FMO DATABASE

FMODB ID: R8Z68

Calculation Name: 2YX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YX0

Chain ID: A

ChEMBL ID:

UniProt ID: O59412

Base Structure: X-ray

Registration Date: 2023-09-24

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5742053.503155
FMO2-HF: Nuclear repulsion	5604832.614762
FMO2-HF: Total energy	-137220.888393
FMO2-MP2: Total energy	-137615.977831

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:11:LYS)

Summations of interaction energy for fragment #1(A:11: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.
65.771	67.165	-0.004	-0.518	-0.873	0.002

Interaction energy analysis for fragmet #1(A:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.971

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	13	THR	0	-0.010	-0.008	3.860	1.593	2.730	-0.005	-0.457	-0.675	0.002
4	A	14	VAL	0	0.020	-0.001	6.463	0.667	0.667	0.000	0.000	0.000	0.000
5	A	15	GLN	0	-0.055	-0.027	10.185	0.518	0.518	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.001	-0.006	13.357	1.289	1.289	0.000	0.000	0.000	0.000
7	A	17	ASN	0	-0.064	-0.042	15.440	-0.418	-0.418	0.000	0.000	0.000	0.000
8	A	18	PRO	0	-0.020	-0.009	17.560	0.510	0.510	0.000	0.000	0.000	0.000
9	A	19	ASN	0	-0.018	-0.003	20.542	0.248	0.248	0.000	0.000	0.000	0.000
10	A	20	MET	0	-0.036	-0.016	22.440	0.375	0.375	0.000	0.000	0.000	0.000
11	A	21	PRO	0	0.038	0.023	24.502	-0.333	-0.333	0.000	0.000	0.000	0.000
12	A	22	LYS	1	0.984	0.986	21.727	12.577	12.577	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.836	-0.929	21.813	-11.156	-11.156	0.000	0.000	0.000	0.000
14	A	24	VAL	0	0.029	0.014	23.474	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.031	0.011	19.194	-0.223	-0.223	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.845	-0.899	17.864	-14.879	-14.879	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.012	-0.006	19.663	-0.181	-0.181	0.000	0.000	0.000	0.000
18	A	28	PHE	0	0.029	-0.006	18.958	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.898	0.940	14.383	15.156	15.156	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.879	0.925	16.579	12.558	12.558	0.000	0.000	0.000	0.000
21	A	31	GLN	0	-0.032	0.007	19.006	0.317	0.317	0.000	0.000	0.000	0.000
22	A	32	HIS	0	-0.031	-0.020	15.727	-0.277	-0.277	0.000	0.000	0.000	0.000
23	A	33	TYR	0	0.004	0.007	16.585	0.218	0.218	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.837	-0.894	9.932	-21.285	-21.285	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.022	-0.015	13.802	0.437	0.437	0.000	0.000	0.000	0.000
26	A	36	VAL	0	-0.009	-0.009	14.081	-1.187	-1.187	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.014	0.010	16.095	0.871	0.871	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.806	0.879	18.137	14.939	14.939	0.000	0.000	0.000	0.000
29	A	39	HIS	0	0.017	0.026	21.232	0.334	0.334	0.000	0.000	0.000	0.000
30	A	40	SER	0	0.054	0.038	19.363	0.678	0.678	0.000	0.000	0.000	0.000
31	A	41	GLY	0	-0.007	-0.006	17.191	-0.455	-0.455	0.000	0.000	0.000	0.000
32	A	42	VAL	0	-0.005	0.005	14.889	0.550	0.550	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.854	0.914	16.339	12.545	12.545	0.000	0.000	0.000	0.000
34	A	44	LEU	0	0.010	0.017	13.402	0.264	0.264	0.000	0.000	0.000	0.000
35	A	45	CYS	0	-0.015	-0.013	17.360	0.332	0.332	0.000	0.000	0.000	0.000
36	A	46	HIS	0	0.023	0.007	20.905	-0.327	-0.327	0.000	0.000	0.000	0.000
37	A	47	TRP	0	-0.035	-0.026	22.399	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	48	LEU	0	0.017	0.015	16.560	0.148	0.148	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.990	1.000	18.816	12.267	12.267	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.864	0.902	20.143	9.854	9.854	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.004	0.002	21.896	0.143	0.143	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.034	0.013	15.837	0.117	0.117	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.014	-0.014	19.112	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.917	-0.935	21.599	-9.572	-9.572	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.044	0.023	24.296	0.354	0.354	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.888	0.955	25.876	9.325	9.325	0.000	0.000	0.000	0.000
