FMO DATABASE

FMODB ID: 82MMY

Calculation Name: 2X8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X8K

Chain ID: A

ChEMBL ID:

UniProt ID: O48459

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2785988.157943
FMO2-HF: Nuclear repulsion	2689103.030775
FMO2-HF: Total energy	-96885.127169
FMO2-MP2: Total energy	-97167.181713

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:9:LYS)

Summations of interaction energy for fragment #1(A:9: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.
-155.787	-153.808	-0.012	-1.046	-0.922	-0.001

Interaction energy analysis for fragmet #1(A:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.922 / q_NPA : 0.935

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	11	PHE	0	-0.013	0.006	3.681	-12.548	-10.626	-0.011	-1.042	-0.870	-0.001
4	A	12	THR	0	0.035	0.012	5.194	3.061	3.061	0.000	0.000	0.000	0.000
5	A	13	MET	0	-0.018	0.005	7.706	0.290	0.290	0.000	0.000	0.000	0.000
6	A	14	MET	0	-0.034	0.002	10.679	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	15	TYR	0	0.004	-0.003	13.179	0.683	0.683	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.818	-0.910	16.999	-13.898	-13.898	0.000	0.000	0.000	0.000
9	A	17	GLY	0	-0.019	-0.002	15.845	0.331	0.331	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.061	-0.036	15.175	0.279	0.279	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.780	-0.883	8.353	-31.148	-31.148	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.033	-0.003	11.848	0.971	0.971	0.000	0.000	0.000	0.000
13	A	21	THR	0	-0.053	-0.046	8.479	0.450	0.450	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.901	-0.929	9.197	-25.075	-25.075	0.000	0.000	0.000	0.000
15	A	23	TYR	0	-0.119	-0.086	10.793	2.076	2.076	0.000	0.000	0.000	0.000
16	A	24	PHE	0	-0.012	-0.017	12.774	1.183	1.183	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.009	-0.002	9.566	-1.931	-1.931	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.010	-0.002	10.765	1.651	1.651	0.000	0.000	0.000	0.000
19	A	27	GLN	0	-0.025	0.002	11.646	-0.890	-0.890	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.935	-0.978	13.558	-17.920	-17.920	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.003	0.005	12.681	0.460	0.460	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.822	0.912	15.286	14.574	14.574	0.000	0.000	0.000	0.000
23	A	31	GLY	0	0.116	0.054	18.625	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.702	0.816	10.921	24.760	24.760	0.000	0.000	0.000	0.000
25	A	33	SER	0	0.008	0.006	17.916	-0.522	-0.522	0.000	0.000	0.000	0.000
26	A	34	VAL	0	-0.051	-0.040	20.242	0.204	0.204	0.000	0.000	0.000	0.000
27	A	35	TYR	0	-0.014	-0.024	23.563	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.011	0.005	25.471	0.387	0.387	0.000	0.000	0.000	0.000
29	A	37	ILE	0	-0.022	-0.030	29.009	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.890	-0.918	32.177	-9.206	-9.206	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.047	-0.038	34.982	0.185	0.185	0.000	0.000	0.000	0.000
32	A	40	GLY	0	0.025	0.016	38.296	0.067	0.067	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.925	0.971	37.847	8.366	8.366	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.947	0.974	43.983	6.577	6.577	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.036	0.007	47.606	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.017	-0.011	50.177	0.049	0.049	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.024	0.017	53.987	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	46	GLY	0	-0.001	-0.006	56.183	0.085	0.085	0.000	0.000	0.000	0.000
39	A	47	VAL	0	-0.064	-0.031	53.936	0.063	0.063	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.903	-0.936	52.689	-6.001	-6.001	0.000	0.000	0.000	0.000
41	A	49	GLY	0	-0.026	-0.015	48.712	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.005	-0.010	46.820	0.053	0.053	0.000	0.000	0.000	0.000
