FMO DATABASE

FMODB ID: KK6G3

Calculation Name: 2ERF-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ERF

Chain ID: A

ChEMBL ID:

UniProt ID: P07996

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2422061.289182
FMO2-HF: Nuclear repulsion	2342494.255973
FMO2-HF: Total energy	-79567.033209
FMO2-MP2: Total energy	-79801.614197

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-158.579	-152.653	12.022	-9.333	-8.612	-0.117

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.904

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	9	ASP	-1	-0.866	-0.924	3.844	-42.026	-41.228	-0.009	-0.425	-0.363	0.000
5	A	11	SER	0	0.002	-0.006	2.110	-18.223	-16.742	3.967	-2.683	-2.765	-0.038
6	A	12	VAL	0	0.001	-0.008	4.078	-4.463	-4.231	-0.001	-0.046	-0.185	0.000
194	A	200	VAL	0	-0.022	-0.020	4.299	-1.783	-1.748	-0.001	-0.005	-0.028	0.000
195	A	201	PHE	0	0.025	0.023	4.043	5.494	5.722	0.000	-0.120	-0.107	0.000
196	A	202	GLY	0	-0.007	-0.027	2.008	-40.983	-40.092	7.334	-4.640	-3.585	-0.058
197	A	203	THR	0	-0.049	-0.032	2.649	-16.800	-14.559	0.733	-1.403	-1.571	-0.021
198	A	204	THR	0	0.017	-0.003	4.548	5.612	5.632	-0.001	-0.011	-0.008	0.000
4	A	10	ASN	0	-0.047	-0.027	5.673	-3.053	-3.053	0.000	0.000	0.000	0.000
7	A	13	PHE	0	0.017	0.011	6.298	4.078	4.078	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.763	-0.870	10.083	-19.880	-19.880	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.045	0.009	12.922	1.172	1.172	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.001	0.001	15.936	1.361	1.361	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.997	-0.988	14.316	-19.724	-19.724	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.007	-0.005	12.490	0.921	0.921	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.046	-0.029	16.940	0.892	0.892	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.020	0.013	19.957	0.854	0.854	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.023	0.016	21.892	0.754	0.754	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.011	0.006	21.867	0.628	0.628	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.905	0.952	20.606	14.599	14.599	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.980	0.995	26.148	10.673	10.673	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.006	-0.002	28.253	-0.183	-0.183	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.017	-0.015	29.826	0.339	0.339	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.075	0.037	29.331	-0.341	-0.341	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.844	0.920	26.108	11.369	11.369	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.989	1.016	29.367	9.392	9.392	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.015	0.003	25.213	-0.280	-0.280	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.083	-0.052	26.770	0.591	0.591	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.981	0.986	25.983	10.283	10.283	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.034	-0.005	23.462	0.336	0.336	0.000	0.000	0.000	0.000
28	A	34	PRO	0	-0.009	0.009	21.178	0.345	0.345	0.000	0.000	0.000	0.000
29	A	35	ASP	-1	-0.731	-0.806	17.027	-17.985	-17.985	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.040	-0.023	20.347	0.507	0.507	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.097	-0.065	18.455	0.275	0.275	0.000	0.000	0.000	0.000
32	A	38	SER	0	0.008	-0.005	17.631	0.314	0.314	0.000	0.000	0.000	0.000
33	A	39	PRO	0	-0.040	-0.020	19.738	0.696	0.696	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.023	0.022	21.179	-0.618	-0.618	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.002	-0.020	20.329	0.788	0.788	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.943	0.972	25.051	10.115	10.115	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.004	-0.004	24.935	0.095	0.095	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.979	-0.993	28.973	-9.406	-9.406	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.829	-0.925	31.315	-9.380	-9.380	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.016	0.007	27.375	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.077	-0.048	28.157	-0.457	-0.457	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.010	-0.009	30.083	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.034	0.007	24.130	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.020	-0.003	23.856	0.076	0.076	0.000	0.000	0.000	0.000
45	A	51	PRO	0	-0.002	-0.002	23.129	-0.338	-0.338	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.009	-0.006	16.644	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	53	PRO	0	-0.023	-0.006	18.991	0.501	0.501	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.794	-0.912	19.297	-13.874	-13.874	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.817	-0.898	18.717	-17.201	-17.201	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.897	0.932	14.608	18.097	18.097	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.016	-0.004	14.575	-1.324	-1.324	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.019	-0.016	15.504	0.148	0.148	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.890	-0.942	11.652	-23.071	-23.071	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.045	-0.017	10.759	-1.971	-1.971	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.050	-0.024	11.459	-0.944	-0.944	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.786	-0.874	12.214	-19.526	-19.526	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.014	0.035	7.233	-0.557	-0.557	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.018	-0.003	8.854	-0.680	-0.680	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.754	0.854	11.097	19.997	19.997	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.099	-0.055	8.440	1.582	1.582	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.849	-0.925	5.893	-44.378	-44.378	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.884	0.954	9.158	20.244	20.244	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.049	0.017	11.559	1.689	1.689	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.019	-0.005	9.080	-0.699	-0.699	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.000	0.023	7.334	2.866	2.866	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.046	-0.019	9.269	-1.496	-1.496	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.005	0.005	9.460	1.345	1.345	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.008	-0.010	13.182	0.422	0.422	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.020	0.025	16.727	0.174	0.174	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.048	-0.039	19.559	0.379	0.379	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.875	0.941	22.917	10.970	10.970	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.005	0.020	26.692	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.026	-0.011	28.539	0.315	0.315	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.973	0.990	32.171	8.684	8.684	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.957	0.985	33.746	8.732	8.732	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.026	-0.002	31.514	0.073	0.073	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.834	0.892	30.197	9.487	9.487	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.014	0.009	27.985	0.209	0.209	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.025	-0.025	24.264	-0.430	-0.430	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.018	-0.002	20.250	0.097	0.097	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.009	-0.001	16.636	-0.213	-0.213	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.015	0.003	21.227	0.204	0.204	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.035	0.005	18.274	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.785	-0.868	22.431	-11.034	-11.034	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.989	0.988	25.534	10.770	10.770	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.731	0.852	24.451	12.839	12.839	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.836	-0.884	29.272	-9.888	-9.888	0.000	0.000	0.000	0.000
88	A	94	HIS	0	-0.040	-0.027	31.354	0.243	0.243	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.075	-0.054	31.829	0.065	0.065	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.026	0.007	30.688	0.161	0.161	0.000	0.000	0.000	0.000
91	A	97	GLN	0	-0.029	0.005	25.653	-0.432	-0.432	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.003	-0.008	22.194	0.323	0.323	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.063	0.016	17.532	-0.179	-0.179	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.048	-0.031	22.033	0.295	0.295	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.059	0.052	18.253	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	102	VAL	0	-0.021	-0.021	21.731	0.144	0.144	0.000	0.000	0.000	0.000
97	A	103	SER	0	0.048	0.016	24.040	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	104	ASN	0	0.016	-0.019	25.620	0.740	0.740	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.064	0.017	29.096	0.132	0.132	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.780	0.871	31.310	9.299	9.299	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.002	0.015	31.496	0.314	0.314	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.053	-0.018	30.671	0.132	0.132	0.000	0.000	0.000	0.000
103	A	109	THR	0	0.035	-0.008	27.429	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.030	-0.012	19.840	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.778	-0.834	24.071	-11.296	-11.296	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.012	-0.003	19.860	-0.558	-0.558	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.028	-0.013	23.199	0.616	0.616	0.000	0.000	0.000	0.000
108	A	114	LEU	0	0.056	0.016	20.237	-0.592	-0.592	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.048	-0.026	24.362	0.697	0.697	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.035	0.012	23.947	-0.183	-0.183	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.007	-0.013	26.950	0.243	0.243	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.008	-0.006	29.943	0.318	0.318	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.932	0.978	30.753	9.767	9.767	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.017	0.010	29.207	-0.232	-0.232	0.000	0.000	0.000	0.000
115	A	121	HIS	1	0.802	0.886	26.579	11.427	11.427	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.006	-0.012	26.880	-0.403	-0.403	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.016	0.025	24.110	0.326	0.326	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.006	-0.023	25.539	-0.299	-0.299	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.028	-0.012	21.360	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.843	-0.945	24.807	-10.222	-10.222	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.914	-0.951	26.527	-10.736	-10.736	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.009	0.014	24.253	-0.174	-0.174	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.030	-0.011	26.063	0.089	0.089	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.034	0.014	22.582	0.029	0.029	0.000	0.000	0.000	0.000
125	A	131	ALA	0	-0.029	-0.002	26.484	0.066	0.066	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.041	0.003	28.461	0.532	0.532	0.000	0.000	0.000	0.000
127	A	133	GLY	0	-0.059	-0.030	30.624	0.400	0.400	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.027	-0.026	29.660	0.017	0.017	0.000	0.000	0.000	0.000
129	A	135	TRP	0	-0.026	-0.019	22.818	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.875	0.959	23.085	12.690	12.690	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.019	-0.006	16.876	-0.304	-0.304	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.018	-0.010	17.485	0.731	0.731	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.005	-0.008	11.999	-1.717	-1.717	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.017	0.001	14.402	0.926	0.926	0.000	0.000	0.000	0.000
135	A	141	PHE	0	0.014	-0.003	9.402	-1.595	-1.595	0.000	0.000	0.000	0.000
136	A	142	VAL	0	0.008	-0.004	12.649	2.014	2.014	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.001	0.005	10.804	-2.859	-2.859	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.844	-0.924	14.569	-16.120	-16.120	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.875	-0.936	17.145	-14.708	-14.708	0.000	0.000	0.000	0.000
140	A	146	ARG	1	0.945	0.990	16.216	17.929	17.929	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.003	-0.002	17.210	-1.256	-1.256	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.011	-0.014	16.086	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.029	-0.012	16.337	-1.217	-1.217	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.040	0.011	14.827	0.473	0.473	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.037	-0.028	18.201	-0.292	-0.292	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.807	-0.903	20.498	-13.174	-13.174	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.123	-0.053	14.397	-0.902	-0.902	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.914	-0.940	20.726	-12.918	-12.918	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.853	0.936	22.306	12.002	12.002	0.000	0.000	0.000	0.000
150	A	156	MET	0	-0.013	-0.010	19.038	-1.065	-1.065	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.861	-0.909	21.467	-11.817	-11.817	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.018	-0.036	20.333	-1.556	-1.556	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.019	-0.007	21.625	0.675	0.675	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.926	-0.955	21.834	-12.883	-12.883	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.057	-0.029	19.296	0.381	0.381	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.829	-0.900	23.655	-10.778	-10.778	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.040	-0.028	23.091	0.331	0.331	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.026	0.021	19.211	-0.388	-0.388	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.033	0.039	15.072	0.414	0.414	0.000	0.000	0.000	0.000
160	A	166	GLN	0	0.012	-0.028	15.082	-0.247	-0.247	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.084	-0.058	16.908	0.469	0.469	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.023	-0.011	19.746	0.702	0.702	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.027	0.001	15.271	0.242	0.242	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.031	-0.002	16.885	-0.770	-0.770	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.960	0.950	17.949	13.573	13.573	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.819	-0.881	19.026	-12.969	-12.969	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.034	0.007	18.791	0.634	0.634	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.029	0.012	19.073	0.533	0.533	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.023	-0.013	21.167	0.551	0.551	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.006	-0.001	24.555	0.523	0.523	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.031	-0.014	22.877	0.457	0.457	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.953	0.972	21.956	11.705	11.705	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.008	0.027	16.456	0.300	0.300	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.774	0.865	20.604	12.262	12.262	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.068	0.026	18.695	-0.363	-0.363	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.025	-0.019	22.043	0.621	0.621	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.854	0.926	24.932	11.526	11.526	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.007	-0.020	26.065	-0.485	-0.485	0.000	0.000	0.000	0.000
179	A	185	GLY	0	-0.007	0.007	28.376	0.271	0.271	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.014	-0.009	30.992	0.135	0.135	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.033	-0.028	34.524	0.238	0.238	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.763	-0.827	30.261	-9.795	-9.795	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.075	0.042	28.956	-0.673	-0.673	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.037	-0.019	25.506	0.242	0.242	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.029	0.013	28.021	0.124	0.124	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.012	-0.013	28.604	0.104	0.104	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.095	-0.035	25.183	0.175	0.175	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.031	0.024	21.152	-0.139	-0.139	0.000	0.000	0.000	0.000
189	A	195	GLN	0	0.001	-0.028	19.059	0.547	0.547	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.002	-0.004	14.841	0.014	0.014	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.011	0.015	14.656	-0.860	-0.860	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.862	0.917	10.212	23.468	23.468	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.017	0.023	9.853	0.678	0.678	0.000	0.000	0.000	0.000
199	A	205	PRO	0	0.040	0.005	8.365	-0.569	-0.569	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.935	-0.953	11.227	-19.839	-19.839	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.816	-0.892	8.142	-32.791	-32.791	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.018	-0.006	7.574	0.973	0.973	0.000	0.000	0.000	0.000
203	A	209	LEU	0	0.025	0.019	10.752	1.867	1.867	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.884	0.937	13.555	20.058	20.058	0.000	0.000	0.000	0.000
205	A	211	ASN	0	-0.039	-0.022	9.508	2.745	2.745	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.847	0.910	13.550	17.470	17.470	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.042	0.026	13.465	0.518	0.518	0.000	0.000	0.000	0.000
208	A	215	SER	-1	-0.822	-0.900	16.805	-15.034	-15.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)