FMO DATABASE

FMODB ID: 7646K

Calculation Name: 4FB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FB9

Chain ID: A

ChEMBL ID:

UniProt ID: P22244

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	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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3574852.544547
FMO2-HF: Nuclear repulsion	3472998.140987
FMO2-HF: Total energy	-101854.403561
FMO2-MP2: Total energy	-102157.484731

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:LYS)

Summations of interaction energy for fragment #1(A:4: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.
60.833	63.745	16.287	-10.4	-8.8	-0.113

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.905 / q_NPA : 0.932

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	ALA	0	0.001	0.006	3.407	8.240	9.434	0.011	-0.388	-0.817	0.002
4	A	7	LYS	1	0.900	0.936	4.433	30.017	30.143	-0.001	-0.029	-0.096	0.000
5	A	8	ASN	0	-0.015	-0.031	9.170	0.545	0.545	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.017	0.025	9.314	1.159	1.159	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.753	-0.859	12.697	-16.926	-16.926	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.898	0.951	15.685	18.034	18.034	0.000	0.000	0.000	0.000
9	A	12	PRO	0	-0.022	0.014	17.084	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.017	-0.004	16.965	0.789	0.789	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.012	-0.009	19.966	0.878	0.878	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.044	0.016	21.859	-0.971	-0.971	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.002	0.005	23.980	0.640	0.640	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.029	-0.036	25.141	-0.330	-0.330	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.057	0.039	27.586	0.313	0.313	0.000	0.000	0.000	0.000
16	A	19	ASN	0	0.049	0.019	29.331	-0.256	-0.256	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.034	0.021	29.487	0.235	0.235	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.011	0.014	32.194	0.430	0.430	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.042	0.000	34.677	0.271	0.271	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.005	-0.023	36.337	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.017	-0.018	36.240	-0.268	-0.268	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.056	0.032	36.161	-0.209	-0.209	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.809	-0.864	35.344	-8.674	-8.674	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.059	-0.055	28.030	-0.210	-0.210	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.008	0.001	31.669	-0.342	-0.342	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.007	-0.013	32.861	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.032	-0.017	25.375	-0.292	-0.292	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.016	-0.003	26.813	-0.369	-0.369	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.002	0.001	28.403	-0.287	-0.287	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.004	0.001	29.866	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.033	-0.018	23.385	-0.257	-0.257	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.817	0.905	25.626	10.555	10.555	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.011	0.000	27.133	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.877	0.949	25.024	11.591	11.591	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.032	-0.008	20.496	-0.360	-0.360	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.886	0.955	22.790	10.076	10.076	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.023	0.003	23.450	0.161	0.161	0.000	0.000	0.000	0.000
38	A	41	PRO	0	-0.039	-0.034	24.999	0.326	0.326	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.015	0.018	27.251	0.394	0.394	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.036	-0.019	25.115	0.270	0.270	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.024	-0.001	27.966	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.040	-0.038	30.219	0.088	0.088	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.008	-0.023	32.099	0.114	0.114	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.017	-0.005	34.988	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.827	0.928	31.273	9.687	9.687	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.018	0.019	27.568	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.013	0.009	24.150	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.001	0.000	19.651	0.061	0.061	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.048	-0.011	18.922	0.309	0.309	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.022	-0.019	17.678	-0.572	-0.572	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.002	0.000	11.967	-0.265	-0.265	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.880	-0.943	12.238	-16.204	-16.204	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.022	0.011	11.148	-1.499	-1.499	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.017	-0.025	8.937	0.800	0.800	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.020	0.030	6.563	-0.123	-0.123	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.001	-0.001	2.495	-1.345	-0.825	0.593	-0.389	-0.724	-0.001
57	A	60	PRO	0	0.050	0.030	5.074	3.329	3.416	-0.001	-0.007	-0.080	0.000
58	A	61	SER	0	0.023	0.013	8.030	-0.855	-0.855	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.875	0.938	10.175	18.522	18.522	0.000	0.000	0.000	0.000
60	A	63	TRP	0	-0.001	-0.002	9.379	-0.504	-0.504	0.000	0.000	0.000	0.000
61	A	64	PHE	0	0.007	0.006	15.607	1.170	1.170	0.000	0.000	0.000	0.000
62	A	65	HIS	1	0.822	0.889	15.856	16.892	16.892	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.038	0.030	19.992	0.810	0.810	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.014	0.003	21.621	-0.461	-0.461	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.012	0.004	23.622	0.608	0.608	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.893	0.941	26.144	10.037	10.037	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.058	0.023	29.089	0.171	0.171	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.050	0.043	31.550	0.240	0.240	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.019	-0.012	32.945	-0.305	-0.305	0.000	0.000	0.000	0.000
