FMO DATABASE

FMODB ID: LV9J9

Calculation Name: 3JVB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3JVB

Chain ID: A

ChEMBL ID:

UniProt ID: O37157

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2344711.07238
FMO2-HF: Nuclear repulsion	2254270.941298
FMO2-HF: Total energy	-90440.131082
FMO2-MP2: Total energy	-90704.970531

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:10:GLY)

Summations of interaction energy for fragment #1(A:10: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.
-6.7310000000001	-4.415	1.965	-2.271	-2.009	-0.021

Interaction energy analysis for fragmet #1(A:10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.905

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	12	THR	0	0.008	-0.008	3.843	1.232	2.063	-0.011	-0.323	-0.497	-0.001
13	A	22	ASN	0	0.053	0.027	2.516	-13.234	-11.790	1.979	-1.927	-1.496	-0.020
14	A	23	LEU	0	0.103	0.051	4.976	-2.232	-2.193	-0.001	-0.004	-0.033	0.000
16	A	25	GLY	0	-0.022	-0.018	4.129	-0.389	-0.350	-0.001	-0.014	-0.024	0.000
17	A	26	VAL	0	0.002	0.004	5.084	2.606	2.569	-0.001	-0.003	0.041	0.000
4	A	13	TYR	-1	-0.824	-0.889	5.361	-38.946	-38.946	0.000	0.000	0.000	0.000
5	A	14	VAL	0	-0.014	-0.024	9.440	0.527	0.527	0.000	0.000	0.000	0.000
6	A	15	TYR	0	0.023	0.020	11.508	0.471	0.471	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.851	-0.927	15.984	-15.256	-15.256	0.000	0.000	0.000	0.000
8	A	17	ASN	0	-0.032	-0.017	18.295	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.945	0.988	16.166	16.672	16.672	0.000	0.000	0.000	0.000
10	A	19	TYR	0	0.032	0.008	12.071	-0.948	-0.948	0.000	0.000	0.000	0.000
11	A	20	TRP	0	-0.024	-0.002	10.045	0.280	0.280	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.944	0.964	5.782	31.844	31.844	0.000	0.000	0.000	0.000
15	A	24	GLY	0	0.059	0.031	7.050	1.465	1.465	0.000	0.000	0.000	0.000
18	A	27	ILE	0	0.029	0.005	8.149	2.351	2.351	0.000	0.000	0.000	0.000
19	A	28	LYS	1	0.936	0.980	5.913	44.158	44.158	0.000	0.000	0.000	0.000
20	A	29	ASN	0	0.011	-0.003	8.323	0.279	0.279	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.005	-0.002	10.663	1.984	1.984	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.942	0.956	13.063	20.484	20.484	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.895	0.936	11.823	22.862	22.862	0.000	0.000	0.000	0.000
24	A	33	ARG	1	0.958	0.980	14.685	16.871	16.871	0.000	0.000	0.000	0.000
25	A	34	LYS	1	0.905	0.944	16.915	17.520	17.520	0.000	0.000	0.000	0.000
26	A	35	HIS	0	0.004	0.033	17.366	0.471	0.471	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.744	-0.873	16.574	-18.345	-18.345	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.915	-0.935	20.142	-11.834	-11.834	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.844	-0.909	22.589	-11.244	-11.244	0.000	0.000	0.000	0.000
30	A	39	GLN	0	-0.041	-0.038	18.561	0.501	0.501	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.898	-0.934	23.375	-11.062	-11.062	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.716	0.825	26.118	12.300	12.300	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.000	0.002	25.217	0.345	0.345	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.935	-0.952	25.256	-12.057	-12.057	0.000	0.000	0.000	0.000
35	A	44	ARG	1	0.938	0.964	27.963	9.539	9.539	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.971	-0.973	30.837	-9.728	-9.728	0.000	0.000	0.000	0.000
