FMO DATABASE

FMODB ID: Q5JQY

Calculation Name: 6GYB-L-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6GYB

Chain ID: L

ChEMBL ID:

UniProt ID: Q8PJB3

Base Structure: ElectronMicroscopy

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1867429.776213
FMO2-HF: Nuclear repulsion	1785592.915768
FMO2-HF: Total energy	-81836.860444
FMO2-MP2: Total energy	-82076.683088

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(L:150:PRO)

Summations of interaction energy for fragment #1(L:150:PRO)

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.
-13.525	-7.434	1.674	-2.848	-4.914	-0.023

Interaction energy analysis for fragmet #1(L:150:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.926

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	L	152	LEU	0	0.029	0.001	2.828	-6.890	-4.483	0.266	-1.308	-1.364	-0.008
5	L	154	GLU	-1	-0.870	-0.949	2.660	-40.964	-40.334	0.700	-0.396	-0.933	-0.003
6	L	155	ARG	1	0.905	0.953	2.592	37.737	40.074	0.638	-0.981	-1.994	-0.010
7	L	156	ARG	1	0.947	0.972	3.421	29.955	30.139	0.048	-0.023	-0.208	-0.001
9	L	158	LEU	0	-0.008	-0.005	3.200	-1.155	-0.622	0.022	-0.140	-0.415	-0.001
4	L	153	LEU	0	0.008	0.012	5.601	1.923	1.923	0.000	0.000	0.000	0.000
8	L	157	ILE	0	0.050	0.028	6.636	1.953	1.953	0.000	0.000	0.000	0.000
10	L	159	ALA	0	-0.075	-0.041	6.459	1.428	1.428	0.000	0.000	0.000	0.000
11	L	160	GLU	-1	-1.005	-0.994	7.995	-20.291	-20.291	0.000	0.000	0.000	0.000
12	L	161	SER	-1	-0.982	-0.966	10.185	-22.424	-22.424	0.000	0.000	0.000	0.000
13	L	183	GLY	1	0.844	0.915	49.013	6.374	6.374	0.000	0.000	0.000	0.000
14	L	184	PRO	0	0.116	0.065	48.491	-0.123	-0.123	0.000	0.000	0.000	0.000
15	L	185	VAL	0	0.023	0.008	44.444	0.009	0.009	0.000	0.000	0.000	0.000
16	L	186	THR	0	0.002	0.000	47.612	0.110	0.110	0.000	0.000	0.000	0.000
17	L	187	LEU	0	-0.004	-0.008	45.198	-0.119	-0.119	0.000	0.000	0.000	0.000
18	L	188	ALA	0	0.012	0.007	48.010	0.139	0.139	0.000	0.000	0.000	0.000
19	L	189	LYS	1	0.954	0.981	46.987	6.243	6.243	0.000	0.000	0.000	0.000
20	L	190	PRO	0	0.036	0.019	46.735	0.139	0.139	0.000	0.000	0.000	0.000
21	L	191	ILE	0	-0.001	-0.002	49.537	-0.064	-0.064	0.000	0.000	0.000	0.000
22	L	192	SER	0	0.016	0.004	49.062	-0.051	-0.051	0.000	0.000	0.000	0.000
23	L	193	ASN	0	-0.014	-0.017	49.615	0.062	0.062	0.000	0.000	0.000	0.000
24	L	194	PRO	0	0.023	0.013	52.765	0.088	0.088	0.000	0.000	0.000	0.000
25	L	195	ASP	-1	-0.782	-0.873	55.887	-5.450	-5.450	0.000	0.000	0.000	0.000
26	L	196	GLY	0	0.028	0.002	56.625	0.101	0.101	0.000	0.000	0.000	0.000
27	L	197	LEU	0	-0.024	0.009	54.510	-0.007	-0.007	0.000	0.000	0.000	0.000
28	L	198	LEU	0	0.036	0.016	57.742	0.088	0.088	0.000	0.000	0.000	0.000
29	L	199	VAL	0	-0.029	-0.011	57.996	-0.049	-0.049	0.000	0.000	0.000	0.000
30	L	200	ARG	1	0.921	0.948	58.329	5.444	5.444	0.000	0.000	0.000	0.000
31	L	201	GLY	0	-0.023	-0.019	60.709	-0.009	-0.009	0.000	0.000	0.000	0.000
32	L	202	THR	0	-0.042	-0.012	63.599	0.080	0.080	0.000	0.000	0.000	0.000
33	L	203	TYR	0	-0.024	-0.022	65.848	0.007	0.007	0.000	0.000	0.000	0.000
34	L	204	ILE	0	0.010	0.004	65.906	0.036	0.036	0.000	0.000	0.000	0.000
35	L	205	ARG	1	0.855	0.914	70.262	4.248	4.248	0.000	0.000	0.000	0.000
36	L	206	CYS	0	-0.048	-0.023	74.017	0.040	0.040	0.000	0.000	0.000	0.000
37	L	207	ILE	0	0.031	0.014	75.904	0.036	0.036	0.000	0.000	0.000	0.000
38	L	208	LEU	0	-0.050	-0.027	78.059	-0.042	-0.042	0.000	0.000	0.000	0.000
39	L	209	GLU	-1	-0.845	-0.908	78.417	-4.032	-4.032	0.000	0.000	0.000	0.000
40	L	210	THR	0	-0.008	-0.017	78.219	0.033	0.033	0.000	0.000	0.000	0.000
41	L	211	ARG	1	0.953	0.973	80.643	3.650	3.650	0.000	0.000	0.000	0.000
42	L	212	ILE	0	0.014	0.023	77.502	-0.003	-0.003	0.000	0.000	0.000	0.000
43	L	213	ILE	0	-0.011	-0.019	81.297	0.060	0.060	0.000	0.000	0.000	0.000
44	L	214	SER	0	-0.037	0.001	80.198	-0.058	-0.058	0.000	0.000	0.000	0.000
45	L	215	ASP	-1	-0.896	-0.945	81.358	-3.759	-3.759	0.000	0.000	0.000	0.000
46	L	216	PHE	0	-0.017	-0.032	79.256	-0.021	-0.021	0.000	0.000	0.000	0.000
47	L	217	GLY	0	-0.006	0.018	75.736	-0.049	-0.049	0.000	0.000	0.000	0.000
48	L	218	GLY	0	-0.002	-0.005	74.796	0.026	0.026	0.000	0.000	0.000	0.000
49	L	219	TYR	0	-0.002	-0.001	69.516	-0.019	-0.019	0.000	0.000	0.000	0.000
50	L	220	THR	0	-0.028	-0.019	73.622	0.058	0.058	0.000	0.000	0.000	0.000
51	L	221	SER	0	-0.019	-0.026	73.924	-0.063	-0.063	0.000	0.000	0.000	0.000
52	L	223	ILE	0	0.023	0.030	74.689	-0.066	-0.066	0.000	0.000	0.000	0.000
53	L	224	VAL	0	-0.017	-0.008	71.114	0.032	0.032	0.000	0.000	0.000	0.000
54	L	225	THR	0	-0.011	-0.012	74.564	0.064	0.064	0.000	0.000	0.000	0.000
55	L	226	GLU	-1	-0.883	-0.925	73.855	-4.193	-4.193	0.000	0.000	0.000	0.000
56	L	227	PRO	0	-0.060	-0.020	70.835	-0.033	-0.033	0.000	0.000	0.000	0.000
57	L	228	VAL	0	0.018	0.014	66.205	0.006	0.006	0.000	0.000	0.000	0.000
