FMO DATABASE

FMODB ID: JM8L9

Calculation Name: 3IF8-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H900

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	272
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2996365.603606
FMO2-HF: Nuclear repulsion	2892180.117028
FMO2-HF: Total energy	-104185.486578
FMO2-MP2: Total energy	-104491.841843

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:GLY )

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.209	-0.714	0.527	-1.819	-2.204	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.010

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	-2	LEU	0	0.000	-0.005	3.065	-1.409	0.378	0.106	-0.786	-1.107	0.005
4	A	-1	GLY	0	-0.031	-0.009	4.349	-0.490	-0.453	0.000	-0.024	-0.014	0.000
5	A	0	SER	0	-0.031	-0.008	6.300	-0.312	-0.312	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.051	0.009	8.062	0.163	0.163	0.000	0.000	0.000	0.000
7	A	2	TRP	0	0.008	-0.010	7.431	0.078	0.078	0.000	0.000	0.000	0.000
8	A	3	GLU	-1	-0.904	-0.917	6.873	0.772	0.772	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.961	0.961	7.910	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	5	LEU	0	0.008	0.012	10.811	0.019	0.019	0.000	0.000	0.000	0.000
11	A	6	ASN	0	-0.012	-0.017	7.110	0.089	0.089	0.000	0.000	0.000	0.000
12	A	7	CYS	0	-0.021	0.014	7.973	0.101	0.101	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.044	0.022	5.823	0.114	0.114	0.000	0.000	0.000	0.000
14	A	9	ALA	0	0.002	-0.009	7.077	0.021	0.021	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.727	-0.848	10.442	0.207	0.207	0.000	0.000	0.000	0.000
16	A	11	ASP	-1	-0.838	-0.923	7.997	0.466	0.466	0.000	0.000	0.000	0.000
17	A	12	PHE	0	-0.067	-0.024	9.167	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	13	TYR	0	0.039	0.011	10.519	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	14	SER	0	0.031	0.018	13.207	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	15	ARG	1	0.893	0.941	9.466	-0.512	-0.512	0.000	0.000	0.000	0.000
21	A	16	LEU	0	-0.008	-0.010	13.624	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	17	LEU	0	0.013	0.013	15.862	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	18	GLN	0	-0.013	-0.003	15.270	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	19	LYS	1	0.917	0.970	16.000	-0.260	-0.260	0.000	0.000	0.000	0.000
25	A	20	PHE	0	0.062	0.040	19.988	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	21	ASN	0	-0.002	-0.017	21.883	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-0.981	-0.978	20.993	0.140	0.140	0.000	0.000	0.000	0.000
28	A	23	GLU	-1	-0.788	-0.935	22.972	0.102	0.102	0.000	0.000	0.000	0.000
29	A	24	LYS	1	0.762	0.927	25.317	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	25	LYS	1	0.879	0.915	27.504	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	26	GLY	0	0.030	0.037	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	27	ILE	0	0.009	-0.011	25.767	0.005	0.005	0.000	0.000	0.000	0.000
33	A	28	ARG	1	0.854	0.906	17.735	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.927	0.985	22.084	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.802	-0.898	17.829	0.127	0.127	0.000	0.000	0.000	0.000
36	A	31	PRO	0	-0.034	-0.002	16.954	0.015	0.015	0.000	0.000	0.000	0.000
37	A	32	PHE	0	0.011	0.003	11.753	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.052	0.012	10.631	0.027	0.027	0.000	0.000	0.000	0.000
39	A	34	TYR	0	-0.068	-0.029	5.607	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.865	-0.960	2.677	-1.375	0.296	0.421	-1.009	-1.083	-0.012
41	A	36	ALA	0	-0.007	0.014	6.299	-0.187	-0.187	0.000	0.000	0.000	0.000
42	A	37	ASP	-1	-0.856	-0.938	8.206	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	38	VAL	0	0.008	0.011	8.331	0.051	0.051	0.000	0.000	0.000	0.000
44	A	39	GLN	0	-0.014	-0.010	10.231	0.041	0.041	0.000	0.000	0.000	0.000
45	A	40	VAL	0	0.006	-0.010	12.252	0.011	0.011	0.000	0.000	0.000	0.000
46	A	41	GLN	0	0.015	0.013	15.046	0.000	0.000	0.000	0.000	0.000	0.000
47	A	42	LEU	0	-0.034	-0.014	18.814	0.012	0.012	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.001	0.006	21.339	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	44	SER	0	0.014	-0.012	24.750	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.886	0.928	27.751	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	46	GLY	0	0.092	0.051	31.424	0.000	0.000	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.054	0.002	26.295	0.002	0.002	0.000	0.000	0.000	0.000
53	A	48	PRO	0	-0.001	-0.018	28.816	0.001	0.001	0.000	0.000	0.000	0.000
54	A	49	ASN	0	0.093	0.057	26.628	0.008	0.008	0.000	0.000	0.000	0.000
55	A	50	PRO	0	-0.035	-0.028	23.698	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	51	LEU	0	0.026	0.017	23.500	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.892	0.951	27.303	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.067	-0.023	28.697	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	54	ILE	0	-0.041	-0.019	26.662	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	55	LEU	0	0.009	0.025	27.342	0.000	0.000	0.000	0.000	0.000	0.000
61	A	56	ASN	0	0.014	-0.021	31.745	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-0.895	-0.928	30.851	0.072	0.072	0.000	0.000	0.000	0.000
63	A	58	ASN	0	-0.050	-0.041	30.730	0.007	0.007	0.000	0.000	0.000	0.000
64	A	59	ASP	-1	-0.871	-0.919	28.050	0.089	0.089	0.000	0.000	0.000	0.000
65	A	60	ILE	0	-0.038	-0.034	25.326	0.001	0.001	0.000	0.000	0.000	0.000
66	A	61	VAL	0	-0.007	-0.003	22.264	0.007	0.007	0.000	0.000	0.000	0.000
67	A	62	PHE	0	-0.002	-0.011	17.638	0.003	0.003	0.000	0.000	0.000	0.000
68	A	63	ILE	0	-0.033	-0.013	18.959	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	64	VAL	0	-0.017	-0.011	12.514	0.012	0.012	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.914	-0.974	14.676	0.093	0.093	0.000	0.000	0.000	0.000
71	A	66	LYS	1	0.920	0.964	13.168	0.051	0.051	0.000	0.000	0.000	0.000
72	A	67	VAL	0	-0.048	-0.022	12.361	0.004	0.004	0.000	0.000	0.000	0.000
73	A	68	PRO	0	-0.022	-0.019	14.935	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	69	NME	0	0.017	0.022	18.037	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	96	ACE	0	0.016	-0.005	26.783	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	97	GLY	0	-0.030	-0.017	24.934	0.002	0.002	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.002	0.001	21.161	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	99	LEU	0	0.001	0.014	17.724	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	100	ALA	0	-0.008	-0.004	17.632	0.018	0.018	0.000	0.000	0.000	0.000
80	A	101	LEU	0	-0.013	-0.003	11.299	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	102	PRO	0	0.074	0.032	12.625	0.003	0.003	0.000	0.000	0.000	0.000
82	A	103	VAL	0	0.014	0.014	14.409	0.049	0.049	0.000	0.000	0.000	0.000
83	A	104	GLY	0	-0.002	-0.002	14.261	0.031	0.031	0.000	0.000	0.000	0.000
84	A	105	LYS	1	0.914	0.960	5.601	-0.785	-0.785	0.000	0.000	0.000	0.000
85	A	106	ALA	0	0.052	0.024	11.107	0.117	0.117	0.000	0.000	0.000	0.000
86	A	107	ARG	1	0.978	0.985	13.632	-0.116	-0.116	0.000	0.000	0.000	0.000
87	A	108	GLN	0	0.037	0.024	7.217	0.103	0.103	0.000	0.000	0.000	0.000
88	A	109	LEU	0	-0.020	0.004	8.063	0.072	0.072	0.000	0.000	0.000	0.000
89	A	110	ILE	0	0.008	0.008	11.347	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	111	GLY	0	0.018	0.017	13.737	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	112	LEU	0	0.008	-0.009	7.522	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	113	TYR	0	-0.041	-0.030	12.112	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.003	-0.004	14.919	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	115	MET	0	-0.050	-0.039	12.816	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	116	ALA	0	0.001	0.001	13.707	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	117	HIS	1	0.821	0.902	15.505	-0.276	-0.276	0.000	0.000	0.000	0.000
97	A	118	ASN	0	-0.003	0.012	18.678	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	119	PRO	0	0.031	0.020	20.250	0.004	0.004	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.049	-0.039	22.440	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	121	MET	0	-0.059	-0.012	13.123	0.002	0.002	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.003	-0.004	17.895	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	123	HIS	0	0.019	0.022	16.578	0.030	0.030	0.000	0.000	0.000	0.000
103	A	124	LEU	0	-0.056	-0.056	13.780	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.877	0.932	11.341	-0.255	-0.255	0.000	0.000	0.000	0.000
105	A	126	ILE	0	-0.051	-0.018	15.053	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	127	ASN	0	0.023	0.010	18.136	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	128	LEU	0	-0.013	-0.009	21.621	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	129	PRO	0	0.006	0.003	22.270	0.012	0.012	0.000	0.000	0.000	0.000
109	A	130	VAL	0	-0.008	0.006	19.234	0.002	0.002	0.000	0.000	0.000	0.000
110	A	131	THR	0	-0.032	-0.023	21.825	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	132	ALA	0	0.036	0.002	21.763	0.018	0.018	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.071	-0.037	17.583	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	134	PRO	0	0.026	0.013	21.614	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	135	PRO	0	0.089	0.064	20.942	0.026	0.026	0.000	0.000	0.000	0.000
115	A	136	LEU	0	-0.031	-0.001	14.440	0.006	0.006	0.000	0.000	0.000	0.000
116	A	137	TRP	0	0.037	0.020	18.980	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	138	VAL	0	-0.022	-0.021	14.079	0.012	0.012	0.000	0.000	0.000	0.000
118	A	139	ARG	1	0.957	0.995	17.260	-0.114	-0.114	0.000	0.000	0.000	0.000
119	A	140	CYS	0	-0.070	-0.031	16.936	0.017	0.017	0.000	0.000	0.000	0.000
120	A	141	ASP	-1	-0.814	-0.919	18.222	0.045	0.045	0.000	0.000	0.000	0.000
121	A	142	SER	0	-0.033	-0.008	20.203	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	143	SER	0	-0.056	-0.036	19.996	0.000	0.000	0.000	0.000	0.000	0.000
123	A	144	ASP	-1	-0.840	-0.907	20.867	0.069	0.069	0.000	0.000	0.000	0.000
124	A	145	PRO	0	0.011	0.004	22.691	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.972	-0.989	25.388	0.056	0.056	0.000	0.000	0.000	0.000
126	A	147	GLY	0	-0.093	-0.045	24.978	0.002	0.002	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.004	-0.018	21.270	0.002	0.002	0.000	0.000	0.000	0.000
128	A	149	CYS	0	-0.037	-0.027	21.928	0.000	0.000	0.000	0.000	0.000	0.000
129	A	150	TRP	0	0.005	-0.004	20.269	0.009	0.009	0.000	0.000	0.000	0.000
130	A	151	LEU	0	-0.010	-0.006	17.230	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.044	0.021	19.328	0.016	0.016	0.000	0.000	0.000	0.000
132	A	153	ALA	0	-0.033	-0.017	19.194	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	154	GLU	-1	-0.873	-0.938	21.099	0.120	0.120	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.029	0.001	21.142	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	156	ILE	0	0.025	0.021	24.818	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	157	THR	0	-0.024	-0.025	27.052	0.004	0.004	0.000	0.000	0.000	0.000
137	A	158	THR	0	-0.009	0.013	29.507	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	159	ASN	0	-0.021	-0.026	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	160	ASN	0	-0.016	-0.011	28.696	0.002	0.002	0.000	0.000	0.000	0.000
140	A	161	SER	0	0.004	0.015	28.815	0.008	0.008	0.000	0.000	0.000	0.000
141	A	162	ILE	0	0.038	0.020	23.099	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	THR	0	0.009	-0.025	26.524	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	164	GLY	0	0.010	0.016	25.607	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	165	ILE	0	-0.009	-0.007	21.069	0.008	0.008	0.000	0.000	0.000	0.000
145	A	166	VAL	0	-0.016	0.009	24.420	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	167	LEU	0	-0.014	-0.014	20.395	0.015	0.015	0.000	0.000	0.000	0.000
147	A	168	TYR	0	-0.056	-0.024	23.099	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	169	VAL	0	0.021	-0.004	22.816	0.013	0.013	0.000	0.000	0.000	0.000
149	A	170	VAL	0	0.005	0.012	24.156	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	171	SER	0	0.042	0.028	25.013	0.002	0.002	0.000	0.000	0.000	0.000
151	A	172	CYS	0	-0.015	-0.018	27.476	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.941	0.973	29.443	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	174	ALA	0	0.027	0.014	32.328	0.001	0.001	0.000	0.000	0.000	0.000
154	A	175	ASP	-1	-0.842	-0.921	34.709	0.016	0.016	0.000	0.000	0.000	0.000
155	A	176	LYS	1	0.921	0.973	38.068	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	177	ASN	0	-0.078	-0.046	41.151	0.000	0.000	0.000	0.000	0.000	0.000
157	A	178	TYR	0	0.038	0.013	39.945	0.001	0.001	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.007	-0.007	40.524	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	180	VAL	0	0.004	0.009	39.669	0.002	0.002	0.000	0.000	0.000	0.000
160	A	181	ASN	0	0.040	0.007	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	182	LEU	0	0.075	0.029	42.805	0.002	0.002	0.000	0.000	0.000	0.000
162	A	183	GLU	-1	-0.861	-0.926	43.667	0.031	0.031	0.000	0.000	0.000	0.000
163	A	184	ASN	0	-0.041	-0.024	41.278	0.001	0.001	0.000	0.000	0.000	0.000
164	A	185	LEU	0	0.003	0.002	37.424	0.002	0.002	0.000	0.000	0.000	0.000
165	A	186	LYS	1	0.992	1.008	39.206	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	187	ASN	0	-0.004	-0.010	41.035	0.002	0.002	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.058	-0.013	34.479	0.001	0.001	0.000	0.000	0.000	0.000
168	A	189	HIS	0	0.014	0.004	34.493	0.003	0.003	0.000	0.000	0.000	0.000
169	A	190	LYS	1	0.951	0.971	37.194	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	191	LYS	1	0.921	0.944	38.529	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	192	ARG	1	0.920	0.975	28.489	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	193	HIS	0	-0.005	-0.008	30.800	0.004	0.004	0.000	0.000	0.000	0.000
173	A	194	HIS	0	-0.012	0.015	35.375	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	195	LEU	0	0.028	0.021	37.438	0.000	0.000	0.000	0.000	0.000	0.000
175	A	196	SER	0	-0.007	-0.003	41.211	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	197	THR	0	-0.005	-0.009	44.450	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	198	VAL	0	0.014	0.000	40.449	0.002	0.002	0.000	0.000	0.000	0.000
178	A	199	THR	0	0.002	0.008	41.873	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.015	0.012	41.344	0.001	0.001	0.000	0.000	0.000	0.000
180	A	201	LYS	1	0.995	1.028	38.442	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	202	GLY	0	0.015	0.012	40.606	0.001	0.001	0.000	0.000	0.000	0.000
182	A	203	PHE	0	-0.026	-0.027	37.563	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	ALA	0	-0.002	0.011	40.814	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	205	GLN	0	-0.055	-0.038	36.624	0.000	0.000	0.000	0.000	0.000	0.000
185	A	206	TYR	0	-0.010	-0.004	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	207	GLU	-1	-0.910	-0.962	40.323	0.029	0.029	0.000	0.000	0.000	0.000
187	A	208	LEU	0	-0.033	-0.015	42.969	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	209	PHE	0	-0.011	-0.006	44.266	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.975	0.995	37.183	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	211	SER	0	0.010	-0.011	41.539	0.000	0.000	0.000	0.000	0.000	0.000
191	A	212	NME	0	-0.024	0.006	38.678	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	221	ACE	0	0.031	0.006	37.106	0.000	0.000	0.000	0.000	0.000	0.000
193	A	222	GLN	0	0.002	-0.026	37.573	0.002	0.002	0.000	0.000	0.000	0.000
194	A	223	THR	0	-0.080	-0.024	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.010	0.007	38.439	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	225	ILE	0	0.000	0.006	40.322	0.002	0.002	0.000	0.000	0.000	0.000
197	A	226	ALA	0	0.017	0.015	40.006	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	227	LEU	0	-0.007	0.000	42.066	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	ASP	-1	-0.767	-0.858	38.283	0.045	0.045	0.000	0.000	0.000	0.000
200	A	229	ILE	0	-0.008	-0.013	41.779	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	230	SER	0	-0.033	-0.025	41.070	0.002	0.002	0.000	0.000	0.000	0.000
202	A	231	TRP	0	0.023	0.021	43.195	0.000	0.000	0.000	0.000	0.000	0.000
203	A	232	SER	0	-0.107	-0.078	44.122	0.002	0.002	0.000	0.000	0.000	0.000
204	A	233	PRO	0	-0.008	0.002	45.632	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	234	VAL	0	-0.032	-0.028	42.825	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	235	ASP	-1	-0.950	-0.974	46.062	0.027	0.027	0.000	0.000	0.000	0.000
207	A	236	GLU	-1	-0.901	-0.961	47.604	0.022	0.022	0.000	0.000	0.000	0.000
208	A	237	ILE	0	-0.044	-0.032	43.591	0.002	0.002	0.000	0.000	0.000	0.000
209	A	238	LEU	0	-0.023	-0.026	43.763	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	239	GLN	0	0.082	0.057	46.061	0.000	0.000	0.000	0.000	0.000	0.000
211	A	240	ILE	0	-0.011	-0.007	47.152	0.001	0.001	0.000	0.000	0.000	0.000
212	A	241	PRO	0	-0.023	-0.003	45.937	0.000	0.000	0.000	0.000	0.000	0.000
213	A	242	PRO	0	0.035	0.034	48.493	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	243	LEU	0	0.037	0.013	50.597	0.001	0.001	0.000	0.000	0.000	0.000
215	A	244	SER	0	-0.032	-0.004	51.232	0.000	0.000	0.000	0.000	0.000	0.000
216	A	245	SER	0	-0.071	-0.058	46.801	0.002	0.002	0.000	0.000	0.000	0.000
217	A	246	THR	0	-0.004	0.002	43.587	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	247	ALA	0	-0.003	-0.017	44.587	0.000	0.000	0.000	0.000	0.000	0.000
219	A	248	THR	0	-0.015	-0.005	41.267	0.000	0.000	0.000	0.000	0.000	0.000
220	A	249	LEU	0	0.030	0.023	43.408	0.000	0.000	0.000	0.000	0.000	0.000
221	A	250	ASN	0	-0.062	-0.038	37.540	0.001	0.001	0.000	0.000	0.000	0.000
222	A	251	ILE	0	0.021	0.003	40.253	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.906	0.951	32.834	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	253	NME	0	0.044	0.037	37.132	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	263	ACE	0	0.070	0.026	46.949	0.000	0.000	0.000	0.000	0.000	0.000
226	A	264	HIS	1	0.863	0.916	47.810	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	265	LEU	0	0.044	0.060	47.112	0.000	0.000	0.000	0.000	0.000	0.000
228	A	266	TYR	0	0.065	0.018	50.465	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.955	0.942	53.311	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	268	GLU	-1	-0.895	-0.943	55.054	0.014	0.014	0.000	0.000	0.000	0.000
231	A	269	LEU	0	0.009	0.008	49.157	0.000	0.000	0.000	0.000	0.000	0.000
232	A	270	LYS	1	0.934	0.953	50.182	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	271	PHE	0	0.011	0.008	51.443	0.000	0.000	0.000	0.000	0.000	0.000
234	A	272	LEU	0	0.024	0.016	51.014	0.000	0.000	0.000	0.000	0.000	0.000
235	A	273	LEU	0	-0.006	-0.016	46.467	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	VAL	0	0.017	0.034	48.839	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	LEU	0	0.000	-0.004	50.811	0.000	0.000	0.000	0.000	0.000	0.000
238	A	276	ALA	0	-0.031	-0.010	48.206	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	ASP	-1	-0.841	-0.937	45.662	0.018	0.018	0.000	0.000	0.000	0.000
240	A	278	GLY	0	0.015	0.027	47.362	0.000	0.000	0.000	0.000	0.000	0.000
241	A	279	LEU	0	-0.038	-0.017	50.061	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	ARG	1	0.815	0.927	42.173	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	281	THR	0	-0.072	-0.062	43.956	0.000	0.000	0.000	0.000	0.000	0.000
244	A	282	GLY	0	0.018	0.012	46.550	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	283	VAL	0	-0.039	-0.015	47.498	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.019	-0.019	49.275	0.001	0.001	0.000	0.000	0.000	0.000
247	A	285	GLU	-1	-0.933	-0.951	47.863	0.009	0.009	0.000	0.000	0.000	0.000
248	A	286	TRP	0	-0.034	-0.032	51.602	0.001	0.001	0.000	0.000	0.000	0.000
249	A	287	LEU	0	-0.047	-0.020	52.652	0.000	0.000	0.000	0.000	0.000	0.000
250	A	288	GLU	-1	-0.899	-0.942	55.983	0.007	0.007	0.000	0.000	0.000	0.000
251	A	289	PRO	0	-0.031	-0.003	58.823	0.001	0.001	0.000	0.000	0.000	0.000
252	A	290	LEU	0	0.010	-0.016	59.925	0.000	0.000	0.000	0.000	0.000	0.000
253	A	291	GLU	-1	-0.946	-0.953	63.481	0.008	0.008	0.000	0.000	0.000	0.000
254	A	292	ALA	0	-0.021	-0.015	66.873	0.000	0.000	0.000	0.000	0.000	0.000
255	A	293	LYS	1	0.915	0.972	69.475	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	294	SER	0	-0.002	0.005	67.881	0.000	0.000	0.000	0.000	0.000	0.000
257	A	295	ALA	0	0.033	-0.004	65.127	0.000	0.000	0.000	0.000	0.000	0.000
258	A	296	VAL	0	0.050	0.016	67.190	0.000	0.000	0.000	0.000	0.000	0.000
259	A	297	GLU	-1	-0.885	-0.932	70.286	0.006	0.006	0.000	0.000	0.000	0.000
260	A	298	LEU	0	0.031	0.014	67.547	0.000	0.000	0.000	0.000	0.000	0.000
261	A	299	VAL	0	-0.003	0.007	68.179	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	GLN	0	-0.014	-0.010	71.226	0.000	0.000	0.000	0.000	0.000	0.000
263	A	301	GLU	-1	-0.910	-0.968	74.372	0.007	0.007	0.000	0.000	0.000	0.000
264	A	302	PHE	0	-0.005	0.001	70.492	0.000	0.000	0.000	0.000	0.000	0.000
265	A	303	LEU	0	-0.011	-0.023	73.335	0.000	0.000	0.000	0.000	0.000	0.000
266	A	304	ASN	0	-0.026	-0.024	76.041	0.000	0.000	0.000	0.000	0.000	0.000
267	A	305	ASP	-1	-0.870	-0.942	77.206	0.007	0.007	0.000	0.000	0.000	0.000
268	A	306	LEU	0	-0.023	0.006	74.143	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	ASN	0	-0.068	-0.018	78.637	0.000	0.000	0.000	0.000	0.000	0.000
270	A	308	LYS	1	0.814	0.899	80.835	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	309	LEU	0	-0.050	-0.027	83.213	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	NME	0	0.026	0.037	80.165	0.000	0.000	0.000	0.000	0.000	0.000

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