FMO DATABASE

FMODB ID: 1V62Z

Calculation Name: 4BTS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BTS

Chain ID: A

ChEMBL ID:

UniProt ID: P06147

Base Structure: X-ray

Registration Date: 2025-10-06

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2245809.645387
FMO2-HF: Nuclear repulsion	2162628.737402
FMO2-HF: Total energy	-83180.907986
FMO2-MP2: Total energy	-83426.996267

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:GLY)

Summations of interaction energy for fragment #1(A:2: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.
473.218	474.873	0.013	-0.891	-0.776	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.941

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	SER	0	-0.070	-0.075	3.323	-12.496	-11.218	0.016	-0.775	-0.519	-0.003
23	A	24	LYS	1	0.958	0.978	3.910	55.747	55.937	0.000	-0.071	-0.119	0.000
28	A	29	LYS	1	0.896	0.960	4.072	35.274	35.353	-0.001	-0.018	-0.060	0.000
29	A	30	GLY	0	0.030	0.017	4.582	9.543	9.616	-0.001	-0.007	-0.064	0.000
30	A	31	ARG	1	0.827	0.891	4.334	23.310	23.345	-0.001	-0.020	-0.014	0.000
4	A	5	ARG	1	0.908	0.947	5.940	33.338	33.338	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.800	-0.846	9.209	-28.966	-28.966	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.041	0.008	11.149	-0.325	-0.325	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.888	0.945	12.966	19.051	19.051	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.042	-0.021	10.965	1.800	1.800	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.957	0.983	13.180	18.896	18.896	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.914	0.960	16.491	14.521	14.521	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.940	0.965	20.176	13.343	13.343	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.047	0.007	22.528	0.161	0.161	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.064	0.043	25.708	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.063	0.052	24.718	0.255	0.255	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.014	0.009	24.053	-0.389	-0.389	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.982	0.975	18.719	14.443	14.443	0.000	0.000	0.000	0.000
17	A	18	MET	0	0.029	0.027	17.666	0.906	0.906	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.005	0.010	18.189	-0.667	-0.667	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.024	-0.032	12.573	-0.538	-0.538	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.104	0.058	15.930	-0.786	-0.786	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.829	0.913	12.330	22.806	22.806	0.000	0.000	0.000	0.000
22	A	23	LYS	1	1.043	1.017	8.962	24.915	24.915	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.965	0.979	7.616	23.146	23.146	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.040	0.014	6.257	-3.888	-3.888	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.011	-0.008	7.338	-0.738	-0.738	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.775	-0.863	7.778	-28.485	-28.485	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.068	0.034	5.229	2.511	2.511	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.029	0.019	8.000	1.425	1.425	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.012	-0.001	11.610	0.092	0.092	0.000	0.000	0.000	0.000
34	A	35	MET	0	0.001	0.006	14.460	1.140	1.140	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.011	-0.008	17.238	0.640	0.640	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.843	0.913	19.920	15.206	15.206	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.029	0.023	23.155	0.065	0.065	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.037	-0.043	25.979	0.171	0.171	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.059	-0.012	28.479	0.199	0.199	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.072	0.032	31.999	0.071	0.071	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.021	0.007	28.290	0.178	0.178	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.047	0.002	31.157	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.059	0.037	29.981	0.032	0.032	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.073	-0.024	25.775	-0.307	-0.307	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.113	0.053	29.460	0.048	0.048	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.758	-0.849	24.552	-12.969	-12.969	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.900	0.956	26.437	9.490	9.490	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.991	1.004	25.648	11.476	11.476	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.796	0.871	20.133	14.005	14.005	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.020	0.002	20.268	-0.552	-0.552	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.961	0.977	15.830	16.820	16.820	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.065	0.048	17.214	-0.323	-0.323	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.049	-0.034	11.099	-1.520	-1.520	0.000	0.000	0.000	0.000
54	A	55	ARG	1	1.039	1.028	13.219	21.196	21.196	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.047	-0.023	11.989	-3.487	-3.487	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.933	0.949	12.267	21.697	21.697	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.074	0.020	14.010	0.654	0.654	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.005	0.012	16.328	0.722	0.722	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.077	0.057	17.900	0.112	0.112	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.019	0.004	16.818	-1.520	-1.520	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.860	0.937	13.907	21.043	21.043	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.068	0.023	16.294	-0.835	-0.835	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.809	0.913	10.403	24.706	24.706	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.077	0.036	16.919	0.420	0.420	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.059	-0.031	15.311	-0.946	-0.946	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.884	0.953	19.134	13.230	13.230	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.018	0.002	22.949	0.023	0.023	0.000	0.000	0.000	0.000
68	A	69	CYS	0	0.014	0.018	25.734	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.817	-0.909	29.181	-9.352	-9.352	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.037	-0.016	28.909	-0.534	-0.534	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.016	-0.005	30.442	0.597	0.597	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.005	-0.003	30.163	-0.338	-0.338	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.031	0.014	34.510	0.238	0.238	0.000	0.000	0.000	0.000
74	A	75	TRP	0	-0.028	-0.017	36.914	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.017	0.006	40.127	0.041	0.041	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.028	-0.050	40.656	0.091	0.091	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.779	-0.855	43.978	-6.557	-6.557	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.037	-0.003	41.363	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.034	-0.001	41.908	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.002	-0.005	35.654	-0.229	-0.229	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.886	0.950	37.441	7.740	7.740	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.900	0.952	32.226	9.330	9.330	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.024	0.006	34.433	0.336	0.336	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.920	0.981	33.480	7.765	7.765	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.038	-0.023	28.074	0.115	0.115	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.011	-0.018	32.157	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.784	-0.886	32.048	-9.716	-9.716	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.040	-0.016	27.192	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.860	0.937	30.464	8.975	8.975	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.038	0.001	31.035	0.092	0.092	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.023	-0.004	23.669	-0.350	-0.350	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.029	0.020	27.550	0.057	0.057	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.042	0.003	21.072	-0.137	-0.137	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.073	0.011	21.541	0.429	0.429	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.078	0.041	24.817	0.016	0.016	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.787	-0.884	22.902	-12.304	-12.304	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.055	-0.009	19.795	-0.277	-0.277	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.013	0.005	23.728	0.028	0.028	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.916	0.955	26.618	11.479	11.479	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.037	-0.032	22.252	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.904	0.940	23.978	9.759	9.759	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.015	-0.016	19.904	-0.489	-0.489	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.022	0.006	22.468	0.341	0.341	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.042	-0.037	19.614	-0.948	-0.948	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.942	0.979	22.188	12.794	12.794	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.008	-0.008	24.228	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.046	-0.014	24.911	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.003	0.003	27.395	0.158	0.158	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.021	-0.021	28.996	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.792	-0.883	31.751	-8.363	-8.363	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.033	-0.012	33.240	-0.249	-0.249	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.805	-0.901	36.598	-7.654	-7.654	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.028	0.002	39.384	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.004	0.005	42.299	0.142	0.142	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.035	0.008	39.649	0.138	0.138	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.029	-0.019	37.783	0.097	0.097	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.855	0.910	43.783	6.697	6.697	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.940	-0.966	46.077	-6.775	-6.775	0.000	0.000	0.000	0.000
119	A	120	TRP	0	0.004	-0.005	45.781	0.105	0.105	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.023	-0.018	47.649	0.148	0.148	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.926	0.961	49.474	6.328	6.328	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.045	-0.016	49.624	0.154	0.154	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.057	-0.027	50.475	0.223	0.223	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.033	-0.070	49.656	0.176	0.176	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.016	0.006	54.524	0.127	0.127	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.013	0.004	53.291	0.090	0.090	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.768	-0.867	51.772	-6.425	-6.425	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.001	0.000	48.155	0.056	0.056	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.005	0.006	49.470	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.046	-0.011	50.272	0.009	0.009	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.962	0.972	52.867	6.067	6.067	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.979	0.986	55.649	5.330	5.330	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.853	-0.935	58.048	-5.329	-5.329	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.813	0.891	53.509	5.938	5.938	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.010	-0.005	56.676	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.023	-0.014	56.172	0.070	0.070	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.017	-0.009	59.329	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.009	0.006	61.608	0.043	0.043	0.000	0.000	0.000	0.000
139	A	140	ASN	0	0.057	0.016	63.636	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.950	0.987	66.785	4.764	4.764	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.732	-0.863	67.364	-4.595	-4.595	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.904	0.928	69.290	4.418	4.418	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.033	0.038	65.383	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	145	ARG	1	1.026	1.011	60.085	5.214	5.214	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.039	-0.047	60.809	-0.109	-0.109	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.074	0.048	60.500	-0.124	-0.124	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.011	-0.013	62.021	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.879	0.956	56.912	5.607	5.607	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.830	0.914	55.381	5.668	5.668	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.050	0.026	58.376	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.880	0.933	60.347	5.060	5.060	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.887	0.969	54.047	5.909	5.909	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.052	0.011	56.223	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.929	0.968	57.303	5.033	5.033	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.014	0.023	55.955	0.051	0.051	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.051	-0.008	50.166	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.030	0.011	53.095	0.105	0.105	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.008	0.008	47.907	-0.127	-0.127	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.804	-0.909	45.369	-6.966	-6.966	0.000	0.000	0.000	0.000
160	A	161	LYS	1	1.022	1.000	48.732	5.900	5.900	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.020	0.008	44.524	0.038	0.038	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.016	0.016	43.681	-0.157	-0.157	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.787	-0.868	45.838	-6.155	-6.155	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.931	-0.970	47.667	-6.520	-6.520	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.029	-0.009	40.928	-0.262	-0.262	0.000	0.000	0.000	0.000
166	A	167	PHE	0	-0.011	-0.014	44.310	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.020	-0.002	46.268	0.020	0.020	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.076	-0.045	44.760	0.047	0.047	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.017	0.003	44.097	-0.116	-0.116	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.809	0.888	37.634	7.978	7.978	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.017	0.019	39.280	0.095	0.095	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.017	-0.007	35.746	-0.314	-0.314	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.040	0.014	33.924	0.151	0.151	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.004	0.034	30.428	-0.467	-0.467	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.041	0.005	25.050	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.060	-0.006	27.371	-0.265	-0.265	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.036	-0.018	24.107	-0.449	-0.449	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.979	0.977	18.304	16.286	16.286	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.086	0.048	20.293	-0.594	-0.594	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.052	0.025	16.249	-0.318	-0.318	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.160	-0.092	13.961	-1.648	-1.648	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.094	0.033	17.512	-0.383	-0.383	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.001	0.022	19.967	0.501	0.501	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.912	0.960	21.402	12.059	12.059	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.013	0.000	24.079	-0.477	-0.477	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.777	-0.901	26.515	-10.715	-10.715	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.017	-0.026	28.397	-0.451	-0.451	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.046	-0.030	31.055	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.026	0.003	34.504	-0.192	-0.192	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.061	-0.027	34.343	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.698	-0.835	37.999	-7.470	-7.470	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.049	0.016	41.054	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.878	0.918	41.508	7.070	7.070	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.818	-0.888	34.934	-9.263	-9.263	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.013	-0.001	38.526	-0.129	-0.129	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.764	-0.857	40.732	-7.080	-7.080	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.021	-0.007	34.350	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.016	-0.013	32.444	-0.166	-0.166	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.001	0.010	37.409	-0.101	-0.101	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.907	0.936	40.486	7.242	7.242	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.924	0.982	35.419	8.820	8.820	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.047	-0.027	35.211	-0.084	-0.084	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.024	-0.011	37.779	0.108	0.108	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.002	-0.019	39.593	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.879	0.947	31.838	9.733	9.733	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.856	0.922	37.950	7.974	7.974	0.000	0.000	0.000	0.000
207	A	208	LYS	0	0.083	0.081	40.820	-0.463	-0.463	0.000	0.000	0.000	0.000

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