37	A	46	PHE	0	0.020	0.009	25.633	0.180	0.180	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.765	-0.878	31.047	-8.924	-8.924	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.134	-0.084	32.937	0.405	0.405	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.018	-0.016	32.690	0.309	0.309	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.884	-0.946	31.249	-9.996	-9.996	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.705	0.859	34.768	8.958	8.958	0.000	0.000	0.000	0.000
43	A	52	TYR	0	-0.081	-0.032	37.705	0.356	0.356	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.017	0.007	36.931	-0.194	-0.194	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.019	-0.011	35.542	0.184	0.184	0.000	0.000	0.000	0.000
46	A	55	ALA	0	-0.006	0.001	37.905	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.906	-0.958	34.561	-9.441	-9.441	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.817	-0.914	36.732	-8.045	-8.045	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.016	0.015	37.939	-0.163	-0.163	0.000	0.000	0.000	0.000
50	A	59	PHE	0	-0.039	-0.027	39.434	0.040	0.040	0.000	0.000	0.000	0.000
51	A	60	CYS	0	-0.091	-0.039	33.991	-0.188	-0.188	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.062	0.049	34.350	-0.287	-0.287	0.000	0.000	0.000	0.000
53	A	62	PRO	0	-0.025	-0.025	35.173	0.124	0.124	0.000	0.000	0.000	0.000
54	A	63	GLY	0	0.024	0.017	36.985	0.231	0.231	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.857	0.917	38.795	7.496	7.496	0.000	0.000	0.000	0.000
56	A	65	ASN	0	0.008	-0.012	38.334	0.238	0.238	0.000	0.000	0.000	0.000
57	A	66	GLN	0	-0.042	-0.042	41.814	-0.127	-0.127	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.852	0.928	44.872	7.147	7.147	0.000	0.000	0.000	0.000
59	A	68	LEU	0	0.059	0.046	46.577	0.037	0.037	0.000	0.000	0.000	0.000
60	A	69	THR	0	-0.027	-0.023	48.686	0.046	0.046	0.000	0.000	0.000	0.000
61	A	70	LEU	0	-0.024	-0.006	51.063	0.093	0.093	0.000	0.000	0.000	0.000
62	A	71	PHE	0	0.009	0.002	54.794	0.086	0.086	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.847	0.906	50.578	6.199	6.199	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.804	-0.896	56.305	-5.279	-5.279	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.014	-0.016	57.354	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	75	ARG	1	0.768	0.862	59.302	5.237	5.237	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.034	-0.020	60.000	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.037	-0.018	58.087	0.109	0.109	0.000	0.000	0.000	0.000
69	A	78	LYS	1	0.862	0.926	61.566	4.909	4.909	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.063	0.041	61.455	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.810	-0.888	61.435	-4.972	-4.972	0.000	0.000	0.000	0.000
72	A	81	THR	0	-0.095	-0.058	62.249	0.093	0.093	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.002	0.001	57.289	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.854	0.915	60.731	5.122	5.122	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.003	0.016	60.605	-0.112	-0.112	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.040	-0.015	56.371	0.022	0.022	0.000	0.000	0.000	0.000
77	A	86	VAL	0	-0.015	-0.012	58.499	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	87	ASN	0	0.014	0.000	60.924	0.018	0.018	0.000	0.000	0.000	0.000
79	A	88	TRP	0	-0.006	0.009	56.805	0.062	0.062	0.000	0.000	0.000	0.000
80	A	89	SER	0	0.124	0.064	64.544	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.088	0.022	63.898	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	91	LYS	1	0.904	0.950	63.880	4.671	4.671	0.000	0.000	0.000	0.000
83	A	92	GLU	-1	-0.813	-0.871	64.048	-5.013	-5.013	0.000	0.000	0.000	0.000
