FMO DATABASE

FMODB ID: 7YL3K

Calculation Name: 2BID-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BID

Chain ID: A

ChEMBL ID:

UniProt ID: P55957

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2061853.441638
FMO2-HF: Nuclear repulsion	1983181.554297
FMO2-HF: Total energy	-78671.887341
FMO2-MP2: Total energy	-78898.181041

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-101.001	-99.663	0.011	-0.793	-0.556	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.909

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	MET	0	-0.037	-0.027	3.603	-12.080	-10.742	0.011	-0.793	-0.556	-0.005
4	A	4	ASP	-1	-0.892	-0.936	5.883	-26.525	-26.525	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.009	-0.001	6.245	-1.264	-1.264	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.887	-0.928	8.209	-25.102	-25.102	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.077	-0.038	9.119	2.154	2.154	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.034	-0.021	10.917	-0.844	-0.844	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.000	-0.004	13.630	1.250	1.250	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.024	0.000	14.022	-1.557	-1.557	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.046	-0.022	15.771	1.175	1.175	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.038	0.011	18.792	-0.445	-0.445	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.046	-0.003	21.681	0.464	0.464	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.860	0.905	24.484	11.059	11.059	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.874	-0.936	27.507	-11.084	-11.084	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.834	-0.913	30.149	-10.166	-10.166	0.000	0.000	0.000	0.000
17	A	17	CYS	0	0.050	0.045	32.742	0.249	0.249	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.013	0.018	32.034	0.280	0.280	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.042	-0.051	33.858	0.122	0.122	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.030	0.009	35.962	0.149	0.149	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.033	0.027	37.878	0.236	0.236	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.021	-0.006	36.380	0.230	0.230	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.025	0.009	40.168	0.239	0.239	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.005	0.003	42.541	0.230	0.230	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.020	0.002	43.639	0.205	0.205	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.040	-0.037	40.236	0.157	0.157	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.013	-0.019	45.573	0.163	0.163	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.045	-0.016	47.906	0.240	0.240	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.054	-0.031	49.104	0.132	0.132	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.045	0.014	49.785	0.082	0.082	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.034	0.014	51.641	0.092	0.092	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.846	-0.886	53.782	-5.777	-5.777	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.048	-0.026	54.997	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.039	-0.033	57.351	0.053	0.053	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.073	0.022	55.685	0.055	0.055	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.934	0.966	54.033	5.725	5.725	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.918	0.975	53.725	5.681	5.681	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.857	-0.948	54.091	-5.752	-5.752	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.012	-0.002	49.616	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.861	-0.926	49.382	-6.361	-6.361	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.053	-0.032	50.212	-0.087	-0.087	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.055	-0.018	47.142	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.034	0.021	45.385	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.086	-0.044	45.453	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.973	-0.989	46.205	-7.047	-7.047	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.075	-0.020	40.928	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.036	0.029	40.300	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.027	-0.030	34.213	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.024	-0.005	31.618	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.038	0.018	31.731	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.045	-0.037	27.488	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.014	-0.005	29.557	0.132	0.132	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.001	0.004	32.601	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.911	-0.967	36.227	-7.939	-7.939	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.015	-0.005	36.046	0.130	0.130	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.088	-0.034	31.164	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.926	-0.970	36.435	-7.739	-7.739	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.934	-0.964	40.208	-7.307	-7.307	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.049	-0.003	43.541	0.247	0.247	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.034	-0.029	44.814	0.060	0.060	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.033	0.007	41.424	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.990	-0.990	44.179	-6.691	-6.691	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.055	0.040	46.117	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.037	-0.038	47.058	0.089	0.089	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.001	1.010	49.362	6.151	6.151	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.015	-0.001	52.578	0.077	0.077	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.005	-0.002	54.984	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.053	0.024	49.077	0.074	0.074	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.012	0.000	54.384	0.096	0.096	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.983	0.981	51.855	5.913	5.913	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.010	-0.013	53.847	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.004	0.000	54.166	0.074	0.074	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.873	0.924	53.079	5.589	5.589	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.052	0.039	47.817	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.876	-0.931	47.341	-6.746	-6.746	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.051	-0.030	46.964	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.904	-0.944	44.554	-6.915	-6.915	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.094	-0.045	42.362	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.885	-0.931	39.870	-7.927	-7.927	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.044	-0.037	38.280	-0.288	-0.288	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.002	-0.015	32.070	0.273	0.273	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.881	-0.952	36.444	-7.919	-7.919	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.837	-0.908	38.900	-7.300	-7.300	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.025	-0.007	37.085	0.110	0.110	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.021	-0.014	34.616	0.074	0.074	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.883	0.936	39.100	7.294	7.294	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.027	-0.005	42.631	0.222	0.222	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.001	0.012	38.868	0.160	0.160	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.002	-0.003	41.492	0.104	0.104	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.892	0.935	43.139	6.421	6.421	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.012	0.012	45.805	0.202	0.202	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.015	0.006	43.179	0.158	0.158	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.001	0.017	46.067	0.093	0.093	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.000	0.002	47.530	0.237	0.237	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.016	0.004	48.749	0.146	0.146	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.033	0.025	49.149	0.104	0.104	0.000	0.000	0.000	0.000
