FMO DATABASE

FMODB ID: KVMV3

Calculation Name: 3L77-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3L77

Chain ID: A

ChEMBL ID:

UniProt ID: C6A190

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3003416.722653
FMO2-HF: Nuclear repulsion	2912245.793316
FMO2-HF: Total energy	-91170.929337
FMO2-MP2: Total energy	-91440.465926

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:0:GLU)

Summations of interaction energy for fragment #1(A:0:GLU)

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.
7.991	9.762	0.014	-0.764	-1.021	0.002

Interaction energy analysis for fragmet #1(A:0:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.038

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	2	LYS	1	0.875	0.948	3.345	14.323	16.094	0.014	-0.764	-1.021	0.002
4	A	3	VAL	0	0.034	0.023	6.588	1.337	1.337	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.003	0.001	10.293	0.141	0.141	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.009	0.000	13.080	0.314	0.314	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.019	-0.003	15.958	0.072	0.072	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.043	0.027	19.341	0.109	0.109	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.007	-0.010	23.176	0.032	0.032	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.012	0.004	21.223	0.041	0.041	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.001	0.008	22.996	0.031	0.031	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.913	0.936	25.683	0.462	0.462	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.002	0.004	25.811	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.065	0.025	22.704	0.006	0.006	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.068	0.041	21.418	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.807	-0.893	20.279	-0.427	-0.427	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.017	-0.011	20.154	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.037	0.004	16.486	0.009	0.009	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.012	0.012	15.866	-0.125	-0.125	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.755	0.823	15.272	0.231	0.231	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.057	-0.026	15.605	0.105	0.105	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.009	-0.002	11.542	0.048	0.048	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.013	0.011	10.461	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.871	0.928	10.617	0.339	0.339	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.870	-0.918	7.971	-0.348	-0.348	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.020	-0.007	6.056	-0.483	-0.483	0.000	0.000	0.000	0.000
27	A	26	TYR	0	-0.081	-0.038	6.409	-1.491	-1.491	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.022	0.023	8.461	0.827	0.827	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.030	-0.023	10.078	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.043	0.015	13.816	0.161	0.161	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.021	-0.010	16.922	0.038	0.038	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.090	0.028	19.973	0.065	0.065	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.046	-0.042	23.506	0.019	0.019	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.962	0.993	26.961	0.452	0.452	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.049	-0.013	29.420	0.021	0.021	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.105	0.036	26.396	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.815	-0.910	26.582	-0.338	-0.338	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.742	0.872	25.841	0.351	0.351	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.014	-0.003	22.778	0.007	0.007	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.843	-0.897	22.187	-0.311	-0.311	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.911	0.951	22.863	0.178	0.178	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.040	-0.015	19.557	0.044	0.044	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.007	0.004	18.444	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.003	-0.023	18.173	0.029	0.029	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.826	-0.870	19.525	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.011	-0.018	15.288	0.070	0.070	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.024	-0.009	14.605	0.008	0.008	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.067	-0.021	15.133	0.136	0.136	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.927	-0.973	16.330	0.460	0.460	0.000	0.000	0.000	0.000
50	A	49	GLN	0	-0.104	-0.059	12.542	0.063	0.063	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.024	0.035	11.363	0.114	0.114	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.039	-0.004	8.965	0.020	0.020	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.809	-0.897	9.698	-1.706	-1.706	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.028	-0.012	11.896	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.001	0.007	15.065	0.109	0.109	0.000	0.000	0.000	0.000
56	A	55	TYR	0	0.008	-0.001	17.717	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	56	HIS	0	-0.008	-0.006	21.111	0.057	0.057	0.000	0.000	0.000	0.000
58	A	57	HIS	0	-0.018	-0.008	24.217	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.007	0.000	24.315	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.819	-0.891	27.910	-0.459	-0.459	0.000	0.000	0.000	0.000
61	A	60	VAL	0	0.015	0.005	27.408	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.033	-0.034	30.299	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.877	0.942	32.802	0.461	0.461	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.011	0.006	31.595	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.768	-0.905	30.337	-0.577	-0.577	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.031	-0.013	29.139	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.012	-0.010	25.694	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.904	-0.941	25.524	-0.816	-0.816	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.809	-0.892	25.895	-0.777	-0.777	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.026	-0.014	21.023	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.009	-0.013	21.281	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.849	0.921	20.635	0.646	0.646	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.831	0.908	21.190	0.732	0.732	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.019	-0.010	16.688	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.015	-0.011	16.307	-0.187	-0.187	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.904	-0.937	16.694	-1.019	-1.019	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.759	0.873	13.099	1.492	1.492	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.024	-0.031	11.539	0.014	0.014	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.025	0.038	11.651	-0.476	-0.476	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.791	-0.844	12.295	-2.369	-2.369	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.001	-0.004	11.417	-0.486	-0.486	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.837	-0.903	8.275	-7.353	-7.353	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.016	-0.005	11.036	0.400	0.400	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.002	0.007	13.592	0.077	0.077	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.012	0.008	16.723	0.112	0.112	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.014	0.003	19.400	0.083	0.083	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.008	-0.014	22.678	0.092	0.092	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.062	-0.016	24.368	0.076	0.076	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.045	0.008	27.368	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.090	-0.030	30.563	0.018	0.018	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.037	-0.010	33.976	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	91	TYR	0	-0.088	-0.061	37.063	0.019	0.019	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.048	-0.023	37.120	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.897	0.931	42.825	0.245	0.245	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.839	0.893	46.265	0.178	0.178	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.005	-0.012	45.309	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.778	-0.864	48.766	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.952	-0.970	50.045	-0.178	-0.178	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.124	-0.049	43.314	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	99	SER	0	0.023	-0.008	46.292	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.813	-0.909	45.773	-0.296	-0.296	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.913	-0.959	44.365	-0.278	-0.278	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.772	-0.847	41.930	-0.272	-0.272	0.000	0.000	0.000	0.000
104	A	103	PHE	0	0.008	-0.001	40.744	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	104	HIS	1	0.869	0.916	40.396	0.309	0.309	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.801	-0.889	36.662	-0.400	-0.400	0.000	0.000	0.000	0.000
107	A	106	MET	0	-0.040	0.017	36.294	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.011	0.004	35.556	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.809	-0.896	35.185	-0.520	-0.520	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.054	-0.021	31.095	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.052	-0.044	31.008	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.003	0.011	31.225	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.009	0.005	31.249	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.044	0.029	30.209	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.004	0.012	26.168	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	115	TRP	0	0.027	0.007	26.582	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.782	0.870	27.677	0.533	0.533	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.025	-0.036	22.549	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.016	-0.012	22.043	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.901	0.958	23.022	0.704	0.704	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.037	-0.006	24.201	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.032	0.007	18.253	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.012	0.019	19.170	-0.190	-0.190	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.862	-0.948	19.825	-1.406	-1.406	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.097	-0.064	15.578	-0.190	-0.190	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.004	-0.004	15.019	-0.262	-0.262	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.831	0.888	15.829	1.149	1.149	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.816	0.891	14.882	2.059	2.059	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.015	-0.022	11.018	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.002	0.006	11.584	-0.439	-0.439	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.012	-0.001	12.657	-0.133	-0.133	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.063	-0.033	13.694	0.339	0.339	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.025	0.008	15.423	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.012	0.000	18.320	0.152	0.152	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.000	-0.006	20.097	0.011	0.011	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.023	-0.010	23.679	0.021	0.021	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.017	-0.036	25.565	0.044	0.044	0.000	0.000	0.000	0.000
138	A	137	SER	0	0.026	-0.008	28.953	0.036	0.036	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.762	-0.872	30.932	-0.349	-0.349	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.036	-0.015	32.593	0.006	0.006	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.044	-0.049	30.953	0.018	0.018	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.006	-0.012	33.869	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.823	0.922	35.785	0.307	0.307	0.000	0.000	0.000	0.000
144	A	143	LEU	0	0.018	0.011	38.680	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.013	0.005	39.307	0.008	0.008	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.017	0.015	42.666	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.006	-0.012	44.109	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.027	0.012	41.088	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.014	0.013	40.808	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.071	0.041	41.748	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	150	TYR	0	0.062	0.022	32.322	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.004	0.000	36.789	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.019	-0.005	37.303	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	153	THR	0	-0.019	-0.019	35.520	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.873	0.943	29.635	0.525	0.525	0.000	0.000	0.000	0.000
156	A	155	TRP	0	-0.046	-0.021	33.035	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.020	-0.002	34.642	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.006	0.005	29.981	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.795	0.878	29.909	0.483	0.483	0.000	0.000	0.000	0.000
160	A	159	ALA	0	-0.012	-0.008	30.521	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.005	0.014	29.004	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	161	VAL	0	0.009	-0.002	24.699	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.905	0.951	26.430	0.555	0.555	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.013	-0.010	28.623	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	PHE	0	0.020	0.002	24.978	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	165	GLN	0	-0.001	-0.006	21.907	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.038	-0.012	25.221	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.957	-0.978	27.764	-0.756	-0.756	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.052	-0.017	22.524	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	169	PRO	0	0.003	-0.003	22.360	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.834	-0.900	19.168	-1.438	-1.438	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.033	-0.008	17.639	-0.232	-0.232	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.839	0.929	11.669	2.740	2.740	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.012	-0.006	18.342	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.040	0.015	18.210	0.077	0.077	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.729	-0.828	21.616	-0.604	-0.604	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.013	0.000	21.669	0.053	0.053	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.803	0.879	24.470	0.504	0.504	0.000	0.000	0.000	0.000
179	A	178	PRO	0	0.019	0.002	26.116	0.042	0.042	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.014	0.020	28.727	0.008	0.008	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.016	-0.001	31.544	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	181	VAL	0	0.051	0.015	27.674	0.009	0.009	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.801	-0.871	31.064	-0.197	-0.197	0.000	0.000	0.000	0.000
184	A	183	THR	0	-0.021	-0.006	28.585	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.026	-0.021	30.499	0.025	0.025	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.011	0.019	32.152	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	GLY	0	0.031	0.013	33.999	0.023	0.023	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.004	0.017	36.974	0.016	0.016	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.022	0.005	36.129	0.024	0.024	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.951	0.956	35.121	0.168	0.168	0.000	0.000	0.000	0.000
191	A	190	PRO	0	-0.025	-0.017	31.219	0.004	0.004	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.020	0.008	33.410	0.016	0.016	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.780	0.912	34.564	0.242	0.242	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.011	0.006	34.808	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.914	0.942	28.884	0.122	0.122	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.803	-0.918	35.047	-0.104	-0.104	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.851	0.927	38.246	0.125	0.125	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.040	0.029	37.454	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.063	-0.035	33.243	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.030	0.022	27.650	0.022	0.022	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.808	0.884	27.653	0.164	0.164	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.005	-0.022	24.906	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.854	-0.929	21.892	-0.278	-0.278	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.778	-0.876	21.501	-0.217	-0.217	0.000	0.000	0.000	0.000
205	A	204	ILE	0	-0.010	-0.006	22.438	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.009	0.007	18.758	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.735	-0.825	17.013	-0.405	-0.405	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.002	0.003	17.689	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.003	-0.014	16.200	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.794	0.858	11.801	0.314	0.314	0.000	0.000	0.000	0.000
211	A	210	CYS	0	-0.093	-0.044	13.203	-0.135	-0.135	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.021	0.005	14.687	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.023	-0.019	11.883	-0.108	-0.108	0.000	0.000	0.000	0.000
214	A	213	LYS	1	0.897	0.959	6.484	0.852	0.852	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.055	-0.005	10.873	0.145	0.145	0.000	0.000	0.000	0.000
216	A	215	PRO	0	0.002	-0.003	11.075	-0.403	-0.403	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.882	0.943	9.243	4.216	4.216	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.881	-0.945	11.673	-1.483	-1.483	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.028	-0.001	14.771	0.231	0.231	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.862	0.910	15.872	0.834	0.834	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.017	-0.002	18.211	0.141	0.141	0.000	0.000	0.000	0.000
222	A	221	GLU	-1	-0.785	-0.877	20.376	-0.891	-0.891	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.827	-0.887	23.232	-0.533	-0.533	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.005	0.013	21.801	0.022	0.022	0.000	0.000	0.000	0.000
225	A	224	MET	0	-0.056	-0.009	25.087	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.016	0.012	24.507	0.031	0.031	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.844	0.875	28.561	0.285	0.285	0.000	0.000	0.000	0.000
228	A	227	SER	0	0.019	0.014	31.259	0.018	0.018	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.032	0.012	32.939	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	229	TYR	0	-0.023	-0.002	35.217	0.011	0.011	0.000	0.000	0.000	0.000
231	A	230	GLN	0	-0.022	-0.006	34.588	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.904	0.946	37.516	0.178	0.178	0.000	0.000	0.000	0.000
233	A	232	PRO	0	-0.012	-0.003	37.835	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.858	-0.910	38.855	-0.212	-0.212	0.000	0.000	0.000	0.000
235	A	234	TYR	-1	-0.836	-0.920	35.387	-0.300	-0.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLU)