FMO DATABASE

FMODB ID: 3ZLQL

Calculation Name: 5H4E-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 5H4E

Chain ID: A

ChEMBL ID:

UniProt ID: A6LX94

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	375
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6264381.491407
FMO2-HF: Nuclear repulsion	6117107.348083
FMO2-HF: Total energy	-147274.143324
FMO2-MP2: Total energy	-147705.516228

3D Structure

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:219:THR)

Summations of interaction energy for fragment #1(A:219: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.
19.986	25.715	2.907	-2.942	-5.693	-0.035

Interaction energy analysis for fragmet #1(A:219:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.896

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	221	PRO	0	0.046	0.034	2.492	-8.044	-5.595	1.098	-1.461	-2.086	-0.017
4	A	222	LEU	0	0.007	0.011	3.092	0.647	1.325	0.155	-0.132	-0.701	0.000
367	A	585	LYS	1	0.943	0.980	3.547	37.988	38.213	0.006	-0.039	-0.191	0.000
368	A	586	TYR	0	0.014	-0.025	2.516	-10.394	-8.091	1.649	-1.297	-2.655	-0.018
370	A	588	ILE	0	-0.077	-0.027	4.175	-3.577	-3.503	-0.001	-0.013	-0.060	0.000
5	A	223	LYS	1	0.902	0.959	5.892	22.096	22.096	0.000	0.000	0.000	0.000
6	A	224	SER	0	0.016	0.008	9.620	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	225	GLY	0	0.032	0.013	11.716	0.922	0.922	0.000	0.000	0.000	0.000
8	A	226	PHE	0	-0.053	-0.033	11.010	1.017	1.017	0.000	0.000	0.000	0.000
9	A	227	VAL	0	0.004	0.022	8.993	-1.537	-1.537	0.000	0.000	0.000	0.000
10	A	228	THR	0	-0.042	-0.053	6.286	2.476	2.476	0.000	0.000	0.000	0.000
11	A	229	LEU	0	0.001	0.004	8.235	-1.334	-1.334	0.000	0.000	0.000	0.000
12	A	230	GLN	0	-0.048	-0.043	6.118	-3.308	-3.308	0.000	0.000	0.000	0.000
13	A	231	VAL	0	0.022	0.020	8.661	0.901	0.901	0.000	0.000	0.000	0.000
14	A	232	LYS	1	0.858	0.925	7.823	26.982	26.982	0.000	0.000	0.000	0.000
15	A	233	ASN	0	-0.009	-0.001	10.566	2.053	2.053	0.000	0.000	0.000	0.000
16	A	234	ASN	0	-0.003	-0.004	11.749	-2.017	-2.017	0.000	0.000	0.000	0.000
17	A	235	THR	0	-0.020	-0.018	14.941	1.140	1.140	0.000	0.000	0.000	0.000
18	A	236	ASN	0	-0.021	-0.020	17.775	0.264	0.264	0.000	0.000	0.000	0.000
19	A	237	GLY	0	0.036	0.023	19.226	0.561	0.561	0.000	0.000	0.000	0.000
20	A	238	GLN	0	-0.037	0.006	20.939	0.506	0.506	0.000	0.000	0.000	0.000
21	A	239	TYR	0	0.009	-0.002	20.197	0.631	0.631	0.000	0.000	0.000	0.000
22	A	240	SER	0	0.023	0.012	18.883	-1.000	-1.000	0.000	0.000	0.000	0.000
23	A	241	ASN	0	0.049	-0.009	12.910	0.719	0.719	0.000	0.000	0.000	0.000
24	A	242	ASP	-1	-0.809	-0.871	17.295	-14.246	-14.246	0.000	0.000	0.000	0.000
25	A	243	GLN	0	0.030	0.026	20.619	0.246	0.246	0.000	0.000	0.000	0.000
26	A	244	ILE	0	0.006	0.014	16.529	0.267	0.267	0.000	0.000	0.000	0.000
27	A	245	TYR	0	-0.026	0.000	19.051	-0.369	-0.369	0.000	0.000	0.000	0.000
28	A	246	TRP	0	-0.010	-0.016	15.543	0.320	0.320	0.000	0.000	0.000	0.000
29	A	247	ALA	0	0.050	0.026	18.993	0.285	0.285	0.000	0.000	0.000	0.000
30	A	248	ILE	0	-0.029	-0.010	15.382	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	249	VAL	0	-0.001	-0.003	20.016	0.442	0.442	0.000	0.000	0.000	0.000
32	A	250	GLY	0	0.027	0.013	22.649	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	251	LYS	1	0.913	0.978	24.008	10.737	10.737	0.000	0.000	0.000	0.000
34	A	252	ASP	-1	-0.771	-0.877	24.012	-12.187	-12.187	0.000	0.000	0.000	0.000
35	A	253	PRO	0	-0.005	-0.005	22.263	0.407	0.407	0.000	0.000	0.000	0.000
36	A	254	ASP	-1	-0.873	-0.909	25.219	-10.843	-10.843	0.000	0.000	0.000	0.000
37	A	255	THR	0	-0.054	-0.054	28.158	0.454	0.454	0.000	0.000	0.000	0.000
