FMO DATABASE

FMODB ID: 55M6Z

Calculation Name: 5OCR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5OCR

Chain ID: A

ChEMBL ID:

UniProt ID: G0L921

Base Structure: X-ray

Registration Date: 2025-10-05

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	278
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4269307.70474
FMO2-HF: Nuclear repulsion	4155750.162142
FMO2-HF: Total energy	-113557.542598
FMO2-MP2: Total energy	-113892.041038

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:30:GLN)

Summations of interaction energy for fragment #1(A:30:GLN)

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.
-88.48	-80.439	3.19	-3.904	-7.327	-0.029

Interaction energy analysis for fragmet #1(A:30:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.920

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	32	PRO	0	0.048	0.030	3.752	-1.432	0.310	-0.012	-0.825	-0.905	-0.002
15	A	44	ILE	0	-0.040	-0.021	2.574	0.457	1.100	0.313	-0.235	-0.721	-0.003
22	A	51	GLU	-1	-0.798	-0.859	3.299	-62.824	-61.013	0.042	-1.045	-0.808	-0.008
273	A	302	ARG	1	0.769	0.855	2.712	45.700	48.606	2.396	-1.385	-3.917	-0.013
275	A	304	TRP	0	-0.041	-0.025	2.511	-1.791	-0.852	0.451	-0.414	-0.976	-0.003
4	A	33	THR	0	-0.027	-0.027	6.193	1.203	1.203	0.000	0.000	0.000	0.000
5	A	34	LYS	1	0.914	0.964	7.722	20.555	20.555	0.000	0.000	0.000	0.000
6	A	35	THR	0	-0.024	0.005	10.183	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	36	SER	0	-0.042	-0.047	12.718	1.096	1.096	0.000	0.000	0.000	0.000
8	A	37	ASN	0	0.008	-0.003	15.549	1.139	1.139	0.000	0.000	0.000	0.000
9	A	38	PRO	0	-0.021	-0.013	13.800	-1.209	-1.209	0.000	0.000	0.000	0.000
10	A	39	ASN	0	-0.022	-0.015	14.320	-0.924	-0.924	0.000	0.000	0.000	0.000
11	A	40	ASP	-1	-0.853	-0.905	14.181	-18.089	-18.089	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.002	0.004	11.259	-3.268	-3.268	0.000	0.000	0.000	0.000
13	A	42	TRP	0	0.051	0.012	8.046	1.082	1.082	0.000	0.000	0.000	0.000
14	A	43	THR	0	0.019	0.006	7.210	-6.411	-6.411	0.000	0.000	0.000	0.000
16	A	45	LYS	1	0.869	0.923	6.584	26.935	26.935	0.000	0.000	0.000	0.000
17	A	46	TRP	0	0.023	0.002	4.818	1.014	1.014	0.000	0.000	0.000	0.000
18	A	47	SER	0	-0.004	-0.006	9.714	0.498	0.498	0.000	0.000	0.000	0.000
19	A	48	ALA	0	0.001	-0.008	11.170	1.952	1.952	0.000	0.000	0.000	0.000
20	A	49	SER	0	0.004	0.018	6.366	-1.587	-1.587	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.824	-0.933	7.909	-23.637	-23.637	0.000	0.000	0.000	0.000
23	A	52	PHE	0	0.041	0.025	7.214	1.253	1.253	0.000	0.000	0.000	0.000
24	A	53	ASN	0	-0.006	-0.006	7.173	3.274	3.274	0.000	0.000	0.000	0.000
25	A	54	LYS	1	0.879	0.942	11.183	21.140	21.140	0.000	0.000	0.000	0.000
