FMO DATABASE

FMODB ID: N2NRQ

Calculation Name: 3F4L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3F4L

Chain ID: A

ChEMBL ID:

UniProt ID: P46853

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5467703.025374
FMO2-HF: Nuclear repulsion	5333483.783906
FMO2-HF: Total energy	-134219.241468
FMO2-MP2: Total energy	-134616.262045

3D Structure Molmil

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:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-9.907	-4.079	8.645	-5.054	-9.421	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.010

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	ASN	0	0.072	0.033	3.123	-3.386	-0.692	0.234	-1.146	-1.782	-0.001
4	A	5	CYS	0	-0.057	-0.027	4.486	0.428	0.491	-0.001	-0.007	-0.056	0.000
5	A	6	ALA	0	0.021	0.001	7.722	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.016	0.011	10.360	0.071	0.071	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.020	0.026	14.181	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.021	-0.005	17.682	0.027	0.027	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.002	-0.015	16.638	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.061	0.032	19.672	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.982	0.967	20.823	0.053	0.053	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.014	0.001	20.873	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.044	0.015	15.485	0.016	0.016	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.024	0.005	16.307	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.910	0.983	18.216	0.028	0.028	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.009	-0.022	18.313	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.020	0.054	13.577	0.023	0.023	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.027	0.012	11.559	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.017	0.009	12.344	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.017	-0.021	12.823	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.004	0.000	7.270	0.027	0.027	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.063	-0.038	7.744	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.046	-0.029	9.662	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.918	0.981	7.083	-0.321	-0.321	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.968	0.984	4.910	0.490	0.490	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.895	-0.930	3.850	-0.725	-0.235	0.010	-0.148	-0.352	-0.001
27	A	28	SER	0	-0.054	-0.017	2.935	-1.022	0.533	0.180	-0.631	-1.104	-0.004
28	A	29	TRP	0	-0.051	-0.043	2.270	-1.158	-0.846	5.993	-2.986	-3.319	-0.025
29	A	30	HIS	0	0.033	0.027	2.337	0.365	-0.019	2.181	0.344	-2.141	-0.002
30	A	31	VAL	0	-0.035	-0.026	3.976	-0.149	-0.126	0.008	0.043	-0.074	0.000
31	A	32	ALA	0	0.009	0.015	7.024	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	HIS	1	0.817	0.875	8.415	0.593	0.593	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.002	0.013	11.948	0.016	0.016	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.012	0.018	14.658	0.017	0.017	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.763	0.859	17.838	0.191	0.191	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.961	0.977	21.212	0.079	0.079	0.000	0.000	0.000	0.000
37	A	38	HIS	0	0.039	0.026	24.755	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.022	0.006	23.383	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.852	0.936	22.372	0.125	0.125	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.052	0.013	23.252	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.927	-0.969	20.954	-0.101	-0.101	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.794	-0.890	18.910	-0.178	-0.178	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.012	-0.005	18.923	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.026	0.010	18.736	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.076	0.021	17.800	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.019	-0.003	14.737	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.022	-0.029	13.232	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.022	-0.004	14.110	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.011	0.006	7.781	0.030	0.030	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.037	-0.014	10.407	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.024	0.034	11.982	0.022	0.022	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.022	-0.006	14.192	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.014	0.011	16.321	0.020	0.020	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.034	-0.036	18.980	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.839	-0.915	20.582	-0.157	-0.157	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.059	-0.042	17.988	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.860	-0.930	18.277	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.911	-0.961	17.053	-0.259	-0.259	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.092	-0.039	12.984	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.050	-0.042	13.957	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.021	0.011	16.274	0.021	0.021	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.825	-0.874	10.838	-0.702	-0.702	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.011	-0.021	11.763	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.888	-0.936	6.649	-0.912	-0.912	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.076	-0.018	7.164	-0.275	-0.275	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.974	0.980	7.806	0.161	0.161	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.013	-0.006	9.053	0.169	0.169	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.011	0.012	10.481	-0.102	-0.102	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.009	-0.008	12.094	0.060	0.060	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.004	-0.002	14.876	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.037	-0.017	17.361	0.021	0.021	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.055	-0.036	20.051	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.035	0.025	23.097	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.090	0.034	26.463	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.860	-0.940	27.632	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.092	-0.028	25.646	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.807	0.892	23.602	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.029	0.016	23.671	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.875	-0.935	25.057	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.030	-0.032	20.699	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.003	0.008	20.201	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.950	0.985	20.869	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.986	0.993	21.955	0.090	0.090	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.001	0.001	16.848	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.009	-0.012	17.999	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.982	-1.008	19.721	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.015	0.007	17.782	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.026	-0.018	17.210	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.810	0.912	12.070	0.313	0.313	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.028	0.017	11.996	0.065	0.065	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.018	-0.017	14.075	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.007	0.011	13.456	0.040	0.040	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.022	-0.021	16.369	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.809	-0.907	18.904	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.889	0.978	21.064	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.030	0.005	24.706	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.038	0.015	21.610	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.008	-0.027	25.244	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.013	-0.001	28.100	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.061	0.038	31.568	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.041	0.038	31.522	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.000	-0.006	32.111	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.082	0.031	29.559	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.022	0.021	27.680	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.908	0.942	27.682	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.915	-0.958	29.124	0.015	0.015	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.009	-0.002	23.418	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.032	0.014	22.885	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.062	-0.053	25.137	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.034	0.029	23.489	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.017	0.018	20.776	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.925	0.985	21.830	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.104	-0.055	23.879	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.920	0.968	20.585	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.014	0.014	19.879	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.066	-0.014	15.749	0.030	0.030	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.013	0.002	15.357	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.012	0.001	16.956	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.006	-0.012	16.789	0.016	0.016	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.008	0.017	19.159	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.012	-0.019	15.637	0.026	0.026	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.018	0.003	19.319	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.041	0.015	18.751	0.013	0.013	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.889	0.932	20.186	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.783	0.882	21.450	-0.151	-0.151	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.038	-0.034	17.650	0.016	0.016	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.750	-0.836	21.679	0.069	0.069	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.067	0.003	24.678	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	CYS	0	-0.083	-0.002	26.254	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.033	0.010	25.401	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.012	0.004	22.250	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.006	0.001	26.844	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.024	0.016	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.882	0.952	25.140	-0.168	-0.168	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.957	0.977	28.820	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.011	-0.011	30.316	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.001	0.001	32.823	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.913	-0.968	28.303	0.154	0.154	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.095	-0.040	32.627	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.017	0.009	34.629	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.834	0.888	36.422	-0.089	-0.089	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.026	0.019	37.717	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.009	0.002	40.672	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.934	-0.975	40.672	0.063	0.063	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.002	-0.003	37.313	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.033	0.007	40.680	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.915	-0.955	41.654	0.043	0.043	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.003	0.006	35.227	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.843	-0.889	38.462	0.038	0.038	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.041	-0.029	33.226	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	HIS	1	0.802	0.893	36.086	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.035	-0.027	29.267	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.787	-0.900	34.790	0.027	0.027	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.015	0.009	32.032	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.020	0.014	38.286	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.888	0.939	33.095	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.056	0.015	41.215	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.019	0.027	43.625	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.019	-0.010	42.077	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.912	-0.959	42.164	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.016	0.009	42.929	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.869	0.917	38.293	0.010	0.010	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.001	0.008	41.319	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.016	0.014	39.828	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.030	-0.020	38.565	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.053	0.018	38.957	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.009	-0.007	34.025	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.904	-0.933	33.995	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.008	0.008	35.817	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.040	-0.027	35.083	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.011	0.008	34.581	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.046	0.014	32.419	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.025	-0.007	30.932	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.065	-0.058	29.882	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.048	0.027	31.006	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.010	0.013	27.523	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.004	-0.019	24.862	0.009	0.009	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.012	0.004	28.084	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.041	0.017	30.991	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.795	-0.869	25.276	0.119	0.119	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.040	-0.025	26.669	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.025	0.026	28.537	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.015	-0.002	29.007	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.106	-0.053	25.748	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.070	-0.027	27.749	0.010	0.010	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.014	-0.001	30.341	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.011	0.015	31.377	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.841	0.915	32.389	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.014	0.021	34.889	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.827	-0.918	38.147	0.058	0.058	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.005	-0.023	41.637	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.006	-0.002	39.008	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.005	0.014	42.057	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.032	-0.037	39.266	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.833	-0.917	43.331	0.021	0.021	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.027	-0.007	40.737	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.887	0.927	43.591	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.020	0.019	43.649	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.066	-0.049	45.039	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.838	0.922	39.132	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.013	0.003	45.228	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.895	0.935	46.131	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.005	0.014	47.099	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.036	-0.020	41.961	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.043	0.040	39.435	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.825	-0.916	39.226	0.016	0.016	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.788	-0.881	39.387	0.010	0.010	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.042	-0.054	40.352	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	PHE	0	-0.007	0.000	34.903	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.789	-0.889	40.423	0.034	0.034	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.034	-0.004	38.038	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.032	-0.037	39.694	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.003	-0.008	35.246	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.002	-0.008	39.550	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.008	-0.022	34.253	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.029	0.022	40.491	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.948	-0.977	43.754	0.048	0.048	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.078	-0.010	37.698	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.903	0.967	41.676	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.009	0.001	36.723	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.009	-0.010	38.862	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.014	-0.001	34.561	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.856	0.930	37.316	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.039	-0.003	35.064	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.087	0.037	38.262	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	HIS	0	-0.065	-0.035	37.232	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.035	-0.036	40.686	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.042	0.026	41.418	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.903	0.962	42.412	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.003	-0.007	43.945	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.911	-0.954	38.778	0.026	0.026	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.000	0.006	40.420	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.012	-0.008	39.288	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.837	0.918	31.192	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.036	-0.045	30.621	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.013	0.016	36.167	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.011	-0.002	35.829	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	HIS	0	0.066	0.061	39.183	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.053	0.021	42.149	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.871	0.934	42.913	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.940	0.972	43.583	-0.064	-0.064	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.046	0.027	43.871	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.022	-0.029	42.034	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.002	-0.001	33.714	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.018	-0.004	39.109	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.926	0.984	31.796	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.081	0.046	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.040	0.021	34.276	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.019	-0.033	29.012	0.006	0.006	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.751	-0.858	24.531	0.077	0.077	0.000	0.000	0.000	0.000
251	A	252	GLN	0	0.024	0.006	26.902	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.065	0.047	19.852	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.962	-0.984	23.400	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.007	-0.007	24.909	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.034	0.035	23.733	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.005	0.009	19.248	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.814	0.897	23.084	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.031	0.002	26.321	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.070	-0.037	23.583	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.042	0.048	22.638	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.019	-0.019	17.478	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.000	-0.014	15.507	0.009	0.009	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.004	0.008	16.779	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.902	-0.944	17.913	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.015	-0.013	20.833	0.012	0.012	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.024	0.000	24.219	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.041	-0.016	19.791	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.052	-0.048	23.163	0.010	0.010	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.006	0.012	25.016	0.008	0.008	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.843	-0.898	27.989	0.052	0.052	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.923	-0.951	30.343	0.039	0.039	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.153	-0.105	32.575	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.039	-0.006	33.851	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.066	-0.031	34.773	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	VAL	0	-0.017	-0.003	35.790	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.021	-0.019	37.281	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.931	-0.979	40.367	0.041	0.041	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.003	-0.004	40.946	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.014	0.013	44.672	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.012	0.004	45.403	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.892	-0.951	44.910	0.065	0.065	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.967	-0.985	47.697	0.055	0.055	0.000	0.000	0.000	0.000
283	A	284	GLY	0	-0.045	-0.019	49.860	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.049	-0.025	49.634	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.017	-0.006	47.943	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.025	-0.016	43.146	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.934	0.966	43.794	-0.044	-0.044	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.852	-0.916	37.142	0.079	0.079	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.921	-0.947	38.347	0.047	0.047	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.065	-0.028	32.054	0.004	0.004	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.984	0.992	28.901	-0.091	-0.091	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.003	0.002	29.101	0.008	0.008	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.933	-0.961	25.327	0.137	0.137	0.000	0.000	0.000	0.000
294	A	295	MET	0	-0.005	-0.012	19.155	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.000	-0.004	22.057	0.017	0.017	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.846	-0.951	15.629	0.197	0.197	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.081	-0.067	17.407	0.023	0.023	0.000	0.000	0.000	0.000
298	A	299	GLY	0	-0.017	-0.006	13.427	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.960	0.989	12.497	-0.175	-0.175	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.041	-0.005	14.122	0.046	0.046	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.014	-0.058	9.180	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.827	-0.916	9.377	0.754	0.754	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.019	-0.012	10.525	0.142	0.142	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.018	-0.016	10.532	0.040	0.040	0.000	0.000	0.000	0.000
305	A	306	TYR	0	0.012	0.022	3.299	-4.108	-3.033	0.040	-0.523	-0.593	0.004
306	A	307	GLN	0	0.020	0.009	8.191	0.129	0.129	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.040	-0.020	10.958	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.072	-0.039	8.950	-0.107	-0.107	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.075	-0.038	6.901	0.232	0.232	0.000	0.000	0.000	0.000
310	A	311	HIS	0	-0.038	-0.032	9.212	-0.236	-0.236	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.012	0.026	12.363	-0.125	-0.125	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.020	0.003	14.339	-0.084	-0.084	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.014	0.002	16.125	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	315	ASN	0	0.013	-0.008	16.670	0.056	0.056	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.014	-0.015	16.816	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.043	-0.001	18.657	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.981	0.984	21.467	-0.141	-0.141	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.839	-0.932	24.054	0.091	0.091	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.001	-0.021	25.606	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.815	-0.905	25.042	0.141	0.141	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.007	0.012	23.994	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.036	-0.030	27.258	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	324	THR	0	0.021	0.008	30.454	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.023	-0.007	28.776	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.012	-0.008	28.520	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.935	-0.959	32.292	0.045	0.045	0.000	0.000	0.000	0.000
327	A	328	ILE	0	-0.002	0.005	34.530	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	329	LEU	0	0.000	0.003	31.644	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.874	-0.947	35.322	0.024	0.024	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.810	0.888	37.834	-0.037	-0.037	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.016	0.009	39.677	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.078	-0.050	38.176	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.875	-0.906	42.802	0.026	0.026	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.025	-0.021	44.705	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.016	-0.010	46.795	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.046	0.059	45.998	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	PRO	0	-0.051	-0.039	47.687	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.005	-0.003	46.214	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.009	-0.010	45.988	0.002	0.002	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.000	0.025	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.057	0.031	44.136	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.039	-0.028	37.123	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.010	0.010	41.207	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.943	0.961	36.225	-0.049	-0.049	0.000	0.000	0.000	0.000

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