FMO DATABASE

FMODB ID: JLV99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4936256.509522
FMO2-HF: Nuclear repulsion	4804444.133747
FMO2-HF: Total energy	-131812.375775
FMO2-MP2: Total energy	-132194.727956

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.
-279.066	-280.348	30.333	-13.595	-15.455	-0.159

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 : 0.862 / q_NPA : 0.928

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	0.778	0.847	3.867	27.930	29.752	-0.014	-0.823	-0.985	0.004
4	A	6	VAL	0	-0.047	-0.026	5.966	3.644	3.644	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.007	0.001	8.467	-0.133	-0.133	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.008	-0.012	11.815	1.126	1.126	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.040	0.024	14.992	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.043	-0.024	18.576	0.312	0.312	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.006	-0.001	21.339	0.189	0.189	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.031	0.019	25.029	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.054	0.027	27.530	0.254	0.254	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.059	0.031	30.789	0.307	0.307	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.007	-0.004	30.138	-0.269	-0.269	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.001	0.003	26.036	0.207	0.207	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.016	-0.005	28.534	0.254	0.254	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.049	0.012	28.322	-0.419	-0.419	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.064	0.020	28.199	-0.291	-0.291	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.045	-0.019	25.350	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.005	-0.031	23.283	-0.723	-0.723	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.014	-0.009	23.267	-0.625	-0.625	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.010	0.009	23.809	-0.394	-0.394	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.053	-0.030	20.871	-0.131	-0.131	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.007	-0.004	19.235	-0.814	-0.814	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.855	0.918	18.431	11.762	11.762	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.040	-0.003	17.814	-0.733	-0.733	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.033	0.018	14.949	-1.350	-1.350	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.000	-0.003	13.590	-1.745	-1.745	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.905	0.950	13.587	15.951	15.951	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.001	0.000	11.609	-1.769	-1.769	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.018	-0.011	9.289	-3.151	-3.151	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.042	-0.034	8.524	-2.026	-2.026	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.009	0.006	6.028	-7.365	-7.365	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.048	0.028	3.815	-3.388	-2.759	0.000	-0.286	-0.342	-0.001
34	A	36	ASP	-1	-0.872	-0.940	1.828	-153.673	-160.326	28.187	-11.866	-9.668	-0.131
35	A	37	THR	0	-0.116	-0.052	2.662	10.420	10.463	1.648	0.662	-2.353	-0.016
36	A	38	GLU	-1	-0.802	-0.881	2.726	-53.285	-50.459	0.513	-1.269	-2.070	-0.015
37	A	39	SER	0	0.007	0.019	4.560	6.417	6.468	-0.001	-0.013	-0.037	0.000
38	A	40	PHE	0	0.036	0.007	7.689	1.641	1.641	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.033	-0.016	11.213	0.497	0.497	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.005	0.016	14.774	0.524	0.524	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.017	0.002	18.040	0.422	0.422	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.018	-0.007	21.686	0.244	0.244	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.742	-0.868	23.336	-11.508	-11.508	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.024	0.004	26.021	0.596	0.596	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.057	-0.042	23.071	0.788	0.788	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.014	-0.007	27.523	0.343	0.343	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.019	-0.001	29.472	0.327	0.327	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.062	-0.011	28.945	0.316	0.316	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.932	0.958	32.905	9.257	9.257	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.059	-0.011	33.094	0.224	0.224	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.009	0.010	35.004	0.021	0.021	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.927	-0.951	37.680	-7.725	-7.725	0.000	0.000	0.000	0.000
53	A	55	GLN	0	0.031	-0.014	36.048	-0.297	-0.297	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.814	-0.899	35.425	-8.674	-8.674	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.015	0.007	35.085	-0.322	-0.322	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.012	0.036	29.168	-0.341	-0.341	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.003	0.021	30.580	-0.680	-0.680	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.022	-0.033	30.877	-0.409	-0.409	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.063	-0.045	29.677	-0.263	-0.263	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.006	-0.024	25.558	-0.576	-0.576	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.023	0.019	26.139	-0.463	-0.463	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.040	0.021	26.926	-0.352	-0.352	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.027	-0.009	22.887	-0.276	-0.276	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.031	0.013	22.308	-0.578	-0.578	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.037	0.018	22.392	-0.518	-0.518	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.029	-0.029	23.349	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.057	0.016	16.395	-0.440	-0.440	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.019	0.020	18.335	-0.593	-0.593	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.051	-0.011	20.427	-0.175	-0.175	0.000	0.000	0.000	0.000
