FMO DATABASE

FMODB ID: NNLYQ

Calculation Name: 3EXR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXR

Chain ID: B

ChEMBL ID:

UniProt ID: Q93DA8

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	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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2491036.368202
FMO2-HF: Nuclear repulsion	2408609.535115
FMO2-HF: Total energy	-82426.833087
FMO2-MP2: Total energy	-82667.171396

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(B:4:GLN)

Summations of interaction energy for fragment #1(B:4:GLN)

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.
-25.77	-18.835	0.905	-3.483	-4.359	-0.004

Interaction energy analysis for fragmet #1(B:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.000

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	B	6	PRO	0	0.054	0.041	3.255	-8.624	-5.026	0.576	-1.887	-2.288	-0.001
4	B	7	ASN	0	-0.045	-0.023	2.869	-5.413	-3.809	0.272	-0.755	-1.122	-0.008
5	B	8	LEU	0	-0.036	-0.010	4.569	1.473	1.541	-0.001	-0.006	-0.061	0.000
6	B	9	GLN	0	0.009	-0.013	7.293	-0.716	-0.716	0.000	0.000	0.000	0.000
7	B	10	VAL	0	-0.034	-0.020	9.730	0.331	0.331	0.000	0.000	0.000	0.000
8	B	11	ALA	0	0.050	0.023	13.125	-0.070	-0.070	0.000	0.000	0.000	0.000
9	B	12	LEU	0	-0.087	-0.042	16.238	0.142	0.142	0.000	0.000	0.000	0.000
10	B	13	ASP	-1	-0.878	-0.948	19.195	-0.666	-0.666	0.000	0.000	0.000	0.000
11	B	14	HIS	0	0.000	-0.006	20.561	0.031	0.031	0.000	0.000	0.000	0.000
12	B	15	SER	0	0.043	0.011	24.900	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	16	ASN	0	-0.003	-0.018	27.306	0.012	0.012	0.000	0.000	0.000	0.000
14	B	17	LEU	0	0.129	0.070	25.252	-0.016	-0.016	0.000	0.000	0.000	0.000
15	B	18	LYS	1	0.973	0.982	25.308	0.175	0.175	0.000	0.000	0.000	0.000
16	B	19	GLY	0	-0.013	-0.001	25.388	0.006	0.006	0.000	0.000	0.000	0.000
17	B	20	ALA	0	0.055	0.022	21.424	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	21	ILE	0	0.030	0.015	20.634	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	22	THR	0	-0.028	-0.019	21.116	0.011	0.011	0.000	0.000	0.000	0.000
20	B	23	ALA	0	-0.006	0.003	19.563	0.021	0.021	0.000	0.000	0.000	0.000
21	B	24	ALA	0	0.044	0.034	16.750	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	25	VAL	0	0.000	0.000	16.463	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	26	SER	0	-0.118	-0.066	18.086	0.050	0.050	0.000	0.000	0.000	0.000
24	B	27	VAL	0	0.005	-0.016	13.857	0.072	0.072	0.000	0.000	0.000	0.000
25	B	28	GLY	0	0.035	0.032	12.820	-0.023	-0.023	0.000	0.000	0.000	0.000
26	B	29	ASN	0	0.005	-0.021	11.368	-0.196	-0.196	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.923	-0.960	10.460	0.685	0.685	0.000	0.000	0.000	0.000
28	B	31	VAL	0	-0.051	-0.007	8.139	0.102	0.102	0.000	0.000	0.000	0.000
29	B	32	ASP	-1	-0.771	-0.878	3.955	-4.077	-3.729	0.002	-0.133	-0.216	-0.001
