FMO DATABASE

FMODB ID: 4L3NN

Calculation Name: 2JJM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JJM

Chain ID: A

ChEMBL ID:

UniProt ID: Q81ST7

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6192088.132918
FMO2-HF: Nuclear repulsion	6045603.295028
FMO2-HF: Total energy	-146484.83789
FMO2-MP2: Total energy	-146912.726517

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-204.517	-197.343	4.499	-4.47	-7.205	-0.031

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.941 / q_NPA : 0.981

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	4	LYS	1	0.829	0.910	3.852	32.254	34.354	-0.021	-1.122	-0.957	0.001
4	A	5	ILE	0	0.024	0.018	6.815	1.382	1.382	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.046	0.021	9.249	1.452	1.452	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.028	-0.002	11.189	0.340	0.340	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.001	-0.010	14.893	0.513	0.513	0.000	0.000	0.000	0.000
8	A	9	CYS	0	-0.017	-0.008	18.699	0.091	0.091	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.034	0.014	21.301	0.111	0.111	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.040	0.012	21.604	0.188	0.188	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.010	0.002	23.064	0.292	0.292	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.038	0.008	24.987	0.246	0.246	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.020	0.014	27.093	0.059	0.059	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.051	0.005	26.163	-0.113	-0.113	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.057	0.013	22.830	-0.263	-0.263	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.017	0.029	21.179	-0.647	-0.647	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.008	0.028	20.541	-0.589	-0.589	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.026	0.009	18.421	-0.485	-0.485	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.044	0.026	17.153	-0.780	-0.780	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.062	-0.065	15.738	-0.863	-0.863	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.789	-0.867	15.565	-15.466	-15.466	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.020	-0.014	12.330	-0.587	-0.587	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.017	0.008	11.367	-1.490	-1.490	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.801	0.884	10.704	13.903	13.903	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.042	-0.043	11.241	-1.007	-1.007	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.019	0.002	7.476	-1.166	-1.166	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.015	0.017	6.357	-2.728	-2.728	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.871	-0.908	7.093	-17.440	-17.440	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.783	0.878	6.147	24.578	24.578	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.027	-0.011	4.069	-2.506	-2.319	0.000	-0.036	-0.152	0.000
31	A	32	HIS	0	-0.095	-0.040	2.506	-11.963	-9.324	3.059	-2.319	-3.379	-0.020
32	A	33	GLU	-1	-0.841	-0.886	3.400	-21.042	-20.935	0.008	0.070	-0.185	0.000
33	A	34	ILE	0	-0.015	-0.003	6.174	-0.579	-0.579	0.000	0.000	0.000	0.000
34	A	35	HIS	0	0.011	-0.007	9.204	3.138	3.138	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.023	-0.003	12.471	0.080	0.080	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.000	0.009	15.541	0.690	0.690	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.023	-0.039	18.331	0.382	0.382	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.010	0.016	21.430	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.010	-0.004	24.336	0.321	0.321	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.028	-0.019	23.517	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.032	0.022	19.081	0.165	0.165	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.023	0.016	18.653	0.480	0.480	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.812	0.889	19.669	10.676	10.676	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.042	0.025	19.197	0.341	0.341	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.026	-0.020	20.894	-0.311	-0.311	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.888	0.947	15.984	14.463	14.463	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.015	0.001	16.953	0.059	0.059	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.048	-0.045	11.724	0.480	0.480	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.000	-0.014	11.693	0.054	0.054	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.051	-0.027	6.452	1.791	1.791	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.007	0.016	8.961	-1.302	-1.302	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.027	0.002	10.330	1.820	1.820	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.015	-0.026	14.196	-0.278	-0.278	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.030	-0.025	14.388	1.352	1.352	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.939	-0.979	19.296	-10.959	-10.959	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.034	-0.021	22.735	0.078	0.078	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.041	0.036	25.236	0.311	0.311	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.008	-0.016	28.508	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.006	-0.006	31.677	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.053	-0.030	35.305	0.104	0.104	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.060	0.034	35.992	0.146	0.146	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.044	-0.005	39.860	0.051	0.051	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.056	-0.014	42.847	0.159	0.159	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.046	-0.025	36.728	0.022	0.022	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.016	0.013	41.540	0.110	0.110	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.039	0.025	37.733	0.100	0.100	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.002	0.003	34.537	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.005	0.001	32.986	-0.165	-0.165	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.035	0.017	25.361	-0.291	-0.291	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.847	-0.929	28.449	-10.458	-10.458	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.031	-0.003	27.683	-0.406	-0.406	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.011	