FMO DATABASE

FMODB ID: KG833

Calculation Name: 3G87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G87

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JF88

Base Structure: X-ray

Registration Date: 2023-09-22

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4050261.957029
FMO2-HF: Nuclear repulsion	3938708.359553
FMO2-HF: Total energy	-111553.597476
FMO2-MP2: Total energy	-111877.615261

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.
-10.228	-5.426	6.87	-5.429	-6.244	-0.037

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 : -0.048 / q_NPA : -0.031

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	LEU	0	0.003	0.038	3.906	-0.772	0.456	-0.012	-0.480	-0.737	0.001
4	A	7	ASN	0	0.037	-0.007	4.434	-1.646	-1.530	-0.001	-0.018	-0.097	0.000
5	A	8	THR	0	-0.032	-0.007	6.312	0.939	0.939	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.022	0.021	8.526	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	10	MET	0	-0.034	-0.013	10.820	0.077	0.077	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.038	0.025	13.729	0.029	0.029	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.038	0.026	17.226	0.001	0.001	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.042	0.022	19.412	0.031	0.031	0.000	0.000	0.000	0.000
11	A	14	GLN	0	0.000	-0.015	22.967	0.019	0.019	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.059	-0.033	25.465	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.021	-0.008	21.728	0.005	0.005	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.071	0.048	23.708	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.005	-0.023	26.175	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.862	0.936	27.848	0.105	0.105	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.007	0.000	28.371	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.080	-0.007	24.683	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.029	-0.002	23.916	0.011	0.011	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.015	0.008	24.526	0.006	0.006	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.023	-0.007	25.539	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.004	-0.001	20.620	0.011	0.011	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.002	-0.002	24.746	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.779	-0.861	28.018	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.724	0.829	19.493	0.030	0.030	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.028	-0.016	21.031	0.004	0.004	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.016	0.018	26.979	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.886	-0.946	30.184	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.013	0.011	24.950	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.023	-0.043	29.120	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.005	0.013	30.719	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.024	-0.033	30.336	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.037	-0.029	30.270	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.768	-0.892	32.399	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.038	-0.014	35.612	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.060	-0.023	33.680	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.064	-0.030	32.182	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.013	0.005	36.677	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.047	-0.037	34.427	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.040	-0.017	35.834	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.030	-0.003	30.001	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.874	0.923	31.033	0.061	0.061	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.019	0.017	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.055	-0.014	32.700	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.026	-0.015	28.634	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.047	-0.008	29.272	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.863	-0.945	31.241	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.821	-0.908	33.530	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.012	-0.018	35.505	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.794	0.865	39.141	0.094	0.094	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.918	-0.939	36.946	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.844	-0.913	36.701	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.008	0.012	30.018	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.016	0.016	31.911	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.895	0.967	33.407	0.113	0.113	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.060	0.033	31.884	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.043	0.014	33.035	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	61	PHE	0	-0.007	-0.007	33.973	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.064	-0.066	28.530	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.011	-0.015	28.412	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.044	0.015	28.055	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.054	0.032	28.501	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.003	-0.002	23.502	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.023	0.005	23.715	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.046	0.024	23.783	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.045	0.022	22.011	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.066	-0.044	19.877	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.001	-0.005	19.258	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.004	0.009	20.286	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.021	-0.016	16.293	0.023	0.023	0.000	0.000	0.000	0.000
71	A	74	TYR	0	0.003	-0.003	14.981	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.036	0.010	16.216	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.011	0.002	18.121	0.030	0.030	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.832	0.917	7.972	0.609	0.609	0.000	0.000	0.000	0.000
75	A	78	CYS	0	-0.099	-0.042	13.582	0.028	0.028	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.883	-0.930	14.885	0.016	0.016	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.832	-0.871	15.420	0.058	0.058	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.100	-0.073	10.249	0.036	0.036	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.021	0.009	11.457	0.139	0.139	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.856	-0.908	7.213	-0.570	-0.570	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.002	-0.007	9.820	0.008	0.008	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.073	-0.025	9.519	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.790	-0.896	8.231	-1.042	-1.042	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.050	-0.045	9.796	0.170	0.170	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.017	0.021	12.121	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.002	-0.002	14.479	0.060	0.060	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.029	0.006	15.882	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	91	HIS	0	-0.051	-0.012	18.531	0.041	0.041	0.000	0.000	0.000	0.000
89	A	92	SER	0	0.023	-0.021	20.677	0.042	0.042	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.055	-0.023	24.078	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.078	0.030	20.537	0.009	0.009	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.789	-0.840	20.293	-0.421	-0.421	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.015	-0.013	21.679	0.007	0.007	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.030	0.003	19.746	0.011	0.011	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.017	0.016	17.986	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.031	-0.001	18.958	0.006	0.006	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.065	-0.019	21.513	0.017	0.017	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.011	0.008	16.562	0.025	0.025	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.012	0.009	18.140	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.019	0.016	19.662	0.028	0.028	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.078	-0.026	22.729	0.013	0.013	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.029	-0.020	25.200	0.018	0.018	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.771	-0.862	25.554	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.052	0.014	25.064	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.758	-0.864	26.982	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.102	-0.072	29.933	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.056	0.030	27.332	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.007	0.015	28.393	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.879	0.925	30.060	0.114	0.114	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.086	-0.032	29.419	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.002	-0.006	27.574	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.053	0.031	30.878	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.891	0.964	34.195	0.131	0.131	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.848	0.904	27.525	0.259	0.259	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.003	0.009	32.300	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.859	-0.921	33.873	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.040	-0.011	36.804	0.004	0.004	0.000	0.000	0.000	0.000
118	A	121	MET	0	-0.027	0.000	30.644	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.071	-0.047	36.068	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.039	-0.024	38.003	0.005	0.005	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.037	-0.005	38.424	0.005	0.005	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.845	0.922	40.510	0.119	0.119	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.881	-0.950	42.563	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.007	0.012	39.088	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.054	-0.031	36.849	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.014	-0.002	29.621	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.013	0.008	32.440	0.008	0.008	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.003	0.011	27.409	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.000	-0.003	28.811	0.016	0.016	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.037	-0.022	25.516	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.044	-0.045	26.760	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.014	0.020	28.325	0.016	0.016	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.044	-0.042	27.971	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.894	0.919	26.567	0.297	0.297	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.811	-0.893	29.926	-0.243	-0.243	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.043	-0.016	31.931	0.006	0.006	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.002	0.024	29.991	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.824	-0.922	32.255	-0.218	-0.218	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.893	0.948	35.703	0.159	0.159	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.050	-0.037	36.997	0.010	0.010	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.022	-0.018	35.361	0.006	0.006	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.908	-0.951	39.383	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.909	-0.944	41.764	-0.128	-0.128	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.106	-0.063	42.041	0.010	0.010	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.016	0.016	44.596	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.100	-0.047	40.123	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.036	0.012	40.868	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.858	-0.915	41.013	-0.135	-0.135	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.049	-0.056	36.395	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.031	0.019	34.355	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.016	-0.013	28.213	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.015	0.008	29.607	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.076	-0.045	24.290	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.805	-0.883	23.229	-0.375	-0.375	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.025	0.009	20.760	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	159	THR	0	0.003	-0.023	18.205	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.012	0.003	19.550	0.039	0.039	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.009	0.014	22.495	0.029	0.029	0.000	0.000	0.000	0.000
159	A	162	GLN	0	-0.012	-0.006	20.919	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.052	0.047	23.825	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.023	-0.005	26.138	0.014	0.014	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.023	0.040	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.041	-0.035	32.171	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.098	0.055	34.520	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.015	0.017	38.171	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.026	0.009	40.512	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.074	0.027	41.559	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.796	-0.870	41.126	-0.134	-0.134	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.027	0.013	35.549	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.066	-0.038	38.992	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.886	0.930	41.411	0.108	0.108	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.051	0.029	37.605	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.940	-0.954	37.917	-0.141	-0.141	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.006	-0.011	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.029	-0.005	39.025	0.002	0.002	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.046	-0.028	34.359	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.043	-0.022	35.235	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	181	HIS	1	0.880	0.920	36.194	0.162	0.162	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.869	-0.916	35.479	-0.151	-0.151	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.896	0.950	27.353	0.227	0.227	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.052	-0.028	31.461	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.972	0.986	27.565	0.225	0.225	0.000	0.000	0.000	0.000
183	A	186	TYR	0	0.006	-0.017	31.597	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.013	0.002	28.936	0.006	0.006	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.977	1.011	32.190	0.139	0.139	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.036	-0.016	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.017	-0.024	32.330	0.017	0.017	0.000	0.000	0.000	0.000
188	A	191	THR	0	0.053	0.022	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.012	0.003	35.547	0.007	0.007	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.028	0.016	36.677	0.008	0.008	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.001	0.017	35.381	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.018	-0.026	31.227	0.002	0.002	0.000	0.000	0.000	0.000
193	A	196	HIS	0	0.025	0.039	27.680	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.067	0.029	31.361	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.870	0.907	34.543	0.140	0.140	0.000	0.000	0.000	0.000
196	A	199	PHE	0	-0.015	-0.005	37.807	0.007	0.007	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.052	-0.003	33.930	0.006	0.006	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.977	0.994	36.074	0.171	0.171	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.035	0.019	38.605	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.038	0.027	36.656	0.003	0.003	0.000	0.000	0.000	0.000
201	A	204	GLN	0	0.000	-0.008	33.913	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.004	-0.003	36.248	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.031	0.021	39.251	0.003	0.003	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.024	-0.026	30.942	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.025	-0.002	35.585	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.035	-0.007	36.558	0.003	0.003	0.000	0.000	0.000	0.000
207	A	210	HIS	0	0.000	-0.002	35.170	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.023	-0.003	31.517	0.003	0.003	0.000	0.000	0.000	0.000
209	A	212	GLN	0	-0.005	0.007	35.632	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.043	-0.006	38.256	0.009	0.009	0.000	0.000	0.000	0.000
211	A	214	PHE	0	0.002	0.017	33.336	0.004	0.004	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.805	0.886	33.906	0.113	0.113	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.005	0.003	28.512	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.002	0.017	26.865	0.004	0.004	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.749	-0.871	25.762	-0.214	-0.214	0.000	0.000	0.000	0.000
216	A	219	PRO	0	-0.046	-0.045	21.070	0.008	0.008	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.016	0.004	20.158	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	ILE	0	0.001	0.005	14.234	0.002	0.002	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.007	-0.005	15.311	0.021	0.021	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.043	0.022	16.200	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.078	-0.044	15.329	0.053	0.053	0.000	0.000	0.000	0.000
222	A	225	SER	0	0.007	0.012	18.300	0.009	0.009	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.059	-0.074	20.620	0.003	0.003	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.052	0.047	22.674	0.004	0.004	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.025	-0.004	23.949	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.002	0.020	20.194	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.878	0.931	19.801	0.430	0.430	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.006	0.000	18.125	0.003	0.003	0.000	0.000	0.000	0.000
229	A	232	TYR	0	-0.056	-0.039	20.400	0.047	0.047	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.852	-0.905	23.309	-0.233	-0.233	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.039	-0.032	25.596	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	235	GLY	0	0.001	-0.005	27.564	0.009	0.009	0.000	0.000	0.000	0.000
233	A	236	ARG	1	0.721	0.840	28.529	0.216	0.216	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.036	0.028	25.978	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	238	SER	0	0.039	0.003	28.116	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.864	-0.908	31.073	-0.195	-0.195	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.015	-0.017	27.380	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.007	0.002	26.194	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.032	-0.020	28.491	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	GLN	0	0.006	-0.001	30.349	0.008	0.008	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.000	-0.005	24.775	0.016	0.016	0.000	0.000	0.000	0.000
242	A	245	ILE	0	0.000	0.000	28.670	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.046	-0.020	31.235	0.004	0.004	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.064	-0.023	29.221	0.010	0.010	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.015	0.002	27.548	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	249	VAL	0	-0.033	-0.010	22.418	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.764	0.838	22.666	0.354	0.354	0.000	0.000	0.000	0.000
248	A	251	TRP	0	0.040	0.024	14.718	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	252	CYS	0	0.002	0.006	17.531	-0.087	-0.087	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.812	-0.883	17.336	-0.457	-0.457	0.000	0.000	0.000	0.000
251	A	254	SER	0	0.014	-0.005	17.054	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.003	0.011	11.858	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.868	0.907	13.138	0.481	0.481	0.000	0.000	0.000	0.000
254	A	257	TYR	0	0.006	0.008	14.989	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.030	0.012	10.801	0.014	0.014	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.067	-0.039	9.284	-0.130	-0.130	0.000	0.000	0.000	0.000
257	A	260	ALA	0	-0.008	-0.004	11.050	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.056	0.035	13.102	0.058	0.058	0.000	0.000	0.000	0.000
259	A	262	ALA	0	-0.012	-0.014	7.767	0.074	0.074	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.005	0.007	9.897	0.113	0.113	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.990	-0.982	11.256	-0.383	-0.383	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.782	0.875	11.418	0.811	0.811	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.016	0.009	10.798	0.080	0.080	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.827	-0.904	7.113	-0.451	-0.451	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.061	-0.028	2.479	-0.953	-0.405	0.542	-0.360	-0.730	0.000
266	A	269	ILE	0	0.061	0.020	4.000	-0.260	-0.001	0.001	-0.086	-0.174	0.000
267	A	270	GLU	-1	-0.882	-0.928	2.008	-11.188	-8.592	6.332	-4.454	-4.474	-0.038
268	A	271	PHE	0	-0.010	-0.037	3.752	0.864	0.919	0.008	-0.031	-0.032	0.000
269	A	272	THR	0	0.030	0.014	7.254	0.169	0.169	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.786	-0.871	9.270	-0.532	-0.532	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.028	-0.014	12.061	0.095	0.095	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.068	0.011	15.075	0.035	0.035	0.000	0.000	0.000	0.000
273	A	276	HIS	0	-0.094	-0.035	18.010	0.008	0.008	0.000	0.000	0.000	0.000
274	A	277	GLY	0	0.007	0.003	19.632	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.767	-0.857	15.764	-0.459	-0.459	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.013	-0.017	16.701	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.013	-0.023	14.792	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.013	-0.032	11.270	-0.131	-0.131	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.800	0.867	12.876	0.347	0.347	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.053	-0.018	15.624	0.019	0.019	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.036	0.017	9.468	0.018	0.018	0.000	0.000	0.000	0.000
282	A	285	HIS	0	0.001	0.009	11.890	0.058	0.058	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.007	-0.018	12.804	0.042	0.042	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.006	0.003	14.162	0.053	0.053	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.830	0.920	5.414	3.098	3.098	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.866	0.962	12.942	0.561	0.561	0.000	0.000	0.000	0.000
287	A	290	GLN	0	-0.053	-0.020	15.314	0.060	0.060	0.000	0.000	0.000	0.000
288	A	291	THR	0	0.010	-0.012	15.048	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	292	PRO	0	0.025	0.028	15.287	-0.055	-0.055	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.036	0.022	12.418	-0.012	-0.012	0.000	0.000	0.000	0.000

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