FMO DATABASE

FMODB ID: VNYQ1

Calculation Name: 4FZI-B-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FZI

Chain ID: B

ChEMBL ID:

UniProt ID: Q4DJ07

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4168329.61565
FMO2-HF: Nuclear repulsion	4057897.094985
FMO2-HF: Total energy	-110432.520665
FMO2-MP2: Total energy	-110759.456371

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-39.54	-28.347	38.506	-17.833	-31.864	-0.093

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.903

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	7	CYS	0	-0.026	0.005	2.763	-2.882	-0.779	0.861	-0.962	-2.002	-0.006
13	A	17	PRO	0	0.010	-0.015	2.720	-3.445	-2.078	2.135	-0.897	-2.604	0.006
14	A	18	GLN	0	-0.064	-0.042	3.144	-3.140	-1.534	0.259	-0.568	-1.297	-0.006
15	A	19	LEU	0	0.028	0.028	1.814	5.081	6.230	3.066	-1.693	-2.521	-0.004
16	A	20	GLY	0	0.026	0.008	1.702	-26.435	-29.930	12.788	-5.578	-3.715	-0.065
17	A	21	LEU	0	-0.029	-0.002	4.009	2.193	2.377	-0.001	-0.056	-0.128	0.000
39	A	43	GLY	0	0.010	0.016	4.853	-1.946	-1.863	-0.001	-0.028	-0.053	0.000
40	A	44	TYR	0	-0.092	-0.067	2.496	-15.358	-11.526	1.735	-2.215	-3.352	-0.017
41	A	45	ARG	1	0.865	0.922	1.915	30.947	28.553	9.246	-2.563	-4.289	0.018
42	A	46	HIS	0	0.011	0.014	2.744	0.024	1.143	0.211	-0.170	-1.160	0.000
43	A	47	ILE	0	0.009	0.025	4.298	-0.481	-0.356	-0.001	-0.011	-0.113	0.000
241	A	245	PHE	0	0.061	0.034	2.441	-4.729	-2.980	2.896	-0.865	-3.779	0.002
244	A	248	TRP	0	-0.020	-0.022	2.662	-11.565	-7.800	5.312	-2.227	-6.851	-0.021
4	A	8	VAL	0	0.042	0.041	5.591	2.497	2.497	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.035	-0.015	8.829	-1.856	-1.856	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.019	0.023	11.675	1.126	1.126	0.000	0.000	0.000	0.000
7	A	11	HIS	0	-0.037	-0.026	14.257	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	12	ASN	0	0.017	-0.003	16.409	-0.247	-0.247	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.009	-0.011	16.024	0.041	0.041	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.026	0.007	12.359	-1.583	-1.583	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.861	0.912	6.849	34.295	34.295	0.000	0.000	0.000	0.000
12	A	16	MET	0	0.024	0.030	7.013	0.414	0.414	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.020	0.016	7.226	0.536	0.536	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.006	-0.018	10.336	0.521	0.521	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.023	0.009	13.203	0.929	0.929	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.728	0.825	15.946	12.684	12.684	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.015	0.035	16.094	0.311	0.311	0.000	0.000	0.000	0.000
23	A	27	GLN	0	0.001	-0.001	18.125	0.374	0.374	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.785	-0.889	19.750	-12.734	-12.734	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.029	-0.001	20.895	0.388	0.388	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.026	-0.002	19.682	-0.558	-0.558	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.837	-0.900	18.443	-13.215	-13.215	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.017	-0.028	14.765	-0.876	-0.876	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.009	0.013	14.807	-0.956	-0.956	0.000	0.000	0.000	0.000
30	A	34	ASN	0	0.012	0.010	15.128	-0.934	-0.934	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.008	0.003	13.248	-0.850	-0.850	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.014	-0.002	10.181	-1.441	-1.441	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.850	0.921	10.160	14.074	14.074	0.000	0.000	0.000	0.000
34	A	38	TRP	0	-0.037	-0.034	11.031	-0.766	-0.766	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.008	0.006	7.217	-1.061	-1.061	0.000	0.000	0.000	0.000
36	A	40	ILE	0	-0.026	-0.009	6.490	-2.832	-2.832	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.867	-0.947	7.361	-19.861	-19.861	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.062	-0.027	8.159	-0.683	-0.683	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.798	-0.887	7.459	-17.873	-17.873	0.000	0.000	0.000	0.000
45	A	49	THR	0	0.030	0.008	10.070	0.794	0.794	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.005	-0.007	13.776	-0.192	-0.192	0.000	0.000	0.000	0.000
47	A	51	TYR	0	0.059	0.060	17.267	0.317	0.317	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.030	-0.017	20.444	0.220	0.220	0.000	0.000	0.000	0.000