38	A	256	LYS	1	0.790	0.884	28.822	10.459	10.459	0.000	0.000	0.000	0.000
39	A	257	GLN	0	0.035	0.020	29.182	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	258	PHE	0	0.034	0.004	27.942	-0.447	-0.447	0.000	0.000	0.000	0.000
41	A	259	VAL	0	-0.025	-0.008	23.501	0.185	0.185	0.000	0.000	0.000	0.000
42	A	260	HIS	1	0.910	0.955	23.250	12.060	12.060	0.000	0.000	0.000	0.000
43	A	261	VAL	0	-0.030	-0.005	16.996	0.171	0.171	0.000	0.000	0.000	0.000
44	A	262	ASP	-1	-0.779	-0.869	18.593	-15.506	-15.506	0.000	0.000	0.000	0.000
45	A	263	LEU	0	0.002	-0.011	16.257	-0.738	-0.738	0.000	0.000	0.000	0.000
46	A	264	ASN	0	-0.034	-0.011	14.568	-2.086	-2.086	0.000	0.000	0.000	0.000
47	A	265	GLY	0	-0.001	0.010	15.068	-0.682	-0.682	0.000	0.000	0.000	0.000
48	A	266	ASN	0	-0.067	-0.055	15.940	0.400	0.400	0.000	0.000	0.000	0.000
49	A	267	LEU	0	0.008	-0.002	19.613	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	268	ILE	0	-0.001	0.003	22.006	0.585	0.585	0.000	0.000	0.000	0.000
51	A	269	PRO	0	0.025	0.014	24.854	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	270	MET	0	-0.059	-0.006	26.859	0.067	0.067	0.000	0.000	0.000	0.000
53	A	271	LYS	1	0.901	0.940	29.998	10.154	10.154	0.000	0.000	0.000	0.000
54	A	272	ILE	0	0.068	0.033	33.454	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	273	SER	0	0.051	0.018	34.651	0.027	0.027	0.000	0.000	0.000	0.000
56	A	274	ASP	-1	-0.809	-0.875	30.110	-10.338	-10.338	0.000	0.000	0.000	0.000
57	A	275	ASN	0	-0.054	-0.040	32.530	-0.423	-0.423	0.000	0.000	0.000	0.000
58	A	276	ASP	-1	-0.837	-0.917	34.776	-8.259	-8.259	0.000	0.000	0.000	0.000
59	A	277	ALA	0	-0.022	0.005	32.650	0.098	0.098	0.000	0.000	0.000	0.000
60	A	278	ALA	0	0.031	0.005	32.708	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	279	GLY	0	0.022	0.011	30.517	-0.292	-0.292	0.000	0.000	0.000	0.000
62	A	280	HIS	1	0.780	0.914	30.601	8.644	8.644	0.000	0.000	0.000	0.000
63	A	281	LEU	0	0.015	0.014	28.467	0.096	0.096	0.000	0.000	0.000	0.000
64	A	282	THR	0	0.001	-0.024	32.884	0.142	0.142	0.000	0.000	0.000	0.000
65	A	283	LYS	1	0.843	0.936	35.494	8.534	8.534	0.000	0.000	0.000	0.000
66	A	284	THR	0	0.030	0.008	37.537	0.075	0.075	0.000	0.000	0.000	0.000
67	A	285	THR	0	-0.061	-0.037	38.817	-0.144	-0.144	0.000	0.000	0.000	0.000
68	A	286	PRO	0	0.037	0.008	41.537	0.101	0.101	0.000	0.000	0.000	0.000
69	A	287	ASP	-1	-0.804	-0.884	43.524	-7.152	-7.152	0.000	0.000	0.000	0.000
70	A	288	GLY	0	-0.003	-0.002	44.384	0.119	0.119	0.000	0.000	0.000	0.000
71	A	289	THR	0	-0.030	-0.008	41.305	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	290	PHE	0	-0.012	0.010	38.954	0.092	0.092	0.000	0.000	0.000	0.000
73	A	291	ASN	0	-0.004	0.000	37.119	-0.227	-0.227	0.000	0.000	0.000	0.000
74	A	292	TYR	0	0.002	-0.009	32.663	0.147	0.147	0.000	0.000	0.000	0.000
75	A	293	SER	0	-0.021	-0.002	29.927	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	294	ASN	0	-0.022	-0.026	26.742	-0.452	-0.452	0.000	0.000	0.000	0.000
77	A	295	TYR	0	-0.061	-0.079	24.146	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	296	PHE	0	0.018	0.004	22.013	-0.526	-0.526	0.000	0.000	0.000	0.000
79	A	297	CYS	0	-0.016	0.009	18.167	0.384	0.384	0.000	0.000	0.000	0.000
80	A	298	LYS	1	0.878	0.943	19.608	13.315	13.315	0.000	0.000	0.000	0.000
81	A	299	ALA	0	0.009	-0.005	14.503	-0.765	-0.765	0.000	0.000	0.000	0.000
82	A	300	SER	0	-0.090	-0.076	14.845	-1.441	-1.441	0.000	0.000	0.000	0.000
83	A	301	GLN	0	0.002	0.015	17.069	0.020	0.020	0.000	0.000	0.000	0.000
84	A	302	GLN	0	-0.030	-0.041	13.030	0.028	0.028	0.000	0.000	0.000	0.000
85	A	303	SER	0	-0.003	0.023	10.160	0.047	0.047	0.000	0.000	0.000	0.000
86	A	304	TYR	0	-0.007	-0.002	9.256	-1.446	-1.446	0.000	0.000	0.000	0.000
87	A	305	ALA	0	0.071	0.048	11.255	1.941	1.941	0.000	0.000	0.000	0.000
88	A	306	TYR	0	0.008	-0.006	8.101	-3.067	-3.067	0.000	0.000	0.000	0.000
89	A	307	ILE	0	0.013	0.002	12.123	1.648	1.648	0.000	0.000	0.000	0.000
90	A	308	PRO	0	0.041	0.034	13.641	-1.080	-1.080	0.000	0.000	0.000	0.000
91	A	309	LYS	1	0.877	0.928	16.278	14.726	14.726	0.000	0.000	0.000	0.000
92	A	310	ILE	0	0.019	0.003	18.038	0.323	0.323	0.000	0.000	0.000	0.000
93	A	311	ILE	0	0.014	0.003	20.492	-0.195	-0.195	0.000	0.000	0.000	0.000
94	A	312	GLY	0	0.014	0.006	23.113	0.173	0.173	0.000	0.000	0.000	0.000
95	A	313	ALA	0	-0.012	-0.006	20.025	0.285	0.285	0.000	0.000	0.000	0.000
96	A	314	ARG	1	0.884	0.945	20.941	11.750	11.750	0.000	0.000	0.000	0.000
97	A	315	MET	0	-0.021	0.001	13.677	-0.228	-0.228	0.000	0.000	0.000	0.000
98	A	316	TYR	0	0.021	0.000	18.855	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	317	ILE	0	-0.003	-0.014	15.581	-0.653	-0.653	0.000	0.000	0.000	0.000
100	A	318	SER	0	-0.021	-0.023	19.931	0.343	0.343	0.000	0.000	0.000	0.000
101	A	319	TYR	0	-0.006	-0.018	18.624	-0.809	-0.809	0.000	0.000	0.000	0.000
102	A	320	GLY	0	-0.008	0.005	23.136	0.614	0.614	0.000	0.000	0.000	0.000
103	A	321	LYS	1	0.860	0.913	25.682	10.427	10.427	0.000	0.000	0.000	0.000
104	A	322	PRO	0	0.037	0.045	24.850	-0.350	-0.350	0.000	0.000	0.000	0.000
105	A	323	LEU	0	0.004	0.003	25.481	0.416	0.416	0.000	0.000	0.000	0.000
106	A	324	TYR	0	0.014	0.011	27.828	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	325	ILE	0	0.011	0.017	25.869	0.253	0.253	0.000	0.000	0.000	0.000
108	A	326	LYS	1	0.899	0.962	30.327	8.608	8.608	0.000	0.000	0.000	0.000
109	A	327	VAL	0	0.015	0.009	31.006	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	328	ASN	0	-0.024	-0.027	33.580	0.253	0.253	0.000	0.000	0.000	0.000
111	A	329	GLN	0	0.006	0.001	36.062	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	330	ALA	0	0.007	0.015	36.435	0.093	0.093	0.000	0.000	0.000	0.000
113	A	331	ALA	0	0.011	-0.017	38.470	0.141	0.141	0.000	0.000	0.000	0.000
114	A	332	ASP	-1	-0.887	-0.943	37.283	-8.218	-8.218	0.000	0.000	0.000	0.000
115	A	333	GLY	0	0.002	0.012	40.564	0.085	0.085	0.000	0.000	0.000	0.000
116	A	334	LEU	0	-0.047	-0.013	34.401	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	335	ILE	0	-0.020	-0.010	33.219	0.040	0.040	0.000	0.000	0.000	0.000
118	A	336	GLY	0	0.034	0.004	31.945	-0.262	-0.262	0.000	0.000	0.000	0.000
119	A	337	TYR	0	0.005	-0.007	26.605	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	338	ALA	0	0.002	0.016	32.029	0.114	0.114	0.000	0.000	0.000	0.000
121	A	339	GLY	0	0.024	0.000	29.447	-0.200	-0.200	0.000	0.000	0.000	0.000
122	A	340	PRO	0	-0.043	-0.026	28.506	0.324	0.324	0.000	0.000	0.000	0.000
123	A	341	ASN	0	0.038	0.022	31.542	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	342	LEU	0	-0.008	-0.011	31.177	0.238	0.238	0.000	0.000	0.000	0.000
125	A	343	ALA	0	0.042	0.027	35.193	0.089	0.089	0.000	0.000	0.000	0.000
126	A	344	ASN	0	-0.038	-0.001	38.158	0.358	0.358	0.000	0.000	0.000	0.000
127	A	345	THR	0	0.026	0.002	38.608	-0.215	-0.215	0.000	0.000	0.000	0.000
128	A	346	SER	0	-0.027	-0.024	40.396	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	347	ASP	-1	-0.762	-0.872	34.350	-9.379	-9.379	0.000	0.000	0.000	0.000
130	A	348	PRO	0	-0.043	-0.023	34.315	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	349	ASN	0	-0.064	-0.060	30.608	-0.466	-0.466	0.000	0.000	0.000	0.000
132	A	350	THR	0	0.016	0.004	31.960	-0.263	-0.263	0.000	0.000	0.000	0.000
133	A	351	GLY	0	-0.013	0.000	32.999	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	352	ILE	0	-0.078	-0.025	27.119	-0.218	-0.218	0.000	0.000	0.000	0.000
135	A	353	MET	0	-0.006	0.022	24.952	-0.094	-0.094	0.000	0.000	0.000	0.000
136	A	354	PHE	0	0.024	-0.020	23.507	-0.447	-0.447	0.000	0.000	0.000	0.000
137	A	355	GLU	-1	-0.690	-0.788	20.809	-12.535	-12.535	0.000	0.000	0.000	0.000
138	A	356	TRP	0	-0.026	-0.030	20.347	-0.243	-0.243	0.000	0.000	0.000	0.000
139	A	357	ALA	0	0.000	0.041	16.547	0.051	0.051	0.000	0.000	0.000	0.000
140	A	358	GLU	-1	-0.800	-0.897	18.504	-12.265	-12.265	0.000	0.000	0.000	0.000
141	A	359	MET	0	-0.003	-0.015	16.622	-1.145	-1.145	0.000	0.000	0.000	0.000
142	A	360	ALA	0	-0.011	0.003	18.661	0.789	0.789	0.000	0.000	0.000	0.000
143	A	361	TRP	0	-0.057	-0.017	13.541	-0.740	-0.740	0.000	0.000	0.000	0.000
144	A	362	THR	0	0.087	0.029	17.998	0.247	0.247	0.000	0.000	0.000	0.000
145	A	363	ASN	0	-0.031	-0.022	19.825	-0.654	-0.654	0.000	0.000	0.000	0.000
146	A	364	ASP	-1	-0.863	-0.915	21.032	-12.204	-12.204	0.000	0.000	0.000	0.000
147	A	365	GLY	0	-0.001	0.002	17.126	-0.184	-0.184	0.000	0.000	0.000	0.000
148	A	366	LEU	0	-0.063	-0.028	12.545	0.306	0.306	0.000	0.000	0.000	0.000
149	A	367	TRP	0	0.017	0.017	16.311	-0.220	-0.220	0.000	0.000	0.000	0.000
150	A	368	ILE	0	-0.010	-0.017	13.207	-0.335	-0.335	0.000	0.000	0.000	0.000
151	A	369	ASN	0	-0.016	-0.009	16.844	-0.149	-0.149	0.000	0.000	0.000	0.000
152	A	370	THR	0	0.029	0.017	17.563	-0.124	-0.124	0.000	0.000	0.000	0.000
153	A	371	THR	0	0.006	0.004	19.723	0.508	0.508	0.000	0.000	0.000	0.000
154	A	372	ARG	1	0.765	0.838	22.868	13.088	13.088	0.000	0.000	0.000	0.000
155	A	373	VAL	0	-0.033	0.001	26.462	0.415	0.415	0.000	0.000	0.000	0.000
156	A	374	ASP	-1	-0.821	-0.912	28.444	-10.080	-10.080	0.000	0.000	0.000	0.000
157	A	375	GLN	0	-0.044	-0.043	25.466	0.803	0.803	0.000	0.000	0.000	0.000
158	A	376	PHE	0	0.011	0.013	23.887	-0.395	-0.395	0.000	0.000	0.000	0.000
159	A	377	CYS	0	-0.074	-0.020	25.541	0.397	0.397	0.000	0.000	0.000	0.000
160	A	378	TYR	0	-0.031	-0.038	19.019	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	379	PRO	0	0.008	0.024	20.419	-0.150	-0.150	0.000	0.000	0.000	0.000
162	A	380	TYR	0	-0.046	-0.058	17.308	-0.776	-0.776	0.000	0.000	0.000	0.000
163	A	381	ASN	0	-0.025	-0.004	14.082	-0.665	-0.665	0.000	0.000	0.000	0.000
164	A	382	ILE	0	0.036	0.011	12.158	-1.178	-1.178	0.000	0.000	0.000	0.000
165	A	383	GLN	0	-0.027	-0.013	7.675	-1.406	-1.406	0.000	0.000	0.000	0.000
166	A	384	LEU	0	-0.015	-0.005	9.534	-1.810	-1.810	0.000	0.000	0.000	0.000
167	A	385	VAL	0	-0.029	-0.019	5.667	0.810	0.810	0.000	0.000	0.000	0.000
168	A	386	GLY	0	0.039	0.016	7.927	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	387	ASN	0	-0.132	-0.090	7.915	-4.490	-4.490	0.000	0.000	0.000	0.000
170	A	388	SER	0	-0.039	-0.037	9.356	-0.351	-0.351	0.000	0.000	0.000	0.000
171	A	389	GLY	0	0.031	0.017	10.987	1.040	1.040	0.000	0.000	0.000	0.000
172	A	390	TYR	0	-0.004	0.009	11.711	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	391	ASN	0	0.017	0.005	8.036	-1.482	-1.482	0.000	0.000	0.000	0.000
174	A	392	LYS	1	0.845	0.926	11.367	18.168	18.168	0.000	0.000	0.000	0.000
175	A	393	THR	0	0.022	-0.001	12.262	-2.097	-2.097	0.000	0.000	0.000	0.000
176	A	394	TYR	0	-0.001	0.011	14.020	1.047	1.047	0.000	0.000	0.000	0.000
177	A	395	GLY	0	0.025	0.006	16.625	-0.779	-0.779	0.000	0.000	0.000	0.000
178	A	396	ASP	-1	-0.747	-0.855	19.133	-13.712	-13.712	0.000	0.000	0.000	0.000
179	A	397	THR	0	-0.052	-0.035	19.202	-0.808	-0.808	0.000	0.000	0.000	0.000
180	A	398	GLY	0	0.016	0.000	20.963	0.744	0.744	0.000	0.000	0.000	0.000
181	A	399	THR	0	-0.003	-0.006	21.793	-0.427	-0.427	0.000	0.000	0.000	0.000
182	A	400	ARG	1	0.825	0.876	23.768	11.494	11.494	0.000	0.000	0.000	0.000
183	A	401	ALA	0	-0.020	-0.003	25.678	0.428	0.428	0.000	0.000	0.000	0.000
184	A	402	ASP	-1	-0.842	-0.913	26.914	-10.883	-10.883	0.000	0.000	0.000	0.000
185	A	403	LEU	0	-0.046	-0.013	23.894	0.370	0.370	0.000	0.000	0.000	0.000
186	A	404	MET	0	0.005	0.009	28.352	0.451	0.451	0.000	0.000	0.000	0.000
187	A	405	ASN	0	-0.014	-0.006	31.118	0.547	0.547	0.000	0.000	0.000	0.000
188	A	406	ALA	0	-0.002	-0.001	30.801	0.339	0.339	0.000	0.000	0.000	0.000
189	A	407	TYR	0	0.001	-0.011	31.697	0.198	0.198	0.000	0.000	0.000	0.000
190	A	408	LYS	1	0.891	0.944	33.487	8.653	8.653	0.000	0.000	0.000	0.000
191	A	409	ASN	0	-0.051	-0.044	36.183	0.474	0.474	0.000	0.000	0.000	0.000
192	A	410	SER	0	-0.041	0.005	34.974	0.260	0.260	0.000	0.000	0.000	0.000
193	A	411	VAL	0	0.005	0.020	35.462	0.163	0.163	0.000	0.000	0.000	0.000
194	A	412	PRO	0	0.042	0.019	38.182	0.163	0.163	0.000	0.000	0.000	0.000
195	A	413	ALA	0	-0.005	-0.004	41.282	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	414	GLU	-1	-0.866	-0.946	42.945	-7.194	-7.194	0.000	0.000	0.000	0.000
197	A	415	PHE	0	0.027	0.005	37.152	-0.103	-0.103	0.000	0.000	0.000	0.000
198	A	416	LYS	1	0.883	0.942	38.116	7.445	7.445	0.000	0.000	0.000	0.000
199	A	417	SER	0	-0.002	-0.012	38.740	-0.194	-0.194	0.000	0.000	0.000	0.000
200	A	418	LEU	0	0.000	0.031	35.944	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	419	VAL	0	-0.049	-0.020	33.757	-0.232	-0.232	0.000	0.000	0.000	0.000
202	A	420	HIS	0	0.010	0.015	34.758	0.402	0.402	0.000	0.000	0.000	0.000
203	A	421	SER	0	0.021	0.001	33.901	-0.124	-0.124	0.000	0.000	0.000	0.000
204	A	422	ASP	-1	-0.838	-0.901	31.222	-9.912	-9.912	0.000	0.000	0.000	0.000
205	A	423	ARG	1	0.811	0.879	28.650	10.025	10.025	0.000	0.000	0.000	0.000
206	A	424	ILE	0	0.005	0.006	30.400	0.400	0.400	0.000	0.000	0.000	0.000
207	A	425	TYR	0	0.014	0.004	31.254	-0.363	-0.363	0.000	0.000	0.000	0.000
208	A	426	ALA	0	0.049	0.027	31.506	0.109	0.109	0.000	0.000	0.000	0.000
209	A	427	PRO	0	0.008	-0.012	33.440	0.216	0.216	0.000	0.000	0.000	0.000
210	A	428	ALA	0	-0.023	-0.015	36.626	0.247	0.247	0.000	0.000	0.000	0.000
211	A	429	SER	0	-0.010	0.001	32.520	0.092	0.092	0.000	0.000	0.000	0.000
212	A	430	GLY	0	0.001	-0.008	35.545	0.031	0.031	0.000	0.000	0.000	0.000
213	A	431	LEU	0	-0.018	-0.009	36.472	0.256	0.256	0.000	0.000	0.000	0.000
214	A	432	GLY	0	0.000	0.013	38.051	0.116	0.116	0.000	0.000	0.000	0.000
215	A	433	THR	0	0.015	-0.011	38.824	0.102	0.102	0.000	0.000	0.000	0.000
216	A	434	PHE	0	0.016	-0.006	40.173	0.227	0.227	0.000	0.000	0.000	0.000
217	A	435	THR	0	0.037	0.028	40.393	0.114	0.114	0.000	0.000	0.000	0.000
218	A	436	ALA	0	0.013	-0.010	42.670	0.120	0.120	0.000	0.000	0.000	0.000
219	A	437	SER	0	-0.039	-0.012	45.995	0.112	0.112	0.000	0.000	0.000	0.000
220	A	438	GLN	0	-0.011	0.012	43.442	0.085	0.085	0.000	0.000	0.000	0.000
221	A	439	ALA	0	0.028	0.009	46.425	0.075	0.075	0.000	0.000	0.000	0.000
222	A	440	ASN	0	-0.015	-0.011	43.647	0.042	0.042	0.000	0.000	0.000	0.000
223	A	441	ALA	0	-0.010	0.006	45.111	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	442	HIS	1	0.863	0.907	46.374	6.431	6.431	0.000	0.000	0.000	0.000
225	A	443	TYR	0	-0.012	0.018	41.652	0.017	0.017	0.000	0.000	0.000	0.000
226	A	444	PHE	0	0.056	-0.004	39.494	0.021	0.021	0.000	0.000	0.000	0.000
227	A	445	ASP	-1	-0.777	-0.848	45.449	-6.544	-6.544	0.000	0.000	0.000	0.000
228	A	446	SER	0	-0.011	-0.005	48.811	0.119	0.119	0.000	0.000	0.000	0.000
229	A	447	TYR	0	0.070	0.036	43.021	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	448	ILE	0	-0.006	-0.003	44.789	0.001	0.001	0.000	0.000	0.000	0.000
231	A	449	ASN	0	0.000	0.005	48.011	0.083	0.083	0.000	0.000	0.000	0.000
232	A	450	ASP	-1	-0.874	-0.934	50.493	-6.042	-6.042	0.000	0.000	0.000	0.000
233	A	451	VAL	0	-0.033	-0.019	46.129	0.064	0.064	0.000	0.000	0.000	0.000
234	A	452	TYR	0	-0.024	-0.040	46.785	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	453	SER	0	-0.023	-0.005	51.184	0.105	0.105	0.000	0.000	0.000	0.000
236	A	454	TYR	0	0.007	0.005	50.641	0.077	0.077	0.000	0.000	0.000	0.000
237	A	455	TYR	0	-0.016	-0.041	46.454	0.096	0.096	0.000	0.000	0.000	0.000
238	A	456	ALA	0	-0.001	0.037	51.951	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	457	THR	0	-0.048	-0.028	55.148	0.090	0.090	0.000	0.000	0.000	0.000
240	A	458	HIS	1	0.823	0.902	52.595	5.845	5.845	0.000	0.000	0.000	0.000
241	A	459	GLU	-1	-0.756	-0.833	50.084	-6.236	-6.236	0.000	0.000	0.000	0.000
242	A	460	LEU	0	-0.036	-0.012	43.831	-0.054	-0.054	0.000	0.000	0.000	0.000
243	A	461	THR	0	-0.041	-0.035	45.311	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	462	PHE	0	0.008	0.003	38.209	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	463	THR	0	-0.004	0.000	38.199	0.139	0.139	0.000	0.000	0.000	0.000
246	A	464	CYS	0	-0.051	-0.007	34.195	-0.193	-0.193	0.000	0.000	0.000	0.000
247	A	465	ASP	-1	-0.834	-0.916	30.437	-9.599	-9.599	0.000	0.000	0.000	0.000
248	A	466	ARG	1	0.839	0.899	33.862	8.647	8.647	0.000	0.000	0.000	0.000
249	A	467	GLY	0	-0.015	-0.003	36.045	0.216	0.216	0.000	0.000	0.000	0.000
250	A	468	THR	0	-0.019	-0.024	39.138	-0.106	-0.106	0.000	0.000	0.000	0.000
251	A	469	TYR	0	-0.058	-0.052	38.186	0.016	0.016	0.000	0.000	0.000	0.000
252	A	470	SER	0	0.007	-0.016	43.505	-0.051	-0.051	0.000	0.000	0.000	0.000
253	A	471	GLY	0	0.022	0.020	46.822	0.025	0.025	0.000	0.000	0.000	0.000
254	A	472	HIS	1	0.887	0.965	48.369	6.037	6.037	0.000	0.000	0.000	0.000
255	A	473	VAL	0	-0.007	-0.005	50.548	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	474	VAL	0	-0.007	-0.008	52.480	0.133	0.133	0.000	0.000	0.000	0.000
257	A	475	GLY	0	0.002	0.000	54.862	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	476	ASN	0	-0.026	-0.031	52.762	0.002	0.002	0.000	0.000	0.000	0.000
259	A	477	ASP	-1	-0.792	-0.874	50.493	-6.231	-6.231	0.000	0.000	0.000	0.000
260	A	478	PHE	0	-0.024	-0.016	46.783	0.082	0.082	0.000	0.000	0.000	0.000
261	A	479	VAL	0	-0.016	0.002	47.525	-0.134	-0.134	0.000	0.000	0.000	0.000
262	A	480	PHE	0	0.047	0.002	44.528	0.046	0.046	0.000	0.000	0.000	0.000
263	A	481	ASN	0	-0.017	0.001	47.447	-0.071	-0.071	0.000	0.000	0.000	0.000
264	A	482	LYS	1	0.902	0.919	39.016	7.577	7.577	0.000	0.000	0.000	0.000
265	A	483	ASN	0	-0.024	-0.025	41.342	0.073	0.073	0.000	0.000	0.000	0.000
266	A	484	GLY	0	0.025	0.022	45.238	0.078	0.078	0.000	0.000	0.000	0.000
267	A	485	GLY	0	-0.009	0.009	48.180	0.141	0.141	0.000	0.000	0.000	0.000
268	A	486	ALA	0	-0.003	-0.012	49.936	0.047	0.047	0.000	0.000	0.000	0.000
269	A	487	TYR	0	-0.078	-0.075	49.771	-0.087	-0.087	0.000	0.000	0.000	0.000
270	A	488	ASN	0	-0.031	-0.019	47.956	0.014	0.014	0.000	0.000	0.000	0.000
271	A	489	LEU	0	-0.025	0.005	42.933	-0.089	-0.089	0.000	0.000	0.000	0.000
272	A	490	TYR	0	0.010	-0.015	45.711	0.072	0.072	0.000	0.000	0.000	0.000
273	A	491	ILE	0	-0.033	-0.008	42.705	-0.191	-0.191	0.000	0.000	0.000	0.000
274	A	492	HIS	0	-0.017	-0.004	45.590	0.215	0.215	0.000	0.000	0.000	0.000
275	A	493	GLY	0	0.023	0.005	47.756	-0.076	-0.076	0.000	0.000	0.000	0.000
276	A	494	LYS	1	0.894	0.941	48.437	5.966	5.966	0.000	0.000	0.000	0.000
277	A	495	PRO	0	-0.035	0.006	44.084	0.048	0.048	0.000	0.000	0.000	0.000
278	A	496	SER	0	0.009	-0.021	44.801	0.068	0.068	0.000	0.000	0.000	0.000
279	A	497	THR	0	-0.024	-0.045	42.993	-0.183	-0.183	0.000	0.000	0.000	0.000
280	A	498	GLN	0	-0.071	-0.056	41.208	-0.098	-0.098	0.000	0.000	0.000	0.000
281	A	499	GLU	-1	-0.738	-0.840	39.816	-7.326	-7.326	0.000	0.000	0.000	0.000
282	A	500	VAL	0	-0.021	-0.007	39.261	-0.206	-0.206	0.000	0.000	0.000	0.000
283	A	501	LEU	0	-0.043	-0.017	37.089	-0.241	-0.241	0.000	0.000	0.000	0.000
284	A	502	LEU	0	-0.050	-0.027	35.335	-0.296	-0.296	0.000	0.000	0.000	0.000
285	A	503	GLY	0	0.003	-0.001	34.903	-0.252	-0.252	0.000	0.000	0.000	0.000
286	A	504	ASN	0	0.013	-0.004	36.402	0.001	0.001	0.000	0.000	0.000	0.000
287	A	505	GLY	0	0.003	0.003	38.400	0.154	0.154	0.000	0.000	0.000	0.000
288	A	506	ILE	0	-0.022	-0.012	42.081	-0.051	-0.051	0.000	0.000	0.000	0.000
289	A	507	PHE	0	-0.067	-0.043	38.540	0.039	0.039	0.000	0.000	0.000	0.000
290	A	508	ASP	-1	-0.807	-0.894	37.195	-8.550	-8.550	0.000	0.000	0.000	0.000
291	A	509	GLY	0	-0.029	-0.021	38.119	0.216	0.216	0.000	0.000	0.000	0.000
292	A	510	GLY	0	0.051	0.042	39.706	0.018	0.018	0.000	0.000	0.000	0.000
293	A	511	ASN	0	0.001	-0.006	39.723	-0.350	-0.350	0.000	0.000	0.000	0.000
294	A	512	ASP	-1	-0.856	-0.950	35.321	-8.661	-8.661	0.000	0.000	0.000	0.000
295	A	513	ASP	-1	-0.799	-0.850	36.799	-8.015	-8.015	0.000	0.000	0.000	0.000
296	A	514	GLU	-1	-0.782	-0.885	39.331	-7.109	-7.109	0.000	0.000	0.000	0.000
297	A	515	LYS	1	0.872	0.940	34.803	8.355	8.355	0.000	0.000	0.000	0.000
298	A	516	ALA	0	-0.005	0.004	35.280	-0.140	-0.140	0.000	0.000	0.000	0.000
299	A	517	ILE	0	0.014	0.002	36.273	-0.083	-0.083	0.000	0.000	0.000	0.000
300	A	518	LYS	1	0.804	0.910	38.545	7.538	7.538	0.000	0.000	0.000	0.000
301	A	519	ALA	0	0.024	0.020	33.588	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	520	GLN	0	-0.002	-0.009	34.420	0.005	0.005	0.000	0.000	0.000	0.000
303	A	521	VAL	0	0.036	0.013	36.869	0.018	0.018	0.000	0.000	0.000	0.000
304	A	522	CYS	0	-0.024	0.030	36.820	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	523	ALA	0	0.018	0.003	34.053	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	524	ALA	0	0.010	0.004	35.743	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	525	PHE	0	0.002	-0.006	38.732	0.156	0.156	0.000	0.000	0.000	0.000
308	A	526	ASN	0	-0.028	-0.028	35.501	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	527	ARG	1	0.788	0.887	30.392	9.761	9.761	0.000	0.000	0.000	0.000
310	A	528	HIS	1	0.865	0.930	37.230	7.247	7.247	0.000	0.000	0.000	0.000
311	A	529	VAL	0	0.015	0.007	38.172	0.098	0.098	0.000	0.000	0.000	0.000
312	A	530	MET	0	0.018	0.041	41.344	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	531	LEU	0	-0.031	0.000	43.481	0.113	0.113	0.000	0.000	0.000	0.000
314	A	532	ASP	-1	-0.821	-0.889	42.618	-7.305	-7.305	0.000	0.000	0.000	0.000
315	A	533	PRO	0	0.046	0.023	41.505	-0.218	-0.218	0.000	0.000	0.000	0.000
316	A	534	ALA	0	-0.030	-0.010	40.734	-0.160	-0.160	0.000	0.000	0.000	0.000
317	A	535	HIS	1	0.798	0.870	38.536	7.475	7.475	0.000	0.000	0.000	0.000
318	A	536	TRP	0	0.043	0.010	36.946	-0.223	-0.223	0.000	0.000	0.000	0.000
319	A	537	ASN	0	0.009	0.007	33.307	-0.091	-0.091	0.000	0.000	0.000	0.000
320	A	538	ASN	0	-0.004	-0.009	32.779	-0.393	-0.393	0.000	0.000	0.000	0.000
321	A	539	SER	0	0.065	0.027	30.553	0.280	0.280	0.000	0.000	0.000	0.000
322	A	540	ALA	0	-0.029	-0.004	33.381	0.088	0.088	0.000	0.000	0.000	0.000
323	A	541	TYR	0	0.003	-0.020	35.954	0.259	0.259	0.000	0.000	0.000	0.000
324	A	542	PHE	0	-0.042	0.004	31.871	0.151	0.151	0.000	0.000	0.000	0.000
325	A	543	TYR	0	-0.044	-0.042	32.840	-0.126	-0.126	0.000	0.000	0.000	0.000
326	A	544	LYS	1	0.851	0.931	37.617	8.286	8.286	0.000	0.000	0.000	0.000
327	A	545	ASP	-1	-0.808	-0.892	41.220	-6.737	-6.737	0.000	0.000	0.000	0.000
328	A	546	ALA	0	-0.083	-0.015	42.676	-0.197	-0.197	0.000	0.000	0.000	0.000
329	A	547	PRO	0	-0.006	0.013	43.677	0.129	0.129	0.000	0.000	0.000	0.000
330	A	548	ALA	0	0.027	0.000	38.975	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	549	ASN	0	0.014	-0.002	34.176	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	550	TYR	0	0.011	-0.016	35.115	-0.329	-0.329	0.000	0.000	0.000	0.000
333	A	551	PHE	0	0.012	0.027	30.095	-0.148	-0.148	0.000	0.000	0.000	0.000
334	A	552	ALA	0	0.006	0.005	30.739	-0.328	-0.328	0.000	0.000	0.000	0.000
335	A	553	LYS	1	0.803	0.895	30.308	9.169	9.169	0.000	0.000	0.000	0.000
336	A	554	PHE	0	0.029	0.020	28.981	-0.220	-0.220	0.000	0.000	0.000	0.000
337	A	555	TRP	0	0.048	0.025	26.312	-0.407	-0.407	0.000	0.000	0.000	0.000
338	A	556	HIS	1	0.771	0.882	26.129	10.595	10.595	0.000	0.000	0.000	0.000
339	A	557	ASP	-1	-0.857	-0.902	26.892	-10.262	-10.262	0.000	0.000	0.000	0.000
340	A	558	HIS	1	0.811	0.896	25.551	11.075	11.075	0.000	0.000	0.000	0.000
341	A	559	SER	0	0.062	0.022	22.097	-0.408	-0.408	0.000	0.000	0.000	0.000
342	A	560	TYR	0	-0.012	-0.005	16.458	0.214	0.214	0.000	0.000	0.000	0.000
343	A	561	GLU	-1	-0.851	-0.916	19.079	-15.686	-15.686	0.000	0.000	0.000	0.000
344	A	562	ASN	0	-0.014	0.009	22.820	0.184	0.184	0.000	0.000	0.000	0.000
345	A	563	LYS	1	0.851	0.944	20.990	13.256	13.256	0.000	0.000	0.000	0.000
346	A	564	SER	0	0.047	-0.003	22.102	-0.640	-0.640	0.000	0.000	0.000	0.000
347	A	565	TYR	0	-0.006	-0.004	22.935	0.594	0.594	0.000	0.000	0.000	0.000
348	A	566	GLY	0	-0.014	-0.004	25.836	-0.051	-0.051	0.000	0.000	0.000	0.000
349	A	567	PHE	0	0.012	-0.010	28.935	0.328	0.328	0.000	0.000	0.000	0.000
350	A	568	CYS	0	0.027	0.003	29.691	-0.318	-0.318	0.000	0.000	0.000	0.000
351	A	569	TYR	0	0.020	0.031	29.909	-0.233	-0.233	0.000	0.000	0.000	0.000
352	A	570	ASP	-1	-0.758	-0.873	27.603	-10.406	-10.406	0.000	0.000	0.000	0.000
353	A	571	ASP	-1	-0.924	-0.977	26.257	-11.051	-11.051	0.000	0.000	0.000	0.000
354	A	572	VAL	0	0.007	0.026	27.589	0.010	0.010	0.000	0.000	0.000	0.000
355	A	573	PHE	0	-0.005	-0.011	29.906	0.105	0.105	0.000	0.000	0.000	0.000
356	A	574	ASP	-1	-0.889	-0.930	24.864	-11.659	-11.659	0.000	0.000	0.000	0.000
357	A	575	PHE	0	-0.024	-0.016	25.165	-0.447	-0.447	0.000	0.000	0.000	0.000
358	A	576	SER	0	0.026	0.038	24.312	-0.339	-0.339	0.000	0.000	0.000	0.000
359	A	577	SER	0	-0.011	-0.012	19.897	-0.019	-0.019	0.000	0.000	0.000	0.000
360	A	578	THR	0	-0.044	-0.038	19.083	-0.873	-0.873	0.000	0.000	0.000	0.000
361	A	579	LEU	0	-0.040	-0.009	13.392	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	580	HIS	1	0.850	0.902	16.665	15.186	15.186	0.000	0.000	0.000	0.000
363	A	581	VAL	0	-0.008	0.008	11.890	-0.045	-0.045	0.000	0.000	0.000	0.000
364	A	582	ALA	0	0.063	0.026	15.380	0.237	0.237	0.000	0.000	0.000	0.000
365	A	583	ASP	-1	-0.781	-0.877	12.629	-19.840	-19.840	0.000	0.000	0.000	0.000
366	A	584	PRO	0	-0.006	0.003	10.543	-1.730	-1.730	0.000	0.000	0.000	0.000
369	A	587	ALA	0	0.040	0.023	6.447	1.625	1.625	0.000	0.000	0.000	0.000
371	A	589	ILE	0	0.054	0.021	8.313	2.473	2.473	0.000	0.000	0.000	0.000
372	A	590	ASN	0	-0.025	-0.012	10.459	-1.769	-1.769	0.000	0.000	0.000	0.000
373	A	591	VAL	0	0.023	0.010	12.827	1.428	1.428	0.000	0.000	0.000	0.000
374	A	592	GLY	0	0.041	0.016	15.892	-0.683	-0.683	0.000	0.000	0.000	0.000
375	A	593	TRP	-1	-0.779	-0.892	18.127	-13.200	-13.200	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:219:THR)