FMO DATABASE

FMODB ID: G5291

Calculation Name: 3BB7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BB7

Chain ID: A

ChEMBL ID:

UniProt ID: A9J7N5

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	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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4617256.650755
FMO2-HF: Nuclear repulsion	4496132.626136
FMO2-HF: Total energy	-121124.02462
FMO2-MP2: Total energy	-121477.332026

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:39:ALA)

Summations of interaction energy for fragment #1(A:39: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.
-5.001	-2.634	0.005	-1.159	-1.212	0.002

Interaction energy analysis for fragmet #1(A:39:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.005

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	41	GLN	0	-0.021	-0.006	3.162	1.192	3.135	0.003	-0.902	-1.043	0.003
4	A	42	LEU	0	0.067	0.044	6.602	0.112	0.112	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.811	0.891	7.445	1.584	1.584	0.000	0.000	0.000	0.000
6	A	44	GLU	-1	-0.856	-0.929	12.941	-0.400	-0.400	0.000	0.000	0.000	0.000
7	A	45	LEU	0	-0.066	-0.028	15.648	0.000	0.000	0.000	0.000	0.000	0.000
8	A	46	LYS	1	0.830	0.893	19.002	0.326	0.326	0.000	0.000	0.000	0.000
9	A	47	GLN	0	-0.027	-0.007	20.770	0.002	0.002	0.000	0.000	0.000	0.000
10	A	48	THR	0	-0.004	0.007	23.632	0.018	0.018	0.000	0.000	0.000	0.000
11	A	49	HIS	0	-0.017	-0.018	25.841	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.056	-0.046	27.018	0.001	0.001	0.000	0.000	0.000	0.000
13	A	51	TYR	0	0.021	-0.001	22.835	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	52	THR	0	-0.020	0.002	18.484	0.012	0.012	0.000	0.000	0.000	0.000
15	A	53	VAL	0	-0.017	0.001	18.466	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	54	PHE	0	0.041	-0.002	13.607	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	55	GLY	0	0.032	0.016	13.342	0.019	0.019	0.000	0.000	0.000	0.000
18	A	56	TYR	0	-0.030	-0.017	8.120	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.058	-0.049	4.627	0.194	0.240	-0.001	-0.013	-0.032	0.000
20	A	58	ASP	-1	-0.865	-0.925	3.761	-6.594	-6.216	0.003	-0.244	-0.137	-0.001
21	A	59	GLY	0	-0.016	0.010	6.378	0.477	0.477	0.000	0.000	0.000	0.000
22	A	60	GLY	0	0.040	0.017	10.085	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	61	PHE	0	-0.095	-0.068	12.644	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	62	ALA	0	0.027	0.017	14.313	0.055	0.055	0.000	0.000	0.000	0.000
25	A	63	VAL	0	-0.029	-0.008	16.191	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	64	ILE	0	-0.013	-0.008	15.431	0.016	0.016	0.000	0.000	0.000	0.000
27	A	65	SER	0	-0.004	-0.027	19.209	0.011	0.011	0.000	0.000	0.000	0.000
28	A	66	ALA	0	-0.012	-0.021	20.684	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.843	-0.926	22.708	-0.136	-0.136	0.000	0.000	0.000	0.000
30	A	68	ASP	-1	-0.904	-0.947	25.455	-0.143	-0.143	0.000	0.000	0.000	0.000
31	A	69	LEU	0	-0.099	-0.034	26.707	0.012	0.012	0.000	0.000	0.000	0.000
32	A	70	ALA	0	0.017	-0.002	25.837	0.006	0.006	0.000	0.000	0.000	0.000
33	A	71	PRO	0	-0.022	0.000	22.514	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	72	GLU	-1	-0.893	-0.924	16.497	-0.371	-0.371	0.000	0.000	0.000	0.000
35	A	73	LEU	0	-0.029	-0.008	15.055	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	74	LEU	0	-0.005	0.002	18.810	0.037	0.037	0.000	0.000	0.000	0.000
37	A	75	GLY	0	0.008	-0.017	19.752	0.037	0.037	0.000	0.000	0.000	0.000
38	A	76	VAL	0	-0.039	-0.012	14.297	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	77	SER	0	-0.016	-0.031	15.997	0.057	0.057	0.000	0.000	0.000	0.000
40	A	78	GLU	-1	-0.890	-0.943	13.726	-0.418	-0.418	0.000	0.000	0.000	0.000
41	A	79	SER	0	-0.007	0.004	14.345	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	80	ASN	0	-0.016	-0.015	13.420	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.006	0.014	15.664	0.066	0.066	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.025	-0.017	18.178	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.829	-0.891	21.263	-0.273	-0.273	0.000	0.000	0.000	0.000
46	A	84	THR	0	-0.024	-0.049	24.590	0.020	0.020	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.843	-0.955	26.790	-0.164	-0.164	0.000	0.000	0.000	0.000
48	A	86	ASN	0	-0.044	-0.004	26.293	0.025	0.025	0.000	0.000	0.000	0.000
49	A	87	PRO	0	0.046	0.016	29.662	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	88	SER	0	-0.018	-0.016	30.589	0.004	0.004	0.000	0.000	0.000	0.000
51	A	89	PHE	0	0.036	0.028	22.771	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.812	0.904	28.152	0.179	0.179	0.000	0.000	0.000	0.000
53	A	91	TRP	0	-0.057	-0.035	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	92	TRP	0	0.015	0.004	22.953	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	93	LEU	0	-0.006	-0.008	24.652	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.861	0.951	28.589	0.137	0.137	0.000	0.000	0.000	0.000
57	A	95	ALA	0	0.017	0.007	31.580	0.005	0.005	0.000	0.000	0.000	0.000
58	A	96	ILE	0	0.016	0.007	25.795	0.006	0.006	0.000	0.000	0.000	0.000
59	A	97	ASP	-1	-0.871	-0.902	29.155	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	98	GLU	-1	-0.786	-0.879	30.595	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	99	VAL	0	-0.021	-0.012	30.068	0.008	0.008	0.000	0.000	0.000	0.000
62	A	100	ILE	0	0.013	0.016	26.195	0.006	0.006	0.000	0.000	0.000	0.000
63	A	101	THR	0	0.003	-0.016	30.512	0.011	0.011	0.000	0.000	0.000	0.000
64	A	102	ASN	0	-0.028	-0.018	33.418	0.012	0.012	0.000	0.000	0.000	0.000
65	A	103	ALA	0	0.028	0.024	31.858	0.009	0.009	0.000	0.000	0.000	0.000
66	A	104	VAL	0	0.046	0.021	30.855	0.009	0.009	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.837	0.926	33.659	0.102	0.102	0.000	0.000	0.000	0.000
68	A	106	SER	0	-0.076	-0.051	36.744	0.009	0.009	0.000	0.000	0.000	0.000
69	A	107	ASN	0	-0.050	-0.019	35.056	0.001	0.001	0.000	0.000	0.000	0.000
70	A	108	LYS	1	0.882	0.945	34.566	0.092	0.092	0.000	0.000	0.000	0.000
71	A	109	PRO	0	0.010	0.006	30.385	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.020	-0.001	28.211	0.008	0.008	0.000	0.000	0.000	0.000
73	A	111	ASN	0	-0.076	-0.044	29.912	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.002	-0.009	24.871	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	113	ILE	0	-0.053	-0.020	28.028	0.011	0.011	0.000	0.000	0.000	0.000
76	A	114	LYS	1	0.943	0.963	22.898	0.085	0.085	0.000	0.000	0.000	0.000
77	A	115	PRO	0	-0.019	0.019	26.181	0.006	0.006	0.000	0.000	0.000	0.000
78	A	116	ASP	-1	-0.776	-0.873	28.723	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	117	PRO	0	-0.015	-0.013	28.841	0.001	0.001	0.000	0.000	0.000	0.000
80	A	118	SER	0	-0.104	-0.070	30.946	0.006	0.006	0.000	0.000	0.000	0.000
81	A	119	LYS	1	0.776	0.887	34.120	0.047	0.047	0.000	0.000	0.000	0.000
82	A	120	TYR	0	-0.092	-0.072	31.595	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	121	ALA	0	0.030	0.024	29.134	0.006	0.006	0.000	0.000	0.000	0.000
84	A	122	ALA	0	0.003	-0.014	25.496	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	123	GLU	-1	-0.865	-0.917	21.698	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	124	VAL	0	-0.029	-0.010	25.572	0.013	0.013	0.000	0.000	0.000	0.000