26	A	55	ASN	0	0.076	0.023	14.705	-0.587	-0.587	0.000	0.000	0.000	0.000
27	A	56	ASP	-1	-0.913	-0.938	17.675	-13.673	-13.673	0.000	0.000	0.000	0.000
28	A	57	PRO	0	-0.019	-0.026	16.855	-0.918	-0.918	0.000	0.000	0.000	0.000
29	A	58	ASP	-1	-0.793	-0.898	15.097	-18.390	-18.390	0.000	0.000	0.000	0.000
30	A	59	TRP	0	-0.022	-0.040	17.105	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	60	ALA	0	-0.011	0.009	19.153	0.740	0.740	0.000	0.000	0.000	0.000
32	A	61	LYS	1	0.772	0.901	10.952	24.964	24.964	0.000	0.000	0.000	0.000
33	A	62	TRP	0	-0.066	-0.044	11.808	0.567	0.567	0.000	0.000	0.000	0.000
34	A	63	ILE	0	-0.014	-0.011	18.255	0.734	0.734	0.000	0.000	0.000	0.000
35	A	64	LYS	1	0.905	0.957	21.942	12.086	12.086	0.000	0.000	0.000	0.000
36	A	65	THR	0	-0.032	-0.033	23.734	0.429	0.429	0.000	0.000	0.000	0.000
37	A	66	GLY	0	0.058	0.033	26.954	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	67	ASN	0	-0.024	-0.003	25.466	0.045	0.045	0.000	0.000	0.000	0.000
39	A	68	LEU	0	0.013	0.004	23.361	-0.493	-0.493	0.000	0.000	0.000	0.000
40	A	69	PRO	0	0.011	0.010	24.450	0.387	0.387	0.000	0.000	0.000	0.000
41	A	70	ASN	0	0.019	0.014	27.267	0.149	0.149	0.000	0.000	0.000	0.000
42	A	71	THR	0	-0.036	-0.024	28.411	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	72	SER	0	-0.030	-0.037	31.517	0.100	0.100	0.000	0.000	0.000	0.000
44	A	73	ALA	0	-0.034	-0.021	33.447	0.249	0.249	0.000	0.000	0.000	0.000
45	A	74	TRP	0	-0.013	-0.004	26.903	0.247	0.247	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.877	0.960	31.116	8.589	8.589	0.000	0.000	0.000	0.000
47	A	76	TRP	0	0.069	0.021	24.559	-0.275	-0.275	0.000	0.000	0.000	0.000
48	A	77	ASN	0	0.017	-0.004	27.361	0.060	0.060	0.000	0.000	0.000	0.000
49	A	78	ASN	0	0.057	0.023	22.314	0.131	0.131	0.000	0.000	0.000	0.000
50	A	79	GLN	0	-0.026	0.011	24.126	-0.372	-0.372	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.909	0.948	26.713	10.006	10.006	0.000	0.000	0.000	0.000
52	A	81	ASN	0	-0.006	0.006	25.272	0.164	0.164	0.000	0.000	0.000	0.000
53	A	82	VAL	0	0.024	0.031	19.043	-0.247	-0.247	0.000	0.000	0.000	0.000
54	A	83	LYS	1	0.850	0.934	20.280	13.520	13.520	0.000	0.000	0.000	0.000
55	A	84	ILE	0	-0.006	0.009	14.565	-0.483	-0.483	0.000	0.000	0.000	0.000
56	A	85	SER	0	-0.018	-0.022	16.184	1.146	1.146	0.000	0.000	0.000	0.000
57	A	86	ASN	0	-0.064	-0.027	14.924	-0.228	-0.228	0.000	0.000	0.000	0.000
58	A	87	GLY	0	0.048	0.026	10.929	-0.332	-0.332	0.000	0.000	0.000	0.000
59	A	88	ILE	0	-0.005	0.020	10.954	-1.077	-1.077	0.000	0.000	0.000	0.000
60	A	89	ALA	0	0.005	0.002	13.371	1.233	1.233	0.000	0.000	0.000	0.000
61	A	90	GLU	-1	-0.791	-0.871	15.271	-13.091	-13.091	0.000	0.000	0.000	0.000
62	A	91	LEU	0	-0.046	-0.026	16.792	0.229	0.229	0.000	0.000	0.000	0.000
