FMO DATABASE

FMODB ID: JQ5Y9

Calculation Name: 1BG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q44297

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5166603.76723
FMO2-HF: Nuclear repulsion	5038675.557812
FMO2-HF: Total energy	-127928.209419
FMO2-MP2: Total energy	-128305.887919

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:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-22.049	-21.902	17.708	-9.849	-8.007	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.046

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	THR	0	0.008	0.005	3.884	0.378	2.820	-0.017	-1.336	-1.088	0.005
4	A	7	TYR	0	-0.006	-0.015	4.652	-0.448	-0.341	-0.001	-0.007	-0.099	0.000
5	A	8	ALA	0	0.047	0.032	9.113	0.039	0.039	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.063	-0.037	11.903	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.006	-0.001	14.605	0.007	0.007	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.048	0.016	18.261	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.028	-0.013	16.771	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.049	0.027	20.582	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.005	-0.012	21.357	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.060	0.012	19.989	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.058	0.040	17.785	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	17	HIS	0	0.020	0.003	16.347	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.001	0.007	15.967	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.039	0.005	12.852	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.029	0.013	11.985	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.011	-0.005	11.139	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.026	-0.037	10.217	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.020	0.010	7.502	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.088	0.057	6.594	-0.243	-0.243	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.068	-0.027	7.381	-0.239	-0.239	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.775	0.874	6.523	0.237	0.237	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.002	0.027	4.098	0.509	0.939	-0.001	-0.215	-0.214	-0.001
25	A	28	GLN	0	-0.033	-0.003	1.715	-19.751	-22.777	17.724	-8.583	-6.116	-0.055
26	A	29	SER	0	-0.006	-0.009	3.210	-0.565	-0.462	0.006	0.299	-0.409	0.001
27	A	30	VAL	0	-0.061	-0.040	5.187	-0.217	-0.228	-0.001	-0.001	0.013	0.000
28	A	31	LEU	0	0.017	0.014	8.722	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.008	-0.003	12.045	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	33	TRP	0	-0.003	-0.015	14.787	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.825	-0.930	18.403	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.038	0.023	21.862	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.839	-0.912	25.374	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.021	-0.003	25.123	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.036	-0.026	25.878	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.924	0.967	22.561	0.016	0.016	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.015	-0.006	19.753	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.844	0.923	21.766	0.005	0.005	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.855	-0.922	24.041	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.017	-0.015	18.070	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.019	-0.014	18.040	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.872	-0.907	20.739	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.693	0.817	21.338	0.014	0.014	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.006	0.024	18.915	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.035	-0.017	16.198	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.028	-0.016	14.992	0.012	0.012	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.001	0.005	16.423	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.029	0.018	16.709	0.007	0.007	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.893	-0.931	18.532	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.038	0.017	21.537	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.047	-0.026	21.990	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.017	0.003	20.937	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.019	-0.021	14.151	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.028	-0.010	17.518	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.018	0.006	15.615	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.017	-0.011	16.325	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.004	0.019	12.123	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	61	HIS	0	-0.013	-0.029	11.422	0.035	0.035	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.007	0.003	9.825	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.798	-0.870	7.511	0.330	0.330	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.035	-0.014	10.757	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.010	0.016	13.903	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.024	-0.017	16.941	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.042	0.001	19.369	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.914	-0.931	21.395	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.036	0.005	20.030	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.073	0.032	19.299	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.070	-0.057	17.696	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.020	-0.003	15.162	0.017	0.017	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.009	-0.012	14.328	0.007	0.007	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.895	0.955	15.371	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.892	-0.943	12.164	0.013	0.013	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.041	-0.009	10.431	0.037	0.037	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.830	-0.902	7.408	-0.847	-0.847	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.041	-0.029	8.810	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.015	0.006	11.054	0.073	0.073	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.006	0.009	11.372	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.014	0.000	14.812	0.014	0.014	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.045	-0.024	16.981	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.013	-0.003	20.084	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.048	-0.029	23.755	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.065	0.027	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.021	-0.009	27.720	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	HIS	0	-0.014	-0.005	26.838	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	