FMO DATABASE

FMODB ID: 4Y2YN

Calculation Name: 5C5S-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5C5S

Chain ID: C

ChEMBL ID:

UniProt ID: Q13459

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2436478.947156
FMO2-HF: Nuclear repulsion	2353314.595089
FMO2-HF: Total energy	-83164.352067
FMO2-MP2: Total energy	-83403.475134

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:112:VAL)

Summations of interaction energy for fragment #1(A:112:VAL)

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.
-27.388	-25.683	-0.018	-0.667	-1.021	0

Interaction energy analysis for fragmet #1(A:112:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.735 / q_NPA : 0.843

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].
3	A	114	PRO	0	-0.002	-0.007	3.814	3.425	5.130	-0.018	-0.667	-1.021
4	A	115	GLY	0	0.040	0.035	6.549	2.009	2.009	0.000	0.000	0.000
5	A	116	HIS	0	0.031	0.004	8.508	2.457	2.457	0.000	0.000	0.000
6	A	117	PHE	0	-0.053	-0.028	9.990	2.597	2.597	0.000	0.000	0.000
7	A	118	GLY	0	0.028	0.016	8.088	-3.317	-3.317	0.000	0.000	0.000
8	A	119	VAL	0	-0.045	-0.013	7.852	-1.546	-1.546	0.000	0.000	0.000
9	A	120	CYS	0	-0.012	-0.017	10.201	1.423	1.423	0.000	0.000	0.000
10	A	121	VAL	0	0.047	0.015	13.258	-0.363	-0.363	0.000	0.000	0.000
11	A	122	ASP	-1	-0.861	-0.940	16.355	-15.777	-15.777	0.000	0.000	0.000
12	A	123	SER	0	-0.026	-0.013	12.412	-0.067	-0.067	0.000	0.000	0.000
13	A	124	LEU	0	-0.051	-0.019	11.902	-1.146	-1.146	0.000	0.000	0.000
14	A	125	THR	0	-0.073	-0.019	15.535	0.743	0.743	0.000	0.000	0.000
15	A	126	SER	0	-0.040	-0.039	19.102	-0.339	-0.339	0.000	0.000	0.000
16	A	127	ASP	-1	-0.926	-0.956	21.671	-12.305	-12.305	0.000	0.000	0.000
17	A	128	LYS	1	0.974	0.981	23.325	10.899	10.899	0.000	0.000	0.000
18	A	129	ALA	0	-0.073	-0.011	24.500	0.375	0.375	0.000	0.000	0.000
19	A	130	SER	0	0.014	0.018	23.395	0.136	0.136	0.000	0.000	0.000
20	A	131	VAL	0	0.039	-0.005	22.552	-0.446	-0.446	0.000	0.000	0.000
21	A	132	PRO	0	0.000	0.004	17.494	-0.159	-0.159	0.000	0.000	0.000
22	A	133	ILE	0	0.032	0.012	18.123	0.419	0.419	0.000	0.000	0.000
23	A	134	VAL	0	-0.013	-0.008	15.009	0.565	0.565	0.000	0.000	0.000
24	A	135	LEU	0	-0.024	0.005	18.325	0.527	0.527	0.000	0.000	0.000
25	A	136	GLU	-1	-0.759	-0.867	20.860	-11.192	-11.192	0.000	0.000	0.000
26	A	137	LYS	1	0.856	0.938	20.192	15.009	15.009	0.000	0.000	0.000
27	A	138	LEU	0	-0.045	-0.026	18.696	0.345	0.345	0.000	0.000	0.000
