FMO DATABASE

FMODB ID: M89QZ

Calculation Name: 3PE5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PE5

Chain ID: A

ChEMBL ID:

UniProt ID: A7VV38

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	278
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3810614.059921
FMO2-HF: Nuclear repulsion	3701026.278402
FMO2-HF: Total energy	-109587.78152
FMO2-MP2: Total energy	-109903.620783

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:101:THR)

Summations of interaction energy for fragment #1(A:101:THR)

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.
-235.841	-233.251	0.049	-1.384	-1.255	-0.006

Interaction energy analysis for fragmet #1(A:101:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.884

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	103	ILE	0	-0.013	0.002	3.158	-14.710	-12.120	0.049	-1.384	-1.255	-0.006
4	A	104	LYS	1	0.842	0.901	5.547	35.637	35.637	0.000	0.000	0.000	0.000
5	A	105	ASP	-1	-0.739	-0.841	7.599	-23.171	-23.171	0.000	0.000	0.000	0.000
6	A	106	PRO	0	-0.043	-0.024	10.583	1.281	1.281	0.000	0.000	0.000	0.000
7	A	107	MET	0	-0.074	-0.029	13.366	1.535	1.535	0.000	0.000	0.000	0.000
8	A	108	VAL	0	-0.018	-0.010	13.318	1.400	1.400	0.000	0.000	0.000	0.000
9	A	109	LEU	0	-0.026	0.011	13.631	-1.285	-1.285	0.000	0.000	0.000	0.000
10	A	110	ASN	0	0.003	0.003	11.262	2.983	2.983	0.000	0.000	0.000	0.000
11	A	111	ILE	0	0.001	-0.013	15.033	-0.261	-0.261	0.000	0.000	0.000	0.000
12	A	112	MET	0	0.002	0.016	14.745	0.773	0.773	0.000	0.000	0.000	0.000
13	A	113	LEU	0	-0.013	-0.008	17.657	0.602	0.602	0.000	0.000	0.000	0.000
14	A	114	PHE	0	0.024	-0.008	16.936	-0.196	-0.196	0.000	0.000	0.000	0.000
15	A	115	GLY	0	0.049	0.025	22.528	0.456	0.456	0.000	0.000	0.000	0.000
16	A	116	SER	0	-0.030	-0.026	26.018	0.001	0.001	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.754	-0.854	27.927	-8.697	-8.697	0.000	0.000	0.000	0.000
18	A	118	GLU	-1	-0.870	-0.915	29.588	-9.669	-9.669	0.000	0.000	0.000	0.000
19	A	119	ARG	1	0.873	0.909	28.952	8.984	8.984	0.000	0.000	0.000	0.000
20	A	120	PRO	0	-0.032	-0.025	26.905	0.188	0.188	0.000	0.000	0.000	0.000
21	A	121	GLY	0	0.064	0.060	29.477	0.225	0.225	0.000	0.000	0.000	0.000
22	A	122	GLU	-1	-0.981	-1.008	31.784	-8.551	-8.551	0.000	0.000	0.000	0.000
23	A	123	THR	0	-0.095	-0.043	30.517	0.017	0.017	0.000	0.000	0.000	0.000
24	A	124	GLY	0	-0.007	-0.001	26.380	0.019	0.019	0.000	0.000	0.000	0.000
25	A	125	TYR	0	0.007	-0.002	22.356	0.006	0.006	0.000	0.000	0.000	0.000
26	A	126	GLY	0	0.016	0.035	25.664	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	127	ARG	1	0.845	0.900	25.571	10.060	10.060	0.000	0.000	0.000	0.000