47	A	57	PHE	0	0.113	0.065	26.161	-0.363	-0.363	0.000	0.000	0.000	0.000
48	A	58	CYS	0	-0.059	-0.006	26.991	0.153	0.153	0.000	0.000	0.000	0.000
49	A	59	TYR	0	0.031	-0.019	29.075	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	60	LYS	1	1.012	0.994	26.819	9.984	9.984	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.034	-0.010	27.020	0.056	0.056	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.835	0.896	30.711	7.396	7.396	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.015	0.004	34.244	0.152	0.152	0.000	0.000	0.000	0.000
54	A	64	TYR	0	0.035	-0.005	32.360	0.115	0.115	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.053	0.045	31.789	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.051	-0.022	26.317	-0.269	-0.269	0.000	0.000	0.000	0.000
57	A	67	HIS	0	0.097	0.038	24.726	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.005	-0.018	23.689	-0.343	-0.343	0.000	0.000	0.000	0.000
59	A	69	HIS	0	-0.080	-0.054	20.084	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.856	0.933	18.973	12.176	12.176	0.000	0.000	0.000	0.000
61	A	71	CYS	0	-0.026	0.008	20.364	0.191	0.191	0.000	0.000	0.000	0.000
62	A	72	LEU	0	0.012	0.019	16.114	-0.494	-0.494	0.000	0.000	0.000	0.000
63	A	73	GLN	0	-0.030	-0.005	19.010	0.215	0.215	0.000	0.000	0.000	0.000
64	A	74	MET	0	0.000	0.008	19.245	-0.277	-0.277	0.000	0.000	0.000	0.000
65	A	75	THR	0	0.034	0.000	20.712	0.616	0.616	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.039	0.024	21.714	-0.567	-0.567	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.001	0.011	23.707	0.049	0.049	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.048	-0.017	19.572	0.226	0.226	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.001	-0.005	23.478	0.140	0.140	0.000	0.000	0.000	0.000
70	A	80	TRP	0	0.017	0.019	24.351	0.038	0.038	0.000	0.000	0.000	0.000
71	A	81	CYS	0	-0.039	-0.002	29.591	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	82	THR	0	0.084	0.015	32.382	0.035	0.035	0.000	0.000	0.000	0.000
73	A	83	HIS	0	0.040	0.028	35.071	0.387	0.387	0.000	0.000	0.000	0.000
74	A	84	ASN	0	0.060	0.024	34.561	-0.462	-0.462	0.000	0.000	0.000	0.000
75	A	85	CYS	0	-0.055	-0.021	31.544	-0.173	-0.173	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.002	0.007	35.043	-0.209	-0.209	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.004	0.006	34.158	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	89	TRP	0	0.013	-0.005	27.826	-0.163	-0.163	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.823	0.904	26.622	8.292	8.292	0.000	0.000	0.000	0.000
80	A	91	PRO	0	-0.065	-0.029	22.728	0.192	0.192	0.000	0.000	0.000	0.000
81	A	92	MET	0	-0.019	0.003	25.514	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.836	-0.919	28.564	-7.971	-7.971	0.000	0.000	0.000	0.000
83	A	94	ASN	0	-0.069	-0.025	32.247	0.297	0.297	0.000	0.000	0.000	0.000
84	A	95	PHE	0	0.010	-0.005	28.155	-0.311	-0.311	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.018	-0.020	26.900	0.165	0.165	0.000	0.000	0.000	0.000
86	A	97	GLY	0	-0.004	0.001	30.937	0.067	0.067	0.000	0.000	0.000	0.000
87	A	98	THR	0	0.031	0.009	32.892	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.950	-0.966	33.616	-8.120	-8.120	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.007	0.003	26.306	-0.154	-0.154	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.011	0.024	27.574	0.110	0.110	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.005	0.012	28.124	-0.385	-0.385	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.003	-0.015	25.402	0.051	0.051	0.000	0.000	0.000	0.000