30	B	33	VAL	0	-0.027	-0.008	6.068	-0.068	-0.068	0.000	0.000	0.000	0.000
31	B	34	ILE	0	-0.006	-0.002	8.875	0.391	0.391	0.000	0.000	0.000	0.000
32	B	35	GLU	-1	-0.847	-0.923	12.593	-1.243	-1.243	0.000	0.000	0.000	0.000
33	B	36	ALA	0	-0.026	-0.015	15.219	0.136	0.136	0.000	0.000	0.000	0.000
34	B	37	GLY	0	0.090	0.037	18.933	-0.030	-0.030	0.000	0.000	0.000	0.000
35	B	38	THR	0	-0.039	-0.045	20.509	0.061	0.061	0.000	0.000	0.000	0.000
36	B	39	VAL	0	-0.037	-0.010	23.604	0.042	0.042	0.000	0.000	0.000	0.000
37	B	40	CYS	0	-0.017	0.006	23.057	0.039	0.039	0.000	0.000	0.000	0.000
38	B	41	LEU	0	0.006	0.000	21.152	0.041	0.041	0.000	0.000	0.000	0.000
39	B	42	LEU	0	-0.029	-0.022	25.223	0.033	0.033	0.000	0.000	0.000	0.000
40	B	43	GLN	0	-0.086	-0.019	28.089	0.034	0.034	0.000	0.000	0.000	0.000
41	B	44	VAL	0	-0.070	-0.042	25.732	0.028	0.028	0.000	0.000	0.000	0.000
42	B	45	GLY	0	0.010	0.019	27.962	0.015	0.015	0.000	0.000	0.000	0.000
43	B	46	SER	0	0.025	-0.007	24.519	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	47	GLU	-1	-0.927	-0.956	24.023	-0.347	-0.347	0.000	0.000	0.000	0.000
45	B	48	LEU	0	0.002	-0.002	21.295	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	49	VAL	0	-0.003	-0.008	18.524	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	50	GLU	-1	-0.826	-0.897	19.567	-0.441	-0.441	0.000	0.000	0.000	0.000
48	B	51	VAL	0	-0.051	-0.029	21.499	0.014	0.014	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.024	-0.025	16.919	0.024	0.024	0.000	0.000	0.000	0.000
50	B	53	ARG	1	0.822	0.883	13.108	1.099	1.099	0.000	0.000	0.000	0.000
51	B	54	SER	0	-0.033	-0.021	17.698	0.021	0.021	0.000	0.000	0.000	0.000
52	B	55	LEU	0	-0.057	-0.029	18.324	0.047	0.047	0.000	0.000	0.000	0.000
53	B	56	PHE	0	-0.022	-0.021	13.373	0.069	0.069	0.000	0.000	0.000	0.000
54	B	57	PRO	0	0.016	0.008	14.294	-0.151	-0.151	0.000	0.000	0.000	0.000
55	B	58	ASP	-1	-0.964	-0.955	11.652	-0.543	-0.543	0.000	0.000	0.000	0.000
56	B	59	LYS	1	0.850	0.924	7.926	0.689	0.689	0.000	0.000	0.000	0.000
57	B	60	ILE	0	-0.020	-0.001	5.937	0.168	0.168	0.000	0.000	0.000	0.000
58	B	61	ILE	0	0.002	0.043	9.763	0.119	0.119	0.000	0.000	0.000	0.000
59	B	62	VAL	0	0.014	0.009	12.018	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	63	ALA	0	0.002	-0.004	14.588	0.148	0.148	0.000	0.000	0.000	0.000
61	B	64	ASP	-1	-0.735	-0.864	18.113	-0.847	-0.847	0.000	0.000	0.000	0.000
62	B	65	THR	0	-0.002	-0.026	19.429	0.091	0.091	0.000	0.000	0.000	0.000
63	B	66	LYS	1	0.792	0.902	21.063	0.811	0.811	0.000	0.000	0.000	0.000
64	B	67	CYS	0	-0.023	0.014	23.313	0.065	0.065	0.000	0.000	0.000	0.000
65	B	68	ALA	0	0.058	0.015	25.293	-0.023	-0.023	0.000	0.000	0.000	0.000
66	B	69	ASP	-1	-0.867	-0.948	28.268	-0.353	-0.353	0.000	0.000	0.000	0.000