28	A	139	LEU	0	-0.027	-0.013	22.984	0.504	0.504	0.000	0.000	0.000
29	A	140	GLU	-1	-0.895	-0.940	26.078	-10.592	-10.592	0.000	0.000	0.000
30	A	141	HIS	0	0.069	0.028	25.609	0.303	0.303	0.000	0.000	0.000
31	A	142	VAL	0	-0.024	-0.026	26.068	0.423	0.423	0.000	0.000	0.000
32	A	143	GLU	-1	-0.806	-0.885	28.684	-10.021	-10.021	0.000	0.000	0.000
33	A	144	MET	0	-0.023	0.003	30.854	0.514	0.514	0.000	0.000	0.000
34	A	145	HIS	0	-0.058	-0.033	29.600	0.398	0.398	0.000	0.000	0.000
35	A	146	GLY	0	-0.016	-0.006	31.010	0.137	0.137	0.000	0.000	0.000
36	A	147	LEU	0	0.022	0.019	31.982	0.135	0.135	0.000	0.000	0.000
37	A	148	TYR	0	0.048	0.028	34.511	0.157	0.157	0.000	0.000	0.000
38	A	149	THR	0	-0.070	-0.041	32.489	0.132	0.132	0.000	0.000	0.000
39	A	150	GLU	-1	-0.829	-0.899	34.984	-7.960	-7.960	0.000	0.000	0.000
40	A	151	GLY	0	-0.047	-0.034	34.321	-0.162	-0.162	0.000	0.000	0.000
41	A	152	LEU	0	0.019	0.014	29.661	-0.365	-0.365	0.000	0.000	0.000
42	A	153	TYR	0	0.052	-0.003	25.162	-0.107	-0.107	0.000	0.000	0.000
43	A	154	ARG	1	0.862	0.946	28.203	8.542	8.542	0.000	0.000	0.000
44	A	155	LYS	1	0.854	0.929	30.128	8.974	8.974	0.000	0.000	0.000
45	A	156	SER	0	-0.004	-0.005	25.109	-0.455	-0.455	0.000	0.000	0.000
46	A	157	GLY	0	0.010	0.015	24.880	0.374	0.374	0.000	0.000	0.000
47	A	158	ALA	0	0.028	0.012	24.926	-0.104	-0.104	0.000	0.000	0.000
48	A	159	ALA	0	0.073	0.036	20.976	-0.526	-0.526	0.000	0.000	0.000
49	A	160	ASN	0	-0.021	-0.017	19.549	-0.696	-0.696	0.000	0.000	0.000
50	A	161	ARG	1	0.874	0.917	19.132	13.074	13.074	0.000	0.000	0.000
51	A	162	THR	0	0.000	-0.009	18.826	-0.120	-0.120	0.000	0.000	0.000
52	A	163	ARG	1	0.969	0.984	14.409	17.425	17.425	0.000	0.000	0.000
53	A	164	GLU	-1	-0.873	-0.923	14.707	-16.888	-16.888	0.000	0.000	0.000
54	A	165	LEU	0	0.021	0.018	15.642	-0.926	-0.926	0.000	0.000	0.000
55	A	166	ARG	1	0.804	0.871	8.699	26.871	26.871	0.000	0.000	0.000
56	A	167	GLN	0	-0.019	-0.013	8.769	-1.816	-1.816	0.000	0.000	0.000
57	A	168	ALA	0	-0.033	-0.015	11.807	-1.313	-1.313	0.000	0.000	0.000
58	A	169	LEU	0	-0.002	-0.008	14.223	-0.056	-0.056	0.000	0.000	0.000
59	A	170	GLN	0	0.006	0.021	6.875	2.197	2.197	0.000	0.000	0.000
60	A	171	THR	0	-0.013	-0.013	8.101	-1.158	-1.158	0.000	0.000	0.000
61	A	172	ASP	-1	-0.816	-0.920	10.677	-18.126	-18.126	0.000	0.000	0.000
62	A	173	PRO	0	-0.008	-0.009	14.045	1.226	1.226	0.000	0.000	0.000
63	A	174	ALA	0	-0.012	0.004	16.856	1.116	1.116	0.000	0.000	0.000
64	A	175	ALA	0	0.024	0.009	18.410	0.874	0.874	0.000	0.000	0.000
65	A	176	VAL	0	-0.042	-0.018	17.066	0.653	0.653	0.000	0.000	0.000
66	A	177	LYS	1	0.937	0.986	19.977	13.731	13.731	0.000	0.000	0.000
67	A	178	LEU	0	0.054	0.019	21.046	-0.057	-0.057	0.000	0.000	0.000
68	A	179	GLU	-1	-0.830	-0.920	24.127	-11.867	-11.867	0.000	0.000	0.000
69	A	180	ASN	0	-0.071	-0.026	24.271	0.621	0.621	0.000	0.000	0.000
70	A	181	PHE	0	-0.036	-0.021	19.721	-0.211	-0.211	0.000	0.000	0.000
71	A	182	PRO	0	0.003	0.009	24.629	0.355	0.355	0.000	0.000	0.000
72	A	183	ILE	0	0.116	0.048	25.821	-0.452	-0.452	0.000	0.000	0.000
73	A	184	HIS	0	0.054	0.020	26.417	-0.503	-0.503	0.000	0.000	0.000
74	A	185	ALA	0	-0.022	-0.009	22.197	-0.258	-0.258	0.000	0.000	0.000
75	A	186	ILE	0	0.021	0.028	21.839	-0.720	-0.720	0.000	0.000	0.000
76	A	187	THR	0	-0.036	-0.019	22.398	-0.205	-0.205	0.000	0.000	0.000
77	A	188	GLY	0	-0.037	-0.026	22.073	-0.058	-0.058	0.000	0.000	0.000
78	A	189	VAL	0	-0.002	-0.009	16.611	-0.416	-0.416	0.000	0.000	0.000
79	A	190	LEU	0	0.033	0.034	18.198	-0.732	-0.732	0.000	0.000	0.000
80	A	191	LYS	1	0.858	0.911	19.827	11.876	11.876	0.000	0.000	0.000
81	A	192	GLN	0	-0.115	-0.055	14.041	0.825	0.825	0.000	0.000	0.000
82	A	193	TRP	0	0.028	-0.005	14.465	0.201	0.201	0.000	0.000	0.000
83	A	194	LEU	0	0.014	0.000	15.598	-0.390	-0.390	0.000	0.000	0.000
84	A	195	ARG	1	0.881	0.930	17.112	14.421	14.421	0.000	0.000	0.000
85	A	196	GLU	-1	-0.796	-0.857	11.044	-24.494	-24.494	0.000	0.000	0.000
86	A	197	LEU	0	0.015	0.028	11.977	-1.449	-1.449	0.000	0.000	0.000
87	A	198	PRO	0	-0.030	-0.008	11.415	0.799	0.799	0.000	0.000	0.000
88	A	199	GLU	-1	-0.836	-0.918	13.361	-13.224	-13.224	0.000	0.000	0.000
89	A	200	PRO	0	-0.048	-0.011	17.011	-0.337	-0.337	0.000	0.000	0.000
90	A	201	LEU	0	0.040	0.010	19.457	0.283	0.283	0.000	0.000	0.000
91	A	202	MET	0	-0.040	-0.006	21.202	0.219	0.219	0.000	0.000	0.000
92	A	203	THR	0	-0.006	-0.005	21.712	0.591	0.591	0.000	0.000	0.000
93	A	204	PHE	0	-0.025	-0.034	17.676	0.326	0.326	0.000	0.000	0.000
94	A	205	ALA	0	-0.037	-0.016	23.225	0.434	0.434	0.000	0.000	0.000
95	A	206	GLN	0	0.088	0.043	25.692	0.616	0.616	0.000	0.000	0.000
96	A	207	TYR	0	-0.008	0.006	25.645	0.336	0.336	0.000	0.000	0.000
97	A	208	GLY	0	0.012	-0.004	27.693	0.286	0.286	0.000	0.000	0.000
98	A	209	ASP	-1	-0.802	-0.886	30.695	-8.603	-8.603	0.000	0.000	0.000
99	A	210	PHE	0	0.036	-0.007	27.816	0.282	0.282	0.000	0.000	0.000
100	A	211	LEU	0	-0.056	-0.020	30.198	0.206	0.206	0.000	0.000	0.000
101	A	212	ARG	1	0.878	0.915	33.433	8.896	8.896	0.000	0.000	0.000
102	A	213	ALA	0	0.004	0.008	35.391	0.257	0.257	0.000	0.000	0.000
103	A	214	VAL	0	-0.037	-0.027	35.071	0.220	0.220	0.000	0.000	0.000
104	A	215	GLU	-1	-0.923	-0.948	36.591	-7.988	-7.988	0.000	0.000	0.000
105	A	216	LEU	0	-0.028	0.003	39.695	0.236	0.236	0.000	0.000	0.000
106	A	217	PRO	0	-0.014	-0.004	42.346	-0.003	-0.003	0.000	0.000	0.000
107	A	218	GLU	-1	-0.850	-0.899	45.772	-6.296	-6.296	0.000	0.000	0.000
108	A	219	LYS	1	0.973	0.967	41.550	7.217	7.217	0.000	0.000	0.000
109	A	220	GLN	0	0.011	0.007	43.125	-0.281	-0.281	0.000	0.000	0.000
110	A	221	GLU	0	-0.012	-0.043	43.626	-0.077	-0.077	0.000	0.000	0.000
111	A	222	GLN	0	-0.016	-0.002	39.925	-0.181	-0.181	0.000	0.000	0.000
112	A	223	LEU	0	-0.032	-0.013	38.658	-0.240	-0.240	0.000	0.000	0.000
113	A	224	ALA	0	0.002	-0.005	38.922	-0.193	-0.193	0.000	0.000	0.000
114	A	225	ALA	0	0.016	0.016	38.329	-0.126	-0.126	0.000	0.000	0.000
115	A	226	ILE	0	-0.004	-0.016	33.712	-0.230	-0.230	0.000	0.000	0.000
116	A	227	TYR	0	-0.040	-0.061	34.234	-0.248	-0.248	0.000	0.000	0.000
117	A	228	ALA	0	0.003	0.017	35.413	-0.121	-0.121	0.000	0.000	0.000
118	A	229	VAL	0	0.005	-0.003	30.766	-0.136	-0.136	0.000	0.000	0.000
119	A	230	LEU	0	-0.073	-0.040	30.246	-0.351	-0.351	0.000	0.000	0.000
120	A	231	GLU	-1	-0.934	-0.953	30.568	-8.719	-8.719	0.000	0.000	0.000
121	A	232	HIS	0	-0.056	-0.025	30.031	-0.304	-0.304	0.000	0.000	0.000
122	A	233	LEU	0	-0.081	-0.025	25.351	-0.388	-0.388	0.000	0.000	0.000
123	A	234	PRO	0	0.025	0.012	22.185	0.174	0.174	0.000	0.000	0.000
124	A	235	GLU	-1	-0.865	-0.931	24.606	-11.522	-11.522	0.000	0.000	0.000
125	A	236	ALA	0	0.047	0.031	19.928	0.018	0.018	0.000	0.000	0.000
126	A	237	ASN	0	-0.056	-0.041	20.308	-0.464	-0.464	0.000	0.000	0.000
127	A	238	HIS	0	0.007	0.020	22.764	-0.106	-0.106	0.000	0.000	0.000
128	A	239	ASN	0	0.106	0.044	25.379	-0.074	-0.074	0.000	0.000	0.000
129	A	240	SER	0	-0.028	-0.031	21.867	-0.037	-0.037	0.000	0.000	0.000
130	A	241	LEU	0	-0.019	-0.010	24.016	0.040	0.040	0.000	0.000	0.000
131	A	242	GLU	-1	-0.925	-0.959	26.155	-9.619	-9.619	0.000	0.000	0.000
132	A	243	ARG	1	0.752	0.822	26.239	11.423	11.423	0.000	0.000	0.000
133	A	244	LEU	0	0.010	0.010	23.944	0.129	0.129	0.000	0.000	0.000
134	A	245	ILE	0	-0.010	-0.016	27.376	0.287	0.287	0.000	0.000	0.000
135	A	246	PHE	0	0.012	0.000	30.667	0.371	0.371	0.000	0.000	0.000
136	A	247	HIS	0	0.017	0.017	28.776	0.145	0.145	0.000	0.000	0.000
137	A	248	LEU	0	-0.014	-0.022	27.978	0.272	0.272	0.000	0.000	0.000
138	A	249	VAL	0	-0.014	-0.004	31.761	0.294	0.294	0.000	0.000	0.000
139	A	250	LYS	1	0.909	0.971	32.995	9.367	9.367	0.000	0.000	0.000
140	A	251	VAL	0	-0.017	0.005	31.433	0.142	0.142	0.000	0.000	0.000
141	A	252	ALA	0	0.001	0.007	34.785	0.235	0.235	0.000	0.000	0.000
142	A	253	LEU	0	-0.042	-0.031	37.252	0.282	0.282	0.000	0.000	0.000
143	A	254	LEU	0	0.009	0.009	37.699	0.211	0.211	0.000	0.000	0.000
144	A	255	GLU	-1	-0.888	-0.936	39.193	-7.729	-7.729	0.000	0.000	0.000
145	A	256	ASP	-1	-0.902	-0.952	40.159	-7.064	-7.064	0.000	0.000	0.000
146	A	257	VAL	0	-0.059	-0.028	40.131	0.085	0.085	0.000	0.000	0.000
147	A	258	ASN	0	0.002	-0.022	35.758	0.003	0.003	0.000	0.000	0.000
148	A	259	ARG	1	0.824	0.900	36.818	7.226	7.226	0.000	0.000	0.000
149	A	260	MET	0	-0.067	-0.019	32.036	-0.061	-0.061	0.000	0.000	0.000
150	A	261	SER	0	0.102	0.065	36.294	-0.087	-0.087	0.000	0.000	0.000
151	A	262	PRO	0	0.010	-0.012	35.510	-0.223	-0.223	0.000	0.000	0.000
152	A	263	GLY	0	0.060	0.039	34.583	-0.211	-0.211	0.000	0.000	0.000
153	A	264	ALA	0	-0.062	-0.032	34.316	-0.201	-0.201	0.000	0.000	0.000
154	A	265	LEU	0	0.003	0.000	30.867	-0.320	-0.320	0.000	0.000	0.000
155	A	266	ALA	0	0.034	0.018	30.028	-0.392	-0.392	0.000	0.000	0.000
156	A	267	ILE	0	-0.002	-0.003	30.071	-0.262	-0.262	0.000	0.000	0.000
157	A	268	ILE	0	-0.073	-0.021	26.545	-0.297	-0.297	0.000	0.000	0.000
158	A	269	PHE	0	0.032	-0.007	24.397	-0.536	-0.536	0.000	0.000	0.000
159	A	270	ALA	0	0.040	0.034	25.440	-0.369	-0.369	0.000	0.000	0.000
160	A	271	PRO	0	0.000	-0.006	24.592	-0.260	-0.260	0.000	0.000	0.000
161	A	272	CYS	0	-0.117	-0.046	21.395	-0.662	-0.662	0.000	0.000	0.000
162	A	273	LEU	0	-0.015	0.009	21.161	-0.514	-0.514	0.000	0.000	0.000
163	A	274	LEU	0	0.012	0.003	23.582	-0.105	-0.105	0.000	0.000	0.000
164	A	275	ARG	1	0.876	0.932	16.485	15.716	15.716	0.000	0.000	0.000
165	A	276	CYS	0	-0.026	-0.006	22.995	-0.129	-0.129	0.000	0.000	0.000
166	A	277	PRO	0	0.059	0.023	22.063	-0.532	-0.532	0.000	0.000	0.000
167	A	278	ASP	-1	-0.816	-0.900	22.590	-11.065	-11.065	0.000	0.000	0.000
168	A	279	ASN	0	-0.003	-0.019	18.426	-0.603	-0.603	0.000	0.000	0.000
169	A	280	SER	0	-0.043	-0.032	18.278	-0.239	-0.239	0.000	0.000	0.000
170	A	281	ASP	-1	-0.798	-0.855	20.039	-10.698	-10.698	0.000	0.000	0.000
171	A	282	PRO	0	0.004	-0.013	22.368	0.319	0.319	0.000	0.000	0.000
172	A	283	LEU	0	-0.045	-0.015	25.135	0.348	0.348	0.000	0.000	0.000
173	A	284	THR	0	0.007	-0.029	27.659	0.513	0.513	0.000	0.000	0.000
174	A	285	SER	0	-0.028	-0.016	26.534	0.201	0.201	0.000	0.000	0.000
175	A	286	MET	0	-0.014	-0.004	28.441	0.175	0.175	0.000	0.000	0.000
176	A	287	LYS	1	0.776	0.892	29.552	9.963	9.963	0.000	0.000	0.000
177	A	288	ASP	-1	-0.770	-0.889	30.429	-9.020	-9.020	0.000	0.000	0.000
178	A	289	VAL	0	0.012	0.015	29.423	-0.021	-0.021	0.000	0.000	0.000
179	A	290	LEU	0	0.027	0.008	31.488	-0.063	-0.063	0.000	0.000	0.000
180	A	291	LYS	1	0.854	0.937	33.303	8.564	8.564	0.000	0.000	0.000
181	A	292	ILE	0	0.055	0.026	27.308	0.058	0.058	0.000	0.000	0.000
182	A	293	THR	0	-0.050	-0.038	30.927	-0.137	-0.137	0.000	0.000	0.000
183	A	294	THR	0	-0.013	-0.018	32.475	0.110	0.110	0.000	0.000	0.000
184	A	295	CYS	0	-0.009	0.014	31.472	0.122	0.122	0.000	0.000	0.000
185	A	296	VAL	0	0.040	0.020	28.565	0.046	0.046	0.000	0.000	0.000
186	A	297	GLU	-1	-0.844	-0.911	31.879	-7.989	-7.989	0.000	0.000	0.000
187	A	298	MET	0	-0.057	-0.015	35.104	0.228	0.228	0.000	0.000	0.000
188	A	299	LEU	0	0.049	0.041	30.995	0.144	0.144	0.000	0.000	0.000
189	A	300	ILE	0	-0.004	-0.007	31.337	0.124	0.124	0.000	0.000	0.000
190	A	301	LYS	1	0.822	0.877	35.111	7.963	7.963	0.000	0.000	0.000
191	A	302	GLU	-1	-0.755	-0.833	38.313	-7.211	-7.211	0.000	0.000	0.000
192	A	303	GLN	0	0.037	0.030	34.408	0.297	0.297	0.000	0.000	0.000
193	A	304	MET	0	0.013	0.006	37.721	0.119	0.119	0.000	0.000	0.000
194	A	305	ARG	1	0.797	0.866	39.587	7.240	7.240	0.000	0.000	0.000
195	A	306	LYS	1	0.900	0.948	38.188	8.134	8.134	0.000	0.000	0.000
196	A	307	TYR	0	0.003	0.009	37.732	0.008	0.008	0.000	0.000	0.000
197	A	308	LYS	1	0.931	0.955	41.418	7.325	7.325	0.000	0.000	0.000
198	A	309	VAL	0	0.003	0.006	44.657	0.113	0.113	0.000	0.000	0.000
199	A	310	LYS	1	0.854	0.917	42.804	7.059	7.059	0.000	0.000	0.000
200	A	311	MET	0	-0.028	-0.005	42.522	0.016	0.016	0.000	0.000	0.000
201	A	312	GLU	-1	-0.914	-0.949	45.927	-6.188	-6.188	0.000	0.000	0.000
202	A	313	GLU	-1	-0.853	-0.923	47.889	-6.608	-6.608	0.000	0.000	0.000
203	A	314	ILE	0	-0.024	-0.020	43.311	0.025	0.025	0.000	0.000	0.000
204	A	315	SER	0	-0.092	-0.042	47.724	0.058	0.058	0.000	0.000	0.000
205	A	316	GLN	0	-0.037	-0.007	50.119	0.218	0.218	0.000	0.000	0.000
206	A	317	LEU	0	-0.048	-0.024	52.641	-0.063	-0.063	0.000	0.000	0.000
207	A	318	GLU	-1	-1.008	-1.009	54.009	-5.737	-5.737	0.000	0.000	0.000
208	A	319	ALA	-1	-0.958	-0.964	52.854	-6.166	-6.166	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:112:VAL)