97	A	97	ASP	0	-0.019	-0.050	50.098	0.090	0.090	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.135	-0.072	53.038	0.159	0.159	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.005	-0.009	50.765	0.122	0.122	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.783	-0.870	52.161	-6.196	-6.196	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.921	0.956	54.945	5.422	5.422	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.078	-0.018	57.862	0.127	0.127	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.007	0.011	56.645	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.016	-0.002	54.597	0.086	0.086	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.001	-0.017	57.935	0.030	0.030	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.019	0.023	59.214	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.020	0.004	52.103	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.053	0.009	54.123	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.013	0.017	55.144	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.030	0.015	56.205	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.023	0.024	48.721	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.059	0.016	52.257	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.107	-0.051	54.508	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.006	0.005	50.586	0.089	0.089	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.040	-0.020	48.002	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.928	0.965	50.776	5.587	5.587	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.038	0.016	51.300	0.125	0.125	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.089	-0.043	52.639	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.038	0.010	49.996	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.943	0.989	49.295	6.041	6.041	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.013	0.014	47.773	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.927	-0.969	43.680	-7.405	-7.405	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.957	-0.972	43.214	-7.567	-7.567	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.903	-0.978	44.691	-6.601	-6.601	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.920	0.953	42.736	7.307	7.307	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.002	-0.004	39.375	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.912	0.961	39.215	7.809	7.809	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.843	-0.915	44.249	-6.608	-6.608	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.044	-0.022	43.432	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.006	0.006	40.311	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.025	-0.023	41.817	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.003	-0.013	44.594	0.033	0.033	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.043	-0.013	40.477	0.040	0.040	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.846	-0.913	37.912	-8.490	-8.490	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.055	-0.024	42.381	0.141	0.141	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.033	-0.012	45.864	0.083	0.083	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.003	-0.023	39.513	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.056	-0.015	42.469	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.044	-0.006	44.029	0.053	0.053	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.060	-0.028	43.084	0.109	0.109	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.018	-0.015	40.974	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.965	0.987	34.155	8.856	8.856	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.967	-0.989	33.367	-9.393	-9.393	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.002	0.011	32.014	-0.155	-0.155	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.823	-0.938	29.525	-10.774	-10.774	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.783	0.883	33.133	9.228	9.228	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.933	-0.958	30.000	-10.232	-10.232	0.000	0.000	0.000	0.000
148	A	148	LYS	1	1.003	0.993	34.043	9.324	9.324	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.053	0.025	37.147	0.115	0.115	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.006	0.009	36.125	0.262	0.262	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.016	-0.005	35.316	0.168	0.168	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.038	0.015	39.695	0.172	0.172	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.028	0.014	42.103	0.226	0.226	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.025	0.010	41.715	0.137	0.137	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.013	0.023	38.661	0.111	0.111	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.023	0.002	43.343	0.150	0.150	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.070	-0.032	46.469	0.180	0.180	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.015	0.004	45.457	0.139	0.139	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.890	0.928	43.250	7.487	7.487	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.866	0.907	48.473	6.530	6.530	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.012	0.008	50.747	0.159	0.159	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.013	-0.006	50.864	0.115	0.115	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.013	-0.012	52.849	0.132	0.132	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.020	-0.008	55.290	0.093	0.093	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.090	-0.059	55.823	0.126	0.126	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.069	0.052	54.714	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.039	-0.031	54.885	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.013	0.016	51.800	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.001	0.014	50.588	-0.165	-0.165	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.990	0.982	47.654	6.470	6.470	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.762	-0.862	46.366	-6.962	-6.962	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.014	0.021	46.174	-0.179	-0.179	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.016	-0.011	44.088	-0.151	-0.151	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.044	0.018	41.866	-0.320	-0.320	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.055	-0.055	41.413	-0.176	-0.176	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.019	-0.030	40.612	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.022	0.019	36.764	-0.200	-0.200	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.013	-0.007	36.698	-0.499	-0.499	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.022	-0.003	36.595	-0.240	-0.240	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.000	0.010	33.770	-0.199	-0.199	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.027	-0.025	32.635	-0.452	-0.452	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.047	-0.005	31.798	-0.181	-0.181	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.025	-0.030	29.612	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.050	0.038	29.292	-0.329	-0.329	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.954	1.005	26.843	11.410	11.410	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.006	-0.015	26.548	0.139	0.139	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.044	0.030	29.238	0.091	0.091	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.013	0.005	32.525	0.251	0.251	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.987	0.989	25.755	11.692	11.692	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.017	-0.009	32.368	0.028	0.028	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.004	0.016	33.982	0.213	0.213	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.017	0.023	35.691	0.247	0.247	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.810	0.891	31.881	9.440	9.440	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.024	-0.020	35.641	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.040	0.012	38.467	0.217	0.217	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.078	-0.038	41.031	0.205	0.205	0.000	0.000	0.000	0.000
197	A	197	ASP	-2	-1.789	-1.891	37.583	-16.225	-16.225	0.000	0.000	0.000	0.000

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