84	A	93	PHE	0	0.014	0.007	56.714	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	94	LEU	0	0.012	0.023	59.698	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.739	0.843	60.585	5.085	5.085	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.809	-0.876	58.168	-5.496	-5.496	0.000	0.000	0.000	0.000
88	A	97	THR	0	0.005	-0.018	55.066	-0.124	-0.124	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.025	-0.015	55.956	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.036	-0.042	57.236	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.805	0.893	54.108	5.735	5.735	0.000	0.000	0.000	0.000
92	A	101	PHE	0	0.041	0.025	49.339	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	102	MET	0	-0.048	-0.011	52.678	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-1.012	-1.008	54.620	-5.998	-5.998	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.843	-0.909	48.751	-6.776	-6.776	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.017	-0.019	49.507	-0.179	-0.179	0.000	0.000	0.000	0.000
97	A	106	PHE	0	-0.075	-0.019	50.432	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	107	PRO	0	-0.068	-0.032	50.495	0.009	0.009	0.000	0.000	0.000	0.000
99	A	108	ILE	0	0.043	0.005	49.629	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.061	-0.022	46.302	0.070	0.070	0.000	0.000	0.000	0.000
101	A	110	ASN	0	-0.026	-0.031	43.990	0.041	0.041	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.870	-0.925	47.150	-6.509	-6.509	0.000	0.000	0.000	0.000
103	A	112	GLN	0	-0.042	-0.043	46.122	-0.166	-0.166	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.845	-0.892	46.250	-6.897	-6.897	0.000	0.000	0.000	0.000
105	A	114	VAL	0	-0.002	-0.007	46.455	-0.165	-0.165	0.000	0.000	0.000	0.000
106	A	115	MET	0	-0.069	-0.027	40.830	0.012	0.012	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.726	-0.838	46.550	-6.653	-6.653	0.000	0.000	0.000	0.000
108	A	117	VAL	0	-0.044	-0.022	47.989	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	118	PHE	0	0.042	0.010	45.342	0.067	0.067	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.013	0.012	49.103	0.005	0.005	0.000	0.000	0.000	0.000
111	A	120	VAL	0	-0.033	-0.018	46.423	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.004	0.011	49.598	0.093	0.093	0.000	0.000	0.000	0.000
113	A	122	ASN	0	-0.017	-0.021	45.709	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	123	MET	0	-0.015	0.006	49.084	0.191	0.191	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.913	0.943	47.261	6.538	6.538	0.000	0.000	0.000	0.000
116	A	125	SER	0	0.051	0.027	50.873	0.177	0.177	0.000	0.000	0.000	0.000
117	A	126	THR	0	-0.063	-0.064	52.520	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	127	LYS	1	0.847	0.933	54.792	5.515	5.515	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.038	0.026	51.245	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	129	ASN	0	-0.049	-0.051	50.507	0.105	0.105	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.861	0.954	51.776	5.686	5.686	0.000	0.000	0.000	0.000
122	A	131	CYS	0	-0.053	-0.039	49.792	-0.173	-0.173	0.000	0.000	0.000	0.000
123	A	132	PHE	0	0.014	0.017	50.952	0.083	0.083	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.855	0.913	46.693	6.633	6.633	0.000	0.000	0.000	0.000
125	A	134	PHE	0	0.017	0.004	49.502	0.153	0.153	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.039	-0.013	51.516	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	136	ALA	0	0.014	-0.001	52.878	0.080	0.080	0.000	0.000	0.000	0.000
128	A	137	GLN	0	0.038	0.015	54.842	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	138	HIS	0	0.041	0.034	53.985	0.011	0.011	0.000	0.000	0.000	0.000
130	A	139	ALA	0	0.003	0.009	57.856	0.037	0.037	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.007	0.004	54.791	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.921	0.955	59.497	5.171	5.171	0.000	0.000	0.000	0.000
133	A	142	CYS	0	-0.039	0.010	63.275	0.017	0.017	0.000	0.000	0.000	0.000
134	A	143	ASP	-1	-0.843	-0.930	66.224	-4.526	-4.526	0.000	0.000	0.000	0.000
135	A	144	PRO	0	-0.034	-0.036	69.300	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.916	-0.946	70.914	-4.359	-4.359	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.089	-0.039	67.116	0.031	0.031	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.009	0.000	69.414	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	148	PRO	0	-0.032	0.006	65.766	0.053	0.053	0.000	0.000	0.000	0.000
140	A	149	HIS	0	0.010	0.001	67.683	0.059	0.059	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.774	-0.874	66.607	-4.993	-4.993	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.074	-0.046	65.472	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	152	ILE	0	-0.003	0.017	61.754	0.085	0.085	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.839	0.886	64.627	4.829	4.829	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.027	0.003	58.510	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.009	-0.012	61.132	0.048	0.048	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.950	-0.970	57.890	-5.578	-5.578	0.000	0.000	0.000	0.000
148	A	157	PRO	0	-0.032	0.003	55.277	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	158	SER	0	0.029	0.012	50.713	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	159	TYR	0	0.031	-0.002	49.509	0.040	0.040	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.002	0.008	47.680	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.016	0.021	44.296	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.032	-0.021	41.830	0.022	0.022	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.022	-0.033	44.449	0.026	0.026	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.796	-0.877	44.190	-7.208	-7.208	0.000	0.000	0.000	0.000
156	A	165	TYR	0	-0.047	-0.027	46.784	-0.104	-0.104	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.838	0.911	40.354	7.722	7.722	0.000	0.000	0.000	0.000
158	A	167	ILE	0	0.000	-0.002	48.063	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	168	SER	0	-0.072	-0.058	48.373	0.058	0.058	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.059	-0.048	50.096	0.152	0.152	0.000	0.000	0.000	0.000
161	A	170	ALA	-1	-0.947	-0.941	51.349	-5.991	-5.991	0.000	0.000	0.000	0.000
162	A	186	THR	0	0.060	0.013	57.332	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	187	ASN	0	-0.031	-0.017	59.258	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	188	SER	0	0.020	-0.009	61.318	0.046	0.046	0.000	0.000	0.000	0.000
165	A	189	PHE	0	0.052	0.030	62.846	0.008	0.008	0.000	0.000	0.000	0.000
166	A	190	GLU	-1	-0.938	-0.983	63.722	-4.600	-4.600	0.000	0.000	0.000	0.000
167	A	191	HIS	0	0.013	0.012	63.697	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	192	PHE	0	0.020	0.021	57.856	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	193	ILE	0	0.012	0.010	63.098	0.006	0.006	0.000	0.000	0.000	0.000
170	A	194	ASN	0	-0.023	-0.011	63.279	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.883	0.930	60.637	5.208	5.208	0.000	0.000	0.000	0.000
172	A	196	VAL	0	0.022	0.015	63.921	0.018	0.018	0.000	0.000	0.000	0.000
173	A	197	ILE	0	-0.026	0.002	65.305	0.021	0.021	0.000	0.000	0.000	0.000