63	A	92	THR	0	-0.044	-0.034	20.867	0.131	0.131	0.000	0.000	0.000	0.000
64	A	93	MET	0	-0.023	0.012	24.569	0.243	0.243	0.000	0.000	0.000	0.000
65	A	94	ARG	1	0.883	0.914	26.391	10.990	10.990	0.000	0.000	0.000	0.000
66	A	95	HIS	0	0.021	0.009	30.970	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	96	ASN	0	-0.045	-0.027	34.698	-0.278	-0.278	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.051	0.020	36.720	0.171	0.171	0.000	0.000	0.000	0.000
69	A	98	ASN	0	-0.038	-0.021	39.034	0.072	0.072	0.000	0.000	0.000	0.000
70	A	99	ASN	0	0.058	0.040	40.374	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	100	THR	0	-0.017	-0.016	40.924	0.166	0.166	0.000	0.000	0.000	0.000
72	A	101	PRO	0	-0.043	-0.012	39.804	-0.229	-0.229	0.000	0.000	0.000	0.000
73	A	102	ASP	-1	-0.851	-0.933	36.070	-8.323	-8.323	0.000	0.000	0.000	0.000
74	A	103	GLY	0	0.015	0.000	38.096	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	104	GLY	0	-0.003	-0.004	39.142	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	105	THR	0	-0.037	-0.009	35.315	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	106	TYR	0	0.026	0.004	37.347	0.008	0.008	0.000	0.000	0.000	0.000
78	A	107	PHE	0	0.065	0.039	32.135	0.018	0.018	0.000	0.000	0.000	0.000
79	A	108	THR	0	-0.050	-0.017	30.173	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	109	SER	0	0.030	-0.015	25.640	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	110	GLY	0	-0.002	-0.001	23.071	0.219	0.219	0.000	0.000	0.000	0.000
82	A	111	ILE	0	-0.058	-0.034	20.665	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	112	PHE	0	0.046	0.033	15.744	0.122	0.122	0.000	0.000	0.000	0.000
84	A	113	LYS	1	0.872	0.932	18.180	12.993	12.993	0.000	0.000	0.000	0.000
85	A	114	SER	0	-0.007	-0.002	15.255	0.169	0.169	0.000	0.000	0.000	0.000
86	A	115	TYR	0	-0.003	-0.004	17.267	0.909	0.909	0.000	0.000	0.000	0.000
87	A	116	GLN	0	-0.056	-0.018	15.176	0.681	0.681	0.000	0.000	0.000	0.000
88	A	117	LYS	1	0.839	0.938	17.825	12.823	12.823	0.000	0.000	0.000	0.000
89	A	118	PHE	0	0.037	0.012	12.970	-0.592	-0.592	0.000	0.000	0.000	0.000
90	A	119	THR	0	-0.021	0.000	17.456	0.969	0.969	0.000	0.000	0.000	0.000
91	A	120	TYR	0	-0.026	-0.037	17.489	0.065	0.065	0.000	0.000	0.000	0.000
92	A	121	GLY	0	-0.002	-0.005	13.375	-0.515	-0.515	0.000	0.000	0.000	0.000
93	A	122	TYR	0	-0.042	-0.018	8.652	0.468	0.468	0.000	0.000	0.000	0.000
94	A	123	PHE	0	-0.006	-0.010	9.969	-2.186	-2.186	0.000	0.000	0.000	0.000
95	A	124	GLU	-1	-0.767	-0.862	5.618	-36.217	-36.217	0.000	0.000	0.000	0.000
96	A	125	ALA	0	0.007	0.006	8.900	-1.437	-1.437	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.845	0.935	8.012	28.072	28.072	0.000	0.000	0.000	0.000
