FMO DATABASE

FMODB ID: J2269

Calculation Name: 3GWE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GWE

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JY40

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	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5176531.032523
FMO2-HF: Nuclear repulsion	5046399.20483
FMO2-HF: Total energy	-130131.827692
FMO2-MP2: Total energy	-130507.126855

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:4:ALA)

Summations of interaction energy for fragment #1(A:4: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.
-1.92	-0.228	-0.02	-0.866	-0.806	0.001

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.022

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	6	HIS	0	0.000	0.019	3.810	-2.125	-0.433	-0.020	-0.866	-0.806	0.001
4	A	7	PRO	0	0.018	0.015	5.972	0.019	0.019	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.018	0.007	9.345	0.093	0.093	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.853	0.926	9.268	0.079	0.079	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.012	0.018	14.246	0.020	0.020	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.022	-0.013	17.344	0.014	0.014	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.003	0.007	19.280	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.031	0.026	22.019	0.014	0.014	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.768	-0.882	22.940	0.043	0.043	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.079	-0.042	26.689	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.030	0.047	29.925	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.015	0.000	33.497	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.009	0.005	36.683	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.030	-0.020	40.091	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.045	0.040	43.347	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.940	-0.960	46.630	0.006	0.006	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.010	0.002	49.529	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.029	0.002	50.692	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.015	0.006	51.982	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.018	-0.025	52.921	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	ASN	0	0.053	0.018	53.487	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.860	-0.912	56.243	0.007	0.007	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.014	0.010	57.993	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.013	-0.015	54.359	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.018	-0.003	58.992	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.059	-0.020	61.667	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.048	-0.010	59.824	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.062	-0.058	57.795	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.083	0.045	63.310	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.913	-0.935	64.815	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	TRP	0	-0.088	-0.072	57.575	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.091	0.040	60.939	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.089	0.035	57.964	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.883	-0.948	56.785	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.844	0.931	57.259	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.010	0.000	54.036	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.012	0.015	51.203	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.009	0.012	52.347	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.863	0.954	52.809	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.002	-0.023	50.000	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.022	-0.017	48.366	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.074	-0.019	46.824	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.858	0.926	49.235	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.825	-0.918	49.380	0.010	0.010	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.801	0.898	47.983	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.885	0.946	46.233	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.029	-0.013	48.140	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.017	-0.004	47.588	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.028	0.010	49.329	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.003	-0.023	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.911	0.941	52.775	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.847	-0.891	46.918	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.010	-0.048	45.510	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.041	0.014	42.279	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.067	0.028	40.841	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.770	-0.860	41.136	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.047	-0.014	42.040	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.019	-0.013	37.369	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.032	-0.020	37.422	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.762	-0.863	38.348	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.025	-0.003	35.961	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.017	-0.001	33.874	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.815	0.876	34.149	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.768	0.882	35.660	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.013	-0.016	28.820	0.003	0.003	0.000	0.000	0.000	0.000
68	A	71	PHE	0	-0.024	-0.017	29.919	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.039	-0.014	32.180	0.002	0.002	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.094	-0.071	30.889	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.005	0.014	29.706	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.061	-0.017	24.897	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.002	-0.011	24.078	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.048	0.032	26.661	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.008	-0.007	28.733	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.918	-0.972	28.175	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.020	-0.020	24.525	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.040	-0.007	25.282	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.764	-0.884	23.234	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.031	-0.002	26.246	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.029	0.007	28.147	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.000	