67	B	70	ALA	0	-0.049	-0.024	29.276	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.043	0.011	26.580	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	72	GLY	0	0.021	0.014	25.931	-0.030	-0.030	0.000	0.000	0.000	0.000
70	B	73	THR	0	-0.019	-0.015	27.076	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	74	VAL	0	0.014	0.003	24.353	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	75	ALA	0	0.053	0.024	22.428	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	76	LYS	1	0.995	1.009	22.852	0.355	0.355	0.000	0.000	0.000	0.000
74	B	77	ASN	0	-0.041	-0.030	24.721	0.008	0.008	0.000	0.000	0.000	0.000
75	B	78	ASN	0	-0.018	-0.028	20.881	0.008	0.008	0.000	0.000	0.000	0.000
76	B	79	ALA	0	0.044	0.030	20.023	-0.036	-0.036	0.000	0.000	0.000	0.000
77	B	80	VAL	0	-0.061	-0.033	21.076	0.002	0.002	0.000	0.000	0.000	0.000
78	B	81	ARG	1	0.830	0.912	22.043	0.446	0.446	0.000	0.000	0.000	0.000
79	B	82	GLY	0	0.031	0.023	19.096	0.013	0.013	0.000	0.000	0.000	0.000
80	B	83	ALA	0	-0.034	-0.015	16.520	-0.093	-0.093	0.000	0.000	0.000	0.000
81	B	84	ASP	-1	-0.745	-0.858	12.130	-1.554	-1.554	0.000	0.000	0.000	0.000
82	B	85	TRP	0	0.018	0.009	7.115	-0.108	-0.108	0.000	0.000	0.000	0.000
83	B	86	MET	0	-0.020	0.020	14.458	0.138	0.138	0.000	0.000	0.000	0.000
84	B	87	THR	0	0.010	0.011	17.100	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	88	CYS	0	-0.041	-0.013	18.987	0.110	0.110	0.000	0.000	0.000	0.000
86	B	89	ILE	0	-0.006	0.003	21.769	-0.048	-0.048	0.000	0.000	0.000	0.000
87	B	90	CYS	0	0.015	0.010	23.626	0.020	0.020	0.000	0.000	0.000	0.000
88	B	91	SER	0	-0.039	-0.012	24.926	0.014	0.014	0.000	0.000	0.000	0.000
89	B	92	ALA	0	0.006	0.013	26.143	0.039	0.039	0.000	0.000	0.000	0.000
90	B	93	THR	0	0.009	0.012	27.648	-0.017	-0.017	0.000	0.000	0.000	0.000
91	B	94	ILE	0	0.064	0.026	26.165	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	95	PRO	0	-0.016	-0.028	27.559	-0.025	-0.025	0.000	0.000	0.000	0.000
93	B	96	THR	0	0.027	0.022	26.855	0.003	0.003	0.000	0.000	0.000	0.000
94	B	97	MET	0	0.039	0.018	23.505	-0.034	-0.034	0.000	0.000	0.000	0.000
95	B	98	LYS	1	0.934	0.976	23.717	0.418	0.418	0.000	0.000	0.000	0.000
96	B	99	ALA	0	-0.043	-0.021	25.294	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	100	ALA	0	-0.001	-0.003	22.822	0.003	0.003	0.000	0.000	0.000	0.000
98	B	101	ARG	1	0.829	0.904	19.575	0.738	0.738	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.938	0.968	21.316	0.497	0.497	0.000	0.000	0.000	0.000
100	B	103	ALA	0	-0.006	0.009	23.847	0.014	0.014	0.000	0.000	0.000	0.000
101	B	104	ILE	0	-0.025	-0.013	17.597	0.027	0.027	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.857	-0.936	18.684	-0.808	-0.808	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.999	-0.993	20.365	-0.410	-0.410	0.000	0.000	0.000	0.000
104	B	107	ILE	0	-0.058	-0.026	21.156	0.034	0.034	0.000	0.000	0.000	0.000
105	B	108	ASN	0	-0.065	-0.034	14.828	0.027	0.027	0.000	0.000	0.000	0.000
