FMO DATABASE

FMODB ID: 7655K

Calculation Name: 3L7N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DTU5

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3064028.918938
FMO2-HF: Nuclear repulsion	2970469.642881
FMO2-HF: Total energy	-93559.276057
FMO2-MP2: Total energy	-93828.208816

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:1:MET)

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

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.
-10.95	-2.719	3.128	-5.045	-6.316	-0.029

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.013

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	3	ILE	0	0.029	0.011	3.884	-1.002	0.804	-0.012	-0.856	-0.938	0.004
4	A	4	HIS	0	-0.002	0.003	5.891	0.712	0.712	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.030	0.006	9.515	0.057	0.057	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.018	-0.012	12.390	0.078	0.078	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.004	-0.007	15.453	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	HIS	1	0.785	0.842	18.370	0.324	0.324	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.762	-0.876	21.958	-0.150	-0.150	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.091	-0.049	22.378	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.057	0.025	23.442	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.862	-0.923	21.180	-0.215	-0.215	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.003	-0.001	18.978	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.001	-0.024	13.723	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.046	0.026	15.099	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.024	0.009	15.465	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.060	0.026	11.119	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.028	-0.010	10.554	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.006	-0.001	11.675	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.009	-0.026	5.663	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.005	-0.006	7.488	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.003	0.003	7.619	0.192	0.192	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.060	-0.031	10.164	0.161	0.161	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.752	0.843	6.453	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.041	-0.007	5.529	0.229	0.229	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.011	0.005	2.588	-2.743	-0.112	2.382	-2.118	-2.896	-0.019
27	A	27	ASP	-1	-0.901	-0.948	3.786	-1.343	-0.669	0.001	-0.253	-0.423	0.001
28	A	28	VAL	0	-0.021	-0.013	5.777	-0.985	-1.064	-0.001	-0.007	0.087	0.000
29	A	29	SER	0	-0.012	0.008	8.579	0.368	0.368	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.013	-0.026	11.204	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.032	-0.019	14.100	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.845	0.920	17.224	0.317	0.317	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.021	0.013	19.993	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.074	0.040	20.993	0.025	0.025	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.795	0.897	22.767	0.216	0.216	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.011	-0.005	25.555	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.767	-0.852	19.865	-0.286	-0.286	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.850	0.909	21.284	0.199	0.199	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.078	0.041	17.570	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.006	0.026	13.352	0.058	0.058	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.943	0.961	16.046	0.295	0.295	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.872	-0.927	15.280	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.016	0.002	11.524	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.859	-0.919	9.855	-0.686	-0.686	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.909	-0.940	9.336	-0.592	-0.592	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.060	-0.030	6.388	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.801	-0.886	2.453	-7.097	-4.199	0.760	-1.792	-1.866	-0.015
48	A	48	MET	0	-0.043	-0.011	4.443	0.517	0.735	-0.001	-0.015	-0.202	0.000
49	A	49	LEU	0	-0.035	-0.010	5.931	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.014	0.003	7.987	0.133	0.133	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.035	-0.013	11.382	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.029	0.030	14.087	0.042	0.042	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.096	0.042	17.575	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.030	-0.023	21.334	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.007	0.018	24.258	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.036	-0.016	25.396	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.130	0.064	27.105	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.008	-0.007	25.210	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.029	-0.012	26.859	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.026	-0.005	29.246	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.035	-0.023	30.129	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.864	0.913	27.796	0.168	0.168	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.884	0.933	32.306	0.093	0.093	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.804	-0.867	32.872	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.080	0.034	29.053	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.039	-0.025	29.921	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.092	-0.049	25.643	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.040	-0.025	23.445	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.828	-0.928	24.306	-0.176	-0.176	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.113	0.069	23.645	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.027	0.021	23.759	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.031	-0.018	22.061	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.783	-0.884	19.232	-0.348	-0.348	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.001	0.011	18.908	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.900	0.938	20.047	0.171	0.171	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.011	0.009	13.994	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.043	0.016	15.346	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.047	-0.029	15.969	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.764	0.857	16.098	0.337	0.337	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.048	0.019	11.747	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.069	0.033	12.846	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.793	0.897	14.873	0.297	0.297	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.051	-0.036	12.765	0.038	0.038	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.965	-0.968	11.618	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.831	0.929	8.060	0.918	0.918	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.034	0.031	5.150	0.146	0.146	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.039	-0.031	8.444	-0.224	-0.224	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.029	0.014	10.143	0.107	0.107	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.014	0.013	12.558	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.004	-0.014	15.469	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	CYM	-1	-0.745	-0.817	18.147	-0.186	-0.186	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.015	0.033	21.944	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.023	0.003	18.268	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.023	-0.014	18.964	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.043	-0.045	19.971	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.029	-0.008	20.479	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.030	-0.001	15.246	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.025	0.018	19.854	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.001	0.006	23.313	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.058	-0.023	20.014	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.005	0.000	16.738	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.050	-0.017	22.552	0.017	0.017	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.042	-0.027	26.139	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.859	-0.931	26.859	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.046	-0.030	27.357	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.039	-0.020	28.900	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.013	-0.020	30.858	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.022	-0.026	30.749	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.057	-0.041	32.524	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.828	0.909	34.383	0.066	0.066	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.820	0.919	32.640	0.084	0.084	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.759	-0.839	29.964	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.016	-0.007	29.930	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.071	0.029	29.527	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.064	-0.052	27.584	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.052	0.014	28.717	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.029	-0.010	28.319	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.047	-0.016	22.897	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.012	-0.031	27.395	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.043	-0.018	22.999	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.031	-0.033	26.383	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.879	-0.962	26.862	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.022	-0.010	24.638	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.001	22.456	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.794	0.896	22.774	0.035	0.035	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.034	-0.006	24.259	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.760	-0.839	17.609	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.011	0.003	17.211	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.006	0.003	12.620	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.033	0.012	15.790	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.045	-0.038	18.729	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.845	-0.881	17.767	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.048	-0.022	17.444	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.029	-0.036	22.445	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.820	-0.910	25.967	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.875	-0.897	28.314	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.002	0.007	22.276	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.039	-0.006	26.786	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.007	-0.013	22.679	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.079	0.039	23.879	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.082	-0.034	24.612	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	TRP	0	0.048	-0.019	26.531	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.800	0.886	26.430	0.113	0.113	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.044	0.013	28.450	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.813	-0.887	28.751	-0.113	-0.113	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.044	-0.005	26.913	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.028	0.020	23.338	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.047	0.038	25.557	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.050	-0.042	25.166	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.020	0.003	24.633	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.883	-0.961	26.677	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.826	0.912	23.868	0.134	0.134	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.033	0.005	22.791	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.005	-0.007	22.520	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.029	0.010	22.745	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.022	0.001	19.203	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.031	0.020	23.401	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.037	-0.005	25.200	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.048	-0.018	28.138	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.002	-0.002	30.300	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.033	0.031	32.493	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.049	-0.002	28.730	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.009	0.004	29.580	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.873	0.903	26.198	0.108	0.108	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.018	0.004	24.728	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.023	0.022	18.983	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.036	-0.014	20.187	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.825	0.933	16.246	0.053	0.053	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.029	-0.012	17.838	0.018	0.018	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.005	-0.002	16.733	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.019	-0.009	14.564	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.889	0.927	8.884	-0.286	-0.286	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.012	-0.007	11.159	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.019	-0.053	13.319	0.055	0.055	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.000	-0.008	15.222	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.012	0.017	14.879	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.024	-0.044	19.376	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.021	0.021	22.004	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	HIS	1	0.762	0.835	20.331	0.178	0.178	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.027	0.003	18.168	0.019	0.019	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.850	-0.927	16.520	-0.219	-0.219	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.027	0.008	18.210	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.021	-0.008	20.669	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.068	0.027	23.466	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.853	-0.902	24.458	-0.092	-0.092	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.043	-0.024	19.854	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.028	0.018	24.572	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.020	0.019	27.456	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.061	-0.035	26.421	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.004	0.006	24.912	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.005	-0.008	28.949	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.091	-0.034	31.641	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.071	-0.039	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.795	-0.878	32.599	-0.099	-0.099	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.925	-0.965	34.026	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.880	-0.934	37.606	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.032	0.015	34.221	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.935	-0.952	37.645	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.006	-0.034	40.908	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.060	-0.025	36.448	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.044	-0.021	38.674	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.068	-0.035	39.861	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.091	-0.049	42.244	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.812	-0.875	37.285	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.071	-0.042	38.395	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.073	-0.048	33.815	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.059	0.032	34.003	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.008	0.027	32.531	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.037	-0.020	35.712	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	-0.009	34.775	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.934	-0.963	34.560	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.816	-0.866	34.882	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.028	0.008	30.616	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.055	-0.016	29.960	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.062	-0.053	31.629	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.027	-0.001	27.054	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.816	-0.882	26.665	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.007	-0.036	23.137	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.043	-0.046	22.528	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.002	-0.004	21.620	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.030	0.020	21.505	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.046	-0.034	18.194	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.011	0.007	16.677	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.026	0.017	17.451	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.025	0.018	13.809	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.065	-0.040	12.939	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.041	-0.018	12.610	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.041	0.017	12.424	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.017	-0.008	8.999	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.764	-0.830	8.553	0.070	0.070	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.844	0.906	9.397	0.060	0.060	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.007	8.681	0.056	0.056	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.073	-0.053	4.610	-0.048	0.035	-0.001	-0.004	-0.078	0.000
234	A	234	GLU	-1	-1.037	-1.017	6.797	0.600	0.600	0.000	0.000	0.000	0.000

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