FMO DATABASE

FMODB ID: 89JRY

Calculation Name: 4DEJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DEJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5R0K1

Base Structure: X-ray

Registration Date: 2023-09-20

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2461041.827762
FMO2-HF: Nuclear repulsion	2378626.681741
FMO2-HF: Total energy	-82415.146021
FMO2-MP2: Total energy	-82654.733008

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
-155.724	-154.475	-0.004	-0.572	-0.674	0.002

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.022 / q_NPA : 0.995

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	9	SER	0	0.002	-0.012	3.836	1.812	3.061	-0.004	-0.572	-0.674	0.002
4	A	10	VAL	0	-0.012	0.002	6.083	3.677	3.677	0.000	0.000	0.000	0.000
5	A	11	MET	0	0.035	0.028	6.439	-1.878	-1.878	0.000	0.000	0.000	0.000
6	A	12	THR	0	0.002	0.002	6.290	-1.680	-1.680	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.015	-0.009	8.672	0.996	0.996	0.000	0.000	0.000	0.000
8	A	14	TYR	0	-0.038	-0.051	8.848	-0.348	-0.348	0.000	0.000	0.000	0.000
9	A	15	SER	0	0.034	0.008	13.754	1.213	1.213	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.042	0.012	17.277	-0.202	-0.202	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.827	0.884	20.510	13.875	13.875	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.768	-0.870	22.883	-10.400	-10.400	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.775	-0.838	21.881	-12.317	-12.317	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.013	0.013	24.027	-0.258	-0.258	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.854	0.891	23.140	10.762	10.762	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.005	-0.050	19.705	-0.544	-0.544	0.000	0.000	0.000	0.000
17	A	23	HIS	0	-0.012	0.030	20.664	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	24	GLN	0	0.022	0.007	23.330	-0.310	-0.310	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.028	-0.011	16.946	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.756	0.838	18.565	13.171	13.171	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.002	0.007	20.141	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.014	-0.004	20.315	0.077	0.077	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.028	-0.020	15.229	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.022	0.022	18.949	-0.152	-0.152	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.822	-0.868	21.648	-10.166	-10.166	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.702	0.838	19.549	12.034	12.034	0.000	0.000	0.000	0.000
27	A	33	GLY	0	-0.002	0.014	20.656	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.060	-0.021	15.338	-0.464	-0.464	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.009	-0.003	14.562	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.037	-0.032	11.480	-0.773	-0.773	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.835	-0.889	8.032	-35.735	-35.735	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.003	-0.007	10.976	-0.413	-0.413	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.004	0.013	10.463	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	40	TYR	0	-0.005	-0.016	13.365	0.758	0.758	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.024	-0.007	15.612	-0.632	-0.632	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.018	-0.023	18.388	0.584	0.584	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.829	-0.905	21.457	-12.964	-12.964	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.957	-0.969	23.318	-11.567	-11.567	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.089	-0.051	19.097	-0.402	-0.402	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.028	0.024	17.358	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	47	PRO	0	-0.001	-0.009	11.969	0.207	0.207	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.878	-0.932	11.501	-22.315	-22.315	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.827	-0.903	8.452	-27.829	-27.829	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.010	-0.003	10.287	0.442	0.442	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.005	-0.012	12.626	0.980	0.980	0.000	0.000	0.000	0.000
46	A	52	GLN	0	-0.120	-0.053	10.370	-0.319	-0.319	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.036	-0.006	7.619	0.302	0.302	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.030	-0.034	12.222	1.386	1.386	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.001	0.016	15.736	0.083	0.083	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.047	-0.021	18.854	1.069	1.069	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.030	-0.031	20.971	-0.306	-0.306	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.803	-0.890	22.207	-12.767	-12.767	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.001	0.006	17.138	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.741	0.891	16.819	11.851	11.851	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.002	0.004	17.381	0.621	0.621	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.025	-0.039	12.280	0.568	0.568	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.043	-0.014	11.342	-0.816	-0.816	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.040	0.010	6.086	0.423	0.423	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.790	-0.882	6.898	-23.807	-23.807	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.766	0.868	4.856	28.520	28.520	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.883	-0.942	5.446	-31.033	-31.033	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.069	-0.005	7.608	1.500	1.500	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.024	0.005	8.926	-1.288	-1.288	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.036	-0.013	11.135	1.277	1.277	0.000	0.000	0.000	0.000
65	A	71	TYR	0	0.075	0.025	14.452	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	72	ASN	0	0.015	0.008	17.157	0.518	0.518	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.082	0.037	19.825	-0.321	-0.321	0.000	0.000	0.000	0.000
68	A	74	GLN	0	0.010	0.002	21.137	0.002	0.002	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.018	-0.006	18.492	0.039	0.039	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.002	0.005	15.737	-0.261	-0.261	0.000	0.000	0.000	0.000
71	A	77	MET	0	-0.022	-0.004	17.992	-0.147	-0.147	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.754	-0.857	20.766	-10.194	-10.194	0.000	0.000	0.000	0.000
73	A	79	TYR	0	0.011	0.022	12.143	0.170	0.170	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.014	-0.021	15.134	-0.167	-0.167	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.815	-0.909	18.497	-10.769	-10.769	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.914	-0.953	21.415	-10.724	-10.724	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.800	0.897	11.512	17.801	17.801	0.000	0.000	0.000	0.000
78	A	84	PHE	0	-0.013	-0.019	13.976	-0.489	-0.489	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.008	0.008	20.048	0.320	0.320	0.000	0.000	0.000	0.000
80	A	86	HIS	0	-0.046	0.002	23.197	0.577	0.577	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.078	0.040	23.418	-0.398	-0.398	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.004	0.008	25.578	-0.325	-0.325	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.033	0.016	24.103	0.204	0.204	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.047	-0.018	26.912	0.288	0.288	0.000	0.000	0.000	0.000
85	A	91	PRO	0	0.013	0.010	29.359	0.031	0.031	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.039	0.024	31.580	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.017	0.006	33.153	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	94	PRO	0	0.051	0.012	34.093	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.038	0.022	35.160	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.047	0.042	35.993	0.004	0.004	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.868	0.944	26.582	9.676	9.676	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.013	0.003	32.301	-0.168	-0.168	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.014	-0.022	34.410	0.024	0.024	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.015	-0.012	31.677	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.847	0.891	26.612	9.742	9.742	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.031	-0.003	31.433	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	103	MET	0	-0.010	-0.006	34.432	0.098	0.098	0.000	0.000	0.000	0.000
98	A	104	MET	0	0.008	0.016	27.768	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.018	0.017	31.055	0.068	0.068	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.852	0.895	32.125	7.379	7.379	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.012	0.028	32.089	0.064	0.064	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.823	-0.896	27.608	-10.220	-10.220	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.898	0.943	31.444	7.861	7.861	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.827	-0.885	34.304	-7.531	-7.531	0.000	0.000	0.000	0.000
105	A	111	TRP	0	-0.007	-0.007	35.345	0.100	0.100	0.000	0.000	0.000	0.000
106	A	112	TYR	0	0.009	-0.023	27.451	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.036	-0.031	32.683	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.020	-0.009	34.447	0.089	0.089	0.000	0.000	0.000	0.000
109	A	115	ALA	0	0.036	0.015	32.818	0.083	0.083	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.826	-0.902	31.534	-9.576	-9.576	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.789	0.897	33.601	7.462	7.462	0.000	0.000	0.000	0.000
112	A	118	ILE	0	-0.023	-0.012	36.932	0.090	0.090	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.022	-0.019	30.939	0.056	0.056	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.787	0.916	32.446	9.058	9.058	0.000	0.000	0.000	0.000
115	A	121	ASN	0	-0.014	-0.031	36.998	0.175	0.175	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.830	-0.912	40.454	-6.961	-6.961	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.012	-0.001	42.250	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	124	GLN	0	-0.028	-0.014	45.063	0.189	0.189	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.031	0.017	40.013	0.022	0.022	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.855	0.934	40.074	7.427	7.427	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.067	-0.030	42.684	0.024	0.024	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.817	-0.913	42.719	-7.152	-7.152	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.023	0.006	37.070	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.821	0.910	41.266	6.571	6.571	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.872	-0.936	43.833	-6.214	-6.214	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.015	0.012	42.074	0.060	0.060	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.009	-0.011	38.345	0.009	0.009	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.035	-0.020	41.937	0.029	0.029	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.062	-0.044	45.438	0.085	0.085	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.009	-0.010	40.826	0.057	0.057	0.000	0.000	0.000	0.000
131	A	137	ALA	0	-0.025	0.006	43.686	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	138	PRO	0	-0.019	-0.017	45.318	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	139	ILE	0	0.034	0.025	39.854	0.012	0.012	0.000	0.000	0.000	0.000
