FMO DATABASE

FMODB ID: JYM49

Calculation Name: 2QYM-A-Xray547

Preferred Name: Phosphodiesterase 4C

Target Type: SINGLE PROTEIN

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QYM

Chain ID: A

ChEMBL ID: CHEMBL291

UniProt ID: Q08493

Base Structure: X-ray

Registration Date: 2025-10-04

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4387922.836745
FMO2-HF: Nuclear repulsion	4272096.359551
FMO2-HF: Total energy	-115826.477194
FMO2-MP2: Total energy	-116165.773343

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:201:VAL)

Summations of interaction energy for fragment #1(A:201: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.
-204.946	-197.332	4.837	-3.855	-8.597	-0.043

Interaction energy analysis for fragmet #1(A:201:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.901

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	203	ARG	1	1.001	1.012	2.589	20.503	23.336	0.791	-1.598	-2.026	-0.017
4	A	204	PHE	0	0.054	0.030	5.118	1.248	1.375	-0.001	-0.010	-0.116	0.000
5	A	205	GLY	0	0.038	0.021	2.469	2.901	3.314	1.006	-0.625	-0.795	0.000
6	A	206	VAL	0	-0.061	-0.027	3.409	-0.461	-0.650	0.002	0.390	-0.203	0.000
45	A	245	PHE	0	-0.030	-0.014	2.620	-2.821	-1.973	0.331	-0.323	-0.856	-0.003
61	A	261	ALA	0	0.044	0.011	2.814	-1.010	-0.197	0.248	-0.300	-0.762	-0.001
62	A	262	ASP	-1	-0.856	-0.933	2.636	-50.412	-47.327	1.799	-1.932	-2.952	-0.021
63	A	263	THR	0	0.003	0.008	3.067	4.173	3.420	0.133	0.771	-0.151	0.000
65	A	265	ALA	0	-0.008	-0.011	2.682	1.652	2.044	0.529	-0.219	-0.702	-0.001
66	A	266	THR	0	-0.042	-0.028	4.757	2.948	2.993	-0.001	-0.009	-0.034	0.000
7	A	207	GLN	0	-0.063	-0.046	5.878	-2.412	-2.412	0.000	0.000	0.000	0.000
8	A	208	THR	0	0.005	-0.019	7.934	2.679	2.679	0.000	0.000	0.000	0.000
9	A	209	ASP	-1	-0.903	-0.944	11.420	-21.504	-21.504	0.000	0.000	0.000	0.000
10	A	210	GLN	0	-0.003	-0.004	13.901	1.118	1.118	0.000	0.000	0.000	0.000
11	A	211	GLU	-1	-0.903	-0.960	7.931	-35.976	-35.976	0.000	0.000	0.000	0.000
12	A	212	GLU	-1	-0.945	-0.967	11.825	-17.149	-17.149	0.000	0.000	0.000	0.000
13	A	213	GLN	0	-0.026	-0.026	14.804	1.077	1.077	0.000	0.000	0.000	0.000
14	A	214	LEU	0	-0.007	0.004	9.729	0.392	0.392	0.000	0.000	0.000	0.000
15	A	215	ALA	0	-0.042	-0.039	11.918	0.100	0.100	0.000	0.000	0.000	0.000
16	A	216	LYS	1	0.972	0.995	13.166	14.293	14.293	0.000	0.000	0.000	0.000
17	A	217	GLU	-1	-0.799	-0.900	16.523	-13.509	-13.509	0.000	0.000	0.000	0.000
18	A	218	LEU	0	-0.013	-0.006	11.068	0.390	0.390	0.000	0.000	0.000	0.000
19	A	219	GLU	-1	-0.928	-0.941	15.058	-15.839	-15.839	0.000	0.000	0.000	0.000
20	A	220	ASP	-1	-0.858	-0.909	17.541	-12.683	-12.683	0.000	0.000	0.000	0.000
21	A	221	THR	0	-0.029	-0.043	14.702	0.130	0.130	0.000	0.000	0.000	0.000
22	A	222	ASN	0	-0.024	-0.018	17.386	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	223	LYS	1	0.852	0.915	20.402	13.228	13.228	0.000	0.000	0.000	0.000