28	A	128	SER	0	-0.048	-0.033	22.866	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	129	ASP	-1	-0.815	-0.896	23.943	-11.108	-11.108	0.000	0.000	0.000	0.000
30	A	130	THR	0	-0.024	-0.011	24.251	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	131	MET	0	-0.003	0.019	16.102	0.036	0.036	0.000	0.000	0.000	0.000
32	A	132	MET	0	-0.010	-0.010	20.476	0.118	0.118	0.000	0.000	0.000	0.000
33	A	133	LEU	0	0.014	0.010	13.604	0.025	0.025	0.000	0.000	0.000	0.000
34	A	134	LEU	0	-0.004	0.005	17.934	0.415	0.415	0.000	0.000	0.000	0.000
35	A	135	SER	0	0.015	-0.013	15.338	-0.570	-0.570	0.000	0.000	0.000	0.000
36	A	136	ILE	0	-0.041	-0.024	17.899	1.005	1.005	0.000	0.000	0.000	0.000
37	A	137	ASP	-1	-0.723	-0.842	17.835	-17.980	-17.980	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.018	0.005	18.626	1.792	1.792	0.000	0.000	0.000	0.000
39	A	139	ARG	1	0.810	0.888	14.078	20.676	20.676	0.000	0.000	0.000	0.000
40	A	140	ASN	0	-0.033	-0.045	17.506	1.136	1.136	0.000	0.000	0.000	0.000
41	A	141	LYS	1	0.872	0.953	21.183	13.377	13.377	0.000	0.000	0.000	0.000
42	A	142	LYS	1	0.865	0.913	21.300	14.659	14.659	0.000	0.000	0.000	0.000
43	A	143	LEU	0	-0.028	-0.006	21.769	-0.558	-0.558	0.000	0.000	0.000	0.000
44	A	144	LYS	1	0.782	0.878	17.664	17.427	17.427	0.000	0.000	0.000	0.000
45	A	145	LEU	0	0.007	0.000	20.553	-0.460	-0.460	0.000	0.000	0.000	0.000
46	A	146	THR	0	0.028	0.016	16.821	0.397	0.397	0.000	0.000	0.000	0.000
47	A	147	SER	0	-0.065	-0.028	19.214	0.083	0.083	0.000	0.000	0.000	0.000
48	A	148	PHE	0	0.033	0.012	14.580	-0.299	-0.299	0.000	0.000	0.000	0.000
49	A	149	MET	0	-0.003	0.011	19.550	0.532	0.532	0.000	0.000	0.000	0.000
50	A	150	ARG	1	0.791	0.887	21.313	10.198	10.198	0.000	0.000	0.000	0.000
51	A	151	ASP	-1	-0.772	-0.880	22.417	-11.443	-11.443	0.000	0.000	0.000	0.000
52	A	152	THR	0	-0.017	-0.019	18.325	0.191	0.191	0.000	0.000	0.000	0.000
53	A	153	TYR	0	-0.018	-0.011	19.857	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	154	VAL	0	0.009	-0.003	14.753	-0.695	-0.695	0.000	0.000	0.000	0.000
55	A	155	ASN	0	0.006	-0.009	12.269	-0.682	-0.682	0.000	0.000	0.000	0.000
56	A	156	VAL	0	0.001	0.001	12.959	-1.497	-1.497	0.000	0.000	0.000	0.000
57	A	157	PRO	0	0.001	-0.001	11.109	0.296	0.296	0.000	0.000	0.000	0.000
58	A	158	GLU	-1	-0.969	-0.991	13.613	-15.062	-15.062	0.000	0.000	0.000	0.000
59	A	159	TRP	0	-0.048	-0.027	16.673	1.160	1.160	0.000	0.000	0.000	0.000
60	A	160	GLY	0	-0.015	0.009	16.615	0.658	0.658	0.000	0.000	0.000	0.000
61	A	161	ASP	-1	-0.870	-0.927	16.401	-16.706	-16.706	0.000	0.000	0.000	0.000
62	A	162	THR	0	0.011	0.002	18.478	1.060	1.060	0.000	0.000	0.000	0.000
63	A	163	LYS	1	0.845	0.944	19.527	10.572	10.572	0.000	0.000	0.000	0.000
64	A	164	LEU	0	0.029	0.013	16.052	-0.203	-0.203	0.000	0.000	0.000	0.000