134	A	140	PHE	0	-0.047	-0.029	38.121	-0.112	-0.112	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.082	-0.039	43.020	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.933	-0.953	44.705	-6.320	-6.320	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.032	-0.017	40.486	0.030	0.030	0.000	0.000	0.000	0.000
138	A	144	PRO	0	-0.050	-0.001	39.354	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	145	TYR	0	-0.006	-0.005	34.470	-0.240	-0.240	0.000	0.000	0.000	0.000
140	A	146	PHE	0	0.030	-0.008	35.260	0.215	0.215	0.000	0.000	0.000	0.000
141	A	147	MET	0	-0.037	-0.014	36.632	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.039	-0.029	35.005	0.024	0.024	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.855	-0.946	37.820	-7.081	-7.081	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.993	-0.998	33.726	-8.493	-8.493	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.028	-0.004	27.595	0.055	0.055	0.000	0.000	0.000	0.000
146	A	152	SER	0	0.020	-0.006	29.845	-0.180	-0.180	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.042	-0.006	24.099	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.002	0.002	27.867	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.706	-0.816	31.165	-8.566	-8.566	0.000	0.000	0.000	0.000
150	A	156	CYS	0	-0.065	-0.019	25.876	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.002	-0.007	26.353	-0.387	-0.387	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.005	0.021	29.452	0.051	0.051	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.014	0.012	29.613	0.071	0.071	0.000	0.000	0.000	0.000
154	A	160	PRO	0	0.002	-0.005	26.862	0.113	0.113	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.003	0.014	29.290	0.013	0.013	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.006	-0.023	32.410	0.180	0.180	0.000	0.000	0.000	0.000
157	A	163	TRP	0	-0.035	-0.032	30.850	0.279	0.279	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.761	0.855	26.333	10.746	10.746	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.018	0.006	33.858	0.134	0.134	0.000	0.000	0.000	0.000
160	A	166	PRO	0	0.045	0.013	36.792	0.163	0.163	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.021	0.016	35.149	0.140	0.140	0.000	0.000	0.000	0.000
162	A	168	TYR	0	-0.036	-0.017	31.824	0.016	0.016	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.002	0.013	38.025	0.156	0.156	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.063	-0.034	39.775	0.211	0.211	0.000	0.000	0.000	0.000
165	A	171	ASP	-1	-0.837	-0.909	41.716	-7.094	-7.094	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.071	-0.047	44.248	0.091	0.091	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.859	-0.924	45.765	-6.115	-6.115	0.000	0.000	0.000	0.000
168	A	174	GLY	0	0.024	0.015	49.213	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	175	GLN	0	-0.026	-0.021	51.181	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.054	0.027	48.615	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.040	0.010	46.278	-0.153	-0.153	0.000	0.000	0.000	0.000
172	A	178	LYS	1	0.817	0.907	45.745	6.154	6.154	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.805	-0.903	45.281	-6.407	-6.407	0.000	0.000	0.000	0.000
174	A	180	ILE	0	0.046	0.034	40.867	-0.174	-0.174	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.964	0.977	41.048	7.100	7.100	0.000	0.000	0.000	0.000
176	A	182	GLN	0	-0.018	-0.014	41.511	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.036	-0.038	34.841	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	184	MET	0	-0.022	-0.019	37.069	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.029	-0.004	36.614	-0.208	-0.208	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.869	0.930	37.114	7.322	7.322	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.014	0.003	32.684	-0.230	-0.230	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.041	-0.028	32.373	-0.262	-0.262	0.000	0.000	0.000	0.000
183	A	189	GLU	-1	-0.924	-0.954	33.101	-8.158	-8.158	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.778	0.870	29.064	9.608	9.608	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.925	0.958	28.842	9.158	9.158	0.000	0.000	0.000	0.000
186	A	192	THR	0	0.037	-0.003	25.339	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	193	PHE	0	0.035	0.017	25.302	-0.394	-0.394	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.013	-0.002	27.040	-0.278	-0.278	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.909	-0.959	23.670	-11.870	-11.870	0.000	0.000	0.000	0.000
190	A	196	SER	0	-0.102	-0.057	22.394	-0.486	-0.486	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.024	0.013	22.940	-0.335	-0.335	0.000	0.000	0.000	0.000
192	A	198	THR	0	-0.013	-0.029	22.086	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.833	-0.926	24.291	-12.068	-12.068	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.779	-0.877	24.875	-12.495	-12.495	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.677	-0.794	25.063	-11.679	-11.679	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.790	0.890	25.183	12.526	12.526	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.899	-0.945	30.677	-9.607	-9.607	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.011	-0.003	30.848	0.388	0.388	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.008	0.001	33.832	0.287	0.287	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.759	0.880	31.719	9.785	9.785	0.000	0.000	0.000	0.000
201	A	207	ASN	0	-0.027	-0.009	35.117	0.351	0.351	0.000	0.000	0.000	0.000
202	A	208	ALA	0	-0.006	0.012	38.324	0.116	0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)