70	A	73	THR	0	0.023	0.013	33.988	-0.211	-0.211	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.033	-0.006	30.784	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.064	0.027	27.069	-0.167	-0.167	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.005	-0.009	26.180	0.135	0.135	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.013	0.032	19.908	-0.352	-0.352	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.041	-0.015	18.806	0.374	0.374	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.006	0.000	17.427	-0.983	-0.983	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.011	-0.012	13.082	0.622	0.622	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.007	-0.007	14.118	-1.258	-1.258	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.829	0.897	9.607	27.678	27.678	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.007	-0.020	14.681	1.133	1.133	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.778	-0.871	12.704	-21.828	-21.828	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.061	0.033	12.483	0.807	0.807	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.016	0.014	16.650	0.344	0.344	0.000	0.000	0.000	0.000
84	A	87	TYR	0	0.006	0.015	11.220	1.180	1.180	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.003	0.005	14.101	-0.276	-0.276	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.829	-0.917	8.395	-35.247	-35.247	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.019	0.004	10.190	-2.813	-2.813	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.041	-0.016	12.446	1.424	1.424	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.876	0.932	15.237	16.231	16.231	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.028	0.002	17.626	0.417	0.417	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.036	-0.042	20.384	0.108	0.108	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.767	-0.835	20.441	-15.407	-15.407	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.018	0.001	20.482	0.034	0.034	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.065	-0.059	15.553	-1.130	-1.130	0.000	0.000	0.000	0.000
95	A	98	TRP	0	-0.070	-0.035	12.281	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	99	TRP	0	0.016	-0.003	12.444	-1.392	-1.392	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.794	-0.901	6.079	-48.726	-48.726	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.009	-0.009	9.902	1.037	1.037	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.000	-0.022	4.146	1.629	1.716	-0.001	-0.007	-0.079	0.000
100	A	103	PRO	0	-0.023	-0.006	4.484	-5.075	-4.975	-0.001	-0.034	-0.065	0.000
101	A	104	GLY	0	0.042	0.020	2.387	-30.815	-27.223	1.314	-2.615	-2.291	-0.032
102	A	105	LEU	0	-0.042	-0.002	1.726	-42.082	-44.997	14.370	-6.898	-4.556	-0.082
103	A	106	ILE	0	0.036	0.001	3.647	6.916	7.037	0.003	-0.033	-0.092	0.000
104	A	107	PRO	0	-0.014	-0.020	7.032	0.787	0.787	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.013	0.013	8.611	2.582	2.582	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.058	-0.016	8.570	2.486	2.486	0.000	0.000	0.000	0.000
107	A	110	THR	0	0.011	-0.003	10.339	-0.310	-0.310	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.009	-0.005	8.204	1.203	1.203	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.002	0.007	10.114	2.111	2.111	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.007	0.017	12.078	1.943	1.943	0.000	0.000	0.000	0.000
111	A	114	PHE	0	-0.032	-0.027	12.871	1.480	1.480	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.055	0.031	11.236	-1.781	-1.781	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.031	0.001	11.649	1.637	1.637	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.045	-0.041	13.246	1.808	1.808	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.030	-0.044	15.591	0.381	0.381	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.910	0.963	17.492	16.410	16.410	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.851	-0.888	13.920	-22.474	-22.474	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.072	-0.035	16.733	0.528	0.528	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.003	-0.007	19.240	0.761	0.761	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.027	0.027	20.910	0.710	0.710	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.868	-0.937	22.121	-12.466	-12.466	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.064	0.042	20.740	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.837	-0.918	23.225	-10.535	-10.535	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.880	0.912	25.665	12.261	12.261	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.040	0.018	23.077	0.236	0.236	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.014	0.004	26.977	0.075	0.075	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.048	-0.036	29.252	0.571	0.571	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.002	0.009	25.584	0.072	0.072	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.015	-0.001	28.856	0.257	0.257	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.002	-0.007	27.394	-0.364	-0.364	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.103	0.023	30.970	0.403	0.403	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.787	0.883	31.994	8.506	8.506	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.049	-0.028	32.836	0.043	0.043	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.099	0.041	29.527	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.016	-0.001	26.753	-0.466	-0.466	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.018	-0.006	27.890	-0.394	-0.394	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.811	-0.884	29.026	-10.355	-10.355	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.035	-0.016	24.423	-0.394	-0.394	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.029	-0.024	24.075	-0.632	-0.632	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.012	-0.024	24.660	-0.324	-0.324	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.014	-0.003	24.465	-0.162	-0.162	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.055	-0.022	18.819	-0.437	-0.437	0.000	0.000	0.000	0.000