0.006	27.940	-0.339	-0.339	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.006	-0.005	21.903	-0.369	-0.369	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.009	0.003	23.265	-0.618	-0.618	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.006	-0.005	23.537	-0.431	-0.431	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.813	0.907	21.013	12.571	12.571	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.010	0.012	19.213	-0.582	-0.582	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.037	0.020	18.731	-0.900	-0.900	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.848	-0.912	19.620	-13.851	-13.851	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.016	-0.031	15.132	-0.466	-0.466	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.021	0.019	15.004	-1.090	-1.090	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.014	-0.014	14.653	-0.891	-0.891	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.745	0.879	16.441	15.619	15.619	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.830	-0.908	11.833	-18.808	-18.808	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.088	-0.047	10.957	-2.533	-2.533	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.005	0.010	10.170	-2.369	-2.369	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.843	-0.907	6.501	-44.634	-44.634	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.021	-0.023	7.866	1.913	1.913	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.002	0.005	11.088	0.568	0.568	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.033	-0.013	13.363	-0.501	-0.501	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.011	-0.016	15.281	0.703	0.703	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.045	0.003	16.073	0.926	0.926	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.027	0.026	20.963	0.474	0.474	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.034	0.001	24.090	-0.289	-0.289	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.004	0.035	26.071	-0.160	-0.160	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.038	-0.016	27.140	0.039	0.039	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.001	-0.036	22.258	-0.458	-0.458	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.097	0.074	22.865	-0.513	-0.513	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.004	-0.004	23.667	-0.306	-0.306	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.088	-0.031	24.157	0.075	0.075	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.086	0.026	19.680	-0.201	-0.201	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.008	0.009	21.136	-0.154	-0.154	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.013	-0.012	23.170	-0.086	-0.086	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.035	0.014	20.814	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.876	0.943	18.034	16.328	16.328	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.057	-0.048	20.374	-0.572	-0.572	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.071	-0.029	23.522	0.339	0.339	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.063	-0.017	16.953	0.127	0.127	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.025	-0.021	19.296	-0.771	-0.771	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.854	-0.910	18.896	-15.123	-15.123	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.864	0.949	13.382	20.141	20.141	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.019	-0.007	13.127	-0.923	-0.923	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.846	0.940	11.734	22.837	22.837	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.003	-0.002	13.812	-0.519	-0.519	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.003	-0.002	13.106	0.195	0.195	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.003	-0.021	16.337	0.248	0.248	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.034	-0.003	18.577	-0.392	-0.392	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.023	-0.008	20.671	0.446	0.446	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.017	-0.040	21.082	0.246	0.246	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.064	0.025	26.141	0.245	0.245	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.017	-0.008	29.759	0.191	0.191	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.850	-0.922	27.014	-11.127	-11.127	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.037	0.021	28.365	0.131	0.131	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.003	-0.003	31.677	0.396	0.396	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.062	-0.041	34.298	0.252	0.252	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.012	0.006	31.528	0.200	0.200	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.045	0.029	33.932	0.136	0.136	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.080	-0.046	35.056	0.216	0.216	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.797	-0.881	38.037	-7.823	-7.823	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.002	-0.011	38.351	-0.209	-0.209	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.136	-0.082	39.591	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.014	-0.005	34.596	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.017	0.002	34.203	-0.379	-0.379	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.032	-0.003	33.618	-0.291	-0.291	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.005	0.011	31.302	-0.298	-0.298	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.043	0.022	29.345	-0.457	-0.457	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.801	0.912	28.746	9.059	9.059	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.004	0.010	28.344	-0.431	-0.431	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.018	0.004	26.032	-0.432	-0.432	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.000	-0.003	24.273	-0.686	-0.686	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.835	-0.936	23.730	-11.290	-11.290	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.063	-0.019	23.800	-0.565	-0.565	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.034	0.015	19.772	-0.686	-0.686	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.791	-0.887	15.968	-18.717	-18.717	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.013	0.011	14.770	0.206	0.206	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.001	0.003	17.711	0.143	0.143	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.001	0.011	17.892	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.048	0.027	21.091	0.393	0.393	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.014	0.009	22.538	-0.332	-0.332	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.030	-0.037	24.194	0.125	0.125	0.000	0.000	0.000	0.000