24	A	224	TRP	0	0.036	0.016	22.508	-0.607	-0.607	0.000	0.000	0.000	0.000
25	A	225	GLY	0	-0.006	-0.011	24.990	0.104	0.104	0.000	0.000	0.000	0.000
26	A	226	LEU	0	-0.020	0.008	17.269	0.004	0.004	0.000	0.000	0.000	0.000
27	A	227	ASP	-1	-0.820	-0.912	21.559	-12.597	-12.597	0.000	0.000	0.000	0.000
28	A	228	VAL	0	0.020	-0.015	17.341	-0.715	-0.715	0.000	0.000	0.000	0.000
29	A	229	PHE	0	-0.015	-0.011	18.431	-0.608	-0.608	0.000	0.000	0.000	0.000
30	A	230	LYS	1	0.876	0.941	19.268	12.720	12.720	0.000	0.000	0.000	0.000
31	A	231	VAL	0	-0.010	0.003	13.713	-0.855	-0.855	0.000	0.000	0.000	0.000
32	A	232	ALA	0	-0.004	0.019	14.552	-1.354	-1.354	0.000	0.000	0.000	0.000
33	A	233	GLU	-1	-0.928	-0.963	15.747	-14.397	-14.397	0.000	0.000	0.000	0.000
34	A	234	LEU	0	-0.011	-0.011	14.871	-0.847	-0.847	0.000	0.000	0.000	0.000
35	A	235	SER	0	-0.024	-0.020	10.972	-1.583	-1.583	0.000	0.000	0.000	0.000
36	A	236	GLY	0	-0.015	-0.009	11.443	-1.544	-1.544	0.000	0.000	0.000	0.000
37	A	237	ASN	0	-0.085	-0.050	14.024	0.574	0.574	0.000	0.000	0.000	0.000
38	A	238	ARG	1	0.849	0.950	8.278	27.198	27.198	0.000	0.000	0.000	0.000
39	A	239	PRO	0	0.080	0.041	11.326	-1.428	-1.428	0.000	0.000	0.000	0.000
40	A	240	LEU	0	-0.010	-0.007	12.859	-0.328	-0.328	0.000	0.000	0.000	0.000
41	A	241	THR	0	-0.049	-0.059	6.722	-0.965	-0.965	0.000	0.000	0.000	0.000
42	A	242	ALA	0	0.009	0.001	8.271	-1.562	-1.562	0.000	0.000	0.000	0.000
43	A	243	ILE	0	0.008	0.010	9.291	-0.387	-0.387	0.000	0.000	0.000	0.000
44	A	244	ILE	0	0.002	0.002	9.989	0.314	0.314	0.000	0.000	0.000	0.000
46	A	246	SER	0	-0.013	-0.009	8.129	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	247	ILE	0	0.013	0.012	10.870	0.650	0.650	0.000	0.000	0.000	0.000
48	A	248	PHE	0	-0.024	-0.035	9.487	0.828	0.828	0.000	0.000	0.000	0.000
49	A	249	GLN	0	-0.079	-0.046	6.410	1.997	1.997	0.000	0.000	0.000	0.000
50	A	250	GLU	-1	-0.864	-0.908	11.084	-15.720	-15.720	0.000	0.000	0.000	0.000
51	A	251	ARG	1	0.826	0.903	14.265	15.523	15.523	0.000	0.000	0.000	0.000
52	A	252	ASP	-1	-0.804	-0.886	13.310	-19.115	-19.115	0.000	0.000	0.000	0.000
53	A	253	LEU	0	-0.003	0.006	12.572	0.173	0.173	0.000	0.000	0.000	0.000
54	A	254	LEU	0	-0.023	-0.012	5.997	0.045	0.045	0.000	0.000	0.000	0.000
55	A	255	LYS	1	0.866	0.938	10.382	18.080	18.080	0.000	0.000	0.000	0.000
56	A	256	THR	0	-0.015	-0.010	13.091	0.988	0.988	0.000	0.000	0.000	0.000
57	A	257	PHE	0	-0.036	-0.029	14.149	1.194	1.194	0.000	0.000	0.000	0.000
58	A	258	GLN	0	-0.091	-0.047	12.162	-0.307	-0.307	0.000	0.000	0.000	0.000
59	A	259	ILE	0	0.016	0.029	8.433	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	260	PRO	0	0.021	0.017	6.470	-2.074	-2.074	0.000	0.000	0.000	0.000
64	A	264	LEU	0	-0.019	-0.006	5.040	2.368	2.368	0.000	0.000	0.000	0.000
67	A	267	TYR	0	0.003	-0.020	7.503	2.556	2.556	0.000	0.000	0.000	0.000
68	A	268	LEU	0	-0.030	-0.007	7.113	1.941	1.941	0.000	0.000	0.000	0.000
69	A	269	LEU	0	0.010	0.006	5.822	1.965	1.965	0.000	0.000	0.000	0.000
70	A	270	MET	0	-0.015	0.001	9.573	2.101	2.101	0.000	0.000	0.000	0.000
71	A	271	LEU	0	-0.018	-0.005	12.369	1.549	1.549	0.000	0.000	0.000	0.000
72	A	272	GLU	-1	-0.718	-0.826	11.626	-19.773	-19.773	0.000	0.000	0.000	0.000
73	A	273	GLY	0	-0.009	-0.002	13.600	0.935	0.935	0.000	0.000	0.000	0.000
74	A	274	HIS	0	-0.052	-0.045	15.421	1.613	1.613	0.000	0.000	0.000	0.000
75	A	275	TYR	0	-0.060	-0.041	16.739	1.114	1.114	0.000	0.000	0.000	0.000
76	A	276	HIS	1	0.805	0.889	19.374	11.820	11.820	0.000	0.000	0.000	0.000
77	A	277	ALA	0	0.054	0.019	19.823	0.318	0.318	0.000	0.000	0.000	0.000
78	A	278	ASN	0	-0.018	-0.008	21.708	-0.164	-0.164	0.000	0.000	0.000	0.000
79	A	279	VAL	0	-0.013	0.019	24.730	0.512	0.512	0.000	0.000	0.000	0.000
80	A	280	ALA	0	0.045	0.028	24.934	-0.400	-0.400	0.000	0.000	0.000	0.000
81	A	281	TYR	0	-0.021	-0.025	25.675	-0.378	-0.378	0.000	0.000	0.000	0.000
82	A	282	HIS	1	0.801	0.890	24.229	10.104	10.104	0.000	0.000	0.000	0.000
83	A	283	ASN	0	-0.046	-0.038	20.500	-0.686	-0.686	0.000	0.000	0.000	0.000
84	A	284	SER	0	0.004	-0.042	15.374	0.428	0.428	0.000	0.000	0.000	0.000
85	A	285	LEU	0	0.009	0.015	17.464	-0.489	-0.489	0.000	0.000	0.000	0.000
86	A	286	HIS	1	0.869	0.950	19.119	11.766	11.766	0.000	0.000	0.000	0.000
87	A	287	ALA	0	-0.016	0.001	17.527	0.132	0.132	0.000	0.000	0.000	0.000
88	A	288	ALA	0	-0.012	-0.009	15.740	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	289	ASP	-1	-0.810	-0.910	17.024	-12.287	-12.287	0.000	0.000	0.000	0.000
90	A	290	VAL	0	-0.001	0.040	20.400	0.195	0.195	0.000	0.000	0.000	0.000
91	A	291	ALA	0	-0.004	-0.013	16.415	0.178	0.178	0.000	0.000	0.000	0.000
92	A	292	GLN	0	-0.062	-0.050	17.440	0.206	0.206	0.000	0.000	0.000	0.000
93	A	293	SER	0	-0.003	-0.009	18.787	0.448	0.448	0.000	0.000	0.000	0.000
94	A	294	THR	0	-0.002	-0.028	20.405	0.507	0.507	0.000	0.000	0.000	0.000
95	A	295	HIS	0	0.004	0.003	17.793	0.230	0.230	0.000	0.000	0.000	0.000
96	A	296	VAL	0	0.020	0.010	19.908	0.176	0.176	0.000	0.000	0.000	0.000
97	A	297	LEU	0	0.012	0.016	22.850	0.370	0.370	0.000	0.000	0.000	0.000
98	A	298	LEU	0	-0.035	-0.019	20.814	0.338	0.338	0.000	0.000	0.000	0.000
99	A	299	ALA	0	-0.082	-0.031	22.463	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	300	THR	0	-0.020	-0.016	24.455	0.216	0.216	0.000	0.000	0.000	0.000
101	A	301	PRO	0	0.028	0.015	28.191	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	302	ALA	0	0.037	0.023	30.513	0.029	0.029	0.000	0.000	0.000	0.000
103	A	303	LEU	0	-0.054	-0.039	28.360	0.195	0.195	0.000	0.000	0.000	0.000
104	A	304	GLU	-1	-0.926	-0.953	27.757	-10.418	-10.418	0.000	0.000	0.000	0.000
105	A	305	ALA	0	-0.060	-0.046	27.145	0.284	0.284	0.000	0.000	0.000	0.000
106	A	306	VAL	0	-0.022	0.010	28.224	0.127	0.127	0.000	0.000	0.000	0.000
107	A	307	PHE	0	-0.029	-0.015	25.333	0.117	0.117	0.000	0.000	0.000	0.000
108	A	308	THR	0	-0.028	-0.049	24.466	-0.369	-0.369	0.000	0.000	0.000	0.000
109	A	309	ASP	-1	-0.840	-0.934	19.153	-13.777	-13.777	0.000	0.000	0.000	0.000
110	A	310	LEU	0	-0.070	-0.037	19.489	-0.520	-0.520	0.000	0.000	0.000	0.000
111	A	311	GLU	-1	-0.779	-0.862	21.238	-10.742	-10.742	0.000	0.000	0.000	0.000
112	A	312	ILE	0	0.054	0.034	18.474	-0.158	-0.158	0.000	0.000	0.000	0.000
113	A	313	LEU	0	-0.030	-0.010	14.207	-0.292	-0.292	0.000	0.000	0.000	0.000
114	A	314	ALA	0	-0.029	-0.023	17.728	-0.385	-0.385	0.000	0.000	0.000	0.000
115	A	315	ALA	0	0.077	0.029	20.368	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	316	LEU	0	-0.001	0.014	15.770	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	317	PHE	0	0.013	-0.004	14.528	-0.258	-0.258	0.000	0.000	0.000	0.000
118	A	318	ALA	0	0.010	-0.002	16.892	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	319	SER	0	0.017	0.009	18.948	0.336	0.336	0.000	0.000	0.000	0.000
120	A	320	ALA	0	0.023	0.028	14.796	0.119	0.119	0.000	0.000	0.000	0.000
121	A	321	ILE	0	-0.007	0.005	16.906	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	322	HIS	1	0.780	0.881	18.846	12.688	12.688	0.000	0.000	0.000	0.000
123	A	323	ASP	-1	-0.770	-0.922	21.456	-10.791	-10.791	0.000	0.000	0.000	0.000
124	A	324	VAL	0	-0.063	-0.018	18.638	0.068	0.068	0.000	0.000	0.000	0.000
125	A	325	ASP	-1	-0.834	-0.911	21.034	-11.536	-11.536	0.000	0.000	0.000	0.000
126	A	326	HIS	0	0.011	0.039	22.945	0.324	0.324	0.000	0.000	0.000	0.000
127	A	327	PRO	0	-0.011	0.010	25.728	-0.339	-0.339	0.000	0.000	0.000	0.000
128	A	328	GLY	0	0.035	0.010	28.314	0.109	0.109	0.000	0.000	0.000	0.000
129	A	329	VAL	0	-0.045	-0.043	29.651	0.172	0.172	0.000	0.000	0.000	0.000
130	A	330	SER	0	-0.035	-0.017	32.644	0.115	0.115	0.000	0.000	0.000	0.000
131	A	331	ASN	0	-0.109	-0.056	31.323	0.408	0.408	0.000	0.000	0.000	0.000
132	A	332	GLN	-1	-0.921	-0.962	31.886	-9.029	-9.029	0.000	0.000	0.000	0.000
133	A	346	ASN	0	-0.037	-0.029	37.207	0.154	0.154	0.000	0.000	0.000	0.000
134	A	347	ASP	-1	-0.865	-0.938	37.998	-7.443	-7.443	0.000	0.000	0.000	0.000
135	A	348	ALA	0	-0.058	-0.027	36.691	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	349	SER	0	0.005	-0.031	32.010	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	350	VAL	0	-0.008	0.003	31.606	-0.314	-0.314	0.000	0.000	0.000	0.000
138	A	351	LEU	0	0.054	0.038	28.348	-0.286	-0.286	0.000	0.000	0.000	0.000
139	A	352	GLU	-1	-0.815	-0.924	27.352	-10.088	-10.088	0.000	0.000	0.000	0.000
140	A	353	ASN	0	-0.042	-0.034	26.718	-0.543	-0.543	0.000	0.000	0.000	0.000
141	A	354	HIS	0	-0.062	-0.030	25.743	-0.164	-0.164	0.000	0.000	0.000	0.000
142	A	355	HIS	1	0.831	0.921	23.536	10.995	10.995	0.000	0.000	0.000	0.000
143	A	356	LEU	0	0.016	0.011	22.303	-0.644	-0.644	0.000	0.000	0.000	0.000
144	A	357	ALA	0	-0.044	-0.015	22.699	-0.452	-0.452	0.000	0.000	0.000	0.000
145	A	358	VAL	0	-0.031	-0.020	19.789	-0.442	-0.442	0.000	0.000	0.000	0.000
146	A	359	GLY	0	0.082	0.033	18.433	-0.665	-0.665	0.000	0.000	0.000	0.000
147	A	360	PHE	0	-0.019	-0.026	17.841	-0.787	-0.787	0.000	0.000	0.000	0.000
148	A	361	LYS	1	0.917	0.970	19.298	12.804	12.804	0.000	0.000	0.000	0.000
149	A	362	LEU	0	0.002	0.005	15.189	-0.207	-0.207	0.000	0.000	0.000	0.000
150	A	363	LEU	0	-0.054	-0.015	14.260	-0.872	-0.872	0.000	0.000	0.000	0.000
151	A	364	GLN	0	-0.074	-0.040	15.634	0.034	0.034	0.000	0.000	0.000	0.000
152	A	365	ALA	0	0.000	0.016	14.520	0.407	0.407	0.000	0.000	0.000	0.000
153	A	366	GLU	-1	-0.930	-0.976	12.409	-19.965	-19.965	0.000	0.000	0.000	0.000
154	A	367	ASN	0	-0.027	-0.012	6.804	0.188	0.188	0.000	0.000	0.000	0.000
155	A	368	CYS	0	0.012	0.011	9.239	-2.270	-2.270	0.000	0.000	0.000	0.000
156	A	369	ASP	-1	-0.715	-0.837	11.507	-16.532	-16.532	0.000	0.000	0.000	0.000
157	A	370	ILE	0	0.006	-0.002	9.302	-0.554	-0.554	0.000	0.000	0.000	0.000
158	A	371	PHE	0	-0.004	-0.011	11.701	0.147	0.147	0.000	0.000	0.000	0.000
159	A	372	GLN	0	-0.071	-0.034	10.340	1.181	1.181	0.000	0.000	0.000	0.000
160	A	373	ASN	0	-0.038	-0.024	12.638	1.682	1.682	0.000	0.000	0.000	0.000
161	A	374	LEU	0	-0.041	0.008	16.077	0.698	0.698	0.000	0.000	0.000	0.000
162	A	375	SER	0	-0.001	-0.025	18.716	0.540	0.540	0.000	0.000	0.000	0.000
163	A	376	ALA	0	0.053	0.006	22.286	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	377	LYS	1	0.958	0.978	24.426	9.933	9.933	0.000	0.000	0.000	0.000
165	A	378	GLN	0	0.079	0.057	21.134	0.144	0.144	0.000	0.000	0.000	0.000
166	A	379	ARG	1	0.847	0.906	17.272	15.366	15.366	0.000	0.000	0.000	0.000
167	A	380	LEU	0	-0.020	-0.012	22.255	0.066	0.066	0.000	0.000	0.000	0.000
168	A	381	SER	0	-0.020	-0.011	25.214	0.336	0.336	0.000	0.000	0.000	0.000
169	A	382	LEU	0	0.050	0.033	18.247	0.241	0.241	0.000	0.000	0.000	0.000
170	A	383	ARG	1	0.941	0.974	22.694	11.750	11.750	0.000	0.000	0.000	0.000
171	A	384	ARG	1	0.894	0.958	23.785	10.144	10.144	0.000	0.000	0.000	0.000
172	A	385	MET	0	0.016	0.020	23.581	0.165	0.165	0.000	0.000	0.000	0.000
173	A	386	VAL	0	0.005	0.005	20.354	0.022	0.022	0.000	0.000	0.000	0.000
174	A	387	ILE	0	-0.022	-0.016	23.464	0.068	0.068	0.000	0.000	0.000	0.000
175	A	388	ASP	-1	-0.868	-0.945	26.548	-9.548	-9.548	0.000	0.000	0.000	0.000
176	A	389	MET	0	-0.004	0.020	23.720	0.176	0.176	0.000	0.000	0.000	0.000
177	A	390	VAL	0	-0.008	0.007	22.860	0.035	0.035	0.000	0.000	0.000	0.000
178	A	391	LEU	0	-0.032	-0.021	25.825	0.245	0.245	0.000	0.000	0.000	0.000
179	A	392	ALA	0	-0.028	-0.013	28.850	0.346	0.346	0.000	0.000	0.000	0.000
180	A	393	THR	0	-0.009	-0.011	25.681	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	394	ASP	-1	-0.776	-0.822	28.918	-8.564	-8.564	0.000	0.000	0.000	0.000
182	A	395	MET	0	0.052	0.019	31.832	0.143	0.143	0.000	0.000	0.000	0.000
183	A	396	SER	0	-0.093	-0.058	34.307	0.278	0.278	0.000	0.000	0.000	0.000
184	A	397	LYS	1	0.858	0.919	33.849	8.819	8.819	0.000	0.000	0.000	0.000
185	A	398	HIS	0	0.045	0.045	35.533	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	399	MET	0	0.017	-0.005	36.431	0.030	0.030	0.000	0.000	0.000	0.000
187	A	400	ASN	0	-0.048	-0.014	38.617	0.243	0.243	0.000	0.000	0.000	0.000
188	A	401	LEU	0	0.048	0.034	32.523	0.037	0.037	0.000	0.000	0.000	0.000
189	A	402	LEU	0	0.037	0.030	36.395	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	403	ALA	0	-0.021	-0.004	38.391	0.122	0.122	0.000	0.000	0.000	0.000
191	A	404	ASP	-1	-0.900	-0.944	37.117	-7.738	-7.738	0.000	0.000	0.000	0.000
192	A	405	LEU	0	-0.033	-0.022	34.459	0.022	0.022	0.000	0.000	0.000	0.000
193	A	406	LYS	1	0.928	0.947	37.655	7.235	7.235	0.000	0.000	0.000	0.000
194	A	407	THR	0	0.004	0.004	41.134	0.159	0.159	0.000	0.000	0.000	0.000
195	A	408	MET	0	-0.057	-0.020	35.766	0.092	0.092	0.000	0.000	0.000	0.000
196	A	409	VAL	0	-0.029	0.000	38.698	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	410	GLU	-1	-0.976	-0.986	40.694	-6.475	-6.475	0.000	0.000	0.000	0.000
198	A	411	THR	0	-0.115	-0.075	41.906	0.067	0.067	0.000	0.000	0.000	0.000
199	A	412	LYS	1	0.838	0.931	38.512	7.680	7.680	0.000	0.000	0.000	0.000
200	A	413	LYS	1	0.910	0.956	39.856	7.222	7.222	0.000	0.000	0.000	0.000
201	A	414	VAL	0	0.031	0.012	38.451	-0.196	-0.196	0.000	0.000	0.000	0.000
202	A	415	THR	0	-0.012	-0.008	36.832	0.205	0.205	0.000	0.000	0.000	0.000
203	A	416	SER	0	-0.040	-0.042	39.580	0.014	0.014	0.000	0.000	0.000	0.000
204	A	417	LEU	0	-0.023	-0.012	35.385	0.114	0.114	0.000	0.000	0.000	0.000
205	A	418	GLY	0	-0.002	0.012	37.069	-0.109	-0.109	0.000	0.000	0.000	0.000
206	A	419	VAL	0	-0.008	0.026	32.404	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	420	LEU	0	0.012	-0.003	33.559	0.301	0.301	0.000	0.000	0.000	0.000
208	A	421	LEU	0	-0.048	-0.020	34.763	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	422	LEU	0	0.010	0.004	32.085	0.144	0.144	0.000	0.000	0.000	0.000
210	A	423	ASP	-1	-0.879	-0.942	33.658	-8.443	-8.443	0.000	0.000	0.000	0.000
211	A	424	ASN	0	-0.114	-0.059	34.933	-0.088	-0.088	0.000	0.000	0.000	0.000
212	A	425	TYR	0	0.033	0.002	28.601	-0.204	-0.204	0.000	0.000	0.000	0.000
213	A	426	SER	0	0.006	-0.017	32.803	-0.202	-0.202	0.000	0.000	0.000	0.000
214	A	427	ASP	-1	-0.805	-0.876	35.313	-7.828	-7.828	0.000	0.000	0.000	0.000
215	A	428	ARG	1	0.846	0.909	29.344	9.516	9.516	0.000	0.000	0.000	0.000
216	A	429	ILE	0	-0.054	-0.020	28.206	-0.221	-0.221	0.000	0.000	0.000	0.000
217	A	430	GLN	0	0.061	0.021	30.719	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	431	VAL	0	0.030	0.026	30.308	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	432	LEU	0	-0.010	-0.013	25.139	-0.225	-0.225	0.000	0.000	0.000	0.000
220	A	433	GLN	0	-0.065	-0.053	27.271	-0.130	-0.130	0.000	0.000	0.000	0.000
221	A	434	ASN	0	-0.002	-0.016	29.175	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	435	LEU	0	-0.008	0.028	24.388	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	436	VAL	0	-0.011	-0.023	23.418	-0.229	-0.229	0.000	0.000	0.000	0.000
224	A	437	HIS	0	-0.020	-0.018	25.803	-0.338	-0.338	0.000	0.000	0.000	0.000
225	A	438	CYS	0	-0.022	-0.011	28.988	0.151	0.151	0.000	0.000	0.000	0.000
226	A	439	ALA	0	0.005	-0.003	23.683	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	440	ASP	-1	-0.828	-0.910	25.523	-11.237	-11.237	0.000	0.000	0.000	0.000
228	A	441	LEU	0	-0.015	-0.015	26.549	0.083	0.083	0.000	0.000	0.000	0.000
229	A	442	SER	0	0.028	0.025	25.706	0.271	0.271	0.000	0.000	0.000	0.000
230	A	443	ASN	0	-0.030	0.004	25.724	0.334	0.334	0.000	0.000	0.000	0.000
231	A	444	PRO	0	0.022	0.008	28.950	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	445	THR	0	0.035	0.027	30.016	0.155	0.155	0.000	0.000	0.000	0.000
233	A	446	LYS	1	0.841	0.935	23.425	11.788	11.788	0.000	0.000	0.000	0.000
234	A	447	PRO	0	0.088	0.028	27.831	0.282	0.282	0.000	0.000	0.000	0.000
235	A	448	LEU	0	0.096	0.058	30.102	-0.284	-0.284	0.000	0.000	0.000	0.000
236	A	449	PRO	0	-0.040	-0.036	29.223	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	450	LEU	0	0.002	0.020	24.556	-0.159	-0.159	0.000	0.000	0.000	0.000
238	A	451	TYR	0	0.038	0.028	27.838	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	452	ARG	1	0.963	0.979	30.502	8.601	8.601	0.000	0.000	0.000	0.000
240	A	453	GLN	0	-0.011	-0.003	25.995	-0.125	-0.125	0.000	0.000	0.000	0.000
241	A	454	TRP	0	-0.005	-0.005	21.929	-0.109	-0.109	0.000	0.000	0.000	0.000
242	A	455	THR	0	-0.006	-0.015	28.578	0.120	0.120	0.000	0.000	0.000	0.000
243	A	456	ASP	-1	-0.953	-0.970	30.614	-9.379	-9.379	0.000	0.000	0.000	0.000
244	A	457	ARG	1	0.935	0.969	22.852	12.098	12.098	0.000	0.000	0.000	0.000
245	A	458	ILE	0	-0.013	-0.004	29.440	0.023	0.023	0.000	0.000	0.000	0.000
246	A	459	MET	0	-0.039	-0.021	31.576	0.267	0.267	0.000	0.000	0.000	0.000
247	A	460	ALA	0	0.012	0.005	30.879	0.146	0.146	0.000	0.000	0.000	0.000
248	A	461	GLU	-1	-0.751	-0.874	28.087	-10.337	-10.337	0.000	0.000	0.000	0.000
249	A	462	PHE	0	-0.062	-0.020	31.709	0.161	0.161	0.000	0.000	0.000	0.000
250	A	463	PHE	0	-0.036	-0.018	35.158	0.296	0.296	0.000	0.000	0.000	0.000
251	A	464	GLN	0	-0.075	-0.020	29.690	0.257	0.257	0.000	0.000	0.000	0.000
252	A	465	GLN	-1	-0.952	-0.950	34.478	-8.017	-8.017	0.000	0.000	0.000	0.000
253	A	491	GLN	1	0.731	0.850	47.735	6.355	6.355	0.000	0.000	0.000	0.000
254	A	492	VAL	0	0.062	0.023	44.168	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	493	GLY	0	0.085	0.036	42.563	0.078	0.078	0.000	0.000	0.000	0.000
256	A	494	PHE	0	-0.020	0.002	32.824	0.025	0.025	0.000	0.000	0.000	0.000
257	A	495	ILE	0	0.078	0.038	37.017	-0.103	-0.103	0.000	0.000	0.000	0.000
258	A	496	ASP	-1	-0.791	-0.857	38.968	-7.048	-7.048	0.000	0.000	0.000	0.000
259	A	497	TYR	-1	-0.847	-0.931	41.909	-6.402	-6.402	0.000	0.000	0.000	0.000
260	A	498	ILE	0	-0.078	-0.034	35.921	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	499	ALA	0	0.019	0.007	34.974	-0.090	-0.090	0.000	0.000	0.000	0.000
262	A	500	HIS	0	0.026	0.009	36.378	-0.245	-0.245	0.000	0.000	0.000	0.000
263	A	501	PRO	0	-0.015	-0.005	38.965	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	502	LEU	0	-0.024	0.000	32.499	0.057	0.057	0.000	0.000	0.000	0.000
265	A	503	TRP	0	0.014	-0.018	28.901	-0.095	-0.095	0.000	0.000	0.000	0.000
266	A	504	GLU	-1	-0.875	-0.917	35.602	-7.135	-7.135	0.000	0.000	0.000	0.000
267	A	505	THR	0	-0.006	-0.008	37.917	0.101	0.101	0.000	0.000	0.000	0.000
268	A	506	TRP	0	0.037	0.002	29.426	-0.053	-0.053	0.000	0.000	0.000	0.000
269	A	507	ALA	0	0.020	0.006	35.110	-0.110	-0.110	0.000	0.000	0.000	0.000
270	A	508	ASP	-1	-0.879	-0.936	36.575	-7.263	-7.263	0.000	0.000	0.000	0.000
271	A	509	LEU	0	-0.082	-0.034	33.595	0.083	0.083	0.000	0.000	0.000	0.000
272	A	510	VAL	0	-0.033	-0.030	31.752	0.026	0.026	0.000	0.000	0.000	0.000
273	A	511	HIS	0	-0.001	0.044	35.010	-0.154	-0.154	0.000	0.000	0.000	0.000
274	A	512	PRO	0	-0.041	-0.041	36.537	0.102	0.102	0.000	0.000	0.000	0.000
275	A	513	ASP	-1	-0.814	-0.931	31.783	-9.155	-9.155	0.000	0.000	0.000	0.000
276	A	514	ALA	0	-0.013	-0.009	32.240	-0.258	-0.258	0.000	0.000	0.000	0.000
277	A	515	GLN	0	-0.044	-0.027	33.583	0.069	0.069	0.000	0.000	0.000	0.000
278	A	516	ASP	-1	-0.844	-0.923	32.703	-8.837	-8.837	0.000	0.000	0.000	0.000
279	A	517	LEU	0	-0.079	-0.025	29.140	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	518	LEU	0	-0.012	-0.011	33.234	0.035	0.035	0.000	0.000	0.000	0.000
281	A	519	ASP	-1	-0.815	-0.891	36.860	-7.699	-7.699	0.000	0.000	0.000	0.000
282	A	520	THR	0	-0.057	-0.043	31.857	0.007	0.007	0.000	0.000	0.000	0.000
283	A	521	LEU	0	-0.065	-0.031	35.061	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	522	GLU	-1	-0.974	-0.983	36.493	-6.958	-6.958	0.000	0.000	0.000	0.000
285	A	523	ASP	-1	-0.895	-0.949	37.092	-7.791	-7.791	0.000	0.000	0.000	0.000
286	A	524	ASN	0	-0.150	-0.110	32.800	0.084	0.084	0.000	0.000	0.000	0.000
287	A	525	ARG	1	0.763	0.845	37.319	6.992	6.992	0.000	0.000	0.000	0.000
288	A	526	GLU	-1	-0.901	-0.937	40.611	-6.492	-6.492	0.000	0.000	0.000	0.000
289	A	527	TRP	0	-0.104	-0.061	39.663	-0.075	-0.075	0.000	0.000	0.000	0.000
290	A	528	TYR	0	-0.112	-0.062	43.738	0.043	0.043	0.000	0.000	0.000	0.000
291	A	529	GLN	-1	-0.922	-0.935	41.812	-7.099	-7.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:201:VAL)