106	B	109	PRO	0	0.036	0.017	17.256	-0.114	-0.114	0.000	0.000	0.000	0.000
107	B	110	ASP	-1	-0.943	-0.959	13.934	-0.732	-0.732	0.000	0.000	0.000	0.000
108	B	111	LYS	1	0.825	0.897	10.262	1.562	1.562	0.000	0.000	0.000	0.000
109	B	112	GLY	0	-0.011	0.013	13.039	-0.191	-0.191	0.000	0.000	0.000	0.000
110	B	113	GLU	-1	-0.806	-0.879	11.686	-2.225	-2.225	0.000	0.000	0.000	0.000
111	B	114	ILE	0	-0.052	-0.027	15.589	0.050	0.050	0.000	0.000	0.000	0.000
112	B	115	GLN	0	-0.007	-0.012	11.946	0.106	0.106	0.000	0.000	0.000	0.000
113	B	116	VAL	0	0.012	0.002	16.483	0.122	0.122	0.000	0.000	0.000	0.000
114	B	117	GLU	-1	-0.798	-0.901	18.684	-0.995	-0.995	0.000	0.000	0.000	0.000
115	B	118	LEU	0	-0.038	-0.016	19.668	0.092	0.092	0.000	0.000	0.000	0.000
116	B	119	TYR	0	-0.053	-0.044	22.206	0.009	0.009	0.000	0.000	0.000	0.000
117	B	120	GLY	0	0.009	-0.003	25.700	0.009	0.009	0.000	0.000	0.000	0.000
118	B	121	ASP	-1	-0.933	-0.961	28.067	-0.369	-0.369	0.000	0.000	0.000	0.000
119	B	122	TRP	0	-0.018	0.004	22.706	0.000	0.000	0.000	0.000	0.000	0.000
120	B	123	THR	0	0.018	-0.006	27.931	0.005	0.005	0.000	0.000	0.000	0.000
121	B	124	TYR	0	0.051	-0.012	22.244	-0.035	-0.035	0.000	0.000	0.000	0.000
122	B	125	ASP	-1	-0.868	-0.919	25.211	-0.393	-0.393	0.000	0.000	0.000	0.000
123	B	126	GLN	0	-0.016	-0.015	27.018	-0.033	-0.033	0.000	0.000	0.000	0.000
124	B	127	ALA	0	0.006	-0.012	21.678	-0.026	-0.026	0.000	0.000	0.000	0.000
125	B	128	GLN	0	0.008	0.001	22.040	-0.065	-0.065	0.000	0.000	0.000	0.000
126	B	129	GLN	0	-0.006	-0.011	23.663	0.008	0.008	0.000	0.000	0.000	0.000
127	B	130	TRP	0	0.003	-0.001	21.185	-0.017	-0.017	0.000	0.000	0.000	0.000
128	B	131	LEU	0	0.034	0.028	17.205	-0.032	-0.032	0.000	0.000	0.000	0.000
129	B	132	ASP	-1	-0.879	-0.919	20.429	-0.511	-0.511	0.000	0.000	0.000	0.000
130	B	133	ALA	0	-0.140	-0.071	23.176	0.046	0.046	0.000	0.000	0.000	0.000
131	B	134	GLY	0	-0.006	-0.014	19.686	0.011	0.011	0.000	0.000	0.000	0.000
132	B	135	ILE	0	-0.055	-0.015	18.212	-0.080	-0.080	0.000	0.000	0.000	0.000
133	B	136	SER	0	0.075	0.034	14.243	-0.025	-0.025	0.000	0.000	0.000	0.000
134	B	137	GLN	0	0.037	0.037	10.788	-0.317	-0.317	0.000	0.000	0.000	0.000
135	B	138	ALA	0	-0.001	-0.002	14.500	0.225	0.225	0.000	0.000	0.000	0.000
136	B	139	ILE	0	-0.004	0.006	14.068	-0.185	-0.185	0.000	0.000	0.000	0.000
137	B	140	TYR	0	-0.032	-0.048	16.485	0.161	0.161	0.000	0.000	0.000	0.000
138	B	141	HIS	1	0.803	0.878	17.895	0.763	0.763	0.000	0.000	0.000	0.000
139	B	142	GLN	0	0.044	0.033	20.436	0.064	0.064	0.000	0.000	0.000	0.000
140	B	143	SER	0	-0.065	-0.051	22.127	0.016	0.016	0.000	0.000	0.000	0.000
141	B	144	ARG	1	0.895	0.937	23.590	0.475	0.475	0.000	0.000	0.000	0.000
142	B	145	ASP	-1	-0.896	-0.951	28.046	-0.212	-0.212	0.000	0.000	0.000	0.000
143	B	146	ALA	0	0.043	0.044	31.157	0.011	0.011	0.000	0.000	0.000	0.000