70	A	72	CYS	0	-0.062	-0.037	20.583	0.203	0.203	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.018	-0.010	17.998	-0.165	-0.165	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.047	-0.017	13.656	-1.136	-1.136	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.778	-0.880	12.456	-22.565	-22.565	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.022	0.007	12.637	-1.564	-1.564	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.871	-0.925	11.937	-20.626	-20.626	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.785	0.902	7.174	27.091	27.091	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.048	-0.041	8.169	-2.919	-2.919	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.018	0.006	9.717	2.234	2.234	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.014	-0.009	11.998	0.424	0.424	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.002	0.003	13.954	0.320	0.320	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.761	0.826	18.608	12.162	12.162	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.014	-0.043	21.246	0.019	0.019	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.097	-0.094	22.392	0.006	0.006	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.799	-0.862	21.389	-12.767	-12.767	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.056	-0.028	18.483	-0.188	-0.188	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.021	0.010	21.898	0.115	0.115	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.746	-0.859	19.954	-12.693	-12.693	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.043	0.020	19.277	0.064	0.064	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.011	-0.002	21.680	0.320	0.320	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.814	-0.893	24.555	-10.919	-10.919	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.001	-0.001	18.996	0.282	0.282	0.000	0.000	0.000	0.000
92	A	94	ASN	0	0.039	0.007	23.173	0.121	0.121	0.000	0.000	0.000	0.000
93	A	95	TRP	0	0.005	0.025	25.140	0.298	0.298	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.036	0.019	24.068	0.259	0.259	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.027	0.009	20.640	0.154	0.154	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.028	-0.020	24.983	0.280	0.280	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.070	-0.024	28.599	0.340	0.340	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.027	-0.012	23.875	0.270	0.270	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.003	0.006	26.906	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.019	-0.003	28.473	0.351	0.351	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.973	0.983	31.480	7.864	7.864	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.006	-0.009	34.095	0.022	0.022	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.045	-0.015	26.026	0.084	0.084	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.032	0.024	27.584	-0.122	-0.122	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.027	0.005	31.911	0.058	0.058	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.941	0.978	29.424	9.524	9.524	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.065	0.044	30.377	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	110	HIS	0	0.033	0.006	29.096	0.568	0.568	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.015	0.012	30.785	0.257	0.257	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.066	-0.055	32.713	0.099	0.099	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.883	0.933	33.345	9.254	9.254	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.008	0.002	35.539	0.207	0.207	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.004	0.008	37.372	0.168	0.168	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.014	0.018	39.375	0.180	0.180	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.096	-0.057	40.383	0.173	0.173	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.034	0.018	41.296	0.170	0.170	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.042	-0.031	43.050	0.255	0.255	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.007	0.010	45.196	0.175	0.175	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.926	-0.957	43.668	-7.091	-7.091	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.132	-0.079	45.813	0.187	0.187	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.023	0.001	48.966	0.114	0.114	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.050	-0.027	48.094	0.208	0.208	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.943	-0.970	49.453	-5.895	-5.895	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.912	-0.958	46.773	-6.722	-6.722	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.014	-0.022	44.118	-0.104	-0.104	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.809	-0.882	41.678	-7.674	-7.674	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.018	0.026	43.189	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.001	0.002	43.213	-0.093	-0.093	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.072	-0.036	37.724	-0.260	-0.260	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.874	-0.934	37.629	-7.936	-7.936	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.010	-0.030	35.117	-0.163	-0.163	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.022	0.020	32.716	-0.242	-0.242	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.010	-0.016	31.897	-0.371	-0.371	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.012	-0.008	32.746	-0.158	-0.158	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.015	-0.025	30.742	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.019	-0.001	26.239	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.021	-0.001	25.439	-0.474	-0.474	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.002	0.019	24.245	-0.508	-0.508	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.011	0.015	23.710	-0.404	-0.404	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.020	-0.012	21.107	-0.465	-0.465	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.013	-0.011	19.695	-0.814	-0.814	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.004	-0.004	18.903	-0.733	-0.733	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.747	-0.872	18.459	-14.310	-14.310	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.017	-0.005	14.428	-1.033	-1.033	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.022	-0.015	14.121	-1.214	-1.214	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.061	-0.003	15.045	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.019	-0.001	11.386	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.001	-0.011	10.032	-2.079	-2.079	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.006	0.022	9.297	-1.561	-1.561	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.027	0.014	5.890	-1.793	-1.793	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.823	-0.894	9.185	-25.632	-25.632	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.031	0.015	11.116	-0.781	-0.781	0.000	0.000	0.000	0.000
153	A	155	PRO	0	-0.036	-0.016	12.186	1.048	1.048	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.033	0.000	15.103	0.739	0.739	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.028	0.009	18.911	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.869	0.903	22.232	13.045	13.045	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.892	-0.955	24.183	-11.093	-11.093	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.030	-0.014	22.258	-0.145	-0.145	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.038	0.031	21.707	-0.251	-0.251	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.035	0.015	22.353	-0.268	-0.268	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.018	0.007	21.994	0.569	0.569	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.044	0.027	17.116	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.929	-0.964	19.801	-11.809	-11.809	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.062	-0.037	22.118	0.273	0.273	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.058	0.030	18.782	0.122	0.122	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.799	0.876	14.784	15.902	15.902	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.900	-0.956	19.454	-10.645	-10.645	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.010	-0.018	22.006	0.207	0.207	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.025	0.013	17.318	0.149	0.149	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.038	0.018	19.442	0.053	0.053	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.782	0.884	20.742	10.547	10.547	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.005	0.002	20.111	0.449	0.449	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.017	-0.029	16.446	0.385	0.385	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.021	-0.006	20.824	0.049	0.049	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.832	0.941	24.105	9.983	9.983	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.020	-0.010	23.530	0.435	0.435	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.028	-0.001	20.389	0.431	0.431	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.885	-0.934	16.102	-14.075	-14.075	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.045	-0.010	15.554	-0.372	-0.372	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.044	-0.016	14.232	-0.871	-0.871	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.029	0.014	9.717	0.169	0.169	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.012	-0.009	12.548	0.538	0.538	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.012	0.024	12.837	-0.729	-0.729	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.820	-0.907	11.904	-17.067	-17.067	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.017	-0.013	13.857	-0.388	-0.388	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.916	0.960	12.785	19.768	19.768	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.032	0.014	15.200	0.382	0.382	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.868	-0.934	17.461	-16.967	-16.967	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.923	-0.971	18.029	-15.861	-15.861	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.021	-0.012	20.440	1.344	1.344	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.030	0.009	21.735	0.312	0.312	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.783	-0.868	23.335	-10.572	-10.572	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.060	-0.040	26.132	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.031	-0.009	28.551	0.360	0.360	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.022	0.025	30.695	0.121	0.121	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.016	-0.012	34.487	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.069	-0.053	36.316	0.173	0.173	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.748	-0.855	39.604	-7.798	-7.798	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.036	0.021	39.539	0.158	0.158	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.826	0.913	37.988	7.710	7.710	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.965	0.981	28.938	10.392	10.392	0.000	0.000	0.000	0.000
202	A	204	MET	0	-0.018	0.028	31.934	0.131	0.131	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.037	-0.028	31.992	-0.405	-0.405	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.858	0.914	30.056	10.547	10.547	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.009	-0.006	34.938	0.172	0.172	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.046	-0.018	36.421	0.186	0.186	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.029	0.025	38.451	0.209	0.209	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.053	-0.024	36.757	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.034	0.005	33.995	-0.094	-0.094	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.009	0.001	34.079	0.285	0.285	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.017	-0.007	33.030	-0.344	-0.344	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.024	0.016	25.970	0.130	0.130	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.040	-0.006	25.092	0.093	0.093	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.807	-0.865	31.674	-8.036	-8.036	0.000	0.000	0.000	0.000
215	A	217	ASN	0	0.067	0.031	34.881	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.746	-0.886	35.814	-8.810	-8.810	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.894	0.949	37.955	7.286	7.286	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.818	0.872	39.327	8.061	8.061	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.025	0.027	34.961	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.074	0.034	37.963	0.286	0.286	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.900	0.952	40.791	6.951	6.951	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.007	-0.005	38.463	0.147	0.147	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.052	0.030	37.127	0.031	0.031	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.036	-0.045	39.754	0.174	0.174	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.875	0.955	40.149	8.034	8.034	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.037	0.010	38.094	0.064	0.064	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.019	0.022	42.066	0.172	0.172	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.001	0.010	43.799	-0.170	-0.170	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.002	-0.013	46.457	0.099	0.099	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.023	-0.029	49.943	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.797	0.915	50.135	6.506	6.506	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.849	-0.938	51.582	-6.059	-6.059	0.000	0.000	0.000	0.000
233	A	235	PRO	0	-0.115	-0.074	52.155	-0.111	-0.111	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.005	0.015	52.573	0.121	0.121	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.876	-0.928	53.086	-5.846	-5.846	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.005	0.011	50.214	-0.128	-0.128	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.759	0.862	47.123	6.683	6.683	0.000	0.000	0.000	0.000
238	A	240	GLN	0	0.022	0.014	44.878	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.001	-0.015	39.391	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.904	-0.958	40.765	-7.482	-7.482	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.772	-0.852	42.246	-6.611	-6.611	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.040	-0.052	42.397	0.052	0.052	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.014	0.008	38.071	-0.146	-0.146	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.024	-0.013	37.197	-0.259	-0.259	0.000	0.000	0.000	0.000
245	A	247	PHE	0	0.039	0.034	35.992	-0.199	-0.199	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.839	-0.921	32.468	-9.916	-9.916	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.024	-0.019	32.750	-0.336	-0.336	0.000	0.000	0.000	0.000
248	A	250	TYR	0	-0.012	-0.011	32.989	-0.248	-0.248	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.840	0.903	30.263	10.232	10.232	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.028	0.001	28.884	-0.357	-0.357	0.000	0.000	0.000	0.000
251	A	253	PHE	0	0.025	0.006	28.074	-0.504	-0.504	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.021	-0.008	29.876	0.254	0.254	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.013	-0.020	28.269	-0.296	-0.296	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.042	-0.001	28.882	0.335	0.335	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.006	0.011	32.007	0.339	0.339	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.701	-0.815	32.093	-9.881	-9.881	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.043	-0.029	32.869	0.233	0.233	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.009	-0.006	35.634	0.223	0.223	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.893	-0.945	38.050	-7.535	-7.535	0.000	0.000	0.000	0.000
260	A	262	PHE	0	-0.028	-0.012	38.384	0.242	0.242	0.000	0.000	0.000	0.000
261	A	263	THR	0	-0.016	-0.026	39.605	0.160	0.160	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.047	-0.011	41.537	0.126	0.126	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.038	-0.017	43.321	0.123	0.123	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.063	-0.029	41.653	0.142	0.142	0.000	0.000	0.000	0.000
265	A	267	ALA	0	0.034	0.031	45.502	0.168	0.168	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.879	-0.951	47.517	-6.457	-6.457	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.036	-0.010	49.608	0.159	0.159	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.013	0.028	44.341	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.033	0.007	48.738	0.028	0.028	0.000	0.000	0.000	0.000
270	A	272	TRP	0	0.074	0.016	43.625	-0.247	-0.247	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.001	0.002	45.557	-0.160	-0.160	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.800	-0.884	45.477	-6.955	-6.955	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.076	0.047	42.807	-0.184	-0.184	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.830	0.927	41.163	6.933	6.933	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.778	0.868	40.746	6.703	6.703	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.026	0.010	39.892	-0.184	-0.184	0.000	0.000	0.000	0.000
277	A	279	SER	0	0.028	0.002	36.899	-0.296	-0.296	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.034	-0.023	35.937	-0.266	-0.266	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.035	-0.011	36.268	-0.183	-0.183	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.817	0.889	31.555	9.798	9.798	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.021	-0.008	31.720	-0.292	-0.292	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.043	-0.031	31.324	-0.380	-0.380	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.013	-0.002	32.075	-0.176	-0.176	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.797	-0.855	25.227	-12.574	-12.574	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.012	-0.011	27.024	-0.367	-0.367	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.004	0.013	28.781	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.764	-0.886	23.896	-13.079	-13.079	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.004	0.012	22.874	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.820	0.890	26.180	9.757	9.757	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.953	-0.959	29.571	-9.855	-9.855	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.841	0.910	19.690	14.476	14.476	0.000	0.000	0.000	0.000
292	A	294	TYR	0	0.007	-0.001	26.757	-0.051	-0.051	0.000	0.000	0.000	0.000
293	A	295	ASN	0	-0.011	-0.007	27.867	0.166	0.166	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.007	0.020	28.256	0.232	0.232	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.030	-0.015	23.551	0.069	0.069	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.036	-0.040	27.796	0.191	0.191	0.000	0.000	0.000	0.000
297	A	299	SER	0	-0.074	-0.042	30.845	0.413	0.413	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.053	-0.037	29.943	0.495	0.495	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.014	0.015	28.781	-0.370	-0.370	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.044	-0.033	28.223	-0.201	-0.201	0.000	0.000	0.000	0.000
301	A	303	GLN	0	0.075	0.047	25.100	0.013	0.013	0.000	0.000	0.000	0.000
302	A	304	ILE	0	-0.041	-0.014	23.763	-0.619	-0.619	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.765	-0.835	23.475	-12.247	-12.247	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.867	-0.929	23.827	-11.924	-11.924	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.022	-0.009	18.453	-0.636	-0.636	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.015	-0.001	19.149	-0.790	-0.790	0.000	0.000	0.000	0.000
307	A	309	GLN	0	-0.042	-0.028	20.017	-0.575	-0.575	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.023	0.018	18.085	-0.342	-0.342	0.000	0.000	0.000	0.000
309	A	311	GLY	0	-0.006	-0.006	15.377	-1.015	-1.015	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.028	0.000	15.614	-0.823	-0.823	0.000	0.000	0.000	0.000
311	A	313	GLN	0	-0.054	-0.023	17.886	-0.266	-0.266	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.802	0.897	12.093	21.710	21.710	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.015	0.016	13.631	-0.735	-0.735	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.843	0.877	14.745	12.974	12.974	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.837	0.926	12.618	20.525	20.525	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.800	-0.883	9.715	-24.079	-24.079	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.013	0.016	13.559	0.566	0.566	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.793	0.870	16.448	13.032	13.032	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.827	-0.893	14.330	-18.013	-18.013	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.009	0.015	13.539	0.246	0.246	0.000	0.000	0.000	0.000
321	A	323	LEU	0	0.001	0.007	16.290	0.674	0.674	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.808	-0.916	19.883	-11.790	-11.790	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.797	0.884	14.605	17.161	17.161	0.000	0.000	0.000	0.000
324	A	326	VAL	0	0.002	0.004	18.495	0.446	0.446	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.810	0.890	21.056	11.559	11.559	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.806	-0.874	23.291	-10.283	-10.283	0.000	0.000	0.000	0.000
327	A	329	ALA	0	0.009	0.009	21.983	0.411	0.411	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.061	-0.023	24.081	0.311	0.311	0.000	0.000	0.000	0.000
329	A	331	GLY	0	-0.037	-0.017	26.775	0.387	0.387	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.055	-0.022	27.712	0.344	0.344	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.838	0.892	26.263	9.717	9.717	0.000	0.000	0.000	0.000
332	A	334	PRO	0	-0.007	-0.009	28.736	0.324	0.324	0.000	0.000	0.000	0.000
333	A	335	LEU	0	0.023	0.012	31.929	0.064	0.064	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.925	0.972	32.355	8.545	8.545	0.000	0.000	0.000	0.000

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