174	A	198	TRP	0	0.054	0.015	62.764	0.072	0.072	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.803	-0.913	59.282	-5.476	-5.476	0.000	0.000	0.000	0.000
176	A	200	ASN	0	-0.066	-0.040	63.701	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	201	PHE	0	-0.032	-0.007	65.924	0.049	0.049	0.000	0.000	0.000	0.000
178	A	202	TYR	0	-0.047	-0.035	60.286	0.031	0.031	0.000	0.000	0.000	0.000
179	A	203	LYS	0	-0.020	-0.002	60.697	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	204	PRO	0	-0.004	0.019	56.677	0.048	0.048	0.000	0.000	0.000	0.000
181	A	205	ILE	0	0.013	0.014	59.154	0.026	0.026	0.000	0.000	0.000	0.000
182	A	206	VAL	0	0.005	-0.016	54.991	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	207	TYR	0	-0.028	-0.024	58.357	0.068	0.068	0.000	0.000	0.000	0.000
184	A	208	ILE	0	0.011	-0.011	53.523	-0.129	-0.129	0.000	0.000	0.000	0.000
185	A	209	GLY	0	0.037	0.015	56.508	0.138	0.138	0.000	0.000	0.000	0.000
186	A	210	THR	0	-0.046	-0.014	54.789	-0.106	-0.106	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.822	-0.904	52.552	-6.051	-6.051	0.000	0.000	0.000	0.000
188	A	212	SER	0	-0.033	-0.040	55.980	0.040	0.040	0.000	0.000	0.000	0.000
189	A	213	ALA	0	-0.009	-0.009	57.462	0.086	0.086	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.919	-0.964	58.407	-5.358	-5.358	0.000	0.000	0.000	0.000
191	A	215	ASP	-1	-0.852	-0.927	61.052	-5.058	-5.058	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.746	-0.837	56.888	-5.738	-5.738	0.000	0.000	0.000	0.000
193	A	217	GLU	-1	-0.830	-0.876	58.766	-5.316	-5.316	0.000	0.000	0.000	0.000
194	A	218	VAL	0	-0.018	-0.004	54.124	-0.126	-0.126	0.000	0.000	0.000	0.000
195	A	219	LEU	0	-0.022	-0.011	52.521	0.095	0.095	0.000	0.000	0.000	0.000
196	A	220	PHE	0	0.033	-0.006	53.320	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	221	GLU	-1	-0.859	-0.915	48.156	-6.661	-6.661	0.000	0.000	0.000	0.000
198	A	222	VAL	0	0.023	0.035	51.675	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	223	SER	0	-0.016	-0.024	49.245	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	224	LEU	0	0.021	0.027	50.962	0.015	0.015	0.000	0.000	0.000	0.000
201	A	225	VAL	0	-0.029	-0.020	43.997	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	226	PHE	0	0.049	0.029	47.266	0.028	0.028	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.792	0.903	39.057	7.986	7.986	0.000	0.000	0.000	0.000
204	A	228	ILE	0	-0.007	0.005	43.398	0.129	0.129	0.000	0.000	0.000	0.000
205	A	229	LYS	1	0.838	0.896	41.390	7.086	7.086	0.000	0.000	0.000	0.000
206	A	230	GLU	-1	-0.833	-0.905	41.665	-7.368	-7.368	0.000	0.000	0.000	0.000
207	A	231	PHE	0	-0.043	-0.029	41.252	-0.243	-0.243	0.000	0.000	0.000	0.000
208	A	232	ALA	0	0.010	0.011	40.374	0.146	0.146	0.000	0.000	0.000	0.000
209	A	233	PRO	0	-0.023	-0.003	40.667	-0.179	-0.179	0.000	0.000	0.000	0.000
210	A	234	ASP	-1	-0.948	-0.971	37.234	-8.771	-8.771	0.000	0.000	0.000	0.000
211	A	235	ALA	0	-0.014	-0.019	39.748	0.129	0.129	0.000	0.000	0.000	0.000
212	A	236	PRO	0	-0.042	-0.004	41.742	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	237	LEU	0	0.015	0.008	42.898	0.177	0.177	0.000	0.000	0.000	0.000
214	A	238	PHE	0	-0.022	-0.014	44.985	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	239	SER	0	-0.008	-0.008	47.846	0.092	0.092	0.000	0.000	0.000	0.000
216	A	240	GLY	0	-0.006	0.014	50.730	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	241	PRO	0	-0.054	-0.040	54.186	0.059	0.059	0.000	0.000	0.000	0.000
218	A	242	ALA	0	-0.003	-0.006	50.383	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	243	TYR	-1	-0.928	-0.958	45.834	-6.105	-6.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLY)