FMO DATABASE

FMODB ID: LN1Q9

Calculation Name: 2FB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q812L9

Base Structure: X-ray

Registration Date: 2023-09-24

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2153240.129329
FMO2-HF: Nuclear repulsion	2074154.467608
FMO2-HF: Total energy	-79085.661722
FMO2-MP2: Total energy	-79315.656512

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:SER)

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

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.
-31.603	-32.849	22.757	-11.553	-9.954	-0.11

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.033

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	ALA	0	0.088	0.032	3.844	-1.774	-0.561	-0.003	-0.486	-0.724	0.003
4	A	5	MET	0	-0.016	0.001	5.543	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.071	-0.041	3.408	0.567	0.879	0.000	-0.109	-0.203	0.000
6	A	7	GLU	-1	-0.761	-0.872	2.006	-10.958	-10.366	7.007	-4.038	-3.561	-0.051
7	A	8	TRP	0	-0.036	-0.011	5.188	0.310	0.347	-0.001	-0.002	-0.033	0.000
8	A	9	GLY	0	0.034	0.009	8.624	0.048	0.048	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.002	-0.005	5.619	0.091	0.091	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.020	-0.022	8.900	0.062	0.062	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.826	-0.903	11.039	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.895	-0.947	12.627	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.008	0.005	11.223	0.021	0.021	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.791	0.900	14.703	0.142	0.142	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.015	-0.005	16.843	0.022	0.022	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.020	0.003	15.974	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.027	-0.032	18.123	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.915	0.964	20.638	0.068	0.068	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.048	0.026	21.985	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.018	-0.004	23.362	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.015	-0.004	24.403	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.882	-0.948	25.862	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.050	-0.029	26.522	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.025	0.013	29.372	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.925	-0.971	30.634	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.925	0.972	32.571	0.035	0.035	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.796	-0.879	33.904	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.031	0.011	34.207	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.105	-0.061	36.988	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.028	-0.017	38.408	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.014	0.005	38.252	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.872	0.921	41.262	0.027	0.027	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.010	0.004	42.810	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.009	0.012	44.302	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.042	-0.025	45.965	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.958	-0.957	47.774	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.773	0.878	48.036	0.022	0.022	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.902	-0.952	51.350	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.987	-0.993	51.637	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.886	-0.930	45.701	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	42	CYS	0	0.026	-0.002	47.464	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.047	0.021	43.394	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.015	0.004	42.701	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	CYS	0	-0.073	-0.036	42.475	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.875	0.932	37.994	0.036	0.036	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.045	-0.021	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.941	-0.965	35.825	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.870	-0.941	34.198	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.013	-0.010	32.724	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.016	0.004	32.338	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.029	0.025	28.138	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.028	0.001	28.522	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.017	0.010	27.454	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.002	-0.002	27.256	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.038	-0.033	24.090	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.004	0.003	22.852	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.036	-0.013	22.645	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.010	-0.015	19.900	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.042	-0.006	18.428	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.050	0.027	17.608	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.025	-0.014	17.925	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.023	-0.030	13.533	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.013	0.002	13.424	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.010	-0.012	13.190	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.013	0.002	11.641	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.008	-0.002	5.441	0.071	0.071	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.010	0.005	8.654	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.022	-0.012	10.525	0.076	0.076	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.006	0.001	9.180	0.069	0.069	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.015	0.000	4.480	-0.003	0.050	-0.001	-0.006	-0.045	0.000
71	A	72	PRO	0	-0.056	-0.029	3.814	0.482	0.847	0.002	-0.101	-0.266	-0.001
72	A	73	TYR	0	-0.035	-0.012	5.772	0.362	0.362	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.079	-0.064	5.486	-0.407	-0.407	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.769	-0.835	1.723	-23.217	-27.415	15.753	-6.651	-4.903	-0.061
75	A	76	SER	0	-0.036	-0.032	4.965	0.599	0.631	-0.001	-0.006	-0.024	0.000
76	A	77	SER	0	0.026	0.021	7.661	0.265	0.265	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.062	0.043	9.172	0.164	0.164	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.014	0.009	11.062	0.138	0.138	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.047	0.018	11.106	0.096	0.096	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.016	-0.020	13.015	0.090	0.090	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.042	-0.029	14.828	0.060	0.060	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.003	0.002	17.062	0.041	0.041	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.005	0.008	18.206	0.037	0.037	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.007	-0.004	17.841	0.037	0.037	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.095	-0.066	21.119	0.031	0.031	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.033	-0.014	21.687	0.019	0.019	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.015	-0.011	23.961	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.008	-0.007	25.650	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.774	0.863	24.637	0.182	0.182	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.898	0.963	28.800	0.115	0.115	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.035	-0.013	27.238	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.035	0.029	26.745	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.007	-0.007	22.772	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.039	-0.017	22.505	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.009	-0.005	16.040	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.027	0.018	16.643	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.022	-0.009	10.972	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.785	-0.893	13.086	-0.120	-0.120	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.747	0.862	11.072	0.039	0.039	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.056	-0.031	11.811	0.057	0.057	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.902	-0.946	13.365	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.071	-0.048	15.557	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.022	-0.001	16.831	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.829	-0.892	19.737	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.049	-0.031	21.890	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.079	-0.039	21.846	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.007	-0.006	19.671	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.000	0.004	23.857	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.013	-0.009	23.068	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.019	0.030	24.839	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.060	-0.042	24.806	0.011	0.011	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.014	-0.011	20.574	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.057	-0.029	19.416	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.058	-0.033	16.555	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.015	0.026	16.710	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.017	0.005	10.924	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.001	0.010	11.426	0.081	0.081	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.012	-0.016	13.271	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.045	0.022	15.760	0.019	0.019	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.059	0.014	17.800	0.020	0.020	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.016	0.012	17.685	0.025	0.025	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.037	0.009	15.277	0.019	0.019	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.792	-0.877	19.710	-0.200	-0.200	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.035	-0.027	22.874	0.022	0.022	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.034	-0.005	20.215	0.013	0.013	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.045	0.016	21.002	0.010	0.010	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.002	0.015	25.610	0.011	0.011	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.011	-0.002	28.419	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.008	-0.005	31.598	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.081	-0.042	27.321	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.012	-0.029	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.023	-0.006	24.407	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.020	0.006	26.118	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.909	-0.952	27.777	-0.106	-0.106	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.015	0.016	26.970	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.042	-0.034	21.835	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.022	-0.011	17.389	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.016	0.004	16.164	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.016	-0.013	10.975	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.871	0.919	9.953	0.207	0.207	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.027	-0.006	3.222	0.611	0.959	0.001	-0.154	-0.195	0.000
142	A	143	ASN	0	0.015	0.027	5.221	0.338	0.338	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.004	-0.003	8.734	0.221	0.221	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.018	0.009	12.125	0.016	0.016	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.037	0.018	14.404	0.028	0.028	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.050	0.016	16.707	0.025	0.025	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.002	0.000	19.675	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.054	0.028	22.466	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.045	-0.015	20.996	0.022	0.022	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.002	0.002	24.978	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.036	0.021	22.261	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.033	-0.009	25.440	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.008	0.003	27.974	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.004	-0.029	29.513	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.833	0.903	30.966	0.061	0.061	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.009	0.019	32.596	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.011	-0.034	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.934	-0.918	34.325	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.061	-0.035	31.971	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.872	-0.939	32.940	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.027	-0.032	34.808	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.935	-0.954	35.943	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.076	-0.027	30.178	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.076	0.032	33.157	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.021	-0.029	31.297	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.868	0.913	26.417	0.125	0.125	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.077	0.029	26.507	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.929	0.958	27.335	0.069	0.069	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.006	0.003	26.217	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.025	0.015	23.051	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.011	0.003	23.531	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.030	0.015	25.562	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.005	-0.001	19.986	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.004	0.005	21.653	0.007	0.007	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.846	-0.894	22.583	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.735	0.851	24.026	0.064	0.064	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.035	0.033	19.301	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.802	-0.908	14.864	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.004	0.018	15.919	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.002	0.003	14.207	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.047	-0.017	16.382	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.007	0.006	15.357	0.016	0.016	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.017	-0.020	19.504	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.027	-0.007	23.118	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.010	-0.004	25.577	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.797	-0.888	29.303	-0.113	-0.113	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.879	-0.907	31.511	-0.094	-0.094	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.046	-0.044	31.523	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.026	0.015	28.822	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.906	0.976	27.115	0.088	0.088	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.036	0.018	22.156	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.074	-0.060	22.889	0.017	0.017	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.010	0.008	18.698	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.006	0.020	20.634	0.016	0.016	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.047	0.000	16.857	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.002	-0.004	20.403	0.012	0.012	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.013	0.010	22.616	0.007	0.007	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.040	-0.002	24.225	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.003	-0.008	23.670	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.002	0.002	21.580	0.009	0.009	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.019	-0.016	22.967	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.012	0.013	18.807	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.046	0.026	22.319	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.025	0.039	16.906	-0.002	-0.002	0.000	0.000	0.000	0.000

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