87	A	125	SER	0	0.007	0.009	23.181	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	126	THR	0	-0.016	-0.023	22.746	0.006	0.006	0.000	0.000	0.000	0.000
89	A	127	LEU	0	-0.009	0.018	24.883	0.007	0.007	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.090	-0.048	27.777	0.010	0.010	0.000	0.000	0.000	0.000
91	A	129	THR	0	-0.029	-0.036	26.692	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	130	THR	0	-0.053	-0.014	27.399	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	131	THR	0	0.007	-0.006	24.876	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	132	TRP	0	-0.041	-0.040	28.056	0.000	0.000	0.000	0.000	0.000	0.000
95	A	133	GLY	0	0.045	0.031	30.803	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	134	GLN	0	0.010	0.012	32.886	0.013	0.013	0.000	0.000	0.000	0.000
97	A	135	GLN	0	0.012	0.005	35.253	0.011	0.011	0.000	0.000	0.000	0.000
98	A	136	MET	0	-0.014	0.017	37.360	0.005	0.005	0.000	0.000	0.000	0.000
99	A	137	PRO	0	0.006	0.005	35.274	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	138	TYR	0	0.077	0.034	31.402	0.008	0.008	0.000	0.000	0.000	0.000
101	A	139	ASN	0	0.028	-0.016	38.266	0.004	0.004	0.000	0.000	0.000	0.000
102	A	140	LYS	1	0.795	0.868	41.258	0.063	0.063	0.000	0.000	0.000	0.000
103	A	141	LEU	0	-0.032	-0.016	43.188	0.002	0.002	0.000	0.000	0.000	0.000
104	A	142	LEU	0	0.017	0.036	43.294	0.003	0.003	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.054	0.025	46.767	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	144	LYS	1	0.874	0.943	45.601	0.066	0.066	0.000	0.000	0.000	0.000
107	A	145	THR	0	0.058	0.024	46.976	0.003	0.003	0.000	0.000	0.000	0.000
108	A	146	LYS	1	0.934	0.935	48.211	0.056	0.056	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.894	0.950	45.372	0.077	0.077	0.000	0.000	0.000	0.000
110	A	148	GLY	0	0.042	0.034	43.467	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	149	ARG	1	0.796	0.909	42.900	0.073	0.073	0.000	0.000	0.000	0.000
112	A	150	LEU	0	0.016	0.027	43.010	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	151	ILE	0	0.013	0.028	38.060	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	THR	0	-0.019	-0.016	37.921	0.003	0.003	0.000	0.000	0.000	0.000
115	A	153	GLY	0	0.099	0.051	39.373	0.004	0.004	0.000	0.000	0.000	0.000
116	A	154	ALA	0	-0.014	-0.010	35.279	0.001	0.001	0.000	0.000	0.000	0.000
117	A	155	VAL	0	0.046	0.018	36.406	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	156	ALA	0	0.011	0.019	38.746	0.002	0.002	0.000	0.000	0.000	0.000
119	A	157	THR	0	0.009	-0.021	33.556	0.005	0.005	0.000	0.000	0.000	0.000
120	A	158	ALA	0	-0.014	0.012	34.160	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	159	THR	0	0.051	-0.002	35.205	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.036	0.005	37.392	0.004	0.004	0.000	0.000	0.000	0.000
123	A	161	GLN	0	0.008	-0.001	30.743	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	VAL	0	0.024	0.020	34.406	0.003	0.003	0.000	0.000	0.000	0.000
125	A	163	LEU	0	-0.022	-0.017	35.798	0.005	0.005	0.000	0.000	0.000	0.000
126	A	164	ASN	0	0.022	-0.006	34.367	0.010	0.010	0.000	0.000	0.000	0.000
127	A	165	TYR	0	-0.069	-0.025	31.836	0.003	0.003	0.000	0.000	0.000	0.000
128	A	166	PHE	0	-0.001	-0.013	34.869	0.006	0.006	0.000	0.000	0.000	0.000
129	A	167	LYS	1	0.822	0.923	35.067	0.064	0.064	0.000	0.000	0.000	0.000
130	A	168	TYR	0	0.002	0.035	40.057	0.005	0.005	0.000	0.000	0.000	0.000
131	A	169	PRO	0	0.020	0.014	42.756	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	170	VAL	0	0.031	-0.005	45.564	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	171	ARG	1	0.849	0.921	47.566	0.031	0.031	0.000	0.000	0.000	0.000
134	A	172	GLY	0	0.057	0.039	49.988	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ILE	0	-0.065	-0.031	50.567	0.003	0.003	0.000	0.000	0.000	0.000
136	A	174	GLY	0	0.034	0.012	53.763	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	175	SER	0	-0.033	-0.022	54.560	0.000	0.000	0.000	0.000	0.000	0.000
138	A	176	HIS	0	-0.013	0.003	51.782	0.003	0.003	0.000	0.000	0.000	0.000
139	A	177	THR	0	-0.072	-0.049	53.691	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	VAL	0	0.045	0.064	49.783	0.001	0.001	0.000	0.000	0.000	0.000
141	A	179	HIS	0	0.020	-0.002	53.087	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	TYR	0	-0.032	-0.001	48.959	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	181	PRO	0	-0.005	-0.021	52.050	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	ALA	0	0.055	0.020	50.409	0.002	0.002	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.059	-0.031	52.524	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	184	ASP	-1	-0.815	-0.898	55.664	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	185	PRO	0	-0.015	0.005	57.729	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	186	SER	0	-0.065	-0.058	59.694	0.002	0.002	0.000	0.000	0.000	0.000
149	A	187	GLY	0	-0.018	0.009	57.001	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	VAL	0	-0.070	-0.052	53.527	0.001	0.001	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.031	0.023	54.095	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	190	ILE	0	-0.054	-0.027	48.727	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	191	SER	0	0.014	-0.013	52.125	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ALA	0	-0.007	-0.004	49.795	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	193	ASP	-1	-0.787	-0.875	51.761	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	194	PHE	0	0.033	0.009	48.538	0.000	0.000	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.018	0.018	51.588	0.001	0.001	0.000	0.000	0.000	0.000
158	A	196	ASN	0	-0.091	-0.079	54.492	0.003	0.003	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.035	-0.019	48.100	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.038	-0.026	48.369	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	TYR	0	-0.042	-0.040	43.983	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	ASP	-1	-0.804	-0.892	43.252	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	201	TRP	0	0.009	-0.032	39.349	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	202	ALA	0	-0.040	-0.003	38.988	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	203	ASN	0	-0.065	-0.048	38.599	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	204	MET	0	-0.073	-0.009	36.903	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	205	LYS	1	0.834	0.910	32.306	0.071	0.071	0.000	0.000	0.000	0.000
168	A	206	ASP	-1	-0.774	-0.862	28.837	-0.091	-0.091	0.000	0.000	0.000	0.000
169	A	207	ASN	0	0.044	0.036	26.067	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	208	TYR	0	-0.017	-0.038	29.850	0.009	0.009	0.000	0.000	0.000	0.000
171	A	209	SER	0	-0.054	-0.045	27.571	0.001	0.001	0.000	0.000	0.000	0.000
172	A	210	GLY	0	0.029	0.008	29.349	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	211	ASN	0	-0.054	-0.026	30.880	0.001	0.001	0.000	0.000	0.000	0.000
174	A	212	TYR	0	0.024	0.015	33.265	0.003	0.003	0.000	0.000	0.000	0.000
175	A	213	THR	0	-0.017	-0.013	35.965	0.003	0.003	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.861	-0.932	39.672	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	215	ALA	0	0.012	0.010	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	216	GLU	-1	-0.693	-0.828	36.158	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	217	ALA	0	-0.025	0.004	39.086	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.039	0.014	39.998	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	219	ALA	0	0.019	0.041	40.551	0.001	0.001	0.000	0.000	0.000	0.000
182	A	220	VAL	0	0.052	0.023	36.356	0.000	0.000	0.000	0.000	0.000	0.000
183	A	221	ALA	0	-0.013	-0.002	39.615	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	222	THR	0	-0.052	-0.040	41.947	0.001	0.001	0.000	0.000	0.000	0.000
185	A	223	LEU	0	-0.011	0.003	39.109	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	MET	0	-0.024	0.009	35.985	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	225	LEU	0	-0.023	-0.004	41.580	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	226	HIS	0	0.005	0.021	45.250	0.001	0.001	0.000	0.000	0.000	0.000
189	A	227	CYS	0	-0.021	-0.007	41.659	0.001	0.001	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.002	0.018	43.664	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	229	VAL	0	-0.023	-0.018	44.731	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	ALA	0	-0.026	-0.020	46.436	0.002	0.002	0.000	0.000	0.000	0.000
193	A	231	SER	0	-0.021	-0.025	44.311	0.001	0.001	0.000	0.000	0.000	0.000
194	A	232	GLU	-1	-0.838	-0.905	46.610	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	233	MET	0	-0.088	-0.012	41.711	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	234	GLN	0	0.042	0.027	46.648	0.001	0.001	0.000	0.000	0.000	0.000
197	A	235	TYR	0	-0.003	-0.024	44.211	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	236	GLY	0	0.048	0.006	44.788	0.003	0.003	0.000	0.000	0.000	0.000
199	A	237	GLY	0	-0.013	-0.001	44.104	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	238	PRO	0	-0.022	-0.025	39.310	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	239	ASN	0	-0.051	-0.020	38.993	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	240	GLU	-1	-0.850	-0.918	41.063	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	241	GLY	0	0.030	0.020	40.371	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	242	SER	0	-0.055	-0.050	40.845	0.006	0.006	0.000	0.000	0.000	0.000
205	A	243	GLY	0	0.058	0.039	41.235	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	244	ALA	0	-0.001	-0.012	42.838	0.004	0.004	0.000	0.000	0.000	0.000
207	A	245	TYR	0	0.021	0.011	43.064	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	246	MET	0	0.013	0.005	38.174	0.003	0.003	0.000	0.000	0.000	0.000
209	A	247	THR	0	0.004	0.005	43.521	0.003	0.003	0.000	0.000	0.000	0.000
210	A	248	ASP	-1	-0.846	-0.927	47.137	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	249	CYS	0	-0.057	-0.016	42.622	0.001	0.001	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.020	0.010	44.787	0.002	0.002	0.000	0.000	0.000	0.000
213	A	251	ALA	0	-0.016	-0.005	45.867	0.003	0.003	0.000	0.000	0.000	0.000
214	A	252	GLY	0	0.059	0.040	48.250	0.003	0.003	0.000	0.000	0.000	0.000
215	A	253	LEU	0	-0.033	-0.027	42.097	0.002	0.002	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.873	0.938	46.523	0.049	0.049	0.000	0.000	0.000	0.000
217	A	255	THR	0	-0.077	-0.050	49.572	0.003	0.003	0.000	0.000	0.000	0.000
218	A	256	TYR	0	-0.007	0.001	49.512	0.003	0.003	0.000	0.000	0.000	0.000
219	A	257	PHE	0	-0.002	-0.009	44.978	0.001	0.001	0.000	0.000	0.000	0.000
220	A	258	GLY	0	0.051	0.035	47.777	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	PHE	0	-0.043	-0.020	42.249	0.002	0.002	0.000	0.000	0.000	0.000
222	A	260	THR	0	-0.048	-0.058	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ASP	-1	-0.833	-0.874	45.800	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	262	ALA	0	-0.028	0.012	44.538	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.836	-0.909	44.355	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	264	TYR	0	-0.062	-0.040	42.976	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	265	ILE	0	-0.044	-0.013	40.286	0.003	0.003	0.000	0.000	0.000	0.000
228	A	266	THR	0	0.026	-0.009	41.332	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.780	0.864	32.583	0.112	0.112	0.000	0.000	0.000	0.000
230	A	268	ALA	0	0.001	-0.003	40.022	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.063	-0.021	42.834	0.002	0.002	0.000	0.000	0.000	0.000
232	A	270	TYR	0	-0.038	-0.020	40.402	0.005	0.005	0.000	0.000	0.000	0.000
233	A	271	THR	0	-0.013	-0.024	38.661	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	272	ASP	-1	-0.703	-0.831	34.040	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.844	-0.917	34.804	-0.076	-0.076	0.000	0.000	0.000	0.000
236	A	274	GLN	0	0.017	0.017	35.856	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	TRP	0	0.021	0.006	34.453	0.005	0.005	0.000	0.000	0.000	0.000
238	A	276	MET	0	0.009	0.005	29.177	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	277	ASP	-1	-0.782	-0.862	33.479	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	278	ILE	0	-0.044	-0.015	35.635	0.004	0.004	0.000	0.000	0.000	0.000
241	A	279	VAL	0	0.041	0.021	31.217	0.002	0.002	0.000	0.000	0.000	0.000
242	A	280	PHE	0	0.027	0.009	28.104	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	SER	0	-0.011	0.013	32.490	0.006	0.006	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.811	-0.893	35.858	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	283	LEU	0	0.017	0.019	30.266	0.003	0.003	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.028	-0.032	32.468	0.003	0.003	0.000	0.000	0.000	0.000
247	A	285	LYS	1	0.784	0.897	33.358	0.051	0.051	0.000	0.000	0.000	0.000
248	A	286	GLY	0	0.029	0.025	33.231	0.002	0.002	0.000	0.000	0.000	0.000
249	A	287	HIS	1	0.801	0.876	34.321	0.050	0.050	0.000	0.000	0.000	0.000
250	A	288	PRO	0	0.039	0.023	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	289	LEU	0	-0.044	-0.012	33.152	0.007	0.007	0.000	0.000	0.000	0.000
252	A	290	ILE	0	0.016	0.016	33.867	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	291	TYR	0	-0.008	-0.021	33.299	0.007	0.007	0.000	0.000	0.000	0.000
254	A	292	GLY	0	0.009	-0.015	34.873	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	293	GLY	0	0.037	0.036	36.411	0.004	0.004	0.000	0.000	0.000	0.000
256	A	294	VAL	0	-0.042	-0.048	39.154	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	302	ASP	-1	-0.922	-0.988	38.376	-0.118	-0.118	0.000	0.000	0.000	0.000
258	A	303	ALA	0	-0.016	-0.003	40.039	0.004	0.004	0.000	0.000	0.000	0.000
259	A	304	GLY	0	0.023	0.028	39.297	0.004	0.004	0.000	0.000	0.000	0.000
260	A	305	HIS	1	0.751	0.878	34.255	0.112	0.112	0.000	0.000	0.000	0.000
261	A	306	ALA	0	-0.020	-0.020	34.866	0.005	0.005	0.000	0.000	0.000	0.000
262	A	307	PHE	0	0.010	0.015	30.184	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	308	VAL	0	-0.002	-0.001	30.722	0.011	0.011	0.000	0.000	0.000	0.000
264	A	309	ILE	0	0.005	0.020	29.143	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	310	ASP	-1	-0.747	-0.876	26.605	-0.129	-0.129	0.000	0.000	0.000	0.000
266	A	311	GLY	0	0.079	0.030	26.353	0.007	0.007	0.000	0.000	0.000	0.000
267	A	312	TYR	0	-0.059	-0.024	25.174	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	313	ASN	0	0.069	0.036	19.958	0.020	0.020	0.000	0.000	0.000	0.000
269	A	314	LYS	1	0.875	0.898	20.528	0.045	0.045	0.000	0.000	0.000	0.000
270	A	315	ALA	0	-0.060	-0.028	20.503	0.010	0.010	0.000	0.000	0.000	0.000
271	A	316	GLY	0	0.030	0.007	22.567	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	317	LEU	0	-0.088	-0.023	19.577	0.000	0.000	0.000	0.000	0.000	0.000
273	A	318	VAL	0	0.010	0.000	23.732	0.013	0.013	0.000	0.000	0.000	0.000
274	A	319	SER	0	-0.043	-0.033	23.661	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	320	VAL	0	-0.012	-0.018	24.296	0.020	0.020	0.000	0.000	0.000	0.000
276	A	321	ASN	0	0.060	0.054	24.897	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	322	TRP	0	-0.012	-0.045	23.933	0.028	0.028	0.000	0.000	0.000	0.000
278	A	323	GLY	0	0.018	0.017	28.834	0.008	0.008	0.000	0.000	0.000	0.000
279	A	324	TRP	0	-0.062	-0.056	28.286	0.017	0.017	0.000	0.000	0.000	0.000
280	A	325	ASN	0	-0.036	-0.047	27.904	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	326	GLY	0	0.084	0.059	24.687	0.001	0.001	0.000	0.000	0.000	0.000
282	A	327	ASP	-1	-0.869	-0.891	23.183	-0.246	-0.246	0.000	0.000	0.000	0.000
283	A	328	VAL	0	-0.005	-0.006	20.396	0.010	0.010	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.755	-0.855	21.821	-0.198	-0.198	0.000	0.000	0.000	0.000
285	A	330	GLY	0	-0.023	0.007	20.215	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	331	TYR	0	-0.031	-0.021	19.395	0.043	0.043	0.000	0.000	0.000	0.000
287	A	332	TYR	0	0.002	-0.025	20.634	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.821	0.901	22.894	0.190	0.190	0.000	0.000	0.000	0.000
289	A	334	ILE	0	0.046	0.018	25.223	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	335	ASP	-1	-0.734	-0.856	27.073	-0.136	-0.136	0.000	0.000	0.000	0.000
291	A	336	LEU	0	0.036	0.018	25.748	0.007	0.007	0.000	0.000	0.000	0.000
292	A	337	LEU	0	-0.041	-0.003	29.548	0.001	0.001	0.000	0.000	0.000	0.000
293	A	338	ASN	0	-0.003	-0.018	32.251	0.007	0.007	0.000	0.000	0.000	0.000
294	A	339	PRO	0	-0.009	-0.005	35.586	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	340	GLY	0	0.044	0.043	38.687	0.003	0.003	0.000	0.000	0.000	0.000
296	A	341	ASN	0	-0.027	-0.028	40.378	0.003	0.003	0.000	0.000	0.000	0.000
297	A	342	MET	0	0.020	0.000	42.846	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	343	TYR	0	-0.039	-0.016	43.900	0.002	0.002	0.000	0.000	0.000	0.000
299	A	344	SER	0	-0.029	0.003	38.813	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	345	PHE	0	0.045	-0.003	35.585	0.001	0.001	0.000	0.000	0.000	0.000
301	A	346	THR	0	-0.023	-0.014	33.978	0.000	0.000	0.000	0.000	0.000	0.000
302	A	347	ALA	0	0.005	0.015	36.569	0.003	0.003	0.000	0.000	0.000	0.000
303	A	348	GLU	-1	-0.839	-0.855	38.071	-0.104	-0.104	0.000	0.000	0.000	0.000
304	A	349	GLN	0	-0.073	-0.051	34.041	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	350	ASP	-1	-0.796	-0.877	37.903	-0.074	-0.074	0.000	0.000	0.000	0.000
306	A	351	MET	0	-0.045	-0.022	36.321	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	352	VAL	0	-0.036	-0.024	38.745	0.006	0.006	0.000	0.000	0.000	0.000
308	A	353	ARG	1	0.842	0.912	38.997	0.052	0.052	0.000	0.000	0.000	0.000
309	A	354	GLY	0	0.037	0.016	40.620	0.002	0.002	0.000	0.000	0.000	0.000
310	A	355	VAL	0	-0.043	-0.021	39.649	0.003	0.003	0.000	0.000	0.000	0.000
311	A	356	TYR	0	-0.041	-0.056	39.637	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	357	GLY	0	-0.016	0.006	41.166	0.002	0.002	0.000	0.000	0.000	0.000
313	A	358	LYS	1	0.876	0.936	43.192	0.036	0.036	0.000	0.000	0.000	0.000
314	A	359	PRO	0	0.003	0.002	46.230	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ALA)