43	A	51	VAL	0	-0.047	-0.019	46.653	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.026	0.017	39.904	0.023	0.023	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.081	-0.051	43.536	0.072	0.072	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.002	-0.010	40.530	0.018	0.018	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.856	-0.941	36.275	-8.667	-8.667	0.000	0.000	0.000	0.000
48	A	56	SER	0	-0.066	-0.014	34.798	0.042	0.042	0.000	0.000	0.000	0.000
49	A	57	LEU	0	0.035	0.007	28.095	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.029	0.034	28.877	0.106	0.106	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.057	0.052	28.217	-0.341	-0.341	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.794	0.883	20.381	14.536	14.536	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.796	-0.902	23.910	-12.914	-12.914	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.099	-0.047	17.223	-0.461	-0.461	0.000	0.000	0.000	0.000
55	A	63	GLU	-1	-0.807	-0.920	19.538	-13.172	-13.172	0.000	0.000	0.000	0.000
56	A	64	VAL	0	-0.054	-0.022	14.776	-0.908	-0.908	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.782	-0.836	16.898	-14.799	-14.799	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.006	-0.018	15.602	-1.556	-1.556	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.031	-0.020	15.418	1.312	1.312	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.042	0.024	15.289	-1.041	-1.041	0.000	0.000	0.000	0.000
61	A	69	PHE	0	-0.031	-0.007	10.798	1.214	1.214	0.000	0.000	0.000	0.000
62	A	70	GLY	0	-0.008	-0.010	16.174	0.272	0.272	0.000	0.000	0.000	0.000
63	A	71	ASP	-1	-0.820	-0.908	18.054	-15.170	-15.170	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.033	0.000	19.615	0.467	0.467	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.095	-0.095	22.238	0.495	0.495	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.757	-0.856	24.259	-11.089	-11.089	0.000	0.000	0.000	0.000
67	A	75	THR	0	0.007	-0.011	26.324	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.836	-0.878	22.215	-11.528	-11.528	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.016	0.000	20.848	-0.474	-0.474	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.774	0.853	22.947	10.706	10.706	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.999	0.992	24.651	10.026	10.026	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.847	0.945	14.480	16.126	16.126	0.000	0.000	0.000	0.000
73	A	81	ILE	0	0.009	0.000	20.823	-0.337	-0.337	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.922	-0.953	22.591	-10.630	-10.630	0.000	0.000	0.000	0.000
75	A	83	TYR	0	-0.019	-0.006	18.220	0.387	0.387	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.008	-0.001	17.264	-0.246	-0.246	0.000	0.000	0.000	0.000
77	A	85	ASN	0	-0.024	-0.031	20.444	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	86	PHE	0	-0.057	-0.015	22.054	0.180	0.180	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.028	-0.006	16.960	0.032	0.032	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.004	0.000	19.099	-0.364	-0.364	0.000	0.000	0.000	0.000
81	A	89	HIS	0	-0.038	-0.009	22.099	-0.148	-0.148	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.809	0.893	21.865	13.261	13.261	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.863	-0.919	26.682	-9.986	-9.986	0.000	0.000	0.000	0.000
84	A	92	THR	0	-0.058	-0.042	26.745	0.505	0.505	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.842	-0.883	25.395	-12.190	-12.190	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.028	-0.011	20.245	0.100	0.100	0.000	0.000	0.000	0.000
87	A	95	PRO	0	-0.008	-0.002	17.942	-0.222	-0.222	0.000	0.000	0.000	0.000
88	A	96	ILE	0	0.008	-0.001	15.547	-0.666	-0.666	0.000	0.000	0.000	0.000
89	A	97	THR	0	0.011	-0.005	11.354	0.472	0.472	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.014	0.002	9.965	-0.378	-0.378	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.029	-0.001	4.614	-3.508	-3.451	-0.001	-0.004	-0.052	0.000
92	A	100	ASP	-1	-0.823	-0.896	6.219	-33.222	-33.222	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.785	-0.847	7.201	-18.576	-18.576	0.000	0.000	0.000	0.000
94	A	102	PRO	0	0.058	0.036	8.136	1.828	1.828	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.024	-0.025	10.558	2.188	2.188	0.000	0.000	0.000	0.000
96	A	104	ARG	1	0.845	0.931	13.664	20.667	20.667	0.000	0.000	0.000	0.000
97	A	105	THR	0	0.001	0.015	14.456	-1.693	-1.693	0.000	0.000	0.000	0.000
98	A	106	TYR	0	-0.025	-0.043	14.832	1.583	1.583	0.000	0.000	0.000	0.000
99	A	107	TYR	0	0.005	0.000	19.113	-0.468	-0.468	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.058	0.016	21.998	0.518	0.518	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.863	0.923	22.808	10.778	10.778	0.000	0.000	0.000	0.000
102	A	110	TYR	0	0.007	-0.021	22.210	0.166	0.166	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.977	-0.980	23.756	-10.457	-10.457	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.022	-0.012	25.811	0.454	0.454	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.012	0.008	24.251	-0.621	-0.621	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.002	0.006	25.175	0.568	0.568	0.000	0.000	0.000	0.000
107	A	115	GLU	-1	-0.934	-0.966	25.182	-12.498	-12.498	0.000	0.000	0.000	0.000
108	A	116	GLY	0	-0.005	0.004	24.909	0.362	0.362	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.804	-0.914	26.185	-10.324	-10.324	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.899	-0.953	24.561	-12.262	-12.262	0.000	0.000	0.000	0.000
111	A	119	LYS	1	0.744	0.867	25.008	10.071	10.071	0.000	0.000	0.000	0.000
112	A	120	GLY	0	-0.032	-0.048	25.741	0.461	0.461	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.000	0.010	23.302	-0.454	-0.454	0.000	0.000	0.000	0.000
114	A	122	PHE	0	-0.068	-0.020	16.970	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	123	HIS	1	0.967	0.971	20.296	13.439	13.439	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.906	0.971	19.870	14.664	14.664	0.000	0.000	0.000	0.000
117	A	125	VAL	0	0.005	-0.003	20.262	0.735	0.735	0.000	0.000	0.000	0.000
118	A	126	THR	0	-0.001	0.008	20.170	-0.736	-0.736	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.052	-0.026	17.964	0.648	0.648	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.032	-0.022	20.648	-0.714	-0.714	0.000	0.000	0.000	0.000
121	A	129	PHE	0	-0.014	-0.011	18.607	0.141	0.141	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.109	0.070	22.446	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	131	CYS	0	-0.063	-0.039	22.143	-0.390	-0.390	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.011	-0.026	24.915	0.593	0.593	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.800	-0.871	25.771	-11.773	-11.773	0.000	0.000	0.000	0.000
126	A	134	PRO	0	-0.004	-0.001	24.710	-0.601	-0.601	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.090	-0.046	23.480	-0.522	-0.522	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.844	0.928	16.048	18.364	18.364	0.000	0.000	0.000	0.000
129	A	137	TYR	0	-0.041	-0.062	19.777	0.729	0.729	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.007	-0.007	18.133	-1.056	-1.056	0.000	0.000	0.000	0.000
131	A	139	PRO	0	-0.038	-0.010	17.636	0.131	0.131	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.957	-0.984	19.593	-12.489	-12.489	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.012	-0.006	23.103	-0.228	-0.228	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.010	0.003	25.363	0.464	0.464	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.072	-0.044	28.429	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.838	-0.908	31.368	-8.920	-8.920	0.000	0.000	0.000	0.000
137	A	145	VAL	0	-0.049	-0.024	34.778	0.061	0.061	0.000	0.000	0.000	0.000
138	A	146	THR	0	0.043	0.021	37.842	0.235	0.235	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.017	0.009	41.159	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.025	-0.014	43.545	0.242	0.242	0.000	0.000	0.000	0.000
141	A	149	SER	0	0.012	0.001	42.656	-0.216	-0.216	0.000	0.000	0.000	0.000
142	A	150	THR	0	0.006	0.004	36.752	0.007	0.007	0.000	0.000	0.000	0.000