98	A	127	ILE	0	-0.010	-0.012	10.657	0.182	0.182	0.000	0.000	0.000	0.000
99	A	128	GLN	0	-0.012	0.015	14.285	-0.433	-0.433	0.000	0.000	0.000	0.000
100	A	129	GLY	0	0.008	-0.008	17.060	0.045	0.045	0.000	0.000	0.000	0.000
101	A	130	ALA	0	-0.012	-0.017	20.616	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	131	ASP	-1	-0.825	-0.898	23.653	-10.874	-10.874	0.000	0.000	0.000	0.000
103	A	132	ILE	0	-0.040	-0.001	26.064	0.307	0.307	0.000	0.000	0.000	0.000
104	A	133	GLY	0	0.002	-0.002	27.645	0.373	0.373	0.000	0.000	0.000	0.000
105	A	134	GLU	-1	-0.854	-0.914	28.589	-8.976	-8.976	0.000	0.000	0.000	0.000
106	A	135	GLY	0	0.045	0.013	30.818	0.198	0.198	0.000	0.000	0.000	0.000
107	A	136	VAL	0	-0.049	-0.039	25.916	0.088	0.088	0.000	0.000	0.000	0.000
108	A	137	CYS	0	-0.040	0.002	24.420	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	138	PRO	0	0.003	-0.003	20.365	-0.204	-0.204	0.000	0.000	0.000	0.000
110	A	139	SER	0	-0.010	-0.010	20.249	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	140	PHE	0	-0.003	-0.012	11.660	-0.432	-0.432	0.000	0.000	0.000	0.000
112	A	141	TRP	0	-0.005	-0.012	17.246	0.516	0.516	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.020	0.022	14.924	-0.673	-0.673	0.000	0.000	0.000	0.000
114	A	143	TYR	0	0.054	0.031	19.008	0.629	0.629	0.000	0.000	0.000	0.000
115	A	144	SER	0	-0.004	0.002	22.367	-0.306	-0.306	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.860	-0.922	24.664	-11.308	-11.308	0.000	0.000	0.000	0.000
117	A	146	PHE	0	-0.013	-0.003	27.796	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	147	ASP	-1	-0.804	-0.875	31.172	-9.285	-9.285	0.000	0.000	0.000	0.000
119	A	148	TYR	0	0.037	-0.006	33.007	0.088	0.088	0.000	0.000	0.000	0.000
120	A	149	SER	0	-0.085	-0.055	35.179	0.311	0.311	0.000	0.000	0.000	0.000
121	A	150	VAL	0	0.002	0.022	32.857	0.223	0.223	0.000	0.000	0.000	0.000
122	A	151	ALA	0	0.081	0.040	36.242	0.270	0.270	0.000	0.000	0.000	0.000
123	A	152	ASN	0	-0.004	-0.030	37.812	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	153	GLY	0	-0.008	-0.004	37.695	0.052	0.052	0.000	0.000	0.000	0.000
125	A	154	GLU	-1	-0.904	-0.942	33.316	-9.525	-9.525	0.000	0.000	0.000	0.000
126	A	155	THR	0	-0.058	-0.040	28.503	0.260	0.260	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.023	0.000	31.124	-0.139	-0.139	0.000	0.000	0.000	0.000
128	A	157	TYR	0	-0.072	-0.064	26.682	-0.147	-0.147	0.000	0.000	0.000	0.000
129	A	158	SER	0	0.014	-0.001	24.531	0.155	0.155	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.815	-0.878	23.314	-12.252	-12.252	0.000	0.000	0.000	0.000
131	A	160	ILE	0	0.035	0.013	18.749	0.420	0.420	0.000	0.000	0.000	0.000
132	A	161	ASP	0	-0.028	-0.056	19.683	-0.449	-0.449	0.000	0.000	0.000	0.000
133	A	162	VAL	0	-0.033	-0.004	13.793	0.190	0.190	0.000	0.000	0.000	0.000
134	A	163	VAL	0	0.023	-0.008	16.943	0.033	0.033	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.879	-0.939	19.017	-11.794	-11.794	0.000	0.000	0.000	0.000
136	A	165	LEU	0	0.041	0.007	18.529	0.399	0.399	0.000	0.000	0.000	0.000
137	A	166	GLN	0	0.008	-0.019	22.693	-0.245	-0.245	0.000	0.000	0.000	0.000
138	A	167	GLN	0	-0.017	-0.019	26.017	0.495	0.495	0.000	0.000	0.000	0.000
139	A	168	PHE	0	-0.007	0.006	28.353	0.311	0.311	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.768	-0.839	30.069	-9.217	-9.217	0.000	0.000	0.000	0.000
141	A	170	TRP	0	-0.015	0.014	31.980	0.147	0.147	0.000	0.000	0.000	0.000
142	A	171	TYR	0	-0.047	-0.050	33.364	-0.121	-0.121	0.000	0.000	0.000	0.000
143	A	172	GLU	-1	-0.880	-0.936	35.416	-8.156	-8.156	0.000	0.000	0.000	0.000
144	A	173	GLY	0	-0.017	-0.009	38.497	0.103	0.103	0.000	0.000	0.000	0.000
145	A	174	HIS	0	-0.065	-0.028	32.718	0.216	0.216	0.000	0.000	0.000	0.000
146	A	175	GLN	0	-0.112	-0.076	34.120	0.185	0.185	0.000	0.000	0.000	0.000
147	A	176	ASP	-1	-0.786	-0.863	29.944	-9.865	-9.865	0.000	0.000	0.000	0.000
148	A	177	ASP	-1	-0.808	-0.898	29.982	-9.725	-9.725	0.000	0.000	0.000	0.000
149	A	178	ILE	0	-0.029	-0.013	26.205	-0.210	-0.210	0.000	0.000	0.000	0.000
150	A	179	TYR	0	-0.027	-0.018	25.534	-0.487	-0.487	0.000	0.000	0.000	0.000
151	A	180	ASP	-1	-0.807	-0.875	25.001	-10.675	-10.675	0.000	0.000	0.000	0.000
152	A	181	MET	0	-0.062	-0.015	20.404	-0.579	-0.579	0.000	0.000	0.000	0.000
153	A	182	ASP	-1	-0.803	-0.870	23.851	-10.883	-10.883	0.000	0.000	0.000	0.000
154	A	183	LEU	0	-0.013	-0.016	18.461	-0.577	-0.577	0.000	0.000	0.000	0.000
155	A	184	ASN	0	0.038	0.026	21.826	0.209	0.209	0.000	0.000	0.000	0.000
156	A	185	LEU	0	0.020	0.029	22.387	-0.512	-0.512	0.000	0.000	0.000	0.000
157	A	186	HIS	0	-0.004	-0.003	25.258	0.981	0.981	0.000	0.000	0.000	0.000
158	A	187	ALA	0	0.025	0.018	27.025	-0.378	-0.378	0.000	0.000	0.000	0.000
159	A	188	VAL	0	-0.040	-0.004	29.627	0.349	0.349	0.000	0.000	0.000	0.000
160	A	189	VAL	0	0.037	0.020	32.337	-0.227	-0.227	0.000	0.000	0.000	0.000
161	A	190	LYS	1	0.795	0.905	34.764	8.283	8.283	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.810	-0.891	37.951	-8.001	-8.001	0.000	0.000	0.000	0.000
163	A	192	ASN	0	-0.006	-0.006	41.094	0.144	0.144	0.000	0.000	0.000	0.000
164	A	193	GLY	0	0.005	0.004	42.855	0.130	0.130	0.000	0.000	0.000	0.000
165	A	194	GLN	0	-0.040	-0.016	41.718	-0.109	-0.109	0.000	0.000	0.000	0.000
166	A	195	GLY	0	0.031	0.004	37.516	-0.137	-0.137	0.000	0.000	0.000	0.000
167	A	196	VAL	0	-0.032	-0.009	37.906	0.021	0.021	0.000	0.000	0.000	0.000
