FMO DATABASE

FMODB ID: 74ZKK

Calculation Name: 3FPZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FPZ

Chain ID: A

ChEMBL ID:

UniProt ID: P32318

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4061922.775078
FMO2-HF: Nuclear repulsion	3942801.325302
FMO2-HF: Total energy	-119121.449776
FMO2-MP2: Total energy	-119463.50532

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:16:HIS)

Summations of interaction energy for fragment #1(A:16:HIS)

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.
-93.828	-84.276	25.328	-19.133	-15.748	-0.149

Interaction energy analysis for fragmet #1(A:16:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.213 / q_NPA : -0.132

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	18	ASN	0	-0.029	0.002	2.083	-7.343	-5.989	10.138	-4.547	-6.946	0.023
4	A	19	SER	-1	-0.741	-0.846	1.711	-90.266	-82.405	15.191	-14.529	-8.522	-0.172
5	A	20	THR	0	-0.103	-0.053	3.848	1.924	2.261	-0.001	-0.057	-0.280	0.000
6	A	21	PRO	0	0.001	0.004	5.919	2.889	2.889	0.000	0.000	0.000	0.000
7	A	22	VAL	0	0.031	0.005	9.559	0.128	0.128	0.000	0.000	0.000	0.000
8	A	23	THR	0	-0.032	-0.007	12.126	0.318	0.318	0.000	0.000	0.000	0.000
9	A	24	HIS	0	0.040	0.013	14.883	0.061	0.061	0.000	0.000	0.000	0.000
10	A	25	CYS	0	0.001	-0.011	18.328	0.005	0.005	0.000	0.000	0.000	0.000
11	A	26	LEU	0	0.010	0.008	21.599	0.080	0.080	0.000	0.000	0.000	0.000
12	A	27	SER	0	0.005	0.003	18.103	0.031	0.031	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.874	-0.922	19.883	-1.761	-1.761	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.117	-0.069	22.013	0.100	0.100	0.000	0.000	0.000	0.000
15	A	30	VAL	0	-0.041	-0.005	23.607	0.088	0.088	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.887	0.927	22.539	0.909	0.909	0.000	0.000	0.000	0.000
17	A	32	LYS	1	0.855	0.943	23.387	0.326	0.326	0.000	0.000	0.000	0.000
18	A	33	GLU	-1	-0.863	-0.929	18.915	0.152	0.152	0.000	0.000	0.000	0.000
19	A	34	ASP	-1	-0.852	-0.906	22.609	0.035	0.035	0.000	0.000	0.000	0.000
20	A	35	TRP	0	-0.022	-0.019	21.512	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	36	SER	0	-0.062	-0.055	26.391	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.890	-0.952	26.777	-0.452	-0.452	0.000	0.000	0.000	0.000
23	A	38	PHE	0	-0.014	0.005	27.432	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	39	LYS	1	0.912	0.946	29.299	0.324	0.324	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.031	0.026	31.674	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	41	ALA	0	0.007	0.003	34.431	0.014	0.014	0.000	0.000	0.000	0.000
27	A	42	PRO	0	-0.011	-0.003	37.389	0.019	0.019	0.000	0.000	0.000	0.000
28	A	43	ILE	0	0.004	-0.004	40.549	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.993	0.994	42.786	0.188	0.188	0.000	0.000	0.000	0.000
30	A	45	GLU	-1	-0.786	-0.891	44.992	-0.157	-0.157	0.000	0.000	0.000	0.000
31	A	46	SER	0	-0.035	-0.027	46.263	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	47	THR	0	-0.036	-0.033	45.033	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	48	VAL	0	0.051	0.026	41.882	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	49	SER	0	0.021	0.017	44.417	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.972	1.000	47.450	0.177	0.177	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.005	0.016	43.534	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	52	MET	0	0.029	0.024	42.969	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	53	THR	0	0.024	-0.008	45.386	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	54	SER	0	-0.026	-0.024	48.481	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.868	0.942	42.684	0.339	0.339	0.000	0.000	0.000	0.000
41	A	56	TYR	0	0.111	0.053	46.361	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	57	PHE	0	0.022	-0.006	48.466	0.004	0.004	0.000	0.000	0.000	0.000
43	A	58	LYS	1	0.888	0.934	48.725	0.279	0.279	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.848	-0.903	46.325	-0.299	-0.299	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.030	-0.029	49.669	0.003	0.003	0.000	0.000	0.000	0.000
46	A	61	ASP	-1	-0.936	-0.958	52.855	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.846	0.929	47.328	0.333	0.333	0.000	0.000	0.000	0.000
48	A	63	PHE	0	-0.022	-0.036	47.397	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.040	0.052	53.013	0.006	0.006	0.000	0.000	0.000	0.000
50	A	65	VAL	0	0.035	0.033	56.488	0.008	0.008	0.000	0.000	0.000	0.000
51	A	66	SER	0	-0.047	-0.040	53.009	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	67	ASP	-1	-0.836	-0.913	52.783	-0.252	-0.252	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.008	-0.011	49.954	0.005	0.005	0.000	0.000	0.000	0.000
54	A	69	ILE	0	0.007	0.013	51.312	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.020	-0.008	46.325	0.006	0.006	0.000	0.000	0.000	0.000
56	A	71	VAL	0	0.019	0.008	49.358	0.001	0.001	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.060	0.033	47.469	0.008	0.008	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.008	-0.005	42.427	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	74	GLY	0	0.028	0.007	41.936	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	75	SER	0	0.022	-0.007	39.590	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	76	SER	0	0.006	0.029	41.143	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.076	0.036	44.334	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	78	LEU	0	-0.030	-0.023	38.720	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	79	SER	0	-0.005	-0.028	40.530	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	80	ALA	0	0.022	0.013	41.478	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.007	-0.002	42.404	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	82	TYR	0	-0.009	0.007	35.617	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	83	VAL	0	0.027	0.008	40.961	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	84	ILE	0	0.027	0.015	43.329	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	85	ALA	0	0.024	0.011	42.849	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	86	LYS	1	0.799	0.881	37.498	0.546	0.546	0.000	0.000	0.000	0.000
72	A	87	ASN	0	-0.084	-0.050	42.336	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.799	0.863	45.646	0.323	0.323	0.000	0.000	0.000	0.000
74	A	89	PRO	0	0.022	0.016	43.873	0.009	0.009	0.000	0.000	0.000	0.000
75	A	90	ASP	-1	-0.860	-0.893	45.881	-0.338	-0.338	0.000	0.000	0.000	0.000
76	A	91	LEU	0	-0.004	0.013	49.415	0.012	0.012	0.000	0.000	0.000	0.000
77	A	92	LYS	1	0.830	0.907	48.800	0.237	0.237	0.000	0.000	0.000	0.000
78	A	93	VAL	0	0.007	0.006	46.132	0.016	0.016	0.000	0.000	0.000	0.000
79	A	94	CYS	0	-0.013	0.007	47.090	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.018	-0.011	43.323	0.005	0.005	0.000	0.000	0.000	0.000
81	A	96	ILE	0	0.037	0.021	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.845	-0.918	43.532	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	98	SER	0	0.046	0.033	46.856	0.001	0.001	0.000	0.000	0.000	0.000
84	A	99	SER	0	0.005	0.010	43.509	0.021	0.021	0.000	0.000	0.000	0.000
85	A	100	VAL	0	0.015	-0.006	40.979	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	101	ALA	0	-0.014	0.002	38.196	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	102	PRO	0	0.059	0.033	38.307	0.014	0.014	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.055	0.016	38.366	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.026	0.013	39.363	0.003	0.003	0.000	0.000	0.000	0.000
90	A	105	GLY	0	-0.003	-0.012	40.051	0.007	0.007	0.000	0.000	0.000	0.000
91	A	106	SER	0	-0.033	-0.019	37.714	0.010	0.010	0.000	0.000	0.000	0.000
92	A	107	TRP	0	-0.008	-0.012	31.963	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.063	-0.034	33.084	0.013	0.013	0.000	0.000	0.000	0.000
94	A	109	GLY	0	0.072	0.048	34.424	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	110	GLY	0	-0.016	-0.020	35.845	0.014	0.014	0.000	0.000	0.000	0.000
96	A	111	GLN	0	-0.039	-0.031	36.635	0.003	0.003	0.000	0.000	0.000	0.000
97	A	112	LEU	0	0.010	0.005	35.369	0.026	0.026	0.000	0.000	0.000	0.000
98	A	113	PHE	0	0.015	0.023	32.367	0.015	0.015	0.000	0.000	0.000	0.000
99	A	114	SER	0	0.023	-0.002	28.955	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	115	ALA	0	-0.013	0.015	30.276	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	116	MET	0	-0.004	0.011	31.493	0.013	0.013	0.000	0.000	0.000	0.000
102	A	117	VAL	0	0.019	0.024	33.565	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	118	MET	0	-0.029	-0.022	35.910	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	119	ARG	1	0.897	0.926	37.119	0.158	0.158	0.000	0.000	0.000	0.000
105	A	120	LYS	1	0.791	0.892	34.855	0.375	0.375	0.000	0.000	0.000	0.000
106	A	121	PRO	0	0.007	-0.006	39.989	0.021	0.021	0.000	0.000	0.000	0.000
107	A	122	ALA	0	0.044	0.009	39.094	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	123	HIS	0	0.052	0.022	34.475	0.006	0.006	0.000	0.000	0.000	0.000
109	A	124	LEU	0	-0.011	-0.002	34.756	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	125	PHE	0	0.031	0.017	36.401	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.011	-0.011	32.177	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	127	GLN	0	0.016	0.009	31.687	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.859	-0.905	32.364	-0.553	-0.553	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.062	-0.029	32.888	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.977	-0.986	27.722	-1.079	-1.079	0.000	0.000	0.000	0.000
116	A	131	ILE	0	-0.050	-0.017	27.642	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	132	PRO	0	-0.038	-0.017	24.271	0.027	0.027	0.000	0.000	0.000	0.000
118	A	133	TYR	0	-0.065	-0.060	26.954	0.060	0.060	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.941	-0.956	25.982	-0.377	-0.377	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.874	-0.937	28.437	-0.400	-0.400	0.000	0.000	0.000	0.000
121	A	136	GLU	-1	-0.898	-0.941	30.913	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.021	0.000	33.742	0.035	0.035	0.000	0.000	0.000	0.000
123	A	138	ASP	-1	-0.899	-0.952	36.559	-0.241	-0.241	0.000	0.000	0.000	0.000
124	A	139	TYR	0	-0.095	-0.055	34.773	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	140	VAL	0	0.029	0.019	32.466	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	141	VAL	0	0.010	0.004	30.335	0.037	0.037	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.028	0.021	29.175	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	143	LYS	1	0.994	0.985	21.319	0.701	0.701	0.000	0.000	0.000	0.000
129	A	144	HIS	0	-0.014	-0.021	27.070	0.043	0.043	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.065	0.044	29.095	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.036	0.009	29.652	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	147	LEU	0	-0.032	0.009	25.618	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	148	PHE	0	0.052	0.030	29.138	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	149	ILE	0	-0.002	0.015	32.297	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	150	SER	0	-0.030	-0.034	29.962	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	151	THR	0	-0.013	-0.013	29.275	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	152	VAL	0	0.006	0.005	31.225	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.010	-0.010	34.553	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.031	-0.011	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	155	LYS	1	0.925	0.969	29.756	0.794	0.794	0.000	0.000	0.000	0.000
141	A	156	VAL	0	0.009	0.011	34.556	0.005	0.005	0.000	0.000	0.000	0.000
142	A	157	LEU	0	-0.026	-0.024	36.485	0.016	0.016	0.000	0.000	0.000	0.000
143	A	158	GLN	0	-0.074	-0.036	31.869	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	159	LEU	0	0.001	0.014	37.350	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	160	PRO	0	-0.002	-0.003	40.616	0.021	0.021	0.000	0.000	0.000	0.000
146	A	161	ASN	0	-0.059	-0.046	43.381	0.029	0.029	0.000	0.000	0.000	0.000
147	A	162	VAL	0	0.032	0.028	42.080	0.020	0.020	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.793	0.907	44.129	0.268	0.268	0.000	0.000	0.000	0.000
149	A	164	LEU	0	-0.026	-0.006	40.823	0.013	0.013	0.000	0.000	0.000	0.000
150	A	165	PHE	0	-0.003	-0.016	44.361	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	166	ASN	0	-0.009	-0.011	41.808	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	167	ALA	0	-0.042	-0.023	45.135	0.004	0.004	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.034	-0.014	47.075	0.013	0.013	0.000	0.000	0.000	0.000
154	A	169	CYS	0	-0.053	-0.022	49.924	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	170	VAL	0	-0.002	-0.005	52.384	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	171	GLU	-1	-0.856	-0.932	55.073	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.772	-0.848	58.226	-0.087	-0.087	0.000	0.000	0.000	0.000
158	A	173	LEU	0	-0.019	-0.011	58.727	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	174	VAL	0	-0.009	0.009	61.420	0.007	0.007	0.000	0.000	0.000	0.000
160	A	175	THR	0	0.003	0.000	63.310	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	176	ARG	1	0.851	0.923	66.101	0.134	0.134	0.000	0.000	0.000	0.000
162	A	177	PRO	0	0.011	-0.007	69.138	0.002	0.002	0.000	0.000	0.000	0.000
163	A	178	PRO	0	0.038	0.038	71.197	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	179	THR	0	-0.089	-0.046	71.078	0.000	0.000	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.904	-0.930	68.373	-0.147	-0.147	0.000	0.000	0.000	0.000
166	A	181	LYS	1	0.905	0.945	68.880	0.104	0.104	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.017	0.009	68.451	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	183	GLU	-1	-0.921	-0.954	69.416	-0.087	-0.087	0.000	0.000	0.000	0.000
169	A	184	VAL	0	0.008	-0.007	64.669	0.000	0.000	0.000	0.000	0.000	0.000
170	A	185	THR	0	0.006	-0.001	66.213	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	186	VAL	0	0.003	-0.008	60.412	0.004	0.004	0.000	0.000	0.000	0.000
172	A	187	ALA	0	0.003	-0.013	62.682	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.024	0.007	59.115	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.050	-0.013	55.075	0.006	0.006	0.000	0.000	0.000	0.000
175	A	190	VAL	0	0.037	0.023	58.559	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	191	THR	0	-0.033	-0.028	54.662	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	192	ASN	0	0.055	0.018	55.006	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	193	TRP	0	0.000	0.013	48.945	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.019	-0.037	49.325	0.008	0.008	0.000	0.000	0.000	0.000
180	A	195	LEU	0	-0.015	-0.019	48.919	0.009	0.009	0.000	0.000	0.000	0.000
181	A	196	VAL	0	-0.026	-0.006	52.849	0.010	0.010	0.000	0.000	0.000	0.000
182	A	197	THR	0	0.024	-0.003	55.764	0.006	0.006	0.000	0.000	0.000	0.000
183	A	198	GLN	0	-0.048	-0.026	50.601	0.007	0.007	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.002	0.022	55.859	0.011	0.011	0.000	0.000	0.000	0.000
185	A	200	HIS	0	-0.019	-0.005	57.787	0.005	0.005	0.000	0.000	0.000	0.000
186	A	201	GLY	0	-0.017	-0.022	59.303	0.006	0.006	0.000	0.000	0.000	0.000
187	A	202	THR	0	-0.050	-0.032	60.076	0.001	0.001	0.000	0.000	0.000	0.000
188	A	203	GLN	0	-0.005	0.005	62.230	0.004	0.004	0.000	0.000	0.000	0.000
189	A	204	CYS	0	0.002	-0.004	63.779	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	205	ALA	0	0.007	-0.009	65.211	0.003	0.003	0.000	0.000	0.000	0.000
191	A	206	MET	0	-0.071	-0.033	59.720	0.003	0.003	0.000	0.000	0.000	0.000
192	A	207	ASP	-1	-0.926	-0.952	61.487	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	208	PRO	0	-0.019	0.015	59.581	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	209	ASN	0	-0.011	-0.005	56.568	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.003	-0.014	59.293	0.003	0.003	0.000	0.000	0.000	0.000
196	A	211	ILE	0	-0.052	-0.012	53.130	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	212	GLU	-1	-0.929	-0.966	57.373	-0.157	-0.157	0.000	0.000	0.000	0.000
198	A	213	LEU	0	-0.030	-0.007	56.861	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	214	ALA	0	0.036	0.011	57.726	0.005	0.005	0.000	0.000	0.000	0.000
200	A	215	GLY	0	0.058	0.035	59.640	0.004	0.004	0.000	0.000	0.000	0.000
201	A	216	TYR	0	-0.028	-0.016	63.127	0.012	0.012	0.000	0.000	0.000	0.000
202	A	217	LYS	1	0.856	0.931	65.407	0.151	0.151	0.000	0.000	0.000	0.000
203	A	218	ASN	0	0.006	-0.011	66.733	0.002	0.002	0.000	0.000	0.000	0.000
204	A	219	ASP	-1	-0.851	-0.890	68.859	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	220	GLY	0	0.022	0.019	68.467	0.006	0.006	0.000	0.000	0.000	0.000
206	A	221	THR	0	-0.076	-0.063	69.323	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	222	ARG	1	0.927	0.961	65.030	0.168	0.168	0.000	0.000	0.000	0.000
208	A	223	ASP	-1	-0.823	-0.919	66.176	-0.175	-0.175	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.011	-0.014	66.552	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	225	SER	0	-0.107	-0.044	66.958	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	226	GLN	0	-0.033	-0.012	61.713	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	227	LYS	1	0.868	0.918	58.718	0.233	0.233	0.000	0.000	0.000	0.000
213	A	228	HIS	0	-0.008	0.008	60.632	0.007	0.007	0.000	0.000	0.000	0.000
214	A	229	GLY	0	0.016	0.012	57.186	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	230	VAL	0	-0.016	-0.004	53.860	0.009	0.009	0.000	0.000	0.000	0.000
216	A	231	ILE	0	0.009	0.008	54.656	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	232	LEU	0	-0.001	-0.003	48.651	0.000	0.000	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.023	-0.034	51.347	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	234	THR	0	-0.036	-0.031	47.195	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	235	THR	0	-0.062	-0.049	47.783	0.003	0.003	0.000	0.000	0.000	0.000
221	A	236	GLY	0	-0.004	0.003	48.526	0.010	0.010	0.000	0.000	0.000	0.000
222	A	237	HIS	0	-0.022	-0.037	47.655	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	238	ASP	-1	-0.892	-0.942	49.577	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	239	GLY	0	-0.003	0.006	49.286	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	240	PRO	0	-0.055	-0.033	49.009	0.004	0.004	0.000	0.000	0.000	0.000
226	A	241	PHE	0	0.037	0.001	50.483	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	242	GLY	0	0.033	0.038	51.693	0.005	0.005	0.000	0.000	0.000	0.000
228	A	243	ALA	0	0.008	-0.009	52.296	0.010	0.010	0.000	0.000	0.000	0.000
229	A	244	PHE	0	-0.020	0.003	54.255	0.005	0.005	0.000	0.000	0.000	0.000
230	A	245	CYS	0	0.021	0.011	54.872	0.004	0.004	0.000	0.000	0.000	0.000
231	A	246	ALA	0	-0.002	0.000	56.906	0.003	0.003	0.000	0.000	0.000	0.000
232	A	247	LYS	1	0.873	0.926	55.551	0.072	0.072	0.000	0.000	0.000	0.000
233	A	248	ARG	1	0.796	0.854	60.169	0.087	0.087	0.000	0.000	0.000	0.000
234	A	249	ILE	0	0.014	0.000	60.147	0.001	0.001	0.000	0.000	0.000	0.000
235	A	250	VAL	0	-0.027	-0.004	62.954	0.003	0.003	0.000	0.000	0.000	0.000
236	A	251	ASP	-1	-0.931	-0.947	64.643	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	252	ILE	0	-0.035	-0.009	64.934	0.003	0.003	0.000	0.000	0.000	0.000
238	A	253	ASP	-1	-0.820	-0.919	67.337	-0.088	-0.088	0.000	0.000	0.000	0.000
239	A	254	GLN	0	-0.014	-0.023	68.958	0.005	0.005	0.000	0.000	0.000	0.000
240	A	255	ASN	0	-0.100	-0.058	71.094	0.003	0.003	0.000	0.000	0.000	0.000
241	A	256	GLN	0	0.017	0.035	65.757	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	257	LYS	1	0.812	0.896	65.865	0.073	0.073	0.000	0.000	0.000	0.000
243	A	258	LEU	0	0.004	0.015	59.366	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	259	GLY	0	0.011	0.013	61.236	0.006	0.006	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.028	-0.008	59.030	0.006	0.006	0.000	0.000	0.000	0.000
246	A	261	MET	0	-0.069	-0.030	51.554	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	262	LYS	1	0.853	0.925	55.404	0.076	0.076	0.000	0.000	0.000	0.000
248	A	263	GLY	0	0.006	-0.012	53.538	0.001	0.001	0.000	0.000	0.000	0.000
249	A	264	LEU	0	-0.056	-0.032	45.832	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	265	ASP	-1	-0.781	-0.876	50.080	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	266	MET	0	0.014	-0.006	42.177	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	267	ASN	0	-0.038	0.006	47.365	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	268	HIS	0	0.003	-0.019	49.311	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	269	ALA	0	-0.001	0.014	48.979	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.813	-0.906	43.419	-0.194	-0.194	0.000	0.000	0.000	0.000
256	A	271	HIS	0	0.014	0.019	47.805	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	272	ASP	-1	-0.823	-0.917	50.280	-0.137	-0.137	0.000	0.000	0.000	0.000
258	A	273	VAL	0	0.002	-0.006	48.630	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	274	VAL	0	-0.042	-0.001	46.723	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	275	ILE	0	-0.029	-0.017	49.708	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	276	HIS	1	0.775	0.861	53.180	0.134	0.134	0.000	0.000	0.000	0.000
262	A	277	SER	0	-0.028	-0.012	50.940	0.005	0.005	0.000	0.000	0.000	0.000
263	A	278	GLY	0	-0.004	-0.009	52.920	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	279	ALA	0	0.010	0.008	54.475	0.005	0.005	0.000	0.000	0.000	0.000
265	A	280	TYR	0	-0.010	-0.016	57.756	0.004	0.004	0.000	0.000	0.000	0.000
266	A	281	ALA	0	-0.004	-0.009	60.116	0.001	0.001	0.000	0.000	0.000	0.000
267	A	282	GLY	0	0.019	0.008	63.605	0.007	0.007	0.000	0.000	0.000	0.000
268	A	283	VAL	0	-0.073	-0.033	62.364	0.004	0.004	0.000	0.000	0.000	0.000
269	A	284	ASP	-1	-0.788	-0.889	62.372	-0.171	-0.171	0.000	0.000	0.000	0.000
270	A	285	ASN	0	-0.075	-0.054	59.688	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	286	MET	0	-0.006	0.015	56.453	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	287	TYR	0	0.020	0.001	53.857	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	288	PHE	0	-0.010	-0.006	53.008	0.004	0.004	0.000	0.000	0.000	0.000
274	A	289	ALA	0	0.056	0.013	48.259	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	290	GLY	0	0.027	0.008	47.599	0.006	0.006	0.000	0.000	0.000	0.000
276	A	291	MET	0	-0.016	-0.026	47.324	0.004	0.004	0.000	0.000	0.000	0.000
277	A	292	GLU	-1	-0.760	-0.808	49.908	-0.125	-0.125	0.000	0.000	0.000	0.000
278	A	293	VAL	0	0.060	0.018	52.268	0.008	0.008	0.000	0.000	0.000	0.000
279	A	294	ALA	0	-0.035	-0.020	51.997	0.006	0.006	0.000	0.000	0.000	0.000
280	A	295	GLU	-1	-0.830	-0.922	53.991	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	296	LEU	0	-0.023	0.000	56.054	0.008	0.008	0.000	0.000	0.000	0.000
282	A	297	ASP	-1	-0.780	-0.879	57.384	-0.120	-0.120	0.000	0.000	0.000	0.000
283	A	298	GLY	0	-0.041	0.000	58.133	0.004	0.004	0.000	0.000	0.000	0.000
284	A	299	LEU	0	-0.030	-0.004	53.869	0.004	0.004	0.000	0.000	0.000	0.000
285	A	300	ASN	0	-0.049	-0.026	52.346	0.004	0.004	0.000	0.000	0.000	0.000
286	A	301	ARG	1	0.989	0.992	47.656	0.030	0.030	0.000	0.000	0.000	0.000
287	A	302	MET	0	0.044	0.012	44.442	0.011	0.011	0.000	0.000	0.000	0.000
288	A	303	GLY	0	0.011	0.002	44.222	0.011	0.011	0.000	0.000	0.000	0.000
289	A	304	PRO	0	-0.025	-0.011	38.578	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	305	THR	0	-0.049	-0.041	38.844	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	306	PHE	0	0.046	0.005	37.511	0.004	0.004	0.000	0.000	0.000	0.000
292	A	307	GLY	0	0.026	0.019	40.367	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	308	ALA	0	0.035	0.018	41.220	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	309	MET	0	-0.044	0.002	41.917	0.003	0.003	0.000	0.000	0.000	0.000
295	A	310	ALA	0	0.018	0.014	39.662	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	311	LEU	0	0.001	-0.015	41.755	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	312	SER	0	-0.024	-0.020	44.326	0.002	0.002	0.000	0.000	0.000	0.000
298	A	313	GLY	0	0.026	0.015	45.115	0.005	0.005	0.000	0.000	0.000	0.000
299	A	314	VAL	0	-0.033	-0.018	42.455	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	315	HIS	0	-0.030	-0.006	45.472	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	316	ALA	0	0.042	0.011	49.069	0.003	0.003	0.000	0.000	0.000	0.000
302	A	317	ALA	0	-0.004	-0.003	46.827	0.003	0.003	0.000	0.000	0.000	0.000
303	A	318	GLU	-1	-0.881	-0.916	48.805	-0.282	-0.282	0.000	0.000	0.000	0.000
304	A	319	GLN	0	0.003	0.000	50.244	0.009	0.009	0.000	0.000	0.000	0.000
305	A	320	ILE	0	0.026	0.020	50.944	0.003	0.003	0.000	0.000	0.000	0.000
306	A	321	LEU	0	-0.057	-0.030	47.151	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	322	LYS	1	0.821	0.890	51.854	0.267	0.267	0.000	0.000	0.000	0.000
308	A	323	HIS	0	0.002	0.015	54.904	0.004	0.004	0.000	0.000	0.000	0.000
309	A	324	PHE	0	-0.020	-0.015	53.318	0.005	0.005	0.000	0.000	0.000	0.000
310	A	325	ALA	0	-0.076	-0.020	54.448	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	326	ALA	-1	-0.883	-0.925	56.048	-0.227	-0.227	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:HIS)