HIS	0	0.000	0.015	23.740	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.084	0.045	25.990	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.008	0.000	28.300	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.007	0.005	21.621	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.000	0.001	24.293	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.031	0.007	25.291	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.107	-0.064	25.165	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.003	-0.005	19.604	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.028	0.021	22.567	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.037	-0.023	24.770	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.062	-0.031	20.146	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.006	0.020	18.619	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.013	-0.017	17.144	0.008	0.008	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.920	-0.968	18.349	-0.141	-0.141	0.000	0.000	0.000	0.000
99	A	102	GLY	0	-0.031	-0.017	15.874	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.008	0.012	13.971	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.045	-0.022	11.770	0.019	0.019	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.019	0.017	14.087	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.011	-0.012	13.330	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.038	-0.006	17.045	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.020	0.008	16.269	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	PRO	0	-0.033	-0.011	20.028	0.004	0.004	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.063	0.010	22.810	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.035	-0.017	24.646	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	THR	0	-0.005	-0.015	27.990	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.014	-0.001	29.335	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.035	0.028	25.798	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.009	-0.016	23.412	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.031	-0.017	24.860	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.783	-0.876	28.434	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.010	-0.002	21.950	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.898	0.939	25.833	0.053	0.053	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.765	0.887	26.672	0.032	0.032	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.035	0.014	28.445	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.004	0.011	22.539	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.792	0.855	27.163	0.061	0.061	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.872	-0.917	29.615	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.097	-0.056	29.018	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.028	-0.006	30.094	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.010	0.007	24.691	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.020	-0.004	22.148	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.798	-0.866	23.412	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.008	-0.002	18.596	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.046	-0.016	16.742	0.010	0.010	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.014	0.019	18.118	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.033	-0.004	19.045	0.007	0.007	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.788	-0.839	19.962	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	135	THR	0	0.032	0.003	18.954	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.035	-0.032	21.923	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.041	-0.019	22.231	0.004	0.004	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.018	0.003	20.107	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.053	0.030	14.504	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	PHE	0	0.013	-0.009	14.433	0.008	0.008	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.041	-0.012	20.434	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.027	-0.015	20.843	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.900	0.955	23.877	0.012	0.012	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.013	0.003	22.547	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.902	-0.935	24.271	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.841	0.888	25.495	0.014	0.014	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.022	-0.001	23.066	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.076	0.041	19.933	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.065	-0.030	20.703	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.022	-0.017	18.299	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	THR	0	0.050	0.045	21.086	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.032	-0.026	18.713	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.002	-0.010	22.085	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.013	-0.004	22.595	0.004	0.004	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.017	0.008	15.955	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.855	0.930	19.985	0.012	0.012	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.009	-0.004	19.190	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.016	0.008	19.307	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.067	-0.013	17.297	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.759	-0.834	20.337	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	161	PHE	0	0.019	-0.010	16.924	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.004	0.018	20.622	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	CYS	0	-0.046	-0.031	19.369	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.047	0.025	21.519	0.009	0.009	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.044	0.001	21.720	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.096	0.040	22.246	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.019	-0.014	22.270	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.858	0.949	16.485	0.194	0.194	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.061	0.026	17.373	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.008	-0.001	16.589	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	171	TRP	0	0.058	0.019	12.919	0.023	0.023	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.021	0.003	12.661	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.002	-0.004	12.139	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.915	-0.954	9.979	-0.358	-0.358	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.065	-0.037	8.104	-0.272	-0.272	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.025	0.014	6.893	-0.256	-0.256	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.032	0.028	8.499	0.135	0.135	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.049	-0.030	4.502	-0.118	-0.094	-0.001	-0.001	-0.022	0.000
176	A	179	VAL	0	-0.048	-0.015	4.745	0.148	0.226	-0.001	-0.005	-0.072	0.000
177	A	180	LEU	0	-0.018	-0.010	7.858	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	181	PRO	0	0.020	0.013	11.031	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.005	0.002	13.344	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.043	-0.031	14.258	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.008	-0.004	16.353	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.007	-0.010	19.132	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.018	0.003	20.684	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.860	-0.914	24.132	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	188	ASN	0	0.017	-0.021	25.517	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.021	0.002	24.010	0.003	0.003	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.002	0.015	26.478	0.003	0.003	0.000	0.000	0.000	0.000
188	A	191	HIS	0	-0.001	-0.024	27.277	0.004	0.004	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.026	-0.030	23.301	0.003	0.003	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.022	-0.019	26.678	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.024	-0.006	29.088	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	THR	0	0.006	-0.002	28.435	0.004	0.004	0.000	0.000	0.000	0.000
193	A	196	ASN	0	-0.004	-0.011	29.940	0.002	0.002	0.000	0.000	0.000	0.000
194	A	197	VAL	0	0.050	0.021	30.837	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.028	-0.011	28.813	0.003	0.003	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.011	0.013	33.028	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.026	-0.002	35.488	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.022	-0.016	34.959	0.001	0.001	0.000	0.000	0.000	0.000
199	A	202	HIS	1	0.805	0.924	31.588	0.013	0.013	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.082	0.057	36.845	0.001	0.001	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.052	0.036	39.905	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.003	-0.004	40.187	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.014	-0.005	39.856	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.004	0.009	42.607	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.051	-0.035	45.489	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.068	-0.033	44.853	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.049	0.040	46.449	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.078	0.032	47.474	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.804	0.914	46.603	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	CYS	0	-0.013	-0.017	42.899	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.964	-0.974	45.355	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.055	-0.032	47.463	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.001	0.005	45.465	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.063	-0.032	46.306	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.033	-0.028	44.747	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.001	0.002	43.240	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLN	0	-0.024	-0.017	40.224	0.000	0.000	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.006	-0.027	37.629	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	TYR	0	0.006	-0.005	33.651	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.007	-0.002	39.632	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.819	-0.901	42.831	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.001	0.023	43.574	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ILE	0	-0.002	0.000	39.919	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	THR	0	0.047	0.023	44.167	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.040	0.002	46.844	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.001	-0.004	47.952	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.006	0.024	44.236	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.037	0.016	43.476	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.003	-0.025	44.099	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.041	-0.014	46.378	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.054	0.014	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.799	-0.898	41.954	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.838	0.928	43.340	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.035	0.017	40.550	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.745	-0.861	37.511	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.010	-0.002	39.983	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.774	-0.884	42.502	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.742	0.836	33.849	0.011	0.011	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.016	0.002	37.688	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.073	-0.043	39.045	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.023	0.005	37.505	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.004	0.007	35.326	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.978	0.988	36.841	0.009	0.009	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.027	0.003	39.302	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.071	-0.041	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.950	-0.971	35.626	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.042	-0.007	31.024	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.066	-0.039	33.434	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.004	0.007	31.181	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.006	0.017	30.462	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	SER	0	0.011	-0.031	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.007	-0.030	34.849	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.056	-0.024	35.385	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.813	-0.865	33.992	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	258	TRP	0	-0.049	-0.013	27.852	0.002	0.002	0.000	0.000	0.000	0.000
256	A	259	TYR	0	-0.083	-0.030	30.906	0.002	0.002	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.014	-0.009	37.198	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.068	-0.025	40.402	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.047	-0.026	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	270	ILE	0	0.047	0.004	39.436	0.000	0.000	0.000	0.000	0.000	0.000
261	A	271	TYR	0	-0.051	-0.027	40.811	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.821	-0.900	42.276	0.002	0.002	0.000	0.000	0.000	0.000
263	A	273	ALA	0	0.032	0.018	37.361	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	VAL	0	-0.072	-0.033	37.955	0.000	0.000	0.000	0.000	0.000	0.000
265	A	275	GLN	0	-0.065	-0.054	39.077	0.001	0.001	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.003	0.015	40.107	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	ASN	0	0.028	0.024	32.501	0.002	0.002	0.000	0.000	0.000	0.000
268	A	278	PRO	0	-0.003	-0.014	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	279	ALA	0	-0.022	-0.012	31.110	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	280	TYR	0	0.013	-0.017	32.310	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	281	ARG	1	0.918	0.964	35.633	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	282	GLY	0	0.013	0.011	36.156	0.000	0.000	0.000	0.000	0.000	0.000
273	A	283	ILE	0	-0.044	-0.012	32.911	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	284	ALA	0	0.017	0.010	36.635	0.000	0.000	0.000	0.000	0.000	0.000
275	A	285	GLY	0	-0.023	-0.004	38.068	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	286	PRO	0	-0.049	-0.028	38.246	0.000	0.000	0.000	0.000	0.000	0.000
277	A	287	ILE	0	0.020	0.016	40.088	0.000	0.000	0.000	0.000	0.000	0.000
278	A	288	ASN	0	0.038	0.015	40.272	0.000	0.000	0.000	0.000	0.000	0.000
279	A	289	LEU	0	0.061	0.030	42.106	0.000	0.000	0.000	0.000	0.000	0.000
280	A	290	ASN	0	-0.031	0.001	40.374	0.000	0.000	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.022	0.011	37.354	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	292	ARG	1	0.894	0.906	27.675	0.018	0.018	0.000	0.000	0.000	0.000
283	A	293	TYR	0	-0.024	-0.013	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	294	PHE	0	0.009	0.009	36.577	0.000	0.000	0.000	0.000	0.000	0.000
285	A	295	PHE	0	0.076	0.013	36.380	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	296	GLU	-1	-0.783	-0.847	28.849	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.777	-0.885	32.729	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	298	VAL	0	0.006	0.016	34.624	0.000	0.000	0.000	0.000	0.000	0.000
289	A	299	SER	0	0.013	-0.014	34.762	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	THR	0	-0.054	-0.040	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.066	0.010	32.159	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.010	-0.001	34.672	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	VAL	0	-0.003	0.008	37.660	0.000	0.000	0.000	0.000	0.000	0.000
294	A	304	PRO	0	0.012	0.017	33.842	0.000	0.000	0.000	0.000	0.000	0.000
295	A	305	LEU	0	0.004	-0.002	35.238	0.000	0.000	0.000	0.000	0.000	0.000
296	A	306	SER	0	-0.017	-0.025	38.039	0.000	0.000	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.879	-0.931	38.910	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	308	LEU	0	0.001	-0.016	34.503	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	GLY	0	0.023	0.010	39.190	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	ARG	1	0.836	0.896	42.129	0.015	0.015	0.000	0.000	0.000	0.000
301	A	311	ALA	0	-0.023	-0.003	40.450	0.000	0.000	0.000	0.000	0.000	0.000
302	A	312	VAL	0	-0.057	-0.026	39.553	0.000	0.000	0.000	0.000	0.000	0.000
303	A	313	ASN	0	-0.079	-0.032	42.815	0.001	0.001	0.000	0.000	0.000	0.000
304	A	314	VAL	0	-0.004	0.007	42.800	0.001	0.001	0.000	0.000	0.000	0.000
305	A	315	PRO	0	-0.049	-0.036	45.198	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	THR	0	0.006	0.013	42.519	0.000	0.000	0.000	0.000	0.000	0.000
307	A	317	PRO	0	-0.005	0.006	45.511	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	LEU	0	-0.032	-0.029	45.913	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ILE	0	-0.004	-0.009	40.310	0.000	0.000	0.000	0.000	0.000	0.000
310	A	320	ASP	-1	-0.731	-0.819	43.702	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	321	ALA	0	0.005	0.009	46.014	0.000	0.000	0.000	0.000	0.000	0.000
312	A	322	VAL	0	-0.009	-0.013	42.816	0.000	0.000	0.000	0.000	0.000	0.000
313	A	323	LEU	0	-0.021	0.001	41.885	0.000	0.000	0.000	0.000	0.000	0.000
314	A	324	ASP	-1	-0.751	-0.835	44.103	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	325	LEU	0	-0.039	-0.009	47.576	0.000	0.000	0.000	0.000	0.000	0.000
316	A	326	ILE	0	-0.016	-0.011	41.885	0.000	0.000	0.000	0.000	0.000	0.000
317	A	327	SER	0	-0.047	-0.043	45.105	0.000	0.000	0.000	0.000	0.000	0.000
318	A	328	SER	0	-0.056	-0.044	46.063	0.000	0.000	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.079	-0.022	46.193	0.000	0.000	0.000	0.000	0.000	0.000
320	A	330	ILE	0	-0.044	-0.026	42.398	0.000	0.000	0.000	0.000	0.000	0.000
321	A	331	ASP	-1	-0.926	-0.936	45.880	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	332	THR	0	-0.032	-0.013	41.374	0.000	0.000	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.786	-0.877	44.265	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	334	PHE	0	0.049	0.005	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	335	ARG	1	0.724	0.814	40.664	0.012	0.012	0.000	0.000	0.000	0.000
326	A	336	LYS	1	0.810	0.890	42.277	0.013	0.013	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.894	-0.936	39.161	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	338	GLY	0	-0.011	-0.006	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	339	ARG	1	0.749	0.829	27.671	0.032	0.032	0.000	0.000	0.000	0.000
330	A	340	THR	0	0.087	0.038	35.527	0.000	0.000	0.000	0.000	0.000	0.000
331	A	341	LEU	0	-0.014	-0.022	36.480	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	342	GLU	-1	-0.980	-0.984	36.682	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	343	LYS	1	0.819	0.904	33.982	0.020	0.020	0.000	0.000	0.000	0.000
334	A	344	LEU	0	-0.017	0.002	31.469	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	345	GLY	0	-0.010	-0.004	32.337	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	346	LEU	0	-0.033	-0.026	33.079	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	347	SER	0	-0.009	-0.004	36.453	0.002	0.002	0.000	0.000	0.000	0.000
338	A	348	GLY	0	0.010	0.007	39.999	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	349	LEU	0	-0.068	-0.015	36.115	0.000	0.000	0.000	0.000	0.000	0.000
340	A	350	THR	0	0.037	0.012	40.420	0.000	0.000	0.000	0.000	0.000	0.000
341	A	351	ALA	0	0.086	0.043	39.484	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	352	ALA	0	0.030	0.009	37.929	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	353	GLY	0	-0.003	0.012	37.175	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	354	ILE	0	0.030	0.000	34.676	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	355	ARG	1	0.883	0.918	32.796	0.027	0.027	0.000	0.000	0.000	0.000
346	A	356	SER	0	-0.024	-0.029	32.149	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	357	ALA	0	-0.018	0.012	32.125	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	358	VAL	0	-0.035	-0.008	28.326	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	359	GLU	-1	-0.798	-0.871	26.955	-0.044	-0.044	0.000	0.000	0.000	0.000

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