FMO DATABASE

FMODB ID: 98Q82

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3566601.010324
FMO2-HF: Nuclear repulsion	3464747.552731
FMO2-HF: Total energy	-101853.457593
FMO2-MP2: Total energy	-102156.654519

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.
80.614	85.426	6.111	-5.22	-5.701	-0.061

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 : 0.937 / q_NPA : 0.967

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	-0.014	-0.009	3.311	8.321	9.348	0.027	-0.237	-0.817	0.002
4	A	7	LYS	1	0.940	0.969	5.300	27.470	27.470	0.000	0.000	0.000	0.000
5	A	8	ASN	0	-0.032	-0.043	8.544	0.890	0.890	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.042	0.036	9.659	1.175	1.175	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.891	-0.966	12.948	-16.286	-16.286	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.892	0.951	14.789	18.724	18.724	0.000	0.000	0.000	0.000
9	A	12	PRO	0	-0.037	0.003	16.777	-0.188	-0.188	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.038	-0.005	16.727	0.775	0.775	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.026	-0.019	19.713	0.906	0.906	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.046	0.014	21.711	-0.926	-0.926	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.028	0.006	24.176	0.627	0.627	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.003	-0.014	25.510	-0.415	-0.415	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.038	0.024	28.084	0.336	0.336	0.000	0.000	0.000	0.000
16	A	19	ASN	0	0.029	0.018	29.655	-0.313	-0.313	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.051	0.019	29.657	0.203	0.203	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.004	-0.016	32.331	0.368	0.368	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.059	-0.008	34.987	0.286	0.286	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.060	0.029	36.746	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.023	-0.014	36.737	-0.247	-0.247	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.037	0.016	36.642	-0.196	-0.196	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.866	-0.942	35.582	-8.636	-8.636	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.077	-0.052	28.758	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.009	-0.002	32.153	-0.344	-0.344	0.000	0.000	0.000	0.000
26	A	29	THR	0	0.001	0.006	33.230	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.030	-0.015	25.767	-0.288	-0.288	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.001	0.007	27.392	-0.383	-0.383	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.020	-0.014	28.765	-0.297	-0.297	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.012	0.002	29.871	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.023	-0.013	23.771	-0.286	-0.286	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.808	0.897	25.152	10.414	10.414	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.013	0.009	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.895	0.951	24.538	11.316	11.316	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.041	-0.002	19.983	-0.357	-0.357	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.887	0.956	22.229	10.136	10.136	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.058	0.017	22.954	0.087	0.087	0.000	0.000	0.000	0.000
38	A	41	PRO	0	-0.041	-0.026	24.472	0.303	0.303	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.014	0.009	26.519	0.368	0.368	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.048	-0.027	24.627	0.359	0.359	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.030	0.013	27.538	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.015	-0.037	30.076	0.143	0.143	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.024	-0.030	31.741	0.116	0.116	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.024	-0.014	34.350	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.824	0.924	30.752	9.687	9.687	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.009	0.010	26.918	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.030	0.019	23.604	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.037	-0.020	19.592	0.068	0.068	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.042	-0.012	18.232	0.261	0.261	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.004	-0.008	17.356	-0.524	-0.524	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.001	-0.004	11.627	-0.234	-0.234	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.963	-0.986	11.243	-18.017	-18.017	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.014	0.012	10.635	-1.545	-1.545	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.011	-0.020	8.370	0.981	0.981	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.013	0.022	6.197	0.134	0.134	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.001	-0.001	2.385	-1.201	-0.666	0.762	-0.484	-0.813	-0.001
57	A	60	PRO	0	0.045	0.020	4.766	3.236	3.327	-0.001	-0.010	-0.080	0.000
58	A	61	SER	0	0.041	0.025	8.041	-1.236	-1.236	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.883	0.933	9.820	18.067	18.067	0.000	0.000	0.000	0.000
60	A	63	TRP	0	0.020	0.019	9.447	-0.346	-0.346	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.006	0.004	15.102	1.150	1.150	0.000	0.000	0.000	0.000
62	A	65	HIS	1	0.846	0.926	16.196	16.712	16.712	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.034	0.025	20.096	0.782	0.782	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.007	0.010	22.018	-0.465	-0.465	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.010	0.009	24.076	0.566	0.566	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.918	0.961	26.634	9.943	9.943	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.055	0.027	29.578	0.173	0.173	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.001	-0.044	32.223	0.385	0.385	0.000	0.000	0.000	0.000
69	A	72	PRO	0	-0.026	-0.033	33.404	-0.298	-0.298	0.000	0.000	0.000	0.000
70	A	73	THR	0	0.023	0.019	34.427	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.022	0.062	31.690	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.066	0.041	27.320	-0.140	-0.140	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.025	-0.028	26.651	0.174	0.174	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.011	0.034	20.584	-0.303	-0.303	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.062	-0.031	18.999	0.340	0.340	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.008	0.001	18.031	-0.828	-0.828	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.011	-0.012	13.861	0.635	0.635	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.015	0.005	14.472	-1.234	-1.234	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.862	0.921	9.773	26.571	26.571	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.014	-0.028	14.760	1.134	1.134	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.784	-0.884	12.429	-21.207	-21.207	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.065	0.022	12.908	0.809	0.809	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.018	0.012	17.025	0.363	0.363	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.006	0.006	12.002	0.518	0.518	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.004	0.005	14.249	-0.443	-0.443	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.856	-0.919	9.300	-32.726	-32.726	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.011	0.005	10.933	-2.049	-2.049	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.030	-0.013	13.148	1.472	1.472	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.937	0.983	16.039	14.858	14.858	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.038	0.014	18.194	0.402	0.402	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.036	-0.037	20.926	0.101	0.101	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.803	-0.882	21.127	-14.705	-14.705	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.039	-0.020	20.596	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.047	-0.024	15.935	-1.074	-1.074	0.000	0.000	0.000	0.000
95	A	98	TRP	0	-0.022	-0.009	12.858	0.206	0.206	0.000	0.000	0.000	0.000
96	A	99	TRP	0	0.032	0.009	13.247	-1.670	-1.670	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.786	-0.902	6.808	-44.224	-44.224	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.006	-0.020	10.337	1.048	1.048	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.006	-0.028	4.709	1.158	1.213	-0.001	-0.002	-0.052	0.000
100	A	103	PRO	0	-0.019	-0.009	5.519	-3.117	-3.117	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.016	0.007	2.992	-14.475	-13.371	0.073	-0.610	-0.566	-0.005
102	A	105	LEU	0	-0.043	-0.011	2.011	-35.553	-33.619	5.251	-3.864	-3.321	-0.057
103	A	106	ILE	0	0.020	-0.004	3.973	4.274	4.340	0.000	-0.013	-0.052	0.000
104	A	107	PRO	0	-0.012	-0.016	6.948	0.447	0.447	0.000	0.000	0.000	0.000
105	A	108	GLY	0	-0.002	0.002	8.100	2.852	2.852	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.048	-0.004	8.760	2.770	2.770	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.013	-0.011	9.873	-0.848	-0.848	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.009	-0.003	8.997	1.054	1.054	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.004	0.002	10.910	1.933	1.933	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.006	-0.001	12.725	1.772	1.772	0.000	0.000	0.000	0.000
111	A	114	PHE	0	-0.043	-0.029	13.819	1.103	1.103	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.043	0.029	11.965	-1.346	-1.346	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.047	0.007	12.372	1.668	1.668	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.041	-0.013	13.596	1.586	1.586	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.041	-0.036	16.031	0.370	0.370	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.955	0.996	18.078	15.841	15.841	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.852	-0.915	14.126	-21.433	-21.433	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.089	-0.042	17.338	0.581	0.581	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.026	-0.025	19.777	0.712	0.712	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.001	0.017	21.578	0.694	0.694	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.873	-0.955	22.951	-12.397	-12.397	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.004	0.004	21.401	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.922	-0.973	23.910	-10.268	-10.268	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.926	0.951	26.295	11.645	11.645	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.056	0.028	23.566	0.211	0.211	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.015	0.003	27.410	0.047	0.047	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.051	-0.029	29.682	0.625	0.625	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.026	-0.004	26.219	0.101	0.101	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.022	-0.001	29.495	0.196	0.196	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.006	0.001	28.268	-0.366	-0.366	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.120	0.034	31.658	0.396	0.396	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.828	0.912	32.311	8.417	8.417	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.023	-0.020	32.940	0.014	0.014	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.065	0.039	29.859	-0.146	-0.146	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.018	0.006	27.284	-0.430	-0.430	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.041	-0.022	28.382	-0.360	-0.360	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.809	-0.902	29.606	-10.139	-10.139	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.024	-0.013	24.783	-0.354	-0.354	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.042	-0.030	24.867	-0.565	-0.565	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.020	-0.015	25.586	-0.263	-0.263	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.015	-0.004	25.220	-0.147	-0.147	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.062	-0.024	19.811	-0.424	-0.424	0.000	0.000	0.000	0.000
143	A	146	HIS	0	0.005	-0.005	21.745	-0.920	-0.920	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.029	0.014	23.821	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.827	0.940	17.575	16.998	16.998	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.018	0.006	21.862	-0.213	-0.213	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.928	0.944	15.703	18.504	18.504	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.016	0.000	19.757	-0.354	-0.354	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.843	-0.895	22.402	-12.354	-12.354	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.972	0.991	22.089	11.070	11.070	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.000	-0.002	19.923	0.450	0.450	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.004	-0.013	22.472	0.379	0.379	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.063	0.024	23.568	-0.441	-0.441	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.052	0.003	24.546	-0.356	-0.356	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.972	0.998	23.476	12.309	12.309	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.040	-0.012	17.324	0.018	0.018	0.000	0.000	0.000	0.000
157	A	160	GLN	0	0.016	0.012	21.512	-0.923	-0.923	0.000	0.000	0.000	0.000
158	A	161	GLN	0	0.048	0.027	23.986	-0.285	-0.285	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.011	-0.009	19.962	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.905	0.956	19.051	14.825	14.825	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.851	-0.916	20.928	-11.801	-11.801	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.001	0.008	22.792	0.223	0.223	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.022	-0.001	17.149	0.039	0.039	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.014	-0.015	20.434	-0.154	-0.154	0.000	0.000	0.000	0.000
165	A	168	THR	0	-0.025	-0.014	22.226	0.404	0.404	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.023	-0.016	21.365	0.328	0.328	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.014	0.005	17.385	0.098	0.098	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.029	0.017	21.447	0.242	0.242	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.031	-0.008	24.933	0.335	0.335	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.013	0.019	22.493	0.402	0.402	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.007	-0.014	18.219	0.678	0.678	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.769	-0.875	21.559	-14.326	-14.326	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.013	0.019	24.338	0.416	0.416	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.012	-0.012	23.682	0.464	0.464	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.845	0.937	17.757	16.200	16.200	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.006	0.014	24.836	0.317	0.317	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.029	-0.015	28.865	0.164	0.164	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.013	-0.013	31.722	0.132	0.132	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.052	0.020	27.812	0.226	0.226	0.000	0.000	0.000	0.000
180	A	183	SER	0	0.027	0.008	30.086	0.089	0.089	0.000	0.000	0.000	0.000
181	A	184	GLY	0	-0.013	0.001	31.435	0.176	0.176	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.011	0.006	32.996	0.224	0.224	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.005	-0.010	29.833	0.150	0.150	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.005	-0.006	33.268	0.147	0.147	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.012	0.031	35.614	0.231	0.231	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.054	-0.021	34.252	0.222	0.222	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.089	-0.027	33.407	0.019	0.019	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.058	0.025	37.702	0.222	0.222	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.012	-0.007	40.770	-0.157	-0.157	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.995	0.980	40.323	7.827	7.827	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.009	0.008	43.984	0.029	0.029	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.018	0.010	44.181	0.154	0.154	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.019	0.015	44.407	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.003	-0.008	39.752	-0.135	-0.135	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.014	0.014	39.409	0.107	0.107	0.000	0.000	0.000	0.000
196	A	199	SER	0	-0.067	-0.038	35.338	-0.291	-0.291	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.031	0.014	35.255	0.299	0.299	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.930	0.968	33.129	8.651	8.651	0.000	0.000	0.000	0.000
199	A	202	ILE	0	0.036	0.024	28.873	0.241	0.241	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.078	0.035	33.119	0.057	0.057	0.000	0.000	0.000	0.000
201	A	204	ASN	0	0.037	-0.018	32.889	-0.532	-0.532	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.884	-0.919	32.553	-8.981	-8.981	0.000	0.000	0.000	0.000
203	A	206	MET	0	-0.024	-0.009	30.868	-0.327	-0.327	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.823	0.939	27.917	9.964	9.964	0.000	0.000	0.000	0.000
205	A	208	ALA	0	-0.028	-0.024	27.638	-0.462	-0.462	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.003	-0.001	28.076	-0.439	-0.439	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.000	0.006	23.482	-0.360	-0.360	0.000	0.000	0.000	0.000
208	A	211	ASN	0	-0.042	-0.032	23.528	-1.059	-1.059	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.057	0.035	24.045	-0.281	-0.281	0.000	0.000	0.000	0.000
210	A	213	TRP	0	-0.004	0.002	19.148	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.034	0.019	19.613	-0.251	-0.251	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.883	-0.939	23.209	-11.870	-11.870	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.014	-0.019	26.432	0.440	0.440	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.007	-0.011	24.719	0.350	0.350	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.010	-0.002	25.270	0.297	0.297	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.037	-0.015	26.971	0.345	0.345	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.004	-0.001	30.229	0.360	0.360	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.032	0.029	25.434	0.270	0.270	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.929	0.962	28.661	10.538	10.538	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.095	-0.053	31.697	0.309	0.309	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.800	-0.867	31.991	-9.093	-9.093	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.080	-0.021	31.276	0.099	0.099	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.951	0.970	33.898	7.939	7.939	0.000	0.000	0.000	0.000
224	A	227	PRO	0	-0.045	-0.009	36.669	-0.137	-0.137	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.035	0.002	37.508	0.089	0.089	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.042	0.030	39.766	0.107	0.107	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.038	0.007	43.312	0.023	0.023	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.876	0.953	40.880	7.435	7.435	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.055	0.022	43.527	0.023	0.023	0.000	0.000	0.000	0.000
230	A	233	PRO	0	-0.001	-0.011	40.272	-0.147	-0.147	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.031	0.033	36.373	0.084	0.084	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.962	0.979	38.345	7.405	7.405	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.011	-0.016	33.049	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.006	-0.001	34.693	0.231	0.231	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.046	-0.024	35.114	-0.252	-0.252	0.000	0.000	0.000	0.000
236	A	239	ILE	0	0.038	0.030	30.784	-0.091	-0.091	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.762	-0.868	34.908	-8.037	-8.037	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.969	0.990	30.082	10.414	10.414	0.000	0.000	0.000	0.000
239	A	242	MET	0	-0.053	-0.010	28.497	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.054	0.037	33.656	0.015	0.015	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.053	-0.007	33.726	0.148	0.148	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.879	0.880	36.749	7.512	7.512	0.000	0.000	0.000	0.000
243	A	246	THR	0	0.005	0.002	39.207	0.036	0.036	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.091	0.034	36.564	-0.167	-0.167	0.000	0.000	0.000	0.000
245	A	248	VAL	0	0.044	0.026	36.851	-0.179	-0.179	0.000	0.000	0.000	0.000
246	A	249	GLN	0	0.029	0.019	38.184	-0.225	-0.225	0.000	0.000	0.000	0.000
247	A	250	ALA	0	0.046	0.036	33.192	-0.191	-0.191	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.005	0.008	33.385	-0.311	-0.311	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.024	-0.030	34.451	-0.189	-0.189	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.023	-0.015	31.332	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.004	0.001	27.726	-0.335	-0.335	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.019	-0.015	28.947	0.324	0.324	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.020	-0.019	23.720	0.163	0.163	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.015	0.011	25.567	-0.281	-0.281	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.019	0.013	18.022	-0.352	-0.352	0.000	0.000	0.000	0.000
256	A	259	PHE	0	-0.021	-0.014	19.632	0.493	0.493	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.016	-0.020	20.297	-0.636	-0.636	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.826	-0.897	20.424	-13.125	-13.125	0.000	0.000	0.000	0.000
259	A	262	VAL	0	-0.029	-0.011	23.075	0.016	0.016	0.000	0.000	0.000	0.000
260	A	263	PRO	0	0.020	-0.007	26.587	0.094	0.094	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.023	0.018	29.025	0.246	0.246	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.001	0.005	28.307	0.235	0.235	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.049	-0.030	24.947	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	267	THR	0	0.078	0.044	22.048	-0.270	-0.270	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.038	-0.013	16.091	0.150	0.150	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.009	0.003	19.057	-0.049	-0.049	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.977	0.998	19.949	10.164	10.164	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.034	0.011	21.755	0.237	0.237	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.017	-0.017	15.865	0.130	0.130	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.942	-0.955	20.227	-10.550	-10.550	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.012	-0.014	22.768	0.294	0.294	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.028	0.008	18.858	0.127	0.127	0.000	0.000	0.000	0.000
273	A	276	HIS	1	0.860	0.922	17.576	13.673	13.673	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.039	0.032	22.790	0.189	0.189	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.039	-0.002	25.768	0.294	0.294	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.027	0.011	25.819	0.143	0.143	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.010	0.014	22.553	-0.167	-0.167	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.915	0.964	17.565	10.922	10.922	0.000	0.000	0.000	0.000

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