143	A	151	PRO	0	-0.033	0.000	35.808	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	152	VAL	0	0.033	0.015	32.092	-0.198	-0.198	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.884	0.966	28.132	11.260	11.260	0.000	0.000	0.000	0.000
146	A	154	ASN	0	0.005	0.004	27.420	-0.707	-0.707	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.064	-0.079	23.852	0.331	0.331	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.037	0.034	23.298	-0.538	-0.538	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.057	-0.038	22.216	0.374	0.374	0.000	0.000	0.000	0.000
150	A	158	ALA	0	-0.007	0.008	25.309	0.371	0.371	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.016	-0.014	27.451	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	160	THR	0	-0.046	-0.020	27.320	-0.105	-0.105	0.000	0.000	0.000	0.000
153	A	161	ASN	0	0.062	0.040	29.918	0.541	0.541	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.032	-0.030	30.764	-0.317	-0.317	0.000	0.000	0.000	0.000
155	A	163	THR	0	0.003	0.000	30.339	0.323	0.323	0.000	0.000	0.000	0.000
156	A	164	ILE	0	-0.004	-0.001	32.872	-0.144	-0.144	0.000	0.000	0.000	0.000
157	A	165	ARG	1	0.911	0.937	31.130	9.738	9.738	0.000	0.000	0.000	0.000
158	A	166	CYS	0	-0.070	-0.031	36.115	0.055	0.055	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.042	0.038	37.440	0.094	0.094	0.000	0.000	0.000	0.000
160	A	168	PHE	0	-0.042	-0.011	39.960	0.052	0.052	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.026	0.025	43.746	0.018	0.018	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.005	-0.003	45.333	0.131	0.131	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.024	-0.015	48.307	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.017	0.006	48.318	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.046	-0.032	50.462	0.059	0.059	0.000	0.000	0.000	0.000
166	A	174	GLU	-1	-0.807	-0.900	50.125	-6.240	-6.240	0.000	0.000	0.000	0.000
167	A	175	TYR	0	-0.046	-0.025	40.669	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.827	-0.954	45.815	-6.657	-6.657	0.000	0.000	0.000	0.000
169	A	177	MET	0	-0.040	0.002	39.508	-0.133	-0.133	0.000	0.000	0.000	0.000
170	A	178	GLN	0	-0.029	-0.030	42.895	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.013	0.012	39.501	-0.160	-0.160	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.087	-0.056	42.329	0.227	0.227	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.901	-0.939	42.805	-7.426	-7.426	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.058	0.025	44.622	0.194	0.194	0.000	0.000	0.000	0.000
175	A	183	SER	0	-0.100	-0.076	46.480	0.041	0.041	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.045	-0.011	48.332	0.124	0.124	0.000	0.000	0.000	0.000
177	A	185	VAL	0	0.025	0.006	46.870	-0.145	-0.145	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.031	0.004	43.891	0.094	0.094	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.827	0.908	40.373	7.952	7.952	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.007	-0.016	44.195	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.058	0.039	39.702	0.011	0.011	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.828	0.905	44.226	6.374	6.374	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.016	0.019	44.369	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.004	-0.007	47.606	0.028	0.028	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.032	0.004	47.249	0.159	0.159	0.000	0.000	0.000	0.000
186	A	194	GLY	0	0.032	0.013	48.584	-0.138	-0.138	0.000	0.000	0.000	0.000
187	A	195	PHE	0	-0.021	-0.029	43.619	0.093	0.093	0.000	0.000	0.000	0.000
188	A	196	ASN	0	-0.023	-0.030	47.158	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	197	THR	0	-0.017	-0.011	44.233	0.018	0.018	0.000	0.000	0.000	0.000
190	A	198	GLY	0	0.032	0.030	41.886	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.845	-0.929	36.337	-8.726	-8.726	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.062	-0.015	39.608	0.019	0.019	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.044	-0.054	33.669	-0.245	-0.245	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.027	0.028	37.359	0.037	0.037	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.034	0.009	30.671	-0.194	-0.194	0.000	0.000	0.000	0.000
196	A	204	ASP	-1	-0.748	-0.901	33.884	-8.533	-8.533	0.000	0.000	0.000	0.000
197	A	205	CYS	0	-0.065	-0.035	29.963	-0.076	-0.076	0.000	0.000	0.000	0.000
198	A	206	HIS	0	0.047	0.015	30.880	0.234	0.234	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.943	-0.941	33.920	-8.354	-8.354	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.876	0.922	33.643	9.251	9.251	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.004	-0.014	38.319	0.028	0.028	0.000	0.000	0.000	0.000
202	A	210	VAL	0	-0.019	0.032	36.591	0.201	0.201	0.000	0.000	0.000	0.000
203	A	211	THR	0	-0.008	-0.012	39.411	0.106	0.106	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.004	0.003	40.015	-0.192	-0.192	0.000	0.000	0.000	0.000
205	A	213	ASN	0	0.010	0.002	38.922	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	214	GLY	0	0.014	0.009	37.929	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.053	-0.045	38.695	0.202	0.202	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.850	-0.940	40.428	-7.879	-7.879	0.000	0.000	0.000	0.000
209	A	217	ILE	0	-0.035	-0.020	41.932	0.204	0.204	0.000	0.000	0.000	0.000
210	A	218	MET	0	0.047	0.028	41.372	0.055	0.055	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.037	-0.034	45.217	0.057	0.057	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.010	0.003	46.528	0.112	0.112	0.000	0.000	0.000	0.000
213	A	221	LEU	0	0.002	0.015	42.353	0.079	0.079	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.056	-0.043	47.012	0.054	0.054	0.000	0.000	0.000	0.000
215	A	223	ILE	0	0.019	0.038	49.607	0.113	0.113	0.000	0.000	0.000	0.000
216	A	224	GLN	0	0.000	-0.011	45.391	-0.216	-0.216	0.000	0.000	0.000	0.000
217	A	225	SER	0	-0.057	-0.043	45.188	0.042	0.042	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.846	-0.923	42.846	-7.688	-7.688	0.000	0.000	0.000	0.000
219	A	227	TRP	0	0.065	0.057	38.530	-0.114	-0.114	0.000	0.000	0.000	0.000
220	A	228	ILE	0	-0.047	-0.019	36.151	0.012	0.012	0.000	0.000	0.000	0.000
221	A	229	GLN	0	-0.006	-0.016	34.459	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.037	-0.007	30.766	0.212	0.212	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.995	0.989	31.689	8.106	8.106	0.000	0.000	0.000	0.000
224	A	232	PRO	0	0.020	0.016	28.257	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	233	GLN	0	-0.030	-0.040	25.207	0.503	0.503	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.006	-0.002	29.639	0.266	0.266	0.000	0.000	0.000	0.000
227	A	235	ASN	0	-0.049	-0.024	32.882	-0.426	-0.426	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.009	-0.005	34.567	0.215	0.215	0.000	0.000	0.000	0.000
229	A	237	TYR	0	0.007	0.002	36.660	-0.179	-0.179	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.037	0.020	36.215	0.140	0.140	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.877	0.942	40.235	6.863	6.863	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.040	0.033	41.284	0.056	0.056	0.000	0.000	0.000	0.000
233	A	241	THR	0	0.010	-0.001	43.392	0.098	0.098	0.000	0.000	0.000	0.000
234	A	242	GLN	0	0.009	-0.002	44.018	0.075	0.075	0.000	0.000	0.000	0.000
235	A	243	PRO	0	-0.019	-0.013	40.794	-0.110	-0.110	0.000	0.000	0.000	0.000
236	A	244	SER	0	0.029	0.025	38.410	0.021	0.021	0.000	0.000	0.000	0.000
237	A	245	THR	0	-0.002	0.009	32.208	-0.202	-0.202	0.000	0.000	0.000	0.000
238	A	246	ILE	0	-0.047	-0.021	32.263	0.130	0.130	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.037	0.026	27.507	-0.251	-0.251	0.000	0.000	0.000	0.000
240	A	248	PHE	0	0.013	0.019	26.104	0.282	0.282	0.000	0.000	0.000	0.000
241	A	249	THR	0	0.065	0.035	22.674	-0.366	-0.366	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.814	-0.880	20.653	-14.694	-14.694	0.000	0.000	0.000	0.000
243	A	251	LYS	1	0.921	0.969	22.374	11.856	11.856	0.000	0.000	0.000	0.000
244	A	252	PHE	0	-0.022	-0.021	20.094	0.213	0.213	0.000	0.000	0.000	0.000
245	A	253	LEU	0	0.048	0.051	21.526	-0.573	-0.573	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LYS)