93	A	104	TRP	0	-0.009	-0.035	26.010	-0.188	-0.188	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.749	-0.847	21.284	-14.245	-14.245	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.792	-0.890	22.197	-13.487	-13.487	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.037	-0.001	22.503	-0.559	-0.559	0.000	0.000	0.000	0.000
97	A	108	ALA	0	0.053	0.038	20.954	-0.300	-0.300	0.000	0.000	0.000	0.000
98	A	109	PHE	0	-0.015	-0.009	16.690	-0.962	-0.962	0.000	0.000	0.000	0.000
99	A	110	ILE	0	0.008	-0.001	17.432	-0.941	-0.941	0.000	0.000	0.000	0.000
100	A	111	VAL	0	0.024	0.037	17.836	-0.528	-0.528	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.771	-0.873	14.535	-17.662	-17.662	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.832	-0.880	12.432	-24.946	-24.946	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.007	-0.020	12.936	-0.509	-0.509	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.002	0.003	12.174	-0.197	-0.197	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.773	0.869	8.335	23.483	23.483	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.020	0.000	9.183	-0.877	-0.877	0.000	0.000	0.000	0.000
107	A	118	GLN	0	0.001	-0.005	10.873	0.200	0.200	0.000	0.000	0.000	0.000
108	A	119	ARG	1	0.848	0.920	7.717	21.228	21.228	0.000	0.000	0.000	0.000
109	A	120	LYS	1	0.817	0.885	5.716	23.138	23.138	0.000	0.000	0.000	0.000
110	A	121	LEU	0	0.005	0.010	7.286	0.316	0.316	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.027	-0.012	10.001	0.589	0.589	0.000	0.000	0.000	0.000
112	A	123	ILE	0	-0.011	0.003	4.294	0.115	0.372	0.001	-0.061	-0.198	0.000
113	A	124	GLY	0	-0.035	-0.005	7.459	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.063	-0.025	10.480	1.479	1.479	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.873	0.918	9.348	18.900	18.900	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.053	0.047	10.339	-0.825	-0.825	0.000	0.000	0.000	0.000
117	A	128	ASN	0	0.019	-0.026	13.445	-0.778	-0.778	0.000	0.000	0.000	0.000
118	A	129	PRO	0	0.045	0.033	14.360	0.454	0.454	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.966	1.000	17.542	11.081	11.081	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.059	-0.049	15.482	0.056	0.056	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.812	-0.898	18.518	-11.999	-11.999	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.926	0.970	13.137	16.626	16.626	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.931	0.961	17.138	10.922	10.922	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.846	0.926	18.961	10.724	10.724	0.000	0.000	0.000	0.000
125	A	136	PHE	0	0.032	0.003	9.881	0.067	0.067	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.877	-0.947	12.954	-18.259	-18.259	0.000	0.000	0.000	0.000
127	A	138	GLU	-1	-0.807	-0.880	15.372	-12.010	-12.010	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.003	0.000	15.552	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	TRP	0	-0.010	-0.006	5.875	-0.482	-0.482	0.000	0.000	0.000	0.000
130	A	141	ASN	0	-0.053	-0.034	12.830	-1.604	-1.604	0.000	0.000	0.000	0.000
131	A	142	PRO	0	-0.001	0.011	15.175	0.799	0.799	0.000	0.000	0.000	0.000
132	A	143	THR	0	0.068	0.030	18.158	-0.229	-0.229	0.000	0.000	0.000	0.000
133	A	144	HIS	0	-0.066	-0.031	21.557	0.491	0.491	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.057	0.034	21.920	-0.324	-0.324	0.000	0.000	0.000	0.000
135	A	146	ALA	0	-0.033	-0.013	22.529	0.503	0.503	0.000	0.000	0.000	0.000
136	A	147	ILE	0	0.046	0.027	23.783	-0.249	-0.249	0.000	0.000	0.000	0.000
137	A	148	SER	0	-0.032	-0.034	24.562	0.491	0.491	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.102	-0.022	19.439	0.152	0.152	0.000	0.000	0.000	0.000
139	A	150	SER	0	0.003	-0.025	23.756	0.029	0.029	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.060	0.052	25.754	-0.180	-0.180	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.771	-0.859	28.326	-8.657	-8.657	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.012	-0.001	27.024	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	154	MET	0	0.019	0.001	28.737	-0.275	-0.275	0.000	0.000	0.000	0.000
144	A	155	LEU	0	0.021	0.012	30.596	0.105	0.105	0.000	0.000	0.000	0.000
145	A	156	TYR	0	-0.057	-0.049	25.307	0.078	0.078	0.000	0.000	0.000	0.000
146	A	157	PRO	0	0.035	0.009	29.514	0.087	0.087	0.000	0.000	0.000	0.000
147	A	158	TYR	0	0.027	0.020	28.013	0.128	0.128	0.000	0.000	0.000	0.000
148	A	159	MET	0	0.000	0.003	27.548	-0.429	-0.429	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.048	0.020	29.233	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	161	ASP	-1	-0.808	-0.899	28.410	-10.020	-10.020	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.044	-0.019	22.410	-0.384	-0.384	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.024	-0.017	25.208	-0.434	-0.434	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.743	-0.868	26.905	-10.492	-10.492	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.862	-0.908	22.707	-12.804	-12.804	0.000	0.000	0.000	0.000
155	A	166	PHE	0	-0.009	-0.018	19.372	-0.645	-0.645	0.000	0.000	0.000	0.000
156	A	167	HIS	0	0.013	0.012	23.322	-0.246	-0.246	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.802	0.896	25.065	11.163	11.163	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.702	0.816	18.624	14.251	14.251	0.000	0.000	0.000	0.000
159	A	170	GLY	0	-0.012	-0.002	20.751	-0.435	-0.435	0.000	0.000	0.000	0.000
160	A	171	PHE	0	-0.077	-0.039	17.243	0.081	0.081	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.072	0.035	23.386	0.384	0.384	0.000	0.000	0.000	0.000
162	A	173	THR	0	-0.006	-0.017	25.324	-0.261	-0.261	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.050	-0.030	26.068	0.374	0.374	0.000	0.000	0.000	0.000
164	A	175	ILE	0	0.032	0.024	27.753	-0.270	-0.270	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.070	-0.042	29.335	0.334	0.334	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.009	-0.015	30.465	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	178	ASN	0	-0.007	-0.008	33.199	0.286	0.286	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.064	0.025	35.906	0.218	0.218	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.047	-0.031	37.081	0.100	0.100	0.000	0.000	0.000	0.000
170	A	181	ILE	0	-0.013	-0.004	34.177	0.032	0.032	0.000	0.000	0.000	0.000
171	A	182	PRO	0	-0.006	0.009	37.984	-0.131	-0.131	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.712	-0.863	38.940	-7.497	-7.497	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.791	0.885	33.036	8.691	8.691	0.000	0.000	0.000	0.000
174	A	185	LEU	0	-0.033	-0.016	36.599	-0.172	-0.172	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.886	-0.958	38.165	-7.001	-7.001	0.000	0.000	0.000	0.000
176	A	187	GLU	-1	-0.897	-0.937	36.687	-8.290	-8.290	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.033	-0.028	32.199	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.010	0.006	36.668	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.821	0.919	38.636	7.993	7.993	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.879	-0.934	35.968	-8.527	-8.527	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.904	-0.948	37.236	-8.080	-8.080	0.000	0.000	0.000	0.000
182	A	193	LYS	1	0.760	0.895	32.613	9.110	9.110	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.016	-0.002	33.460	-0.164	-0.164	0.000	0.000	0.000	0.000
184	A	195	PRO	0	-0.023	-0.012	30.752	-0.213	-0.213	0.000	0.000	0.000	0.000
185	A	196	THR	0	0.007	0.012	29.874	0.134	0.134	0.000	0.000	0.000	0.000
186	A	197	GLN	0	-0.010	0.000	31.498	0.238	0.238	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.019	0.020	31.923	-0.304	-0.304	0.000	0.000	0.000	0.000
188	A	199	TYR	0	-0.085	-0.053	30.646	0.118	0.118	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.067	0.040	34.464	-0.157	-0.157	0.000	0.000	0.000	0.000
190	A	201	SER	0	-0.047	-0.030	34.918	0.121	0.121	0.000	0.000	0.000	0.000
191	A	202	ILE	0	0.035	0.027	37.021	0.022	0.022	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.042	-0.031	37.503	0.063	0.063	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.028	0.012	40.810	0.045	0.045	0.000	0.000	0.000	0.000
194	A	205	PRO	0	-0.033	0.010	44.463	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.776	-0.880	47.818	-5.776	-5.776	0.000	0.000	0.000	0.000
196	A	207	ILE	0	0.090	0.049	47.795	-0.137	-0.137	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.865	-0.934	47.985	-5.832	-5.832	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.030	-0.020	44.735	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	210	TYR	0	-0.036	-0.037	40.756	-0.121	-0.121	0.000	0.000	0.000	0.000
200	A	211	ASN	0	0.028	-0.007	43.171	-0.254	-0.254	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.044	-0.035	43.807	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	213	VAL	0	-0.003	-0.003	40.107	-0.125	-0.125	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.006	-0.030	38.776	-0.370	-0.370	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.007	0.008	38.583	-0.165	-0.165	0.000	0.000	0.000	0.000
205	A	216	PRO	0	0.001	0.006	39.319	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	217	MET	0	-0.056	-0.011	34.242	0.020	0.020	0.000	0.000	0.000	0.000
207	A	218	ILE	0	0.001	0.003	39.058	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	219	PRO	0	-0.002	-0.002	41.839	0.054	0.054	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.792	-0.878	44.393	-6.703	-6.703	0.000	0.000	0.000	0.000
210	A	221	GLY	0	0.049	0.009	42.384	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	222	TRP	0	0.021	0.014	43.036	-0.112	-0.112	0.000	0.000	0.000	0.000
212	A	223	GLU	-1	-0.832	-0.947	45.500	-6.263	-6.263	0.000	0.000	0.000	0.000
213	A	224	ARG	1	0.698	0.850	40.148	7.208	7.208	0.000	0.000	0.000	0.000
214	A	225	ILE	0	0.022	0.018	40.527	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.080	-0.042	42.954	0.018	0.018	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.996	0.997	44.639	6.670	6.670	0.000	0.000	0.000	0.000
217	A	228	PHE	0	0.012	0.003	36.356	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.065	-0.044	42.327	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.865	-0.932	44.163	-6.086	-6.086	0.000	0.000	0.000	0.000
220	A	231	LEU	0	-0.031	0.000	42.131	0.043	0.043	0.000	0.000	0.000	0.000
221	A	232	MET	0	-0.040	-0.024	38.513	-0.155	-0.155	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.855	0.942	42.540	6.085	6.085	0.000	0.000	0.000	0.000
223	A	234	ASP	-1	-0.956	-0.976	45.629	-6.271	-6.271	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.012	0.015	38.465	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	236	PRO	0	0.038	0.017	40.169	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	237	THR	0	-0.050	-0.047	34.959	-0.155	-0.155	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.750	0.861	34.486	8.241	8.241	0.000	0.000	0.000	0.000
228	A	239	THR	0	0.044	0.025	36.489	-0.130	-0.130	0.000	0.000	0.000	0.000
229	A	240	VAL	0	-0.054	-0.032	35.798	0.114	0.114	0.000	0.000	0.000	0.000
230	A	241	VAL	0	0.060	0.041	38.224	-0.084	-0.084	0.000	0.000	0.000	0.000
231	A	242	ARG	1	0.766	0.856	32.203	8.446	8.446	0.000	0.000	0.000	0.000
232	A	243	LEU	0	0.032	0.022	38.045	0.002	0.002	0.000	0.000	0.000	0.000
233	A	244	THR	0	-0.008	-0.006	35.237	-0.072	-0.072	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.013	0.003	38.012	0.092	0.092	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.018	-0.010	38.698	-0.135	-0.135	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.892	0.919	41.275	6.350	6.350	0.000	0.000	0.000	0.000
237	A	248	GLY	0	-0.002	0.007	44.203	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	249	GLU	-1	-0.894	-0.942	42.104	-6.440	-6.440	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.007	-0.022	40.955	0.131	0.131	0.000	0.000	0.000	0.000
240	A	251	MET	0	-0.047	0.006	44.128	0.008	0.008	0.000	0.000	0.000	0.000
241	A	252	HIS	1	0.880	0.924	46.545	6.057	6.057	0.000	0.000	0.000	0.000
242	A	253	SER	0	0.005	-0.016	49.082	-0.087	-0.087	0.000	0.000	0.000	0.000
243	A	254	PRO	0	0.059	0.035	49.380	-0.076	-0.076	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.771	-0.880	50.441	-5.604	-5.604	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.816	0.909	50.667	5.641	5.641	0.000	0.000	0.000	0.000
246	A	257	TYR	0	0.016	-0.009	43.835	-0.090	-0.090	0.000	0.000	0.000	0.000
247	A	258	ALA	0	0.023	0.017	47.549	-0.093	-0.093	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.908	0.950	49.748	5.448	5.448	0.000	0.000	0.000	0.000
249	A	260	LEU	0	0.004	0.005	45.612	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	261	ILE	0	0.022	0.004	44.413	-0.084	-0.084	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.016	-0.015	46.549	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.787	0.894	47.752	6.116	6.116	0.000	0.000	0.000	0.000
253	A	264	ALA	0	0.042	0.030	43.999	0.023	0.023	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.841	0.929	45.822	5.954	5.954	0.000	0.000	0.000	0.000
255	A	266	PRO	0	0.027	0.039	41.479	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	267	MET	0	0.011	0.040	39.930	0.061	0.061	0.000	0.000	0.000	0.000
257	A	268	PHE	0	-0.007	-0.010	38.156	0.077	0.077	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.022	0.001	40.827	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.761	-0.808	34.515	-8.316	-8.316	0.000	0.000	0.000	0.000
260	A	271	ALA	0	0.045	0.031	39.083	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.902	0.944	31.890	8.430	8.430	0.000	0.000	0.000	0.000
262	A	273	ALA	0	0.038	0.031	37.492	0.035	0.035	0.000	0.000	0.000	0.000
263	A	274	TYR	0	0.003	0.003	33.660	-0.302	-0.302	0.000	0.000	0.000	0.000
264	A	275	MET	0	-0.043	-0.045	32.989	0.101	0.101	0.000	0.000	0.000	0.000
265	A	276	PHE	0	-0.035	-0.012	27.695	0.045	0.045	0.000	0.000	0.000	0.000
266	A	277	VAL	0	0.016	0.024	25.233	-0.194	-0.194	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.023	0.008	26.579	-0.310	-0.310	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.035	0.012	28.640	0.157	0.157	0.000	0.000	0.000	0.000
269	A	280	SER	0	0.009	0.015	30.686	0.361	0.361	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.889	0.930	32.338	7.591	7.591	0.000	0.000	0.000	0.000
271	A	282	ASN	0	0.036	0.026	34.150	0.234	0.234	0.000	0.000	0.000	0.000
272	A	283	ARG	1	1.004	1.012	36.127	6.862	6.862	0.000	0.000	0.000	0.000
273	A	284	LEU	0	0.001	0.009	36.494	0.158	0.158	0.000	0.000	0.000	0.000
274	A	285	THR	0	0.011	-0.003	38.336	-0.178	-0.178	0.000	0.000	0.000	0.000
275	A	286	ILE	0	0.006	-0.015	36.015	-0.066	-0.066	0.000	0.000	0.000	0.000
276	A	287	ASN	0	-0.007	-0.009	39.134	-0.049	-0.049	0.000	0.000	0.000	0.000
277	A	288	ASN	0	0.008	0.007	40.191	0.052	0.052	0.000	0.000	0.000	0.000
278	A	289	MET	0	-0.072	-0.019	35.376	-0.054	-0.054	0.000	0.000	0.000	0.000
279	A	290	PRO	0	-0.004	0.015	39.605	0.098	0.098	0.000	0.000	0.000	0.000
280	A	291	SER	0	-0.038	-0.048	40.600	-0.200	-0.200	0.000	0.000	0.000	0.000
281	A	292	HIS	0	0.004	-0.033	40.412	-0.127	-0.127	0.000	0.000	0.000	0.000
282	A	293	GLN	0	0.024	0.018	42.117	-0.073	-0.073	0.000	0.000	0.000	0.000
283	A	294	ASP	-1	-0.731	-0.821	44.685	-6.246	-6.246	0.000	0.000	0.000	0.000
284	A	295	ILE	0	-0.050	-0.018	40.707	0.053	0.053	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.770	0.852	43.746	6.473	6.473	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.833	-0.902	46.275	-5.710	-5.710	0.000	0.000	0.000	0.000
287	A	298	PHE	0	-0.025	-0.018	45.887	0.083	0.083	0.000	0.000	0.000	0.000
288	A	299	ALA	0	-0.012	-0.010	44.894	0.035	0.035	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.843	-0.918	46.929	-5.603	-5.603	0.000	0.000	0.000	0.000
290	A	301	ALA	0	-0.022	-0.015	50.438	0.100	0.100	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.042	-0.030	45.626	0.065	0.065	0.000	0.000	0.000	0.000
292	A	303	VAL	0	0.012	-0.001	48.851	0.050	0.050	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.832	0.921	50.445	5.636	5.636	0.000	0.000	0.000	0.000
294	A	305	HIS	0	-0.041	-0.012	52.626	0.123	0.123	0.000	0.000	0.000	0.000
295	A	306	LEU	0	-0.066	-0.024	47.598	-0.037	-0.037	0.000	0.000	0.000	0.000
296	A	307	PRO	0	0.040	0.018	52.031	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	308	GLY	0	0.038	0.027	52.499	-0.075	-0.075	0.000	0.000	0.000	0.000
298	A	309	TYR	0	-0.061	-0.042	45.236	-0.094	-0.094	0.000	0.000	0.000	0.000
299	A	310	HIS	1	0.842	0.908	46.133	6.364	6.364	0.000	0.000	0.000	0.000
300	A	311	ILE	0	0.004	-0.008	45.175	-0.151	-0.151	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.789	-0.870	41.905	-6.623	-6.623	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.749	-0.850	39.238	-7.284	-7.284	0.000	0.000	0.000	0.000
303	A	314	GLU	-1	-0.797	-0.858	40.004	-6.608	-6.608	0.000	0.000	0.000	0.000
304	A	315	TYR	0	-0.046	-0.045	31.270	-0.077	-0.077	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.767	-0.867	36.888	-6.839	-6.839	0.000	0.000	0.000	0.000
306	A	317	PRO	0	-0.020	-0.017	33.977	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	318	SER	0	-0.145	-0.075	32.364	-0.310	-0.310	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.882	0.923	34.469	7.236	7.236	0.000	0.000	0.000	0.000
309	A	320	VAL	0	0.016	0.012	35.279	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	321	VAL	0	0.027	0.010	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	322	LEU	0	-0.054	-0.012	38.273	-0.082	-0.082	0.000	0.000	0.000	0.000
312	A	323	ILE	0	0.025	0.006	40.955	0.147	0.147	0.000	0.000	0.000	0.000
313	A	324	MET	0	-0.038	-0.017	42.393	-0.266	-0.266	0.000	0.000	0.000	0.000
314	A	325	ARG	1	0.838	0.878	44.193	6.691	6.691	0.000	0.000	0.000	0.000
315	A	326	ASP	-1	-0.848	-0.933	46.761	-5.923	-5.923	0.000	0.000	0.000	0.000
316	A	327	ASP	-1	-0.868	-0.895	47.543	-6.279	-6.279	0.000	0.000	0.000	0.000
317	A	328	VAL	0	-0.039	0.000	42.235	-0.067	-0.067	0.000	0.000	0.000	0.000
318	A	329	ASP	-1	-0.757	-0.890	43.857	-6.625	-6.625	0.000	0.000	0.000	0.000
319	A	330	PRO	0	-0.017	-0.012	42.789	-0.207	-0.207	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.060	-0.047	41.349	-0.104	-0.104	0.000	0.000	0.000	0.000
321	A	332	GLY	0	0.034	0.040	40.671	-0.133	-0.133	0.000	0.000	0.000	0.000
322	A	333	THR	0	-0.066	-0.048	36.340	-0.160	-0.160	0.000	0.000	0.000	0.000
323	A	334	GLY	0	-0.047	-0.025	37.265	0.069	0.069	0.000	0.000	0.000	0.000
324	A	335	VAL	0	0.047	0.024	38.081	-0.140	-0.140	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.845	-0.924	40.033	-6.975	-6.975	0.000	0.000	0.000	0.000
326	A	337	GLY	0	0.002	0.011	40.856	0.158	0.158	0.000	0.000	0.000	0.000
327	A	338	ARG	1	0.820	0.862	37.808	7.106	7.106	0.000	0.000	0.000	0.000
328	A	339	PHE	0	-0.059	-0.021	34.637	-0.244	-0.244	0.000	0.000	0.000	0.000
329	A	340	ILE	0	0.010	-0.008	29.870	0.038	0.038	0.000	0.000	0.000	0.000
330	A	341	LYS	1	0.920	0.962	33.184	7.973	7.973	0.000	0.000	0.000	0.000
331	A	342	HIS	0	-0.001	0.011	29.296	-0.547	-0.547	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LYS)