144	B	147	LEU	0	-0.050	-0.025	27.005	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	148	LEU	0	0.015	-0.001	31.151	0.017	0.017	0.000	0.000	0.000	0.000
146	B	149	ALA	0	-0.048	-0.034	33.071	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.012	-0.011	29.657	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	151	GLU	-1	-0.902	-0.937	25.706	-0.164	-0.164	0.000	0.000	0.000	0.000
149	B	152	THR	0	-0.022	-0.003	22.041	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	153	TRP	0	-0.072	-0.045	18.351	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	154	GLY	0	0.079	0.035	22.607	0.018	0.018	0.000	0.000	0.000	0.000
152	B	155	GLU	-1	-0.897	-0.971	24.069	-0.314	-0.314	0.000	0.000	0.000	0.000
153	B	156	LYS	1	0.813	0.913	24.484	0.219	0.219	0.000	0.000	0.000	0.000
154	B	157	ASP	-1	-0.762	-0.838	21.966	-0.494	-0.494	0.000	0.000	0.000	0.000
155	B	158	LEU	0	0.040	0.024	18.633	-0.078	-0.078	0.000	0.000	0.000	0.000
156	B	159	ASN	0	-0.004	-0.005	19.637	-0.067	-0.067	0.000	0.000	0.000	0.000
157	B	160	LYS	1	0.897	0.962	21.083	0.437	0.437	0.000	0.000	0.000	0.000
158	B	161	VAL	0	0.019	0.011	15.757	-0.050	-0.050	0.000	0.000	0.000	0.000
159	B	162	LYS	1	0.970	0.983	16.340	0.326	0.326	0.000	0.000	0.000	0.000
160	B	163	LYS	1	0.989	1.016	17.066	0.410	0.410	0.000	0.000	0.000	0.000
161	B	164	LEU	0	-0.052	-0.033	17.385	0.003	0.003	0.000	0.000	0.000	0.000
162	B	165	ILE	0	0.028	0.017	11.835	-0.029	-0.029	0.000	0.000	0.000	0.000
163	B	166	GLU	-1	-0.952	-0.982	14.329	-0.580	-0.580	0.000	0.000	0.000	0.000
164	B	167	MET	0	-0.114	-0.055	16.496	0.044	0.044	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.016	0.022	14.310	0.061	0.061	0.000	0.000	0.000	0.000
166	B	169	PHE	0	-0.086	-0.040	14.044	-0.100	-0.100	0.000	0.000	0.000	0.000
167	B	170	ARG	1	0.821	0.888	8.253	2.701	2.701	0.000	0.000	0.000	0.000
168	B	171	VAL	0	-0.002	-0.007	11.301	0.090	0.090	0.000	0.000	0.000	0.000
169	B	172	SER	0	0.021	0.013	11.267	-0.402	-0.402	0.000	0.000	0.000	0.000
170	B	173	VAL	0	-0.004	0.012	12.418	0.286	0.286	0.000	0.000	0.000	0.000
171	B	174	THR	0	0.032	0.002	14.028	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	175	GLY	0	0.019	0.011	16.692	0.068	0.068	0.000	0.000	0.000	0.000
173	B	176	GLY	0	0.029	0.002	19.175	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	177	LEU	0	-0.024	0.011	13.591	0.028	0.028	0.000	0.000	0.000	0.000
175	B	178	SER	0	-0.016	-0.019	16.896	0.032	0.032	0.000	0.000	0.000	0.000
176	B	179	VAL	0	0.073	0.029	15.041	-0.023	-0.023	0.000	0.000	0.000	0.000
177	B	180	ASP	-1	-0.915	-0.964	16.430	0.102	0.102	0.000	0.000	0.000	0.000
178	B	181	THR	0	-0.033	-0.038	18.389	0.012	0.012	0.000	0.000	0.000	0.000
179	B	182	LEU	0	0.035	0.035	11.972	-0.050	-0.050	0.000	0.000	0.000	0.000
180	B	183	LYS	1	0.944	0.970	15.349	-0.147	-0.147	0.000	0.000	0.000	0.000
181	B	184	LEU	0	-0.049	-0.018	17.216	0.003	0.003	0.000	0.000	0.000	0.000
182	B	185	PHE	0	-0.014	-0.011	14.498	-0.079	-0.079	0.000	0.000	0.000	0.000
183	B	186	GLU	-1	-0.918	-0.954	14.072	0.123	0.123	0.000	0.000	0.000	0.000
184	B	187	GLY	0	-0.019	-0.009	13.246	-0.023	-0.023	0.000	0.000	0.000	0.000
185	B	188	VAL	0	-0.057	-0.028	13.240	-0.067	-0.067	0.000	0.000	0.000	0.000
186	B	189	ASP	-1	-0.932	-0.960	7.351	-2.700	-2.700	0.000	0.000	0.000	0.000
187	B	190	VAL	0	-0.052	-0.024	9.565	-0.295	-0.295	0.000	0.000	0.000	0.000
188	B	191	PHE	0	0.048	0.026	5.752	-0.512	-0.512	0.000	0.000	0.000	0.000
189	B	192	THR	0	-0.048	-0.025	6.309	-1.561	-1.561	0.000	0.000	0.000	0.000
190	B	193	PHE	0	0.033	0.017	8.385	0.542	0.542	0.000	0.000	0.000	0.000
191	B	194	ILE	0	0.020	0.011	10.106	-0.091	-0.091	0.000	0.000	0.000	0.000
192	B	195	ALA	0	-0.004	0.002	12.721	0.212	0.212	0.000	0.000	0.000	0.000
193	B	196	GLY	0	0.116	0.042	14.723	-0.075	-0.075	0.000	0.000	0.000	0.000
194	B	197	ARG	1	0.816	0.892	17.523	0.330	0.330	0.000	0.000	0.000	0.000
195	B	198	GLY	0	0.001	0.018	19.301	0.043	0.043	0.000	0.000	0.000	0.000
196	B	199	ILE	0	0.037	0.007	13.266	0.068	0.068	0.000	0.000	0.000	0.000
197	B	200	THR	0	-0.017	-0.019	17.234	0.065	0.065	0.000	0.000	0.000	0.000
198	B	201	GLU	-1	-0.870	-0.919	19.218	-0.209	-0.209	0.000	0.000	0.000	0.000
199	B	202	ALA	0	-0.013	0.011	20.019	0.034	0.034	0.000	0.000	0.000	0.000
200	B	203	LYS	1	0.967	0.968	21.913	-0.071	-0.071	0.000	0.000	0.000	0.000
201	B	204	ASN	0	-0.015	-0.015	20.056	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	205	PRO	0	0.047	0.040	18.729	0.036	0.036	0.000	0.000	0.000	0.000
203	B	206	ALA	0	0.091	0.052	15.608	-0.011	-0.011	0.000	0.000	0.000	0.000
204	B	207	GLY	0	-0.050	-0.029	14.925	0.072	0.072	0.000	0.000	0.000	0.000
205	B	208	ALA	0	-0.017	-0.009	16.022	0.071	0.071	0.000	0.000	0.000	0.000
206	B	209	ALA	0	0.015	0.004	11.890	0.007	0.007	0.000	0.000	0.000	0.000
207	B	210	ARG	1	0.924	0.966	11.370	-0.549	-0.549	0.000	0.000	0.000	0.000
208	B	211	ALA	0	0.007	0.003	11.879	0.210	0.210	0.000	0.000	0.000	0.000
209	B	212	PHE	0	-0.008	-0.001	10.272	0.069	0.069	0.000	0.000	0.000	0.000
210	B	213	LYS	1	0.873	0.930	2.712	-2.732	-1.415	0.056	-0.702	-0.672	0.006
211	B	214	ASP	-1	-0.945	-0.979	8.427	2.190	2.190	0.000	0.000	0.000	0.000
212	B	215	GLU	-1	-0.794	-0.871	10.807	0.715	0.715	0.000	0.000	0.000	0.000
213	B	216	ILE	0	-0.022	-0.008	6.355	0.016	0.016	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.901	0.947	7.014	-3.089	-3.089	0.000	0.000	0.000	0.000
215	B	218	ARG	1	0.770	0.862	8.147	-0.693	-0.693	0.000	0.000	0.000	0.000
216	B	219	ILE	0	-0.041	-0.014	11.474	-0.061	-0.061	0.000	0.000	0.000	0.000
217	B	220	TRP	0	-0.005	-0.002	6.910	-0.124	-0.124	0.000	0.000	0.000	0.000
218	B	221	GLY	0	-0.067	-0.015	6.697	-0.114	-0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLN)