FMO DATABASE

FMODB ID: 85QVY

Calculation Name: 5TEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F7X0

Base Structure: X-ray

Registration Date: 2023-06-22

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4923998.826292
FMO2-HF: Nuclear repulsion	4792188.008334
FMO2-HF: Total energy	-131810.817958
FMO2-MP2: Total energy	-132193.370081

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-221.843	-212.004	4.543	-5.589	-8.791	-0.061

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.917 / q_NPA : 0.949

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	5	ARG	1	0.845	0.923	3.817	28.227	29.623	-0.015	-0.498	-0.882	0.002
4	A	6	VAL	0	-0.023	-0.012	5.886	4.250	4.250	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.007	0.006	8.479	-0.413	-0.413	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.010	-0.015	11.728	1.405	1.405	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.041	0.030	14.837	-0.126	-0.126	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.026	-0.014	18.273	0.360	0.360	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.028	-0.015	20.864	0.304	0.304	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.059	0.026	24.544	-0.196	-0.196	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.071	0.023	26.992	0.287	0.287	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.003	-0.016	29.872	0.397	0.397	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.026	0.020	29.534	-0.367	-0.367	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.029	-0.003	26.242	0.185	0.185	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.010	-0.004	28.634	0.296	0.296	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.052	0.010	28.638	-0.410	-0.410	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.052	0.019	28.382	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.042	-0.012	25.313	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.001	-0.045	23.717	-0.762	-0.762	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.005	-0.006	23.583	-0.578	-0.578	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.022	0.004	24.197	-0.302	-0.302	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.020	-0.018	20.705	-0.379	-0.379	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.006	-0.005	19.401	-0.739	-0.739	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.877	0.935	18.745	11.593	11.593	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.054	-0.024	18.029	-0.823	-0.823	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.044	0.026	15.361	-1.227	-1.227	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.018	-0.008	13.917	-1.729	-1.729	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.919	0.947	13.598	14.889	14.889	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.002	0.004	12.059	-1.576	-1.576	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.003	-0.002	9.664	-2.755	-2.755	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.060	-0.039	8.486	-3.060	-3.060	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.004	0.015	6.625	-5.210	-5.210	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.045	0.024	4.029	-3.622	-3.378	-0.001	-0.053	-0.190	0.000
34	A	36	ASP	-1	-0.946	-0.982	2.443	-87.045	-83.384	2.524	-2.790	-3.395	-0.039
35	A	37	THR	0	-0.150	-0.079	2.746	0.098	2.615	1.882	-1.659	-2.740	-0.019
36	A	38	GLU	-1	-0.837	-0.932	2.954	-52.187	-50.215	0.153	-0.576	-1.549	-0.005
37	A	39	SER	0	-0.013	-0.007	4.352	6.206	6.255	0.000	-0.013	-0.035	0.000
38	A	40	PHE	0	0.025	0.003	7.113	1.346	1.346	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.011	-0.007	10.935	0.738	0.738	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.000	0.010	14.430	0.389	0.389	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.009	-0.011	17.698	0.461	0.461	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.009	-0.007	21.373	0.134	0.134	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.741	-0.848	23.087	-11.799	-11.799	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.041	-0.001	25.544	0.466	0.466	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.066	-0.043	22.849	0.784	0.784	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.033	-0.023	27.234	0.358	0.358	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.009	-0.007	29.251	0.322	0.322	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.047	-0.011	28.689	0.310	0.310	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.957	0.968	32.759	9.310	9.310	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.066	-0.015	33.180	0.230	0.230	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.018	0.013	34.849	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.912	-0.942	37.314	-7.661	-7.661	0.000	0.000	0.000	0.000
53	A	55	GLN	0	0.019	-0.011	35.850	-0.278	-0.278	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.844	-0.920	35.483	-8.719	-8.719	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.008	0.007	34.527	-0.310	-0.310	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.007	0.024	28.652	-0.345	-0.345	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.031	0.034	30.238	-0.646	-0.646	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.008	-0.023	30.795	-0.393	-0.393	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.078	-0.049	29.380	-0.258	-0.258	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.001	-0.010	25.320	-0.561	-0.561	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.016	0.020	26.100	-0.323	-0.323	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.026	0.015	26.964	-0.318	-0.318	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.030	-0.011	23.058	-0.294	-0.294	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.030	0.009	22.284	-0.608	-0.608	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.038	0.016	22.284	-0.532	-0.532	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.040	-0.026	23.476	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.041	0.008	16.677	-0.390	-0.390	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.000	0.011	18.156	-0.604	-0.604	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.045	-0.013	20.348	-0.287	-0.287	0.000	0.000	0.000	0.000
70	A	72	CYS	0	-0.070	-0.039	20.806	0.354	0.354	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.026	-0.009	18.204	-0.313	-0.313	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.035	-0.012	13.665	-1.210	-1.210	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.841	-0.922	12.221	-21.918	-21.918	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.012	-0.001	12.311	-1.869	-1.869	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.920	-0.963	11.677	-21.584	-21.584	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.851	0.948	7.194	27.935	27.935	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.035	-0.012	7.907	-3.088	-3.088	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.023	-0.001	9.248	2.174	2.174	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.000	-0.013	11.677	0.612	0.612	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.029	0.015	13.664	0.364	0.364	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.834	0.901	18.039	12.388	12.388	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.001	-0.028	20.806	0.143	0.143	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.112	-0.102	21.731	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.829	-0.895	21.435	-12.572	-12.572	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.070	-0.043	17.752	-0.453	-0.453	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.005	-0.001	21.242	0.205	0.205	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.785	-0.905	19.735	-13.720	-13.720	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.035	0.015	18.782	0.146	0.146	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.007	-0.003	21.247	0.427	0.427	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.851	-0.909	24.130	-10.918	-10.918	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.004	-0.008	18.741	0.329	0.329	0.000	0.000	0.000	0.000
92	A	94	ASN	0	0.028	0.005	22.873	0.099	0.099	0.000	0.000	0.000	0.000
93	A	95	TRP	0	-0.002	0.017	24.807	0.328	0.328	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.027	0.005	23.935	0.238	0.238	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.023	0.003	20.580	0.212	0.212	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.021	-0.010	24.933	0.305	0.305	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.055	-0.012	28.423	0.369	0.369	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.059	-0.013	23.755	0.297	0.297	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.013	0.011	26.558	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.039	-0.016	28.276	0.342	0.342	0.000	0.000	0.000	0.000
101	A	103	LYS	1	1.021	0.998	31.097	7.762	7.762	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.038	-0.022	33.702	0.015	0.015	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.024	-0.018	25.769	0.105	0.105	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.038	0.033	27.362	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.008	0.003	31.676	0.080	0.080	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.923	0.958	30.349	9.188	9.188	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.043	0.036	29.925	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	110	HIS	0	0.024	-0.002	28.636	0.488	0.488	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.005	0.006	30.710	0.261	0.261	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.063	-0.075	32.582	0.142	0.142	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.973	0.989	34.662	8.649	8.649	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.002	0.003	35.615	0.222	0.222	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.019	-0.001	37.024	0.180	0.180	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.021	0.012	38.919	0.185	0.185	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.089	-0.047	40.267	0.164	0.164	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.027	0.013	41.051	0.173	0.173	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.059	-0.037	42.830	0.225	0.225	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.009	0.015	44.924	0.179	0.179	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.932	-0.977	43.661	-6.998	-6.998	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.098	-0.050	45.241	0.184	0.184	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.034	-0.004	48.699	0.116	0.116	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.066	-0.040	47.726	0.148	0.148	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.932	-0.960	49.436	-5.828	-5.828	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.923	-0.960	46.755	-6.680	-6.680	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.006	-0.014	43.851	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.825	-0.874	41.198	-7.658	-7.658	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.029	0.018	43.188	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.015	-0.008	43.437	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.054	-0.013	37.819	-0.242	-0.242	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.880	-0.938	37.684	-7.777	-7.777	0.000	0.000	0.000	0.000
131	A	133	MET	0	0.000	-0.030	34.714	-0.154	-0.154	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.023	0.020	32.178	-0.252	-0.252	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.003	-0.007	31.349	-0.373	-0.373	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.027	-0.013	32.113	-0.197	-0.197	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.004	-0.015	30.387	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.028	-0.009	25.896	-0.170	-0.170	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.016	-0.001	25.279	-0.517	-0.517	0.000	0.000	0.000	0.000
138	A	140	ILE	0	0.004	0.005	24.084	-0.482	-0.482	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.015	0.021	23.511	-0.387	-0.387	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.022	-0.020	20.788	-0.485	-0.485	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.022	-0.016	19.634	-0.862	-0.862	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.006	0.007	18.588	-0.731	-0.731	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.756	-0.867	18.041	-14.556	-14.556	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.036	-0.014	14.323	-1.106	-1.106	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.028	-0.028	13.898	-1.200	-1.200	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.057	0.000	14.664	-0.179	-0.179	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.012	-0.012	10.835	-0.276	-0.276	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.012	0.006	9.758	-1.415	-1.415	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.008	0.016	9.120	-1.875	-1.875	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.038	0.017	5.891	-1.794	-1.794	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.880	-0.950	9.050	-23.789	-23.789	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.005	-0.002	11.067	-0.736	-0.736	0.000	0.000	0.000	0.000
153	A	155	PRO	0	-0.043	-0.020	12.399	1.062	1.062	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.020	0.005	15.290	0.623	0.623	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.025	0.008	19.029	0.005	0.005	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.901	0.935	22.291	12.698	12.698	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.888	-0.939	23.965	-10.365	-10.365	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.091	-0.051	22.661	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.053	0.036	21.370	-0.386	-0.386	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.044	0.028	22.282	-0.255	-0.255	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.024	0.015	21.903	0.501	0.501	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.042	0.024	16.949	-0.123	-0.123	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.932	-0.965	19.626	-11.731	-11.731	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.048	-0.023	21.922	0.280	0.280	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.051	0.033	18.376	0.087	0.087	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.868	0.929	15.330	14.962	14.962	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.948	-0.968	19.070	-10.640	-10.640	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.020	-0.012	21.955	0.204	0.204	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.008	0.007	17.153	0.116	0.116	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.032	0.018	19.257	0.057	0.057	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.820	0.895	20.694	10.353	10.353	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.020	0.009	19.990	0.388	0.388	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.017	0.000	16.403	0.151	0.151	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.038	-0.010	20.575	0.047	0.047	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.850	0.941	23.805	10.010	10.010	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.003	-0.001	23.118	0.389	0.389	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.010	-0.011	20.280	0.558	0.558	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.947	-0.972	15.630	-14.310	-14.310	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.055	-0.014	15.483	-0.556	-0.556	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.036	-0.017	13.965	-0.934	-0.934	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.011	0.000	9.166	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.051	-0.028	12.120	0.381	0.381	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.016	0.030	12.485	-0.615	-0.615	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.893	-0.967	12.444	-17.088	-17.088	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.020	-0.010	13.887	-0.764	-0.764	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.948	0.994	12.737	19.140	19.140	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.017	-0.006	15.160	0.553	0.553	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.904	-0.952	17.607	-16.085	-16.085	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.915	-0.984	18.631	-14.640	-14.640	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.048	-0.013	20.827	1.343	1.343	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.031	0.005	21.926	0.197	0.197	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.880	-0.945	23.564	-10.408	-10.408	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.095	-0.064	26.559	-0.086	-0.086	0.000	0.000	0.000	0.000
194	A	196	LEU	0	0.017	0.022	28.779	0.269	0.269	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.004	0.019	31.090	0.108	0.108	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.005	-0.027	34.828	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.055	-0.036	36.725	0.156	0.156	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.761	-0.872	40.126	-7.603	-7.603	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.027	0.016	40.000	0.153	0.153	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.859	0.927	38.290	7.521	7.521	0.000	0.000	0.000	0.000
201	A	203	LYS	1	1.008	1.007	29.011	10.120	10.120	0.000	0.000	0.000	0.000
202	A	204	MET	0	-0.010	0.041	32.394	0.128	0.128	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.038	-0.032	32.327	-0.377	-0.377	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.906	0.947	30.221	10.318	10.318	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.026	-0.012	34.893	0.122	0.122	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.035	-0.018	36.671	0.186	0.186	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.005	0.026	38.246	0.202	0.202	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.035	-0.021	36.950	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.003	-0.016	34.295	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.021	0.008	34.450	0.285	0.285	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.005	-0.007	33.444	-0.340	-0.340	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.027	0.019	26.313	0.071	0.071	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.010	-0.012	25.497	0.123	0.123	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.814	-0.896	32.015	-8.098	-8.098	0.000	0.000	0.000	0.000
215	A	217	ASN	0	0.048	0.016	35.232	-0.044	-0.044	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.761	-0.883	36.457	-8.674	-8.674	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.917	0.964	38.363	7.144	7.144	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.819	0.884	39.413	8.092	8.092	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.014	0.009	35.496	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.042	0.008	38.371	0.215	0.215	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.924	0.965	41.239	6.883	6.883	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.025	-0.027	38.846	0.150	0.150	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.080	0.048	37.766	0.011	0.011	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.037	-0.036	40.351	0.027	0.027	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.887	0.963	40.674	7.906	7.906	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.021	0.019	38.596	0.022	0.022	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.000	0.014	42.578	0.181	0.181	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.003	-0.001	44.222	-0.149	-0.149	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.019	0.023	46.790	0.080	0.080	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.027	-0.019	50.368	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.777	0.911	50.403	6.402	6.402	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.883	-0.957	52.313	-5.885	-5.885	0.000	0.000	0.000	0.000
233	A	235	PRO	0	-0.113	-0.080	52.655	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.003	0.014	52.809	0.115	0.115	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.851	-0.918	53.755	-5.750	-5.750	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.036	0.015	50.618	-0.134	-0.134	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.825	0.896	47.316	6.667	6.667	0.000	0.000	0.000	0.000
238	A	240	GLN	0	0.037	0.025	45.371	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	241	PRO	0	0.011	-0.015	39.976	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.927	-0.960	41.334	-7.305	-7.305	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.815	-0.908	42.606	-6.494	-6.494	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.034	-0.049	42.871	0.042	0.042	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.004	0.003	38.427	-0.133	-0.133	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.024	-0.013	37.763	-0.224	-0.224	0.000	0.000	0.000	0.000
245	A	247	PHE	0	0.018	0.020	36.342	-0.194	-0.194	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.841	-0.935	32.644	-9.688	-9.688	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.019	-0.011	33.236	-0.327	-0.327	0.000	0.000	0.000	0.000
248	A	250	TYR	0	0.016	0.004	33.203	-0.303	-0.303	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.949	0.997	30.836	9.748	9.748	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.010	0.023	28.996	-0.329	-0.329	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.029	-0.027	28.331	-0.493	-0.493	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.045	-0.045	30.244	0.183	0.183	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.028	-0.058	28.782	-0.166	-0.166	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.039	-0.008	29.107	0.321	0.321	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.031	0.018	32.281	0.251	0.251	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.762	-0.812	33.157	-9.541	-9.541	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.021	-0.014	33.190	0.223	0.223	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.017	-0.008	35.902	0.212	0.212	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.889	-0.944	38.460	-7.402	-7.402	0.000	0.000	0.000	0.000
260	A	262	PHE	0	-0.040	-0.023	38.641	0.230	0.230	0.000	0.000	0.000	0.000
261	A	263	THR	0	-0.021	-0.035	39.945	0.147	0.147	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.029	0.000	41.743	0.104	0.104	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.051	-0.026	43.760	0.119	0.119	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.066	-0.019	42.289	0.149	0.149	0.000	0.000	0.000	0.000
265	A	267	ALA	0	0.074	0.065	46.160	0.163	0.163	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.889	-0.979	48.238	-6.284	-6.284	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.040	-0.005	50.419	0.145	0.145	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.031	0.018	44.919	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.027	0.022	49.345	0.014	0.014	0.000	0.000	0.000	0.000
270	A	272	TRP	0	0.076	0.011	43.998	-0.247	-0.247	0.000	0.000	0.000	0.000
271	A	273	GLY	0	-0.008	-0.004	45.974	-0.158	-0.158	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.786	-0.888	46.261	-6.836	-6.836	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.053	0.036	43.148	-0.167	-0.167	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.833	0.924	41.742	6.818	6.818	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.795	0.889	41.445	6.634	6.634	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.013	0.001	40.325	-0.192	-0.192	0.000	0.000	0.000	0.000
277	A	279	SER	0	0.016	-0.005	37.486	-0.278	-0.278	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.015	-0.009	36.435	-0.259	-0.259	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.045	-0.013	36.606	-0.198	-0.198	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.903	0.942	32.153	9.509	9.509	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.012	0.006	31.939	-0.281	-0.281	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.021	-0.028	31.853	-0.399	-0.399	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.018	-0.005	32.814	-0.152	-0.152	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.799	-0.838	26.140	-12.150	-12.150	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.024	-0.024	27.547	-0.371	-0.371	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.009	0.011	29.296	-0.086	-0.086	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.790	-0.887	24.067	-13.021	-13.021	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.017	-0.006	23.411	-0.107	-0.107	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.870	0.930	26.448	9.554	9.554	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.956	-0.952	29.611	-9.851	-9.851	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.894	0.933	19.983	14.301	14.301	0.000	0.000	0.000	0.000
292	A	294	TYR	0	-0.006	-0.002	26.854	-0.107	-0.107	0.000	0.000	0.000	0.000
293	A	295	ASN	0	-0.012	-0.011	27.788	0.121	0.121	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.006	0.012	28.281	0.245	0.245	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.031	-0.014	23.346	0.038	0.038	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.030	-0.040	27.656	0.219	0.219	0.000	0.000	0.000	0.000
297	A	299	SER	0	-0.058	-0.024	30.445	0.393	0.393	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.024	-0.007	29.899	0.508	0.508	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.043	0.016	28.662	-0.406	-0.406	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.029	-0.003	27.687	-0.427	-0.427	0.000	0.000	0.000	0.000
301	A	303	GLN	0	0.092	0.037	24.894	0.027	0.027	0.000	0.000	0.000	0.000
302	A	304	ILE	0	-0.047	-0.024	23.244	-0.607	-0.607	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.803	-0.875	23.058	-12.287	-12.287	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.938	-0.970	23.285	-12.459	-12.459	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.018	-0.005	17.977	-0.697	-0.697	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.032	-0.016	18.831	-0.808	-0.808	0.000	0.000	0.000	0.000
307	A	309	GLN	0	-0.027	-0.023	19.753	-0.716	-0.716	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.011	0.013	17.486	-0.340	-0.340	0.000	0.000	0.000	0.000
309	A	311	GLY	0	-0.029	-0.019	15.209	-1.081	-1.081	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.031	0.005	15.478	-0.844	-0.844	0.000	0.000	0.000	0.000
311	A	313	GLN	0	-0.036	-0.008	17.465	-0.305	-0.305	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.888	0.945	11.606	23.291	23.291	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.014	0.014	13.266	-0.736	-0.736	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.875	0.913	14.290	13.567	13.567	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.814	0.923	11.621	23.167	23.167	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.833	-0.916	9.599	-26.644	-26.644	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.026	0.015	13.178	0.510	0.510	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.860	0.916	15.880	13.980	13.980	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.880	-0.943	13.127	-20.270	-20.270	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.025	0.000	13.758	0.670	0.670	0.000	0.000	0.000	0.000
321	A	323	LEU	0	-0.006	0.004	16.135	0.809	0.809	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.846	-0.922	19.561	-12.428	-12.428	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.918	0.964	14.304	17.874	17.874	0.000	0.000	0.000	0.000
324	A	326	VAL	0	0.009	0.004	18.602	0.581	0.581	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.864	0.913	21.073	11.649	11.649	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.883	-0.934	22.855	-10.754	-10.754	0.000	0.000	0.000	0.000
327	A	329	ALA	0	0.013	0.018	21.765	0.466	0.466	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.069	-0.028	23.852	0.347	0.347	0.000	0.000	0.000	0.000
329	A	331	GLY	0	-0.040	-0.016	26.577	0.409	0.409	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.046	-0.018	27.743	0.384	0.384	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.875	0.920	26.780	9.708	9.708	0.000	0.000	0.000	0.000
332	A	334	PRO	0	-0.004	-0.002	28.750	0.338	0.338	0.000	0.000	0.000	0.000
333	A	335	LEU	0	0.011	0.004	32.069	0.075	0.075	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.942	0.981	32.093	8.752	8.752	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)