58	L	229	TYR	0	0.037	0.007	65.708	-0.031	-0.031	0.000	0.000	0.000	0.000
59	L	230	SER	0	-0.005	-0.013	59.565	-0.032	-0.032	0.000	0.000	0.000	0.000
60	L	231	ILE	0	-0.047	-0.016	57.892	0.068	0.068	0.000	0.000	0.000	0.000
61	L	232	ASN	0	-0.004	-0.015	58.658	0.088	0.088	0.000	0.000	0.000	0.000
62	L	233	GLY	0	-0.008	-0.005	62.078	0.039	0.039	0.000	0.000	0.000	0.000
63	L	234	HIS	0	-0.089	-0.048	59.245	0.114	0.114	0.000	0.000	0.000	0.000
64	L	235	ASN	0	-0.004	-0.003	59.941	0.062	0.062	0.000	0.000	0.000	0.000
65	L	236	LEU	0	-0.046	-0.022	63.491	0.029	0.029	0.000	0.000	0.000	0.000
66	L	237	LEU	0	-0.019	0.003	60.954	-0.045	-0.045	0.000	0.000	0.000	0.000
67	L	238	LEU	0	0.003	0.000	64.268	0.001	0.001	0.000	0.000	0.000	0.000
68	L	239	PRO	0	0.027	0.004	67.311	0.070	0.070	0.000	0.000	0.000	0.000
69	L	240	LYS	1	0.969	0.985	70.359	4.132	4.132	0.000	0.000	0.000	0.000
70	L	241	GLY	0	0.025	0.024	73.887	0.026	0.026	0.000	0.000	0.000	0.000
71	L	242	SER	0	-0.003	-0.016	70.039	-0.019	-0.019	0.000	0.000	0.000	0.000
72	L	243	LYS	1	0.858	0.931	71.640	4.294	4.294	0.000	0.000	0.000	0.000
73	L	244	MET	0	-0.001	0.005	68.276	-0.070	-0.070	0.000	0.000	0.000	0.000
74	L	245	LEU	0	-0.005	-0.015	69.272	0.083	0.083	0.000	0.000	0.000	0.000
75	L	246	GLY	0	0.061	0.021	69.298	-0.070	-0.070	0.000	0.000	0.000	0.000
76	L	247	GLN	0	-0.054	-0.009	66.754	0.097	0.097	0.000	0.000	0.000	0.000
77	L	248	TYR	0	-0.029	-0.032	71.128	-0.036	-0.036	0.000	0.000	0.000	0.000
78	L	249	SER	0	0.007	0.003	71.819	-0.008	-0.008	0.000	0.000	0.000	0.000
79	L	250	ALA	0	0.010	0.017	73.762	0.041	0.041	0.000	0.000	0.000	0.000
80	L	251	GLY	0	0.021	-0.006	75.719	-0.066	-0.066	0.000	0.000	0.000	0.000
81	L	252	GLU	-1	-0.815	-0.906	78.032	-3.764	-3.764	0.000	0.000	0.000	0.000
82	L	253	PRO	0	-0.035	-0.001	79.957	-0.043	-0.043	0.000	0.000	0.000	0.000
83	L	254	THR	0	-0.025	-0.027	78.994	0.040	0.040	0.000	0.000	0.000	0.000
84	L	255	SER	0	0.005	0.014	78.803	0.050	0.050	0.000	0.000	0.000	0.000
85	L	256	HIS	0	0.000	-0.009	80.951	-0.006	-0.006	0.000	0.000	0.000	0.000
86	L	257	ARG	1	0.810	0.871	77.292	4.105	4.105	0.000	0.000	0.000	0.000
87	L	258	LEU	0	0.008	0.014	75.715	-0.011	-0.011	0.000	0.000	0.000	0.000
88	L	259	GLN	0	-0.026	-0.020	69.967	-0.054	-0.054	0.000	0.000	0.000	0.000
89	L	260	VAL	0	-0.008	0.010	71.698	-0.008	-0.008	0.000	0.000	0.000	0.000
90	L	261	VAL	0	-0.028	-0.014	65.402	-0.040	-0.040	0.000	0.000	0.000	0.000
91	L	262	TRP	0	-0.022	-0.031	68.379	0.042	0.042	0.000	0.000	0.000	0.000
92	L	263	ASP	-1	-0.875	-0.942	64.146	-4.854	-4.854	0.000	0.000	0.000	0.000
93	L	264	ARG	1	0.820	0.875	63.899	4.785	4.785	0.000	0.000	0.000	0.000
94	L	265	VAL	0	-0.017	-0.012	65.441	0.093	0.093	0.000	0.000	0.000	0.000
95	L	266	THR	0	0.016	0.020	65.890	-0.061	-0.061	0.000	0.000	0.000	0.000
96	L	267	THR	0	-0.018	-0.024	66.352	0.082	0.082	0.000	0.000	0.000	0.000
97	L	268	PRO	0	0.017	-0.006	68.901	-0.010	-0.010	0.000	0.000	0.000	0.000
98	L	269	THR	0	-0.019	-0.003	66.205	0.029	0.029	0.000	0.000	0.000	0.000
99	L	270	GLY	0	0.013	0.027	66.094	-0.054	-0.054	0.000	0.000	0.000	0.000
100	L	271	LEU	0	-0.017	-0.008	61.266	-0.098	-0.098	0.000	0.000	0.000	0.000
101	L	272	ASP	-1	-0.778	-0.861	62.670	-4.867	-4.867	0.000	0.000	0.000	0.000
102	L	273	VAL	0	-0.013	0.005	60.828	-0.108	-0.108	0.000	0.000	0.000	0.000
103	L	274	THR	0	0.022	0.003	58.442	0.084	0.084	0.000	0.000	0.000	0.000
104	L	275	LEU	0	-0.024	0.005	60.119	-0.092	-0.092	0.000	0.000	0.000	0.000
105	L	276	MET	0	0.023	0.007	59.537	0.001	0.001	0.000	0.000	0.000	0.000
106	L	277	GLY	0	0.056	0.021	62.323	-0.024	-0.024	0.000	0.000	0.000	0.000
107	L	278	PRO	0	-0.028	-0.005	64.941	0.063	0.063	0.000	0.000	0.000	0.000
108	L	279	GLY	0	0.030	0.009	67.872	0.013	0.013	0.000	0.000	0.000	0.000
109	L	280	ILE	0	-0.077	-0.026	70.519	0.008	0.008	0.000	0.000	0.000	0.000
110	L	281	ASP	-1	-0.766	-0.888	73.313	-4.012	-4.012	0.000	0.000	0.000	0.000
111	L	282	THR	0	-0.020	-0.011	75.325	-0.058	-0.058	0.000	0.000	0.000	0.000
112	L	283	LEU	0	-0.024	-0.015	76.710	-0.014	-0.014	0.000	0.000	0.000	0.000
113	L	284	GLY	0	0.008	0.004	72.907	-0.026	-0.026	0.000	0.000	0.000	0.000
114	L	285	SER	0	-0.037	-0.010	72.414	-0.040	-0.040	0.000	0.000	0.000	0.000
115	L	286	SER	0	0.000	-0.005	70.636	0.005	0.005	0.000	0.000	0.000	0.000
116	L	287	GLY	0	0.050	0.036	72.799	0.050	0.050	0.000	0.000	0.000	0.000
117	L	288	HIS	0	0.002	0.015	74.035	0.009	0.009	0.000	0.000	0.000	0.000
118	L	289	PRO	0	0.032	0.012	77.485	0.011	0.011	0.000	0.000	0.000	0.000
119	L	290	GLY	0	0.011	0.000	81.048	-0.006	-0.006	0.000	0.000	0.000	0.000
120	L	291	ASN	0	-0.062	-0.023	83.746	0.035	0.035	0.000	0.000	0.000	0.000
121	L	292	TYR	0	0.037	0.009	85.178	0.016	0.016	0.000	0.000	0.000	0.000
122	L	293	ASN	0	-0.030	-0.016	87.361	0.066	0.066	0.000	0.000	0.000	0.000
123	L	294	ALA	0	0.060	0.042	89.234	-0.029	-0.029	0.000	0.000	0.000	0.000
124	L	295	HIS	0	0.020	0.005	88.945	0.086	0.086	0.000	0.000	0.000	0.000
125	L	296	TRP	0	0.044	-0.010	92.345	0.031	0.031	0.000	0.000	0.000	0.000
126	L	297	GLY	0	0.023	0.025	96.290	0.033	0.033	0.000	0.000	0.000	0.000
127	L	298	ASN	0	-0.014	-0.018	95.513	-0.006	-0.006	0.000	0.000	0.000	0.000
128	L	299	LYS	1	0.880	0.960	89.914	3.564	3.564	0.000	0.000	0.000	0.000
129	L	300	ILE	0	0.020	0.025	96.887	0.013	0.013	0.000	0.000	0.000	0.000
130	L	301	ALA	0	-0.004	-0.001	100.464	0.024	0.024	0.000	0.000	0.000	0.000
131	L	302	SER	0	-0.046	-0.042	98.544	0.024	0.024	0.000	0.000	0.000	0.000
132	L	303	ALA	0	0.015	0.012	99.822	0.007	0.007	0.000	0.000	0.000	0.000
133	L	304	LEU	0	-0.006	0.003	101.791	0.026	0.026	0.000	0.000	0.000	0.000
134	L	305	PHE	0	0.015	-0.005	105.046	0.026	0.026	0.000	0.000	0.000	0.000
135	L	306	ILE	0	0.027	0.018	103.264	0.029	0.029	0.000	0.000	0.000	0.000
136	L	307	SER	0	0.049	0.024	105.029	0.012	0.012	0.000	0.000	0.000	0.000
137	L	308	LEU	0	-0.021	0.007	106.958	0.022	0.022	0.000	0.000	0.000	0.000
138	L	309	LEU	0	-0.011	-0.006	109.866	0.028	0.028	0.000	0.000	0.000	0.000
139	L	310	SER	0	-0.069	-0.051	108.720	0.018	0.018	0.000	0.000	0.000	0.000
140	L	311	ASP	-1	-0.893	-0.954	110.775	-2.851	-2.851	0.000	0.000	0.000	0.000
141	L	312	ALA	0	-0.011	-0.001	112.647	0.029	0.029	0.000	0.000	0.000	0.000
142	L	313	PHE	0	-0.028	-0.034	112.816	0.026	0.026	0.000	0.000	0.000	0.000
143	L	314	LYS	1	0.955	0.990	110.339	2.920	2.920	0.000	0.000	0.000	0.000
144	L	315	TYR	0	0.000	-0.002	115.617	0.014	0.014	0.000	0.000	0.000	0.000
145	L	316	ALA	0	-0.011	-0.015	118.341	0.021	0.021	0.000	0.000	0.000	0.000
146	L	317	ALA	0	-0.019	0.004	118.158	0.014	0.014	0.000	0.000	0.000	0.000
147	L	318	ALA	0	-0.060	-0.029	118.421	0.008	0.008	0.000	0.000	0.000	0.000
148	L	319	GLU	-1	-0.888	-0.945	120.351	-2.575	-2.575	0.000	0.000	0.000	0.000
149	L	320	TYR	0	-0.042	-0.030	123.191	0.003	0.003	0.000	0.000	0.000	0.000
150	L	321	GLY	0	0.030	0.036	123.365	0.004	0.004	0.000	0.000	0.000	0.000
151	L	322	PRO	0	-0.057	-0.037	124.250	0.013	0.013	0.000	0.000	0.000	0.000
152	L	323	GLU	-1	-0.794	-0.880	125.648	-2.559	-2.559	0.000	0.000	0.000	0.000
153	L	324	THR	0	-0.069	-0.047	126.823	-0.003	-0.003	0.000	0.000	0.000	0.000
154	L	325	THR	0	-0.011	-0.022	120.747	-0.011	-0.011	0.000	0.000	0.000	0.000
155	L	326	THR	0	-0.016	-0.024	122.442	-0.031	-0.031	0.000	0.000	0.000	0.000
156	L	327	ILE	0	-0.024	-0.005	123.530	-0.012	-0.012	0.000	0.000	0.000	0.000
157	L	328	GLY	0	0.020	0.020	121.445	-0.003	-0.003	0.000	0.000	0.000	0.000
158	L	329	VAL	0	0.014	0.002	119.194	-0.033	-0.033	0.000	0.000	0.000	0.000
159	L	330	GLY	0	0.007	0.007	115.920	-0.009	-0.009	0.000	0.000	0.000	0.000
160	L	331	SER	0	-0.125	-0.067	114.845	-0.026	-0.026	0.000	0.000	0.000	0.000
161	L	332	GLY	0	0.007	0.006	116.666	-0.005	-0.005	0.000	0.000	0.000	0.000
162	L	333	ILE	0	-0.002	0.014	118.572	0.007	0.007	0.000	0.000	0.000	0.000
163	L	334	VAL	0	-0.005	-0.003	112.753	-0.019	-0.019	0.000	0.000	0.000	0.000
164	L	335	THR	0	0.008	-0.035	115.183	0.006	0.006	0.000	0.000	0.000	0.000
165	L	336	GLN	0	-0.041	-0.001	113.921	0.016	0.016	0.000	0.000	0.000	0.000
166	L	337	GLN	0	-0.013	-0.018	117.174	0.018	0.018	0.000	0.000	0.000	0.000
167	L	338	PRO	0	-0.007	0.025	115.627	0.019	0.019	0.000	0.000	0.000	0.000
168	L	339	PHE	0	0.025	0.023	118.215	-0.009	-0.009	0.000	0.000	0.000	0.000
169	L	340	GLU	-1	-0.883	-0.957	112.080	-2.888	-2.888	0.000	0.000	0.000	0.000
170	L	341	SER	0	0.059	0.044	115.087	0.008	0.008	0.000	0.000	0.000	0.000
171	L	342	ASN	0	0.020	-0.019	112.415	-0.049	-0.049	0.000	0.000	0.000	0.000
172	L	343	THR	0	-0.029	0.003	111.241	-0.031	-0.031	0.000	0.000	0.000	0.000
173	L	344	ALA	0	0.041	0.027	110.867	-0.028	-0.028	0.000	0.000	0.000	0.000
174	L	345	ARG	1	0.929	0.978	107.572	2.929	2.929	0.000	0.000	0.000	0.000
175	L	346	SER	0	-0.026	-0.032	106.705	-0.030	-0.030	0.000	0.000	0.000	0.000
176	L	347	MET	0	-0.007	0.000	105.869	-0.027	-0.027	0.000	0.000	0.000	0.000
177	L	348	GLN	0	-0.009	-0.010	103.200	-0.009	-0.009	0.000	0.000	0.000	0.000
178	L	349	GLN	0	0.035	0.015	102.222	-0.025	-0.025	0.000	0.000	0.000	0.000
179	L	350	LEU	0	-0.015	-0.009	101.065	-0.039	-0.039	0.000	0.000	0.000	0.000
180	L	351	ALA	0	0.001	0.006	101.171	-0.028	-0.028	0.000	0.000	0.000	0.000
181	L	352	GLU	-1	-0.881	-0.929	98.777	-3.227	-3.227	0.000	0.000	0.000	0.000
182	L	353	GLN	0	0.000	-0.005	96.792	-0.043	-0.043	0.000	0.000	0.000	0.000
183	L	354	ALA	0	-0.042	-0.011	96.390	-0.041	-0.041	0.000	0.000	0.000	0.000
184	L	355	VAL	0	-0.008	-0.012	95.953	-0.033	-0.033	0.000	0.000	0.000	0.000
185	L	356	GLU	-1	-0.870	-0.921	91.675	-3.523	-3.523	0.000	0.000	0.000	0.000
186	L	357	LYS	1	0.913	0.948	92.082	3.333	3.333	0.000	0.000	0.000	0.000
187	L	358	SER	0	-0.001	-0.011	91.937	-0.029	-0.029	0.000	0.000	0.000	0.000
188	L	359	GLY	0	-0.002	-0.004	91.836	-0.016	-0.016	0.000	0.000	0.000	0.000
189	L	360	ARG	1	0.852	0.920	87.182	3.543	3.543	0.000	0.000	0.000	0.000
190	L	361	ARG	1	0.871	0.960	87.176	3.491	3.491	0.000	0.000	0.000	0.000
191	L	362	PRO	0	0.052	0.039	84.163	0.033	0.033	0.000	0.000	0.000	0.000
192	L	363	ALA	0	-0.066	-0.038	86.003	0.050	0.050	0.000	0.000	0.000	0.000
193	L	364	THR	0	0.008	0.010	84.756	-0.032	-0.032	0.000	0.000	0.000	0.000
194	L	365	LEU	0	-0.002	0.000	80.925	0.025	0.025	0.000	0.000	0.000	0.000
195	L	366	THR	0	-0.010	-0.011	83.704	-0.031	-0.031	0.000	0.000	0.000	0.000
196	L	367	ILE	0	0.036	0.019	79.393	0.010	0.010	0.000	0.000	0.000	0.000
197	L	368	ASN	0	0.008	-0.004	83.499	-0.012	-0.012	0.000	0.000	0.000	0.000
198	L	369	GLN	0	0.058	0.021	83.650	-0.050	-0.050	0.000	0.000	0.000	0.000
199	L	370	GLY	0	0.021	0.011	83.869	0.019	0.019	0.000	0.000	0.000	0.000
200	L	371	THR	0	-0.058	-0.015	81.268	0.011	0.011	0.000	0.000	0.000	0.000
201	L	372	VAL	0	0.017	0.002	78.969	-0.043	-0.043	0.000	0.000	0.000	0.000
202	L	373	LEU	0	-0.029	-0.005	76.161	0.010	0.010	0.000	0.000	0.000	0.000
203	L	374	ASN	0	0.025	-0.008	72.526	-0.048	-0.048	0.000	0.000	0.000	0.000
204	L	375	VAL	0	0.027	0.029	67.891	-0.003	-0.003	0.000	0.000	0.000	0.000
205	L	376	TYR	0	0.017	0.037	63.423	-0.021	-0.021	0.000	0.000	0.000	0.000
206	L	377	VAL	0	0.015	0.016	61.934	-0.036	-0.036	0.000	0.000	0.000	0.000
207	L	378	ALA	0	0.029	-0.004	61.954	-0.042	-0.042	0.000	0.000	0.000	0.000
208	L	379	LYS	1	0.846	0.896	55.744	5.508	5.508	0.000	0.000	0.000	0.000
209	L	380	ASP	-1	-0.805	-0.893	55.233	-5.567	-5.567	0.000	0.000	0.000	0.000
210	L	381	VAL	0	-0.030	-0.016	56.664	-0.045	-0.045	0.000	0.000	0.000	0.000
211	L	382	ASP	-1	-0.815	-0.873	52.054	-5.929	-5.929	0.000	0.000	0.000	0.000
212	L	383	PHE	0	0.029	0.004	55.435	-0.001	-0.001	0.000	0.000	0.000	0.000
213	L	384	SER	0	-0.015	-0.027	52.595	0.005	0.005	0.000	0.000	0.000	0.000
214	L	385	ALA	0	-0.018	-0.014	52.309	-0.025	-0.025	0.000	0.000	0.000	0.000
215	L	386	VAL	0	-0.052	-0.023	53.729	0.011	0.011	0.000	0.000	0.000	0.000
216	L	387	LEU	0	-0.018	0.000	57.499	0.062	0.062	0.000	0.000	0.000	0.000
217	L	388	PRO	0	-0.011	-0.004	57.270	-0.099	-0.099	0.000	0.000	0.000	0.000
218	L	389	LYS	0	-0.067	-0.029	53.055	0.258	0.258	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:150:PRO)