FMO DATABASE

FMODB ID: 766GK

Calculation Name: 3TCV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCV

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YIN4

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2868010.715811
FMO2-HF: Nuclear repulsion	2778988.314474
FMO2-HF: Total energy	-89022.401337
FMO2-MP2: Total energy	-89286.895786

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:LEU)

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

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.
-4.977	-1.195	3.544	-2.109	-5.217	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.013

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	ASN	0	-0.011	-0.007	3.234	-2.900	-0.763	0.031	-0.878	-1.290	0.001
4	A	7	TRP	0	-0.070	-0.020	2.610	-1.653	0.265	0.498	-0.623	-1.793	-0.002
5	A	8	THR	0	-0.003	-0.004	4.490	0.132	0.216	0.000	-0.027	-0.057	0.000
6	A	9	PRO	0	-0.014	-0.008	7.862	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.859	0.938	7.957	0.472	0.472	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.011	0.004	11.509	0.019	0.019	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.993	1.004	15.046	0.133	0.133	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.022	0.020	17.168	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.933	-0.975	19.387	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.836	0.909	22.847	0.100	0.100	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.910	0.960	22.885	0.067	0.067	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.026	0.009	26.812	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.049	-0.016	22.112	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.770	-0.848	27.099	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.022	0.018	28.722	0.002	0.002	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.886	0.936	29.588	0.017	0.017	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.092	-0.071	31.152	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.004	0.008	29.397	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.831	0.885	30.962	0.038	0.038	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.038	-0.004	25.696	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.795	-0.892	29.431	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.005	0.001	28.198	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.026	-0.005	29.941	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.014	-0.002	32.147	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.079	0.037	35.396	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.013	-0.008	38.217	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.891	0.946	36.212	0.044	0.044	0.000	0.000	0.000	0.000
30	A	33	HIS	0	0.018	-0.013	33.904	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.040	0.028	38.485	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.865	-0.932	40.207	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.862	-0.940	40.648	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.022	-0.011	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.021	0.009	38.887	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.017	0.023	41.455	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.002	0.006	38.791	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.090	-0.047	38.009	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.041	-0.017	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.009	-0.001	41.109	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.916	-0.966	44.040	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.803	-0.867	41.974	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.008	-0.006	40.436	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.854	-0.949	39.781	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.009	0.001	39.818	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.716	0.841	36.574	0.043	0.043	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.021	0.001	35.245	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.041	-0.004	35.817	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	TRP	0	-0.038	-0.046	31.621	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.062	-0.008	30.407	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.014	-0.016	26.601	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.829	-0.905	31.675	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.012	-0.001	35.056	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.003	0.013	38.609	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	PRO	0	-0.044	-0.005	39.374	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.077	0.038	42.222	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.014	-0.015	45.616	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.842	0.898	42.243	0.043	0.043	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.005	-0.005	44.194	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.895	-0.961	44.209	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.013	-0.008	37.202	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.815	-0.894	39.553	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.000	0.002	39.342	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	TRP	0	-0.034	-0.008	31.490	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.011	0.027	34.765	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.833	-0.905	35.181	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.956	0.971	31.201	0.090	0.090	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.022	-0.012	30.721	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.028	-0.039	30.327	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.807	0.901	31.363	0.065	0.065	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.056	-0.014	26.626	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.867	-0.937	23.959	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.846	-0.910	20.220	-0.205	-0.205	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.006	-0.020	23.265	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.015	0.023	22.586	0.010	0.010	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.025	-0.004	24.696	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.040	-0.022	24.098	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.017	0.012	28.829	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.030	-0.022	29.495	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.003	-0.004	32.114	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.790	-0.891	34.396	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.793	0.871	33.727	0.028	0.028	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.049	-0.009	37.350	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.037	-0.041	40.108	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.006	-0.013	39.926	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.903	0.969	40.367	0.028	0.028	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.012	-0.009	35.732	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.009	-0.005	35.703	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.005	-0.015	33.716	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.800	0.910	30.186	0.081	0.081	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.004	0.000	25.099	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.016	0.006	24.609	0.003	0.003	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.003	0.016	18.461	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.026	-0.010	19.644	0.014	0.014	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.806	0.880	16.382	0.219	0.219	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.030	-0.009	15.890	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.785	-0.878	11.512	-0.543	-0.543	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.028	-0.005	11.313	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.027	0.004	10.426	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.055	-0.045	6.869	-0.365	-0.365	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.001	0.015	6.821	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.001	-0.006	8.914	0.026	0.026	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.009	0.000	10.975	0.025	0.025	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.774	-0.877	14.650	-0.173	-0.173	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.070	-0.019	17.698	0.011	0.011	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.057	0.007	20.699	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.012	-0.023	23.661	0.009	0.009	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.011	0.013	24.381	0.005	0.005	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.046	-0.039	28.384	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	TRP	0	-0.029	-0.024	26.664	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.085	0.038	33.302	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.020	-0.004	36.902	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.008	0.005	38.783	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.017	0.009	32.588	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.045	-0.004	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.917	0.934	31.909	0.056	0.056	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.964	1.003	34.401	0.031	0.031	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.022	0.000	32.001	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.074	0.042	30.794	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.027	0.024	30.401	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	THR	0	0.001	-0.004	26.238	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.749	-0.867	25.978	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.010	0.015	26.076	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	GLN	0	0.054	0.029	20.528	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.010	0.002	21.314	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.033	-0.017	21.426	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.027	0.013	20.511	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.019	0.023	16.734	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.019	-0.002	16.723	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.004	0.002	17.269	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.052	0.019	13.755	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.000	-0.002	10.690	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.801	-0.880	12.539	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.088	-0.035	15.079	0.018	0.018	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.033	-0.009	14.082	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.002	0.020	10.313	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.075	-0.051	8.563	-0.117	-0.117	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.968	0.975	2.547	0.619	0.262	3.015	-0.581	-2.077	-0.003
139	A	142	ARG	1	0.729	0.856	7.788	0.362	0.362	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.006	-0.019	10.112	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.777	-0.892	13.853	-0.275	-0.275	0.000	0.000	0.000	0.000
142	A	145	TRP	0	0.010	-0.005	16.232	0.019	0.019	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.854	-0.930	19.819	-0.166	-0.166	0.000	0.000	0.000	0.000
144	A	147	CYS	0	-0.073	-0.031	21.975	0.010	0.010	0.000	0.000	0.000	0.000
145	A	148	HIS	0	0.054	0.034	25.672	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.085	0.026	27.523	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.917	-0.970	28.593	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.020	0.006	29.343	0.009	0.009	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.022	-0.003	29.703	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	PRO	0	-0.040	-0.042	30.400	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.032	0.031	26.889	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.953	0.981	25.634	0.089	0.089	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.969	0.983	25.731	0.056	0.056	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.038	-0.010	27.164	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.048	0.029	21.903	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.853	-0.930	22.282	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.803	0.913	23.451	0.053	0.053	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.050	-0.034	22.145	0.008	0.008	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.018	0.023	19.979	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	PHE	0	-0.037	0.001	17.376	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.937	0.960	15.381	0.121	0.121	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.006	-0.001	17.376	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.793	-0.870	13.256	-0.259	-0.259	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.000	0.002	17.789	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.044	-0.031	20.761	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.013	0.009	18.247	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.949	0.953	23.838	0.114	0.114	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.002	-0.008	27.470	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.056	-0.018	22.839	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	173	MET	0	-0.004	-0.011	27.037	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.028	0.024	29.549	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.007	-0.004	30.737	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.837	0.923	33.915	0.073	0.073	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.024	0.014	37.494	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.915	0.978	36.284	0.069	0.069	0.000	0.000	0.000	0.000
176	A	179	ASN	0	0.045	0.001	31.816	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.873	0.933	25.073	0.122	0.122	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.793	-0.875	27.830	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.050	-0.010	22.593	0.007	0.007	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.024	0.001	23.334	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	184	TRP	0	0.031	0.018	17.918	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.038	-0.030	18.027	0.011	0.011	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.061	-0.042	13.131	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.033	0.034	13.602	0.023	0.023	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.011	-0.004	8.416	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.834	-0.926	5.919	-0.315	-0.315	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.080	-0.046	7.735	0.074	0.074	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.876	-0.948	9.392	-0.112	-0.112	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.032	-0.027	12.213	0.016	0.016	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.002	0.004	12.334	0.010	0.010	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.030	0.012	15.384	0.006	0.006	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.006	0.010	16.897	0.002	0.002	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.823	0.908	17.835	0.016	0.016	0.000	0.000	0.000	0.000
194	A	197	GLN	0	0.015	0.003	19.155	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.008	0.019	21.655	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.036	-0.058	21.001	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	GLN	0	-0.039	-0.020	22.734	0.004	0.004	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.005	0.008	25.757	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	TRP	0	-0.055	-0.025	27.323	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.005	-0.017	26.286	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.008	0.028	29.927	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.036	0.007	31.820	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.864	-0.934	34.654	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.051	-0.036	32.284	0.003	0.003	0.000	0.000	0.000	0.000
205	A	208	PHE	0	-0.035	-0.013	32.675	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.842	-0.912	37.757	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	210	SER	0	0.000	-0.012	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.021	0.000	44.048	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.029	-0.010	40.430	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.035	-0.030	39.025	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.005	0.005	33.284	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.868	0.937	35.987	0.005	0.005	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.946	0.992	30.997	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.025	-0.019	30.992	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.016	-0.015	24.520	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	GLN	0	0.018	-0.011	26.096	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.802	-0.893	26.742	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	221	PHE	0	-0.044	-0.034	26.229	0.005	0.005	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.842	0.910	21.546	0.061	0.061	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.918	-0.930	22.834	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.074	-0.022	23.030	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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