168	A	197	TRP	0	0.010	-0.011	30.297	-0.218	-0.218	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.830	0.919	32.093	8.599	8.599	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.996	1.000	31.322	8.541	8.541	0.000	0.000	0.000	0.000
171	A	200	PRO	0	0.074	0.031	28.049	0.277	0.277	0.000	0.000	0.000	0.000
172	A	201	LYS	1	0.812	0.865	30.537	9.325	9.325	0.000	0.000	0.000	0.000
173	A	202	MET	0	-0.076	-0.020	33.883	0.223	0.223	0.000	0.000	0.000	0.000
174	A	203	TYR	0	0.033	0.023	32.569	0.257	0.257	0.000	0.000	0.000	0.000
175	A	204	PRO	0	0.059	0.037	31.402	-0.347	-0.347	0.000	0.000	0.000	0.000
176	A	205	GLN	0	0.046	0.007	30.286	-0.490	-0.490	0.000	0.000	0.000	0.000
177	A	206	GLU	-1	-0.850	-0.911	29.520	-9.590	-9.590	0.000	0.000	0.000	0.000
178	A	207	GLN	0	-0.090	-0.079	27.343	-0.154	-0.154	0.000	0.000	0.000	0.000
179	A	208	LEU	0	-0.040	0.005	27.070	-0.249	-0.249	0.000	0.000	0.000	0.000
180	A	209	ASN	0	-0.034	-0.012	23.080	0.339	0.339	0.000	0.000	0.000	0.000
181	A	210	LYS	1	0.776	0.855	25.228	10.126	10.126	0.000	0.000	0.000	0.000
182	A	211	TRP	0	0.020	-0.001	19.912	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.809	0.864	24.240	10.220	10.220	0.000	0.000	0.000	0.000
184	A	213	ALA	0	0.001	0.014	21.789	-0.165	-0.165	0.000	0.000	0.000	0.000
185	A	214	PRO	0	-0.061	-0.028	21.588	0.498	0.498	0.000	0.000	0.000	0.000
186	A	215	TRP	0	0.031	-0.002	17.827	0.286	0.286	0.000	0.000	0.000	0.000
187	A	216	ASP	-1	-0.744	-0.839	22.734	-11.568	-11.568	0.000	0.000	0.000	0.000
188	A	217	PRO	0	-0.001	-0.011	20.434	-0.461	-0.461	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.052	-0.042	20.281	-0.482	-0.482	0.000	0.000	0.000	0.000
190	A	219	LYS	1	0.818	0.907	21.590	11.138	11.138	0.000	0.000	0.000	0.000
191	A	220	ASP	-1	-0.812	-0.903	16.912	-14.324	-14.324	0.000	0.000	0.000	0.000
192	A	221	PHE	0	-0.063	-0.039	12.417	-0.312	-0.312	0.000	0.000	0.000	0.000
193	A	222	HIS	1	0.780	0.878	13.743	16.183	16.183	0.000	0.000	0.000	0.000
194	A	223	ILE	0	-0.035	-0.021	8.865	-0.744	-0.744	0.000	0.000	0.000	0.000
195	A	224	TYR	0	0.059	0.015	11.546	1.490	1.490	0.000	0.000	0.000	0.000
196	A	225	GLY	0	0.028	0.011	11.136	-1.674	-1.674	0.000	0.000	0.000	0.000
197	A	226	CYS	0	-0.057	-0.031	11.726	1.938	1.938	0.000	0.000	0.000	0.000
198	A	227	GLU	-1	-0.783	-0.836	12.692	-21.467	-21.467	0.000	0.000	0.000	0.000
199	A	228	VAL	0	0.025	0.008	14.471	1.357	1.357	0.000	0.000	0.000	0.000
200	A	229	ASN	0	0.020	-0.003	17.109	0.040	0.040	0.000	0.000	0.000	0.000
201	A	230	GLN	0	0.055	0.026	19.671	0.520	0.520	0.000	0.000	0.000	0.000
202	A	231	ASN	0	0.000	0.003	22.895	0.815	0.815	0.000	0.000	0.000	0.000
203	A	232	GLU	-1	-0.882	-0.926	21.141	-13.011	-13.011	0.000	0.000	0.000	0.000
204	A	233	ILE	0	-0.023	-0.009	18.995	-0.671	-0.671	0.000	0.000	0.000	0.000
205	A	234	ILE	0	-0.005	0.010	16.873	0.692	0.692	0.000	0.000	0.000	0.000
206	A	235	TRP	0	-0.005	-0.016	16.006	-0.891	-0.891	0.000	0.000	0.000	0.000
207	A	236	TYR	0	-0.009	-0.042	12.815	0.757	0.757	0.000	0.000	0.000	0.000
208	A	237	VAL	0	0.021	0.009	14.168	-0.657	-0.657	0.000	0.000	0.000	0.000
209	A	238	ASP	-1	-0.803	-0.886	12.992	-18.030	-18.030	0.000	0.000	0.000	0.000
210	A	239	GLY	0	0.001	0.000	12.080	-0.091	-0.091	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.054	-0.020	12.855	0.328	0.328	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.824	-0.896	16.381	-15.227	-15.227	0.000	0.000	0.000	0.000
213	A	242	VAL	0	-0.050	-0.027	17.912	0.659	0.659	0.000	0.000	0.000	0.000
214	A	243	ALA	0	-0.003	0.002	19.826	0.718	0.718	0.000	0.000	0.000	0.000
215	A	244	ARG	1	0.802	0.859	19.752	13.419	13.419	0.000	0.000	0.000	0.000
216	A	245	LYS	1	0.811	0.912	22.386	11.658	11.658	0.000	0.000	0.000	0.000
217	A	246	PRO	0	0.038	0.014	23.689	-0.460	-0.460	0.000	0.000	0.000	0.000
218	A	247	ASN	0	-0.051	-0.036	22.266	0.548	0.548	0.000	0.000	0.000	0.000
219	A	248	LYS	1	0.811	0.902	25.163	9.468	9.468	0.000	0.000	0.000	0.000
220	A	249	TYR	0	0.046	0.010	27.516	0.264	0.264	0.000	0.000	0.000	0.000
221	A	250	TRP	0	-0.031	-0.018	22.939	0.147	0.147	0.000	0.000	0.000	0.000
222	A	251	HIS	0	0.056	0.049	23.050	-1.010	-1.010	0.000	0.000	0.000	0.000
223	A	252	ARG	1	0.827	0.921	24.670	10.934	10.934	0.000	0.000	0.000	0.000
224	A	253	PRO	0	0.003	-0.008	21.515	-0.508	-0.508	0.000	0.000	0.000	0.000
225	A	254	MET	0	-0.025	-0.004	19.655	0.606	0.606	0.000	0.000	0.000	0.000
226	A	255	ASN	0	-0.052	-0.038	18.664	-0.107	-0.107	0.000	0.000	0.000	0.000
227	A	256	VAL	0	0.047	0.024	12.717	0.380	0.380	0.000	0.000	0.000	0.000
228	A	257	THR	0	-0.013	-0.017	16.182	0.206	0.206	0.000	0.000	0.000	0.000
229	A	258	LEU	0	0.030	0.025	12.754	-0.233	-0.233	0.000	0.000	0.000	0.000
230	A	259	SER	0	0.005	-0.001	17.417	0.418	0.418	0.000	0.000	0.000	0.000
231	A	260	LEU	0	0.062	0.050	20.807	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	261	GLY	0	0.004	0.027	23.269	0.439	0.439	0.000	0.000	0.000	0.000
233	A	262	LEU	0	0.011	0.005	26.252	0.050	0.050	0.000	0.000	0.000	0.000
234	A	263	ARG	1	0.835	0.895	26.561	10.936	10.936	0.000	0.000	0.000	0.000
235	A	264	LYS	1	0.878	0.949	31.633	8.695	8.695	0.000	0.000	0.000	0.000
236	A	265	PRO	0	0.041	0.017	33.765	-0.212	-0.212	0.000	0.000	0.000	0.000
237	A	266	PHE	0	0.054	0.020	32.584	0.235	0.235	0.000	0.000	0.000	0.000
238	A	267	VAL	0	-0.035	-0.018	33.485	0.039	0.039	0.000	0.000	0.000	0.000
239	A	268	LYS	1	0.943	0.976	36.474	7.447	7.447	0.000	0.000	0.000	0.000
240	A	269	PHE	0	0.047	0.032	35.332	0.014	0.014	0.000	0.000	0.000	0.000
241	A	270	PHE	0	0.006	-0.018	38.314	0.227	0.227	0.000	0.000	0.000	0.000
242	A	271	ASP	-1	-0.809	-0.915	39.913	-7.430	-7.430	0.000	0.000	0.000	0.000
243	A	272	ASN	0	-0.083	-0.046	36.289	-0.198	-0.198	0.000	0.000	0.000	0.000
244	A	273	LYS	1	0.845	0.934	34.966	7.503	7.503	0.000	0.000	0.000	0.000
245	A	274	ASN	0	0.044	0.022	31.488	0.316	0.316	0.000	0.000	0.000	0.000
246	A	275	ASN	0	-0.016	0.014	35.424	0.067	0.067	0.000	0.000	0.000	0.000
247	A	276	ALA	0	0.060	0.018	37.204	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	277	ILE	0	-0.035	-0.002	38.126	0.238	0.238	0.000	0.000	0.000	0.000
249	A	278	ASN	0	0.045	0.032	39.339	-0.223	-0.223	0.000	0.000	0.000	0.000
250	A	279	PRO	0	0.020	0.020	38.496	0.141	0.141	0.000	0.000	0.000	0.000
251	A	280	GLU	-1	-0.869	-0.949	40.759	-7.182	-7.182	0.000	0.000	0.000	0.000
252	A	281	THR	0	-0.130	-0.079	44.019	0.198	0.198	0.000	0.000	0.000	0.000
253	A	282	ASP	-1	-0.819	-0.902	41.825	-7.261	-7.261	0.000	0.000	0.000	0.000
254	A	283	ALA	0	0.001	-0.010	42.896	-0.104	-0.104	0.000	0.000	0.000	0.000
255	A	284	LYS	1	0.959	0.981	40.056	7.506	7.506	0.000	0.000	0.000	0.000
256	A	285	ALA	0	-0.015	-0.018	38.088	-0.207	-0.207	0.000	0.000	0.000	0.000
257	A	286	ARG	1	0.921	0.965	38.588	6.776	6.776	0.000	0.000	0.000	0.000
258	A	287	GLU	-1	-0.952	-0.968	39.100	-7.607	-7.607	0.000	0.000	0.000	0.000
259	A	288	LYS	1	0.896	0.962	32.621	9.003	9.003	0.000	0.000	0.000	0.000
260	A	289	LEU	0	-0.024	-0.013	34.961	-0.276	-0.276	0.000	0.000	0.000	0.000
261	A	290	SER	0	-0.100	-0.048	35.954	-0.097	-0.097	0.000	0.000	0.000	0.000
262	A	291	ASP	-1	-0.877	-0.926	31.569	-9.057	-9.057	0.000	0.000	0.000	0.000
263	A	292	ILE	0	-0.072	-0.030	30.825	-0.404	-0.404	0.000	0.000	0.000	0.000
264	A	293	PRO	0	-0.080	-0.056	28.423	0.241	0.241	0.000	0.000	0.000	0.000
265	A	294	THR	0	0.017	0.000	26.685	-0.127	-0.127	0.000	0.000	0.000	0.000
266	A	295	SER	0	-0.012	-0.036	21.726	0.072	0.072	0.000	0.000	0.000	0.000
267	A	296	MET	0	-0.033	0.033	17.432	0.291	0.291	0.000	0.000	0.000	0.000
268	A	297	TYR	0	-0.023	-0.033	16.008	0.004	0.004	0.000	0.000	0.000	0.000
269	A	298	VAL	0	-0.031	-0.023	11.280	-0.263	-0.263	0.000	0.000	0.000	0.000
270	A	299	ASP	-1	-0.798	-0.885	7.819	-28.345	-28.345	0.000	0.000	0.000	0.000
271	A	300	TYR	0	-0.072	-0.060	5.939	-2.405	-2.405	0.000	0.000	0.000	0.000
272	A	301	VAL	0	-0.010	-0.006	7.922	2.145	2.145	0.000	0.000	0.000	0.000
274	A	303	VAL	0	0.031	0.022	6.645	3.203	3.203	0.000	0.000	0.000	0.000
276	A	305	GLU	-1	-0.834	-0.909	8.563	-18.519	-18.519	0.000	0.000	0.000	0.000
277	A	306	LYS	1	0.842	0.913	11.361	16.533	16.533	0.000	0.000	0.000	0.000
278	A	307	SER	-1	-0.933	-0.942	11.841	-19.977	-19.977	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:GLN)