65	A	165	THR	0	-0.013	-0.016	18.955	-0.174	-0.174	0.000	0.000	0.000	0.000
66	A	166	HIS	0	-0.060	-0.040	21.234	0.602	0.602	0.000	0.000	0.000	0.000
67	A	167	ALA	0	0.037	0.034	16.407	0.144	0.144	0.000	0.000	0.000	0.000
68	A	168	TYR	0	-0.005	0.002	18.495	-0.200	-0.200	0.000	0.000	0.000	0.000
69	A	169	SER	0	-0.042	-0.032	20.537	0.505	0.505	0.000	0.000	0.000	0.000
70	A	170	TYR	0	-0.045	-0.026	20.438	0.633	0.633	0.000	0.000	0.000	0.000
71	A	171	GLY	0	0.015	-0.008	18.854	0.121	0.121	0.000	0.000	0.000	0.000
72	A	172	GLY	0	-0.001	0.014	18.751	-0.525	-0.525	0.000	0.000	0.000	0.000
73	A	173	PRO	0	0.002	-0.016	18.367	-0.592	-0.592	0.000	0.000	0.000	0.000
74	A	174	ALA	0	-0.010	0.008	15.248	-0.889	-0.889	0.000	0.000	0.000	0.000
75	A	175	LEU	0	0.040	0.037	13.838	-1.317	-1.317	0.000	0.000	0.000	0.000
76	A	176	ALA	0	0.011	0.009	14.147	-0.806	-0.806	0.000	0.000	0.000	0.000
77	A	177	ILE	0	-0.017	-0.008	11.082	-0.280	-0.280	0.000	0.000	0.000	0.000
78	A	178	GLU	-1	-0.891	-0.942	9.017	-24.634	-24.634	0.000	0.000	0.000	0.000
79	A	179	THR	0	-0.021	-0.034	9.448	-1.467	-1.467	0.000	0.000	0.000	0.000
80	A	180	ILE	0	-0.001	0.010	11.152	-0.414	-0.414	0.000	0.000	0.000	0.000
81	A	181	GLU	-1	-0.852	-0.930	6.357	-31.515	-31.515	0.000	0.000	0.000	0.000
82	A	182	ARG	1	0.841	0.915	6.298	20.564	20.564	0.000	0.000	0.000	0.000
83	A	183	ASN	0	-0.070	-0.029	7.334	0.702	0.702	0.000	0.000	0.000	0.000
84	A	184	PHE	0	0.043	0.008	9.638	0.631	0.631	0.000	0.000	0.000	0.000
85	A	185	GLY	0	0.015	0.026	5.698	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	186	ILE	0	-0.019	-0.011	6.347	-5.235	-5.235	0.000	0.000	0.000	0.000
87	A	187	ASP	-1	-0.827	-0.918	6.192	-36.591	-36.591	0.000	0.000	0.000	0.000
88	A	188	ILE	0	-0.029	-0.012	7.894	2.951	2.951	0.000	0.000	0.000	0.000
89	A	189	ASP	-1	-0.839	-0.885	11.347	-24.081	-24.081	0.000	0.000	0.000	0.000
90	A	190	ARG	1	0.757	0.844	13.576	19.179	19.179	0.000	0.000	0.000	0.000
91	A	191	TYR	0	0.061	0.031	16.364	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	192	ALA	0	-0.025	-0.007	18.478	0.570	0.570	0.000	0.000	0.000	0.000
93	A	193	VAL	0	0.003	0.014	22.208	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	194	VAL	0	-0.015	-0.014	24.151	0.311	0.311	0.000	0.000	0.000	0.000
95	A	195	TYR	0	-0.001	-0.002	27.051	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	196	PHE	0	0.026	-0.001	29.056	0.161	0.161	0.000	0.000	0.000	0.000
97	A	197	ASP	-1	-0.872	-0.925	32.971	-8.886	-8.886	0.000	0.000	0.000	0.000
98	A	198	THR	0	0.001	-0.010	31.709	0.211	0.211	0.000	0.000	0.000	0.000
99	A	199	PHE	0	-0.016	-0.014	29.922	0.104	0.104	0.000	0.000	0.000	0.000
100	A	200	PRO	0	-0.028	0.002	35.249	0.085	0.085	0.000	0.000	0.000	0.000
101	A	201	GLY	0	0.033	0.012	38.412	0.120	0.120	0.000	0.000	0.000	0.000
102	A	202	ILE	0	0.010	0.014	33.134	0.084	0.084	0.000	0.000	0.000	0.000
103	A	203	VAL	0	0.028	0.020	36.449	0.043	0.043	0.000	0.000	0.000	0.000
104	A	204	ASP	-1	-0.815	-0.907	38.679	-7.291	-7.291	0.000	0.000	0.000	0.000
105	A	205	THR	0	-0.099	-0.067	38.635	0.168	0.168	0.000	0.000	0.000	0.000
106	A	206	LEU	0	-0.017	-0.004	34.887	0.028	0.028	0.000	0.000	0.000	0.000
107	A	207	GLY	0	-0.021	-0.005	39.535	0.055	0.055	0.000	0.000	0.000	0.000
108	A	208	GLY	0	-0.009	-0.008	41.817	0.102	0.102	0.000	0.000	0.000	0.000
109	A	209	ILE	0	-0.062	-0.039	35.812	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	210	GLU	-1	-0.868	-0.921	39.351	-7.485	-7.485	0.000	0.000	0.000	0.000
111	A	211	VAL	0	-0.029	-0.012	37.023	-0.323	-0.323	0.000	0.000	0.000	0.000
112	A	212	GLU	-1	-0.870	-0.932	39.093	-7.393	-7.393	0.000	0.000	0.000	0.000
113	A	213	MET	0	-0.050	-0.024	37.325	-0.262	-0.262	0.000	0.000	0.000	0.000
114	A	214	THR	0	0.052	0.033	41.435	0.090	0.090	0.000	0.000	0.000	0.000
115	A	215	GLN	0	0.019	-0.003	44.472	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	216	THR	0	0.004	0.020	43.418	0.056	0.056	0.000	0.000	0.000	0.000
117	A	217	GLU	-1	-0.883	-0.955	42.219	-7.518	-7.518	0.000	0.000	0.000	0.000
118	A	218	ALA	0	0.012	0.002	44.128	0.043	0.043	0.000	0.000	0.000	0.000
119	A	219	ASP	-1	-0.932	-0.964	47.682	-6.327	-6.327	0.000	0.000	0.000	0.000
120	A	220	VAL	0	-0.008	-0.014	42.891	0.023	0.023	0.000	0.000	0.000	0.000
121	A	221	MET	0	-0.065	-0.018	42.446	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	222	ASN	0	-0.040	-0.029	45.921	0.059	0.059	0.000	0.000	0.000	0.000
123	A	223	GLU	-1	-0.967	-0.982	47.891	-6.489	-6.489	0.000	0.000	0.000	0.000
124	A	224	SER	0	-0.010	0.012	44.598	0.060	0.060	0.000	0.000	0.000	0.000
125	A	225	VAL	0	-0.071	-0.023	46.992	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	226	GLY	0	0.015	0.010	49.358	0.104	0.104	0.000	0.000	0.000	0.000
127	A	227	PRO	0	0.037	-0.007	53.005	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	228	GLU	-1	-0.944	-0.971	55.418	-5.612	-5.612	0.000	0.000	0.000	0.000
129	A	229	PHE	0	-0.090	-0.053	50.317	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	230	ALA	0	-0.030	0.007	50.530	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	231	ASN	0	-0.042	-0.020	50.334	0.222	0.222	0.000	0.000	0.000	0.000
132	A	232	PHE	0	-0.009	-0.004	44.481	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	233	THR	0	-0.042	-0.032	47.785	0.198	0.198	0.000	0.000	0.000	0.000
134	A	234	GLU	-1	-0.895	-0.963	46.795	-6.977	-6.977	0.000	0.000	0.000	0.000
135	A	235	GLY	0	0.020	0.021	45.342	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	236	LYS	1	0.812	0.896	41.497	7.562	7.562	0.000	0.000	0.000	0.000
137	A	237	ASN	0	0.047	0.040	43.517	0.321	0.321	0.000	0.000	0.000	0.000
138	A	238	THR	0	-0.037	-0.022	42.640	-0.230	-0.230	0.000	0.000	0.000	0.000
139	A	239	LEU	0	0.003	0.015	38.653	0.143	0.143	0.000	0.000	0.000	0.000
140	A	240	ASN	0	0.055	0.033	42.269	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	241	GLY	0	0.009	-0.011	40.269	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	242	ALA	0	-0.034	-0.029	40.580	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	243	THR	0	0.039	-0.004	42.353	-0.093	-0.093	0.000	0.000	0.000	0.000
144	A	244	ALA	0	0.025	0.017	37.616	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	245	LEU	0	-0.030	-0.016	36.331	-0.170	-0.170	0.000	0.000	0.000	0.000
146	A	246	VAL	0	0.005	0.003	38.319	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	247	TYR	0	0.058	0.016	35.969	-0.186	-0.186	0.000	0.000	0.000	0.000
148	A	248	VAL	0	-0.022	-0.006	33.591	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	249	ARG	1	0.814	0.877	34.489	8.203	8.203	0.000	0.000	0.000	0.000
150	A	250	ILE	0	0.018	0.016	36.877	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	251	ARG	1	0.816	0.897	35.082	8.160	8.160	0.000	0.000	0.000	0.000
152	A	252	TYR	0	0.027	0.020	38.945	0.166	0.166	0.000	0.000	0.000	0.000
153	A	253	GLY	0	-0.004	-0.003	41.007	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	254	VAL	0	-0.013	-0.031	37.720	-0.149	-0.149	0.000	0.000	0.000	0.000
155	A	255	GLY	0	0.025	0.017	36.593	-0.220	-0.220	0.000	0.000	0.000	0.000
156	A	256	ASP	-1	-0.737	-0.825	36.241	-8.439	-8.439	0.000	0.000	0.000	0.000
157	A	257	ASP	-1	-0.783	-0.864	31.679	-9.554	-9.554	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.057	0.034	28.486	-0.184	-0.184	0.000	0.000	0.000	0.000
159	A	259	GLY	0	0.055	0.032	31.896	-0.160	-0.160	0.000	0.000	0.000	0.000
160	A	260	ARG	1	0.882	0.938	33.052	8.879	8.879	0.000	0.000	0.000	0.000
161	A	261	THR	0	-0.041	-0.028	27.399	-0.194	-0.194	0.000	0.000	0.000	0.000
162	A	262	GLN	0	-0.064	-0.032	28.497	-0.678	-0.678	0.000	0.000	0.000	0.000
163	A	263	ARG	1	0.843	0.890	31.172	8.286	8.286	0.000	0.000	0.000	0.000
164	A	264	GLN	0	-0.047	-0.033	29.666	-0.261	-0.261	0.000	0.000	0.000	0.000
165	A	265	ARG	1	0.876	0.929	24.761	11.812	11.812	0.000	0.000	0.000	0.000
166	A	266	ASP	-1	-0.798	-0.918	28.549	-10.363	-10.363	0.000	0.000	0.000	0.000
167	A	267	PHE	0	0.013	0.007	31.255	0.135	0.135	0.000	0.000	0.000	0.000
168	A	268	MET	0	-0.022	-0.020	25.168	0.043	0.043	0.000	0.000	0.000	0.000
169	A	269	LEU	0	-0.018	-0.005	25.946	-0.168	-0.168	0.000	0.000	0.000	0.000
170	A	270	GLN	0	-0.002	-0.006	29.404	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	271	VAL	0	-0.035	-0.016	31.152	0.150	0.150	0.000	0.000	0.000	0.000
172	A	272	LEU	0	-0.027	-0.014	25.645	0.051	0.051	0.000	0.000	0.000	0.000
173	A	273	ASN	0	0.057	0.025	29.780	-0.143	-0.143	0.000	0.000	0.000	0.000
174	A	274	LYS	1	0.876	0.951	31.890	8.203	8.203	0.000	0.000	0.000	0.000
175	A	275	VAL	0	-0.029	-0.013	30.925	0.220	0.220	0.000	0.000	0.000	0.000
176	A	276	LYS	1	0.843	0.923	28.539	10.820	10.820	0.000	0.000	0.000	0.000
177	A	277	GLY	0	0.019	0.009	31.767	0.090	0.090	0.000	0.000	0.000	0.000
178	A	278	THR	0	-0.081	-0.050	35.211	0.385	0.385	0.000	0.000	0.000	0.000
179	A	279	ARG	1	0.835	0.885	33.173	9.283	9.283	0.000	0.000	0.000	0.000
180	A	280	ASP	-1	-0.856	-0.887	37.944	-7.565	-7.565	0.000	0.000	0.000	0.000
181	A	281	VAL	0	0.050	0.009	38.047	-0.155	-0.155	0.000	0.000	0.000	0.000
182	A	282	GLY	0	0.024	0.018	38.962	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	283	THR	0	-0.009	-0.019	38.569	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	284	LEU	0	0.022	0.010	33.591	-0.145	-0.145	0.000	0.000	0.000	0.000
185	A	285	LEU	0	-0.021	-0.016	35.455	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	286	THR	0	-0.034	-0.027	37.388	0.001	0.001	0.000	0.000	0.000	0.000
187	A	287	LEU	0	0.023	0.003	34.125	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	288	LEU	0	0.000	0.008	30.872	-0.162	-0.162	0.000	0.000	0.000	0.000
189	A	289	THR	0	-0.060	-0.035	33.885	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	290	LYS	1	0.851	0.941	35.848	8.092	8.092	0.000	0.000	0.000	0.000
191	A	291	ILE	0	0.040	0.033	29.360	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	292	LEU	0	-0.017	-0.009	30.722	-0.133	-0.133	0.000	0.000	0.000	0.000
193	A	293	PRO	0	-0.015	-0.006	32.365	-0.092	-0.092	0.000	0.000	0.000	0.000
194	A	294	GLY	0	0.040	0.027	31.853	0.058	0.058	0.000	0.000	0.000	0.000
195	A	295	VAL	0	-0.012	0.012	26.275	-0.294	-0.294	0.000	0.000	0.000	0.000
196	A	296	THR	0	-0.024	-0.014	23.905	0.245	0.245	0.000	0.000	0.000	0.000
197	A	297	THR	0	-0.009	-0.023	21.745	-0.387	-0.387	0.000	0.000	0.000	0.000
198	A	298	ASN	0	0.034	0.022	16.178	0.619	0.619	0.000	0.000	0.000	0.000
199	A	299	ILE	0	0.004	0.010	20.308	-0.454	-0.454	0.000	0.000	0.000	0.000
200	A	300	SER	0	-0.021	-0.019	21.874	0.936	0.936	0.000	0.000	0.000	0.000
201	A	301	VAL	0	0.037	-0.007	23.949	0.062	0.062	0.000	0.000	0.000	0.000
202	A	302	ASN	0	-0.015	-0.008	25.255	0.613	0.613	0.000	0.000	0.000	0.000
203	A	303	GLU	-1	-0.773	-0.848	20.534	-15.409	-15.409	0.000	0.000	0.000	0.000
204	A	304	MET	0	0.038	0.021	23.605	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	305	ALA	0	-0.010	0.002	26.011	0.257	0.257	0.000	0.000	0.000	0.000
206	A	306	GLY	0	0.002	0.003	25.251	0.230	0.230	0.000	0.000	0.000	0.000
207	A	307	LEU	0	-0.017	-0.012	20.947	0.040	0.040	0.000	0.000	0.000	0.000
208	A	308	ALA	0	0.011	0.011	25.045	0.160	0.160	0.000	0.000	0.000	0.000
209	A	309	GLY	0	0.015	0.004	28.788	0.279	0.279	0.000	0.000	0.000	0.000
210	A	310	GLY	0	0.027	0.025	25.848	0.227	0.227	0.000	0.000	0.000	0.000
211	A	311	ALA	0	0.006	-0.002	26.921	0.046	0.046	0.000	0.000	0.000	0.000
212	A	312	ILE	0	-0.041	-0.028	28.218	0.259	0.259	0.000	0.000	0.000	0.000
213	A	313	SER	0	-0.067	-0.045	29.605	0.170	0.170	0.000	0.000	0.000	0.000
214	A	314	SER	0	-0.036	-0.022	26.536	-0.097	-0.097	0.000	0.000	0.000	0.000
215	A	315	TYR	0	0.002	-0.001	22.899	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	316	MET	0	-0.002	0.014	26.411	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	317	ASP	-1	-0.868	-0.900	29.532	-9.540	-9.540	0.000	0.000	0.000	0.000
218	A	318	TYR	0	-0.073	-0.045	22.670	0.304	0.304	0.000	0.000	0.000	0.000
219	A	319	PRO	0	0.033	0.030	26.617	0.090	0.090	0.000	0.000	0.000	0.000
220	A	320	MET	0	0.006	-0.003	25.770	-0.489	-0.489	0.000	0.000	0.000	0.000
221	A	321	TYR	0	-0.034	-0.022	23.201	0.141	0.141	0.000	0.000	0.000	0.000
222	A	322	GLN	0	0.038	0.021	23.741	-0.745	-0.745	0.000	0.000	0.000	0.000
223	A	323	PHE	0	0.040	0.014	18.155	0.280	0.280	0.000	0.000	0.000	0.000
224	A	324	ARG	1	0.812	0.902	21.440	11.853	11.853	0.000	0.000	0.000	0.000
225	A	325	LEU	0	0.012	0.042	16.368	-0.158	-0.158	0.000	0.000	0.000	0.000
226	A	326	PRO	0	0.017	-0.016	19.656	0.006	0.006	0.000	0.000	0.000	0.000
227	A	327	GLU	-1	-0.804	-0.890	20.015	-14.874	-14.874	0.000	0.000	0.000	0.000
228	A	328	ASP	-1	-0.881	-0.956	23.056	-11.302	-11.302	0.000	0.000	0.000	0.000
229	A	329	GLY	0	-0.031	-0.007	25.726	0.420	0.420	0.000	0.000	0.000	0.000
230	A	330	ALA	0	-0.038	0.000	21.398	0.151	0.151	0.000	0.000	0.000	0.000
231	A	331	PHE	0	0.021	-0.008	21.856	-0.575	-0.575	0.000	0.000	0.000	0.000
232	A	332	SER	0	-0.013	0.008	24.002	0.604	0.604	0.000	0.000	0.000	0.000
233	A	333	ALA	0	-0.008	-0.005	25.759	-0.331	-0.331	0.000	0.000	0.000	0.000
234	A	334	VAL	0	-0.030	-0.015	25.429	0.407	0.407	0.000	0.000	0.000	0.000
235	A	335	ASP	-1	-0.874	-0.937	28.030	-9.649	-9.649	0.000	0.000	0.000	0.000
236	A	336	VAL	0	-0.016	0.001	24.884	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	337	ASP	-1	-0.885	-0.947	27.293	-9.982	-9.982	0.000	0.000	0.000	0.000
238	A	338	ALA	0	-0.072	-0.029	24.710	0.096	0.096	0.000	0.000	0.000	0.000
239	A	339	GLY	0	0.003	-0.001	26.747	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	340	ASN	0	-0.072	-0.055	28.168	-0.379	-0.379	0.000	0.000	0.000	0.000
241	A	341	VAL	0	-0.021	-0.017	23.620	-0.230	-0.230	0.000	0.000	0.000	0.000
242	A	342	LEU	0	-0.026	-0.013	23.157	0.277	0.277	0.000	0.000	0.000	0.000
243	A	343	ALA	0	0.013	0.006	21.273	-0.744	-0.744	0.000	0.000	0.000	0.000
244	A	344	ILE	0	0.015	0.000	16.941	0.486	0.486	0.000	0.000	0.000	0.000
245	A	345	ASP	-1	-0.896	-0.937	19.496	-13.416	-13.416	0.000	0.000	0.000	0.000
246	A	346	ASP	-1	-0.871	-0.939	17.266	-16.894	-16.894	0.000	0.000	0.000	0.000
247	A	347	TRP	0	-0.017	-0.027	13.184	-0.919	-0.919	0.000	0.000	0.000	0.000
248	A	348	ASP	-1	-0.914	-0.948	12.688	-23.242	-23.242	0.000	0.000	0.000	0.000
249	A	349	ALA	0	0.011	-0.002	13.726	-1.025	-1.025	0.000	0.000	0.000	0.000
250	A	350	ALA	0	0.001	0.003	15.252	-0.156	-0.156	0.000	0.000	0.000	0.000
251	A	351	ARG	1	0.817	0.910	8.712	24.024	24.024	0.000	0.000	0.000	0.000
252	A	352	GLU	-1	-0.829	-0.891	12.494	-18.773	-18.773	0.000	0.000	0.000	0.000
253	A	353	HIS	1	0.835	0.886	13.788	16.182	16.182	0.000	0.000	0.000	0.000
254	A	354	LEU	0	0.020	0.022	12.670	0.431	0.431	0.000	0.000	0.000	0.000
255	A	355	GLN	0	-0.021	-0.006	7.774	-0.524	-0.524	0.000	0.000	0.000	0.000
256	A	356	ARG	1	0.826	0.890	12.512	18.303	18.303	0.000	0.000	0.000	0.000
257	A	357	PHE	0	-0.025	-0.005	15.454	0.707	0.707	0.000	0.000	0.000	0.000
258	A	358	ILE	0	-0.018	-0.013	13.046	0.700	0.700	0.000	0.000	0.000	0.000
259	A	359	TYR	0	-0.027	-0.037	9.346	0.932	0.932	0.000	0.000	0.000	0.000
260	A	360	GLU	-1	-0.788	-0.857	13.714	-15.141	-15.141	0.000	0.000	0.000	0.000
261	A	361	ASP	-1	-0.849	-0.925	15.266	-18.675	-18.675	0.000	0.000	0.000	0.000
262	A	362	THR	0	-0.063	-0.028	10.577	-0.747	-0.747	0.000	0.000	0.000	0.000
263	A	363	VAL	0	-0.019	-0.018	9.241	-2.579	-2.579	0.000	0.000	0.000	0.000
264	A	364	ASP	-1	-0.822	-0.915	11.583	-18.158	-18.158	0.000	0.000	0.000	0.000
265	A	365	PRO	0	-0.139	-0.079	10.863	0.395	0.395	0.000	0.000	0.000	0.000
266	A	366	ILE	0	-0.066	-0.016	7.471	-0.985	-0.985	0.000	0.000	0.000	0.000
267	A	367	TYR	0	-0.017	-0.032	9.297	1.058	1.058	0.000	0.000	0.000	0.000
268	A	368	GLY	0	0.006	0.021	13.709	1.475	1.475	0.000	0.000	0.000	0.000
269	A	369	PRO	0	-0.010	0.003	16.634	-0.291	-0.291	0.000	0.000	0.000	0.000
270	A	370	SER	0	-0.006	-0.011	19.192	0.769	0.769	0.000	0.000	0.000	0.000
271	A	371	THR	0	-0.038	-0.025	20.973	0.173	0.173	0.000	0.000	0.000	0.000
272	A	372	GLU	-1	-0.953	-0.958	21.508	-12.159	-12.159	0.000	0.000	0.000	0.000
273	A	373	THR	0	-0.072	-0.034	21.794	-0.420	-0.420	0.000	0.000	0.000	0.000
274	A	374	TYR	0	0.049	0.015	18.781	-0.173	-0.173	0.000	0.000	0.000	0.000
275	A	375	GLY	0	0.022	0.012	22.383	-0.152	-0.152	0.000	0.000	0.000	0.000
276	A	376	SER	0	-0.084	-0.048	24.053	0.569	0.569	0.000	0.000	0.000	0.000
277	A	377	GLU	-1	-0.900	-0.942	26.960	-11.072	-11.072	0.000	0.000	0.000	0.000
278	A	378	MET	-1	-0.960	-0.955	28.413	-10.076	-10.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:THR)