151	A	152	HIS	0	0.014	0.007	26.658	-0.336	-0.336	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.025	0.016	29.124	0.286	0.286	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.014	0.014	26.539	0.204	0.204	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.002	0.015	25.259	0.184	0.184	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.059	-0.039	29.122	0.301	0.301	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.857	-0.932	32.797	-8.679	-8.679	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.069	-0.055	28.450	0.069	0.069	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.005	-0.011	28.255	0.364	0.364	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.984	-0.970	32.826	-8.037	-8.037	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.024	-0.020	35.276	0.253	0.253	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.020	-0.007	30.855	0.125	0.125	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.881	0.964	33.567	8.401	8.401	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.003	-0.003	28.375	0.087	0.087	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.079	-0.043	29.610	0.190	0.190	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.829	0.902	20.012	14.989	14.989	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.918	-0.946	22.777	-12.685	-12.685	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.060	-0.036	22.738	-0.526	-0.526	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.021	0.012	16.846	0.159	0.159	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.024	-0.022	21.896	0.232	0.232	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.051	-0.017	16.984	-0.433	-0.433	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.032	-0.015	20.375	0.204	0.204	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.047	-0.027	20.200	-0.180	-0.180	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.036	0.014	15.671	0.183	0.183	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.017	0.006	20.736	0.234	0.234	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.784	-0.892	19.079	-13.970	-13.970	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.716	-0.864	20.697	-12.094	-12.094	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.830	0.932	20.248	12.050	12.050	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.067	-0.044	22.021	0.283	0.283	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.075	-0.069	24.521	0.413	0.413	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.007	-0.007	26.296	-0.114	-0.114	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.839	0.894	29.033	8.627	8.627	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.760	0.856	29.103	9.308	9.308	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.835	-0.926	33.725	-7.448	-7.448	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.009	0.012	35.090	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.047	0.009	38.402	0.187	0.187	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.038	-0.034	40.403	0.173	0.173	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.025	0.017	37.337	0.094	0.094	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.959	0.988	41.345	6.691	6.691	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.885	0.935	43.781	6.056	6.056	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.973	-0.977	41.421	-6.785	-6.785	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.021	-0.013	38.828	0.021	0.021	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.043	-0.015	45.245	0.072	0.072	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.033	-0.022	45.150	0.112	0.112	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.048	-0.040	47.961	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.851	-0.941	49.032	-5.932	-5.932	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.079	-0.019	50.677	0.112	0.112	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.820	-0.891	48.695	-6.235	-6.235	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.843	0.940	45.283	6.345	6.345	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.018	-0.011	41.737	0.083	0.083	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.032	0.025	42.328	-0.145	-0.145	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.002	0.020	36.385	0.063	0.063	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.023	-0.015	38.422	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.040	0.024	32.813	0.066	0.066	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.052	-0.032	35.480	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.004	-0.017	34.338	0.178	0.178	0.000	0.000	0.000	0.000
206	A	207	PHE	0	0.060	0.033	36.946	0.102	0.102	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.987	0.998	37.177	8.136	8.136	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.977	0.976	40.924	6.545	6.545	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.013	0.012	38.259	0.061	0.061	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.873	0.941	33.913	8.678	8.678	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.749	0.857	40.027	6.777	6.777	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.053	0.031	41.474	0.060	0.060	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.061	0.006	43.982	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.786	-0.874	45.458	-6.469	-6.469	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.022	0.011	41.994	0.049	0.049	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.010	0.016	45.278	0.060	0.060	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.020	-0.017	48.341	0.140	0.140	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.029	0.009	47.205	0.114	0.114	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.015	0.011	47.409	0.058	0.058	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.012	-0.004	49.315	0.089	0.089	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.870	0.947	52.245	5.943	5.943	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.008	0.008	48.055	0.066	0.066	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.045	-0.016	51.384	0.021	0.021	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.092	-0.044	52.937	0.100	0.100	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.866	-0.930	54.692	-5.467	-5.467	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.037	-0.019	50.042	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.855	-0.891	52.791	-5.761	-5.761	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.048	0.008	47.615	-0.084	-0.084	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.860	0.922	46.960	5.977	5.977	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.001	0.008	43.739	-0.124	-0.124	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.018	-0.008	39.800	0.057	0.057	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.018	-0.009	41.065	-0.154	-0.154	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.030	0.016	35.289	0.041	0.041	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.001	-0.029	36.871	-0.120	-0.120	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.921	-0.981	37.763	-6.997	-6.997	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.023	-0.008	38.554	-0.248	-0.248	0.000	0.000	0.000	0.000
237	A	238	PRO	0	-0.023	-0.026	40.556	0.147	0.147	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.901	-0.944	43.630	-6.385	-6.385	0.000	0.000	0.000	0.000
239	A	240	PHE	0	0.043	0.029	43.118	0.112	0.112	0.000	0.000	0.000	0.000
240	A	241	CYS	0	0.028	0.005	45.580	0.084	0.084	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.004	-0.005	48.889	0.147	0.147	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.011	0.011	45.431	0.110	0.110	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.006	0.009	48.613	0.076	0.076	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.038	-0.030	50.090	0.175	0.175	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.018	-0.007	50.026	0.097	0.097	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.040	0.004	49.032	0.080	0.080	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.800	0.893	52.339	5.540	5.540	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.105	-0.043	55.291	0.083	0.083	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.019	-0.010	53.452	0.036	0.036	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.075	-0.034	56.808	0.007	0.007	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.065	0.038	51.598	0.011	0.011	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.810	-0.875	52.568	-5.622	-5.622	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.927	-0.944	52.144	-5.612	-5.612	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.759	0.849	50.902	5.699	5.699	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.025	0.014	46.423	-0.115	-0.115	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.031	-0.011	44.495	0.055	0.055	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.031	0.016	43.617	-0.152	-0.152	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.005	0.003	38.696	0.044	0.044	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.013	0.026	39.936	-0.090	-0.090	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.844	0.928	31.451	8.806	8.806	0.000	0.000	0.000	0.000
261	A	262	GLN	0	0.007	0.005	34.429	-0.153	-0.153	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.796	-0.897	28.463	-9.811	-9.811	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.008	0.001	27.859	-0.302	-0.302	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.030	-0.001	30.034	0.251	0.251	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.036	0.024	28.339	0.146	0.146	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.797	-0.872	30.461	-8.741	-8.741	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.009	-0.010	33.479	0.189	0.189	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.008	0.005	31.076	0.172	0.172	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.025	0.014	33.115	0.119	0.119	0.000	0.000	0.000	0.000
270	A	271	MET	0	-0.106	-0.026	34.839	0.143	0.143	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.028	-0.037	37.517	0.243	0.243	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.823	-0.903	39.014	-7.013	-7.013	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.005	-0.005	39.941	-0.062	-0.062	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.019	0.002	34.766	0.032	0.032	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.017	0.013	38.364	0.058	0.058	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.018	-0.001	34.271	-0.089	-0.089	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.015	0.010	38.448	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.020	0.025	37.509	0.085	0.085	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.881	-0.936	39.942	-7.112	-7.112	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.915	0.931	36.480	8.237	8.237	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.893	-0.934	31.562	-9.475	-9.475	0.000	0.000	0.000	0.000
282	A	283	SER	0	-0.013	-0.024	29.499	0.015	0.015	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.035	-0.069	25.001	-0.309	-0.309	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.152	0.167	28.340	0.068	0.068	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.028	-0.023	23.355	0.253	0.253	0.000	0.000	0.000	0.000
286	A	287	VAL	0	0.065	0.085	27.750	0.160	0.160	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.059	-0.030	30.455	0.099	0.099	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.065	0.022	24.278	0.036	0.036	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.865	-0.900	26.768	-10.146	-10.146	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.036	0.000	28.378	0.084	0.084	0.000	0.000	0.000	0.000
291	A	292	MET	0	0.019	0.035	30.233	0.051	0.051	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.025	-0.001	26.818	0.069	0.069	0.000	0.000	0.000	0.000
293	A	294	CYS	0	-0.162	-0.079	28.797	-0.086	-0.086	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.056	-0.042	31.394	0.244	0.244	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.046	0.000	33.723	0.275	0.275	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.046	0.034	35.090	-0.195	-0.195	0.000	0.000	0.000	0.000
297	A	298	CYS	0	-0.051	-0.021	34.906	0.050	0.050	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.038	0.014	37.496	0.038	0.038	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.015	0.000	37.685	0.040	0.040	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.010	-0.009	38.756	0.020	0.020	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.831	0.912	38.499	7.077	7.077	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.035	-0.028	37.323	0.095	0.095	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.003	-0.021	35.450	-0.174	-0.174	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.073	0.029	31.444	-0.145	-0.145	0.000	0.000	0.000	0.000
305	A	306	ILE	0	0.008	0.033	31.307	-0.213	-0.213	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.027	-0.030	33.371	-0.099	-0.099	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.781	-0.858	28.996	-10.744	-10.744	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.028	-0.017	28.516	-0.294	-0.294	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.021	0.003	30.784	0.041	0.041	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.021	-0.002	32.142	0.189	0.189	0.000	0.000	0.000	0.000
311	A	312	HIS	0	0.011	-0.014	36.148	0.174	0.174	0.000	0.000	0.000	0.000
312	A	313	GLY	0	-0.060	-0.036	39.637	0.044	0.044	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.798	-0.860	35.701	-8.447	-8.447	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.013	-0.018	33.143	0.052	0.052	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.067	0.008	35.979	-0.103	-0.103	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.006	0.007	38.248	0.092	0.092	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.009	-0.004	36.962	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	319	CYS	0	0.000	-0.010	41.036	0.157	0.157	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.788	-0.883	43.269	-7.172	-7.172	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.010	0.001	42.675	0.022	0.022	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.008	-0.005	45.261	0.110	0.110	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.865	-0.905	47.713	-6.054	-6.054	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.025	-0.041	48.777	0.014	0.014	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.009	-0.015	49.803	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.060	0.048	49.840	0.011	0.011	0.000	0.000	0.000	0.000
326	A	327	VAL	0	-0.045	-0.030	44.880	-0.075	-0.075	0.000	0.000	0.000	0.000
327	A	328	ALA	0	-0.009	-0.009	47.282	-0.057	-0.057	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.875	-0.938	49.605	-5.865	-5.865	0.000	0.000	0.000	0.000
329	A	330	GLN	0	-0.022	-0.015	44.858	0.060	0.060	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.012	-0.012	45.807	-0.077	-0.077	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.024	-0.013	46.893	-0.029	-0.029	0.000	0.000	0.000	0.000
332	A	333	GLN	0	-0.036	-0.018	46.728	0.032	0.032	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.023	-0.006	41.860	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.029	-0.019	44.927	-0.063	-0.063	0.000	0.000	0.000	0.000
335	A	336	LYS	1	0.779	0.892	47.351	5.760	5.760	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.834	-0.900	48.170	-6.365	-6.365	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.934	-0.977	45.581	-6.604	-6.604	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.924	-0.964	45.159	-6.743	-6.743	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.037	-0.013	43.449	-0.229	-0.229	0.000	0.000	0.000	0.000
340	A	341	HIS	0	-0.003	0.001	40.999	-0.189	-0.189	0.000	0.000	0.000	0.000
341	A	342	ARG	1	0.881	0.936	40.650	6.954	6.954	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.030	-0.023	39.177	-0.327	-0.327	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.013	0.041	37.999	-0.248	-0.248	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.018	0.011	36.438	-0.253	-0.253	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.793	-0.879	33.555	-8.927	-8.927	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.824	0.864	32.633	8.588	8.588	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.002	-0.016	32.627	-0.333	-0.333	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.817	0.917	28.565	9.283	9.283	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.886	-0.927	28.725	-9.485	-9.485	0.000	0.000	0.000	0.000
350	A	351	SER	0	0.022	-0.005	27.964	-0.347	-0.347	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.036	-0.018	25.500	-0.382	-0.382	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.025	-0.013	22.342	-0.630	-0.630	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.959	-0.978	23.204	-12.265	-12.265	0.000	0.000	0.000	0.000
354	A	355	GLN	0	-0.030	0.003	23.580	-0.319	-0.319	0.000	0.000	0.000	0.000
355	A	356	PHE	0	-0.006	-0.016	22.058	-0.356	-0.356	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.832	0.940	17.729	13.791	13.791	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.010	-0.015	16.552	-0.429	-0.429	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.927	-0.989	14.266	-18.076	-18.076	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.961	0.980	14.094	12.550	12.550	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.005	0.001	15.317	-1.054	-1.054	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.023	-0.011	10.428	-0.967	-0.967	0.000	0.000	0.000	0.000
362	A	363	SER	0	0.030	0.005	10.891	-2.325	-2.325	0.000	0.000	0.000	0.000
363	A	364	GLN	0	-0.020	0.013	11.818	-0.845	-0.845	0.000	0.000	0.000	0.000
364	A	365	TYR	0	0.002	-0.021	12.143	-0.363	-0.363	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.835	-0.892	5.663	-36.214	-36.214	0.000	0.000	0.000	0.000
366	A	367	THR	0	-0.022	-0.023	8.486	-3.057	-3.057	0.000	0.000	0.000	0.000
367	A	368	ILE	0	-0.009	0.007	10.451	-0.643	-0.643	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.035	-0.046	7.775	0.388	0.388	0.000	0.000	0.000	0.000
369	A	370	TYR	0	0.000	-0.019	2.284	-12.039	-9.898	1.453	-1.063	-2.532	-0.012
370	A	371	ASP	-1	-0.896	-0.937	7.250	-26.526	-26.526	0.000	0.000	0.000	0.000
371	A	372	VAL	0	-0.142	-0.048	10.652	1.418	1.418	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.042	-0.027	6.149	1.371	1.371	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)