0.005	28.116	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.008	0.011	31.877	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	CYS	0	-0.043	-0.019	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.008	-0.025	36.112	0.003	0.003	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.023	0.006	39.875	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.048	-0.015	43.141	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.008	0.010	42.632	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.819	-0.892	44.306	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.034	-0.027	45.737	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.021	-0.008	45.864	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.010	0.007	45.002	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.007	-0.011	42.891	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.003	-0.010	37.929	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.040	0.009	40.500	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.017	-0.009	35.248	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	CYS	0	-0.026	-0.009	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.014	0.006	38.446	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.008	-0.003	37.128	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.003	-0.005	34.495	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	HIS	0	-0.004	0.009	36.103	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.795	0.884	39.023	0.010	0.010	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.066	-0.034	34.517	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.026	0.002	35.929	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.057	-0.013	30.999	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	PRO	0	0.041	0.026	29.588	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	THR	0	0.004	-0.011	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	HIS	0	-0.027	-0.004	26.632	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.038	-0.005	28.860	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.008	0.017	28.879	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.009	-0.018	30.468	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.043	-0.018	31.142	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.703	-0.857	34.569	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.032	-0.023	32.926	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.009	0.009	36.355	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.013	-0.001	34.667	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.103	0.041	38.647	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	CYS	0	-0.053	-0.025	37.994	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.051	-0.023	35.480	0.002	0.002	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.039	-0.003	33.902	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	TYR	0	0.049	0.014	28.893	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.021	0.013	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.018	-0.012	28.539	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.022	0.024	29.128	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.011	-0.006	24.982	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.103	-0.051	24.575	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.015	0.001	24.547	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.020	0.010	24.541	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.785	0.859	17.664	0.063	0.063	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.016	0.002	20.090	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.010	0.009	21.110	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.003	0.004	17.377	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.834	-0.904	15.990	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.103	-0.065	15.964	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.028	-0.010	17.397	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.049	-0.015	17.959	0.005	0.005	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.016	-0.004	20.814	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.924	0.950	17.767	0.075	0.075	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.058	-0.040	20.308	0.016	0.016	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.012	0.023	23.132	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.001	0.000	25.483	0.007	0.007	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.024	-0.016	28.107	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.002	-0.002	29.860	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.043	0.021	33.439	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.054	0.019	35.866	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.779	-0.868	39.594	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.001	-0.013	42.816	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	TYR	0	0.033	-0.004	44.215	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.060	-0.058	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.831	0.924	49.081	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.028	-0.019	46.375	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.025	0.006	50.385	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	HIS	0	0.024	0.015	54.170	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.006	-0.005	57.800	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.037	0.016	59.650	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.747	-0.834	56.156	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.886	0.924	56.446	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.089	-0.050	54.451	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.041	0.018	51.554	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.909	0.963	51.471	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.035	-0.013	52.937	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.048	-0.014	48.311	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	PHE	0	-0.022	-0.016	45.050	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.015	0.018	46.093	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	ASP	-1	-0.805	-0.863	45.127	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.010	-0.029	41.929	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.006	0.006	38.413	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.052	-0.043	33.811	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.039	0.028	32.220	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.005	0.001	26.423	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.042	0.043	25.069	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.038	-0.028	21.523	0.008	0.008	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.035	0.011	18.561	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.033	0.018	15.270	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.841	-0.903	14.090	0.134	0.134	0.000	0.000	0.000	0.000
176	A	179	HIS	0	-0.028	-0.028	8.898	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.004	-0.002	8.674	0.145	0.145	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.880	-0.943	7.287	0.079	0.079	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.039	-0.019	9.580	-0.086	-0.086	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.840	-0.917	13.329	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.756	0.857	15.394	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	185	ILE	0	0.010	0.007	17.697	0.005	0.005	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.016	0.029	19.685	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.034	0.019	20.758	0.009	0.009	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.023	-0.018	22.549	0.007	0.007	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.054	-0.005	26.063	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	PHE	0	0.036	0.009	27.052	0.003	0.003	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.013	0.010	32.177	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	THR	0	0.003	0.001	35.910	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.823	-0.887	38.767	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.065	0.043	42.433	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.835	0.883	44.909	0.013	0.013	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.013	-0.011	46.069	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.007	0.006	47.096	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	PRO	0	-0.003	-0.011	47.977	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.013	-0.007	49.094	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.040	-0.028	45.254	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ILE	0	-0.029	-0.002	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.061	0.043	49.800	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.863	0.925	51.611	0.008	0.008	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.011	0.007	53.953	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.021	-0.021	54.549	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	LEU	0	-0.012	0.000	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.013	-0.025	49.391	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.882	0.960	50.823	0.016	0.016	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.876	-0.946	53.571	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.003	0.007	56.472	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.874	0.930	56.731	0.008	0.008	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.009	-0.008	59.882	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	ALA	0	0.010	-0.010	63.441	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.855	-0.920	64.392	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.005	-0.018	59.732	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.012	0.015	61.098	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.813	0.893	63.394	0.006	0.006	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.883	-0.930	63.676	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	219	HIS	0	-0.068	-0.036	59.932	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.892	-0.946	63.256	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.775	-0.882	59.206	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.003	-0.018	61.403	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	SER	0	-0.109	-0.052	60.012	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.056	0.039	62.059	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	ASN	0	-0.089	-0.035	58.567	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.041	0.021	61.207	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.756	0.845	56.528	0.003	0.003	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.048	0.023	59.215	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.794	-0.894	57.619	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.795	-0.868	56.220	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	231	HIS	0	-0.046	0.002	54.889	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.044	-0.025	48.679	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	TYR	0	0.001	0.004	52.531	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	MET	0	0.000	-0.012	47.484	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.026	0.023	51.463	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.020	-0.003	50.442	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.002	-0.003	50.273	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.895	-0.943	50.238	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	239	VAL	0	0.011	0.010	45.278	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.019	-0.004	45.792	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.009	0.005	46.309	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	PHE	0	0.008	-0.005	40.323	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.009	-0.013	41.953	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.002	-0.019	41.571	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.048	0.005	42.882	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.816	-0.915	39.130	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.012	0.020	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	PRO	0	-0.020	-0.016	36.193	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.893	0.948	36.211	0.007	0.007	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.069	-0.025	33.654	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.065	0.016	31.978	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.844	-0.902	31.289	0.005	0.005	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.867	0.924	31.059	0.019	0.019	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.028	-0.017	25.902	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	255	LEU	0	0.009	0.005	26.867	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.013	-0.008	26.776	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.066	-0.028	24.735	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.020	-0.016	22.772	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.018	0.010	22.261	0.003	0.003	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.826	-0.896	22.457	0.048	0.048	0.000	0.000	0.000	0.000
258	A	261	PRO	0	-0.008	0.005	24.898	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.884	0.907	27.860	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.929	-0.977	29.987	0.028	0.028	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.049	-0.037	23.632	0.006	0.006	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.043	0.001	25.987	0.005	0.005	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.818	-0.888	25.955	0.065	0.065	0.000	0.000	0.000	0.000
264	A	267	CYS	0	-0.087	-0.052	28.943	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	268	PHE	0	0.016	-0.002	29.943	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	269	VAL	0	0.016	0.001	30.852	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.011	-0.003	32.934	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	271	HIS	0	0.026	-0.005	35.700	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.008	-0.013	37.415	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.029	-0.004	40.231	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	ASN	0	0.069	0.007	43.198	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	ARG	1	1.002	1.006	44.478	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	276	PHE	0	0.063	0.034	46.086	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	MET	0	-0.022	-0.003	43.559	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.013	0.009	39.767	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	ASP	-1	-0.789	-0.901	42.490	0.013	0.013	0.000	0.000	0.000	0.000
277	A	280	ALA	0	-0.071	-0.021	44.777	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.006	-0.007	40.126	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.804	0.905	39.824	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.889	0.929	40.989	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.843	0.916	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	MET	0	-0.055	-0.028	35.522	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	LYS	1	0.933	0.974	38.144	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	287	ILE	0	-0.008	0.015	35.312	0.001	0.001	0.000	0.000	0.000	0.000
285	A	288	PRO	0	0.008	0.003	36.073	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.816	-0.925	37.811	0.019	0.019	0.000	0.000	0.000	0.000
287	A	290	HIS	0	0.007	0.008	34.683	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.858	0.937	30.507	-0.040	-0.040	0.000	0.000	0.000	0.000
289	A	292	PHE	0	0.007	-0.003	34.323	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	293	PRO	0	0.033	0.027	34.375	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.034	-0.024	37.593	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.036	-0.027	36.566	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	MET	0	0.011	0.017	40.637	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.818	-0.896	42.889	0.013	0.013	0.000	0.000	0.000	0.000
295	A	298	HIS	1	0.810	0.866	44.957	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	299	CYS	0	-0.006	0.017	42.480	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	GLY	0	0.031	0.018	45.085	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	301	ASN	0	0.015	0.005	43.150	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	THR	0	0.050	0.013	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.025	0.010	40.750	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	SER	0	-0.023	-0.014	36.243	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	SER	0	0.010	-0.020	35.705	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	THR	0	-0.050	-0.007	36.830	0.003	0.003	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.001	0.000	31.981	0.002	0.002	0.000	0.000	0.000	0.000
305	A	308	PRO	0	0.022	0.026	31.617	0.004	0.004	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.058	0.034	32.825	0.003	0.003	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.021	0.004	34.824	0.003	0.003	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.009	-0.010	28.534	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.765	-0.866	31.921	0.022	0.022	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.040	-0.033	33.291	0.003	0.003	0.000	0.000	0.000	0.000
311	A	314	MET	0	-0.030	-0.018	31.594	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.826	0.912	27.352	-0.039	-0.039	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.024	0.003	31.904	0.003	0.003	0.000	0.000	0.000	0.000
314	A	317	ASN	0	-0.028	-0.018	35.223	0.003	0.003	0.000	0.000	0.000	0.000
315	A	318	GLY	0	0.017	0.020	32.559	0.000	0.000	0.000	0.000	0.000	0.000
316	A	319	THR	0	-0.039	-0.028	32.759	0.002	0.002	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.061	-0.025	26.702	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	ALA	0	0.020	-0.002	26.434	0.001	0.001	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.844	0.886	20.998	-0.078	-0.078	0.000	0.000	0.000	0.000
320	A	323	GLY	0	-0.025	-0.017	20.271	0.005	0.005	0.000	0.000	0.000	0.000
321	A	324	MET	0	0.008	0.037	21.275	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	325	ARG	1	0.849	0.915	20.344	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	326	LEU	0	0.004	-0.014	24.246	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	327	MET	0	-0.001	0.018	25.849	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	328	LEU	0	-0.022	0.001	27.348	0.001	0.001	0.000	0.000	0.000	0.000
326	A	329	LEU	0	0.011	-0.009	30.024	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.062	0.023	33.059	0.002	0.002	0.000	0.000	0.000	0.000
328	A	331	PHE	0	-0.027	-0.043	35.124	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.014	0.007	38.336	0.002	0.002	0.000	0.000	0.000	0.000
330	A	333	VAL	0	0.032	0.025	41.518	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	334	GLY	0	-0.001	0.011	41.517	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	335	TYR	0	0.049	0.025	42.119	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	SER	0	-0.010	0.017	37.143	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	337	TRP	0	-0.007	-0.021	35.792	0.002	0.002	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.023	0.013	30.987	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	339	GLY	0	0.004	0.001	30.270	0.004	0.004	0.000	0.000	0.000	0.000
337	A	340	CYS	0	-0.022	-0.006	25.032	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	341	LEU	0	0.008	0.027	22.935	0.006	0.006	0.000	0.000	0.000	0.000
339	A	342	VAL	0	0.032	0.008	22.061	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	343	ASN	0	-0.020	0.013	18.484	0.012	0.012	0.000	0.000	0.000	0.000
341	A	344	PHE	0	0.057	0.035	19.909	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)