143	A	146	HIS	0	-0.039	-0.034	20.896	-0.976	-0.976	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.051	0.031	23.259	0.028	0.028	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.814	0.935	16.537	17.897	17.897	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.013	-0.013	21.306	-0.130	-0.130	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.881	0.927	13.682	20.831	20.831	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.013	0.012	19.274	-0.343	-0.343	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.795	-0.855	21.443	-12.760	-12.760	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.983	0.999	21.297	11.186	11.186	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.026	0.009	19.534	0.410	0.410	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.004	-0.014	21.890	0.524	0.524	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.059	0.030	22.959	-0.457	-0.457	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.050	0.010	23.771	-0.369	-0.369	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.842	0.918	22.648	12.694	12.694	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.028	-0.023	16.316	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	160	GLN	0	0.002	0.003	20.488	-1.066	-1.066	0.000	0.000	0.000	0.000
158	A	161	GLN	0	0.052	0.026	23.008	-0.279	-0.279	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.007	0.001	19.192	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.884	0.951	18.238	15.383	15.383	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.819	-0.887	20.258	-12.242	-12.242	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.009	0.008	22.095	0.246	0.246	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.022	0.001	16.371	0.080	0.080	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.017	-0.022	19.725	-0.133	-0.133	0.000	0.000	0.000	0.000
165	A	168	THR	0	-0.032	-0.020	21.626	0.457	0.457	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.025	-0.019	20.816	0.316	0.316	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.003	0.004	16.763	0.095	0.095	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.021	0.003	20.884	0.322	0.322	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.043	-0.009	24.409	0.413	0.413	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.028	0.031	22.175	0.415	0.415	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.017	-0.002	17.604	0.625	0.625	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.740	-0.848	20.678	-14.852	-14.852	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.003	0.016	23.735	0.454	0.454	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.021	-0.025	23.176	0.471	0.471	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.821	0.914	17.387	16.552	16.552	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.007	0.005	24.179	0.352	0.352	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.039	-0.037	28.406	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.012	-0.010	31.342	0.144	0.144	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.048	0.019	27.050	0.226	0.226	0.000	0.000	0.000	0.000
180	A	183	SER	0	0.039	0.017	29.640	0.080	0.080	0.000	0.000	0.000	0.000
181	A	184	GLY	0	-0.005	0.006	30.930	0.186	0.186	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.006	-0.002	32.331	0.235	0.235	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.003	0.000	29.411	0.157	0.157	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.024	0.006	32.870	0.173	0.173	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.004	0.023	35.385	0.248	0.248	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.032	-0.008	34.266	0.227	0.227	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.062	-0.014	32.356	0.026	0.026	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.006	-0.004	36.833	0.200	0.200	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.029	-0.001	40.006	-0.177	-0.177	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.921	0.944	39.284	8.121	8.121	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.014	0.020	43.132	0.045	0.045	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.022	0.004	43.628	0.162	0.162	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.028	0.015	43.782	-0.113	-0.113	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.022	-0.016	39.151	-0.132	-0.132	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.034	0.026	38.993	0.067	0.067	0.000	0.000	0.000	0.000
196	A	199	SER	0	-0.068	-0.044	34.519	-0.318	-0.318	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.036	0.022	34.604	0.312	0.312	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.920	0.967	32.367	8.911	8.911	0.000	0.000	0.000	0.000
199	A	202	ILE	0	0.017	0.016	28.084	0.251	0.251	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.086	0.041	32.349	0.059	0.059	0.000	0.000	0.000	0.000
201	A	204	ASN	0	0.016	-0.025	32.075	-0.616	-0.616	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.856	-0.916	31.756	-9.320	-9.320	0.000	0.000	0.000	0.000
203	A	206	MET	0	-0.019	-0.004	30.006	-0.316	-0.316	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.805	0.929	27.492	9.989	9.989	0.000	0.000	0.000	0.000
205	A	208	ALA	0	-0.012	-0.012	27.011	-0.491	-0.491	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.018	-0.008	27.496	-0.396	-0.396	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.004	-0.004	22.697	-0.356	-0.356	0.000	0.000	0.000	0.000
208	A	211	ASN	0	-0.101	-0.059	22.811	-1.150	-1.150	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.080	0.047	23.863	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	213	TRP	0	-0.005	-0.005	18.523	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.016	0.022	19.769	-0.291	-0.291	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.865	-0.935	23.248	-12.477	-12.477	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.011	-0.008	26.504	0.494	0.494	0.000	0.000	0.000	0.000
214	A	217	SER	0	0.003	-0.012	25.144	0.395	0.395	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.004	-0.003	25.633	0.354	0.354	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.065	-0.031	27.479	0.346	0.346	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.011	0.009	30.655	0.386	0.386	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.049	0.033	25.936	0.294	0.294	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.919	0.955	28.787	10.741	10.741	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.074	-0.041	32.036	0.313	0.313	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.771	-0.860	32.307	-9.180	-9.180	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.015	0.022	31.764	0.165	0.165	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.827	0.896	34.280	8.508	8.508	0.000	0.000	0.000	0.000
224	A	227	PRO	0	-0.019	0.009	37.056	-0.154	-0.154	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.029	0.012	38.125	0.058	0.058	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.032	0.001	40.281	0.110	0.110	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.045	0.023	43.936	0.031	0.031	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.878	0.947	42.023	7.293	7.293	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.062	0.026	43.856	0.020	0.020	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.005	-0.009	40.300	-0.149	-0.149	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.021	0.027	36.601	0.095	0.095	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.945	0.973	38.477	7.370	7.370	0.000	0.000	0.000	0.000
233	A	236	PHE	0	0.029	0.003	33.477	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.004	0.004	34.616	0.236	0.236	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.039	-0.025	35.191	-0.236	-0.236	0.000	0.000	0.000	0.000
236	A	239	ILE	0	0.032	0.020	30.189	-0.122	-0.122	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.748	-0.836	34.109	-8.173	-8.173	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.888	0.950	29.394	10.655	10.655	0.000	0.000	0.000	0.000
239	A	242	MET	0	-0.037	-0.002	27.957	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.043	0.027	33.108	0.023	0.023	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.069	-0.017	33.432	0.211	0.211	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.861	0.871	36.330	7.610	7.610	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.015	-0.021	38.390	0.142	0.142	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.080	0.034	36.494	-0.183	-0.183	0.000	0.000	0.000	0.000
245	A	248	VAL	0	0.049	0.028	36.733	-0.201	-0.201	0.000	0.000	0.000	0.000
246	A	249	GLN	0	0.059	0.039	37.387	-0.130	-0.130	0.000	0.000	0.000	0.000
247	A	250	ALA	0	0.048	0.036	32.902	-0.198	-0.198	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.022	0.003	32.905	-0.304	-0.304	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.011	-0.011	33.933	-0.182	-0.182	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.028	-0.015	30.697	-0.074	-0.074	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.008	0.002	27.689	-0.347	-0.347	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.010	-0.015	28.678	0.350	0.350	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.052	-0.034	23.987	0.099	0.099	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.011	0.017	25.473	-0.322	-0.322	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.003	0.004	18.352	-0.315	-0.315	0.000	0.000	0.000	0.000
256	A	259	PHE	0	-0.012	-0.013	20.041	0.541	0.541	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.015	-0.016	20.445	-0.680	-0.680	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.823	-0.889	20.716	-13.022	-13.022	0.000	0.000	0.000	0.000
259	A	262	VAL	0	-0.021	-0.017	23.624	0.011	0.011	0.000	0.000	0.000	0.000
260	A	263	PRO	0	0.007	-0.012	27.131	0.120	0.120	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.034	0.024	29.843	0.239	0.239	0.000	0.000	0.000	0.000
262	A	265	GLY	0	-0.007	0.003	28.802	0.228	0.228	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.031	-0.018	25.492	-0.047	-0.047	0.000	0.000	0.000	0.000
264	A	267	THR	0	0.069	0.032	22.390	-0.239	-0.239	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.011	-0.019	16.433	0.140	0.140	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.016	0.008	19.716	-0.042	-0.042	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.836	0.900	20.571	10.156	10.156	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.045	0.018	22.169	0.261	0.261	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.018	-0.012	16.347	0.050	0.050	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.841	-0.885	20.646	-10.201	-10.201	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.047	0.018	23.270	0.202	0.202	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.030	0.015	19.123	0.155	0.155	0.000	0.000	0.000	0.000
273	A	276	HIS	1	0.802	0.883	17.447	13.927	13.927	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.030	0.026	23.067	0.202	0.202	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.054	-0.032	26.660	0.248	0.248	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.043	0.026	26.140	0.079	0.079	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.017	0.017	23.244	-0.130	-0.130	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.900	0.950	17.799	10.411	10.411	0.000	0.000	0.000	0.000

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