49	A	53	TYR	0	-0.044	-0.024	14.592	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.026	-0.004	19.831	0.179	0.179	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.014	-0.007	16.420	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.742	-0.842	16.917	-13.837	-13.837	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.883	0.946	17.657	11.261	11.261	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.043	0.015	18.227	-0.191	-0.191	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.021	-0.016	12.237	-0.611	-0.611	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.030	0.016	14.217	-0.732	-0.732	0.000	0.000	0.000	0.000
57	A	61	GLN	0	-0.063	-0.037	16.539	-0.214	-0.214	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.064	0.032	14.241	-0.112	-0.112	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.006	-0.010	10.830	-0.793	-0.793	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.851	0.937	13.127	13.658	13.658	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.878	-0.935	16.094	-14.143	-14.143	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.066	-0.046	11.094	-0.405	-0.405	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.012	0.002	12.903	-0.587	-0.587	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.053	-0.016	8.018	-0.334	-0.334	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.015	0.011	11.063	0.995	0.995	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.826	0.886	10.941	18.387	18.387	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.831	-0.904	11.659	-19.575	-19.575	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.943	-0.970	7.437	-31.178	-31.178	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.058	-0.029	6.664	-4.019	-4.019	0.000	0.000	0.000	0.000
70	A	74	TRP	0	-0.022	-0.020	6.063	1.423	1.423	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.013	-0.008	7.563	-0.341	-0.341	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.015	-0.013	9.315	0.437	0.437	0.000	0.000	0.000	0.000
73	A	77	THR	0	0.019	-0.017	11.658	0.301	0.301	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.778	0.861	13.566	16.418	16.418	0.000	0.000	0.000	0.000
75	A	79	VAL	0	-0.001	0.018	18.181	0.362	0.362	0.000	0.000	0.000	0.000
76	A	80	TRP	0	0.063	0.006	21.992	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.001	-0.020	24.011	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.062	0.049	27.103	0.123	0.123	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.894	-0.925	26.512	-9.416	-9.416	0.000	0.000	0.000	0.000
80	A	84	GLN	0	0.007	0.006	25.412	0.105	0.105	0.000	0.000	0.000	0.000
81	A	85	GLY	0	-0.013	-0.010	28.575	0.356	0.356	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.012	-0.015	29.764	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.843	-0.943	29.462	-9.106	-9.106	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.804	0.898	30.481	8.822	8.822	0.000	0.000	0.000	0.000
85	A	89	THR	0	-0.006	-0.024	24.523	-0.285	-0.285	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.003	0.007	25.434	-0.459	-0.459	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.008	0.002	26.600	-0.215	-0.215	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.038	-0.024	24.602	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	93	PHE	0	0.012	0.008	18.999	-0.357	-0.357	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.775	-0.876	22.343	-11.522	-11.522	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.842	0.923	24.311	10.079	10.079	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.008	-0.042	19.462	0.070	0.070	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.739	0.866	19.744	11.177	11.177	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.842	-0.906	20.698	-10.761	-10.761	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.053	-0.018	21.217	0.169	0.169	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.012	-0.004	14.865	-0.262	-0.262	0.000	0.000	0.000	0.000
97	A	101	GLY	0	-0.019	0.001	18.161	-0.270	-0.270	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.053	-0.030	14.450	-0.530	-0.530	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.835	-0.931	18.636	-11.849	-11.849	0.000	0.000	0.000	0.000
100	A	104	TYR	0	-0.090	-0.062	13.820	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.007	0.015	14.319	-0.582	-0.582	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.764	-0.848	10.853	-21.712	-21.712	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.025	-0.018	11.350	0.262	0.262	0.000	0.000	0.000	0.000
104	A	108	TYR	0	0.047	0.028	13.694	0.163	0.163	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.028	-0.017	13.704	0.045	0.045	0.000	0.000	0.000	0.000
106	A	110	ILE	0	0.008	0.005	17.937	0.434	0.434	0.000	0.000	0.000	0.000
107	A	111	HIS	0	-0.016	-0.008	18.437	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	112	TRP	0	0.078	0.033	20.688	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	113	PRO	0	-0.019	0.011	23.621	0.193	0.193	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.064	0.030	26.202	0.290	0.290	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.936	0.951	29.349	7.916	7.916	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.959	0.969	32.404	7.665	7.665	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.928	0.966	30.629	8.572	8.572	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.053	0.058	26.504	-0.134	-0.134	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.027	0.002	27.324	-0.324	-0.324	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.859	-0.921	29.470	-8.948	-8.948	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.012	-0.017	24.817	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	122	TRP	0	-0.034	-0.013	20.589	-0.341	-0.341	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.796	0.887	25.863	9.603	9.603	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.036	0.028	26.821	0.014	0.014	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.009	0.004	20.486	-0.209	-0.209	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.732	-0.860	23.161	-11.007	-11.007	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.841	0.933	25.287	9.780	9.780	0.000	0.000	0.000	0.000
124	A	128	LEU	0	0.072	0.033	22.169	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	129	TYR	0	-0.028	-0.004	19.088	-0.574	-0.574	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.891	-0.925	22.304	-10.355	-10.355	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.908	-0.970	25.418	-10.513	-10.513	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.873	0.937	21.895	12.581	12.581	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.930	0.975	20.949	10.602	10.602	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.020	-0.011	17.358	-0.454	-0.454	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.890	0.939	10.755	23.184	23.184	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.005	-0.016	13.935	-0.108	-0.108	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.004	-0.007	16.047	0.232	0.232	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.024	-0.010	17.088	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.046	-0.017	17.965	0.617	0.617	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.010	-0.011	17.156	-0.880	-0.880	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.024	0.004	18.634	0.412	0.412	0.000	0.000	0.000	0.000
138	A	142	PHE	0	0.022	0.001	20.930	0.666	0.666	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.782	-0.883	22.324	-11.672	-11.672	0.000	0.000	0.000	0.000
140	A	144	PRO	0	0.019	-0.006	24.501	0.112	0.112	0.000	0.000	0.000	0.000
141	A	145	HIS	1	0.837	0.910	26.009	9.695	9.695	0.000	0.000	0.000	0.000
142	A	146	HIS	0	0.031	0.022	25.959	0.005	0.005	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.002	0.005	21.549	0.073	0.073	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.014	-0.021	25.773	0.096	0.096	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.865	-0.909	29.074	-8.490	-8.490	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.001	0.000	24.591	0.161	0.161	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.028	-0.037	23.787	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.824	0.906	28.684	8.929	8.929	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.016	0.025	30.924	0.329	0.329	0.000	0.000	0.000	0.000
150	A	154	CYS	0	-0.115	-0.034	26.342	0.037	0.037	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.897	0.938	28.375	10.342	10.342	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.016	-0.003	22.175	-0.193	-0.193	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.933	0.952	23.427	11.012	11.012	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.013	0.002	19.968	-0.465	-0.465	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.013	0.039	15.729	-0.305	-0.305	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.016	0.010	12.492	-0.838	-0.838	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.007	-0.016	15.206	1.045	1.045	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.015	-0.029	11.971	0.047	0.047	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.023	0.002	15.205	1.005	1.005	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.731	-0.826	16.162	-13.103	-13.103	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.008	-0.017	15.206	0.334	0.334	0.000	0.000	0.000	0.000
162	A	166	HIS	0	0.005	-0.012	15.952	-1.022	-1.022	0.000	0.000	0.000	0.000
163	A	167	PRO	0	-0.003	-0.010	17.097	0.493	0.493	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.068	0.049	20.013	0.342	0.342	0.000	0.000	0.000	0.000
165	A	169	PHE	0	-0.012	0.011	21.006	0.484	0.484	0.000	0.000	0.000	0.000
166	A	170	GLN	0	0.008	-0.010	19.678	-0.774	-0.774	0.000	0.000	0.000	0.000
167	A	171	GLN	0	0.025	0.005	18.959	-0.142	-0.142	0.000	0.000	0.000	0.000
168	A	172	ARG	1	0.845	0.931	21.080	11.952	11.952	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.059	0.018	22.715	-0.235	-0.235	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.031	0.019	20.024	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	175	ARG	1	0.900	0.953	16.433	14.920	14.920	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.788	-0.875	19.568	-13.412	-13.412	0.000	0.000	0.000	0.000
173	A	177	PHE	0	0.022	0.006	22.480	0.031	0.031	0.000	0.000	0.000	0.000
174	A	178	CYS	0	-0.052	-0.018	18.113	0.198	0.198	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.856	0.919	18.816	13.287	13.287	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.028	-0.014	19.711	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	181	HIS	1	0.784	0.879	21.848	12.301	12.301	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.006	0.010	17.747	-0.555	-0.555	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.012	-0.004	16.917	-0.230	-0.230	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.025	0.013	11.658	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.015	-0.002	13.793	0.527	0.527	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.022	-0.018	9.579	-1.961	-1.961	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.027	0.020	11.158	1.428	1.428	0.000	0.000	0.000	0.000
184	A	188	TRP	0	-0.014	-0.029	11.783	-1.101	-1.101	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.008	-0.014	14.089	0.558	0.558	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.038	0.035	11.085	0.955	0.955	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.046	-0.020	13.719	-0.159	-0.159	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.030	0.021	16.573	0.713	0.713	0.000	0.000	0.000	0.000
189	A	193	SER	-1	-0.728	-0.844	17.750	-14.372	-14.372	0.000	0.000	0.000	0.000
190	A	194	GLY	0	-0.002	0.002	20.142	0.385	0.385	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.891	-0.939	23.692	-10.422	-10.422	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.781	-0.887	23.398	-12.111	-12.111	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.030	-0.019	24.927	-0.228	-0.228	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.019	0.037	26.347	0.131	0.131	0.000	0.000	0.000	0.000
195	A	199	ILE	0	-0.004	-0.012	19.577	-0.231	-0.231	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.023	-0.009	18.641	-0.279	-0.279	0.000	0.000	0.000	0.000
197	A	201	LYS	1	0.774	0.856	21.711	11.600	11.600	0.000	0.000	0.000	0.000
198	A	202	ASN	0	0.068	0.053	23.343	0.312	0.312	0.000	0.000	0.000	0.000
199	A	203	HIS	0	0.058	0.014	24.576	-0.496	-0.496	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.012	0.004	23.172	-0.100	-0.100	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.013	0.001	18.460	-0.445	-0.445	0.000	0.000	0.000	0.000
202	A	206	GLY	0	0.017	0.011	20.890	-0.483	-0.483	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.831	-0.895	22.950	-11.596	-11.596	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.005	-0.002	18.091	-0.291	-0.291	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.027	-0.020	18.160	-0.598	-0.598	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.885	0.923	19.232	10.895	10.895	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.871	0.934	21.257	13.267	13.267	0.000	0.000	0.000	0.000
208	A	212	HIS	1	0.779	0.865	15.980	16.529	16.529	0.000	0.000	0.000	0.000
209	A	213	ASN	0	-0.048	-0.009	16.958	-0.394	-0.394	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.786	0.882	11.310	21.657	21.657	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.008	-0.037	15.914	0.794	0.794	0.000	0.000	0.000	0.000
212	A	216	PRO	0	0.049	0.001	16.419	-0.787	-0.787	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.016	0.009	14.596	-0.329	-0.329	0.000	0.000	0.000	0.000
214	A	218	GLN	0	0.008	-0.012	11.877	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	219	VAL	0	-0.017	0.006	12.080	-1.349	-1.349	0.000	0.000	0.000	0.000
216	A	220	VAL	0	0.030	0.014	13.924	-0.384	-0.384	0.000	0.000	0.000	0.000
217	A	221	ILE	0	0.024	0.026	8.127	-0.645	-0.645	0.000	0.000	0.000	0.000
218	A	222	ARG	1	0.849	0.919	7.200	26.859	26.859	0.000	0.000	0.000	0.000
219	A	223	TRP	0	0.000	-0.021	10.581	-0.748	-0.748	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.802	-0.898	9.974	-20.853	-20.853	0.000	0.000	0.000	0.000
221	A	225	ILE	0	-0.065	-0.033	4.928	-0.537	-0.537	0.000	0.000	0.000	0.000
222	A	226	GLN	0	0.009	0.002	8.323	-0.955	-0.955	0.000	0.000	0.000	0.000
223	A	227	HIS	1	0.788	0.885	11.497	18.635	18.635	0.000	0.000	0.000	0.000
224	A	228	GLY	0	-0.029	-0.003	10.200	1.010	1.010	0.000	0.000	0.000	0.000
225	A	229	ILE	0	-0.042	-0.007	10.529	0.242	0.242	0.000	0.000	0.000	0.000
226	A	230	VAL	0	-0.017	-0.005	5.980	-2.627	-2.627	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.039	-0.043	6.555	2.661	2.661	0.000	0.000	0.000	0.000
228	A	232	ILE	0	0.005	0.002	6.600	-3.314	-3.314	0.000	0.000	0.000	0.000
229	A	233	PRO	0	-0.021	0.001	7.498	2.369	2.369	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.827	0.904	9.643	14.317	14.317	0.000	0.000	0.000	0.000
231	A	235	SER	0	-0.034	-0.027	12.357	1.018	1.018	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.021	0.012	13.455	-0.755	-0.755	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.012	0.014	16.107	-0.330	-0.330	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.981	0.995	14.347	16.248	16.248	0.000	0.000	0.000	0.000
235	A	239	GLY	0	0.030	0.023	14.276	-0.995	-0.995	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.848	0.899	14.117	15.489	15.489	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.002	0.016	9.596	-1.064	-1.064	0.000	0.000	0.000	0.000
238	A	242	GLN	0	0.041	0.016	9.988	-1.733	-1.733	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.825	-0.851	11.152	-18.403	-18.403	0.000	0.000	0.000	0.000
240	A	244	ASN	0	0.043	0.000	9.322	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.031	0.000	6.747	-4.127	-4.127	0.000	0.000	0.000	0.000
243	A	247	VAL	0	0.026	0.010	5.953	2.594	2.594	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.815	-0.879	6.028	-24.817	-24.817	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.014	-0.007	9.639	2.441	2.441	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.827	0.917	10.595	16.455	16.455	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.006	0.007	12.981	1.219	1.219	0.000	0.000	0.000	0.000
249	A	253	THR	0	-0.011	-0.034	15.432	-0.240	-0.240	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.850	-0.940	18.152	-16.140	-16.140	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.828	-0.868	20.392	-11.369	-11.369	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.720	-0.830	18.579	-15.164	-15.164	0.000	0.000	0.000	0.000
253	A	257	MET	0	-0.046	-0.012	14.636	-0.451	-0.451	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.888	0.912	18.837	12.235	12.235	0.000	0.000	0.000	0.000
255	A	259	GLN	0	-0.023	-0.014	22.397	0.050	0.050	0.000	0.000	0.000	0.000
256	A	260	ILE	0	0.016	0.007	17.447	0.234	0.234	0.000	0.000	0.000	0.000
257	A	261	ASP	-1	-0.793	-0.874	19.246	-14.964	-14.964	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.880	-0.958	21.598	-11.663	-11.663	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.058	-0.019	21.853	0.422	0.422	0.000	0.000	0.000	0.000
260	A	264	ASN	0	-0.064	-0.044	23.956	-0.226	-0.226	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.837	-0.916	25.052	-9.953	-9.953	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.935	-0.949	25.467	-10.811	-10.811	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.847	0.928	26.120	10.624	10.624	0.000	0.000	0.000	0.000
264	A	268	ARG	1	0.789	0.911	23.475	10.737	10.737	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.025	-0.018	22.929	0.328	0.328	0.000	0.000	0.000	0.000
266	A	270	GLY	0	-0.041	-0.019	22.764	0.160	0.160	0.000	0.000	0.000	0.000
267	A	271	ALA	0	-0.014	-0.010	23.725	0.334	0.334	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.759	-0.889	24.796	-10.269	-10.269	0.000	0.000	0.000	0.000
269	A	273	PRO	0	-0.012	-0.018	24.101	0.272	0.272	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.836	-0.900	26.715	-9.445	-9.445	0.000	0.000	0.000	0.000
271	A	275	ASN	0	-0.123	-0.072	30.037	0.284	0.284	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.011	0.009	24.781	0.205	0.205	0.000	0.000	0.000	0.000
273	A	277	PHE	0	-0.015	-0.009	26.998	-0.238	-0.238	0.000	0.000	0.000	0.000
274	A	278	PRO	0	-0.013	0.009	27.508	0.274	0.274	0.000	0.000	0.000	0.000
275	A	279	GLY	0	0.000	-0.007	28.865	-0.271	-0.271	0.000	0.000	0.000	0.000
276	A	280	GLY	-1	-0.851	-0.912	30.893	-8.481	-8.481	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)