FMO DATABASE

FMODB ID: VN631

Calculation Name: 4XWI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZM5

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3133465.964275
FMO2-HF: Nuclear repulsion	3038492.052969
FMO2-HF: Total energy	-94973.911306
FMO2-MP2: Total energy	-95255.641454

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-101.629	-97.294	9.826	-5.549	-8.611	-0.05

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.908

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	5	PHE	0	0.019	0.007	1.956	-15.836	-14.880	7.507	-3.849	-4.614	-0.043
4	A	6	THR	0	-0.003	0.010	4.641	3.731	3.809	-0.001	-0.030	-0.046	0.000
92	A	94	ALA	0	-0.024	0.003	4.516	-4.654	-4.548	-0.001	-0.003	-0.103	0.000
93	A	95	ILE	0	-0.016	-0.011	2.506	0.786	1.781	1.386	-0.569	-1.813	0.000
94	A	96	VAL	0	0.015	0.010	4.878	-0.785	-0.777	-0.001	-0.001	-0.006	0.000
113	A	115	ALA	0	0.030	0.017	3.723	-0.727	-0.509	0.004	-0.037	-0.184	0.000
114	A	116	ALA	0	-0.036	-0.021	3.308	-6.971	-5.878	0.038	-0.572	-0.559	-0.005
115	A	117	ASN	0	-0.010	-0.012	4.960	0.749	0.829	-0.001	-0.003	-0.076	0.000
117	A	119	ALA	0	-0.036	-0.013	2.251	0.626	1.294	0.896	-0.452	-1.112	-0.002
118	A	120	ALA	0	-0.035	-0.015	4.369	3.004	3.137	-0.001	-0.033	-0.098	0.000
5	A	7	VAL	0	-0.008	-0.002	8.320	0.360	0.360	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.008	0.002	10.726	1.208	1.208	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.006	0.000	13.973	0.026	0.026	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.008	0.003	16.770	0.919	0.919	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.021	0.012	19.967	0.277	0.277	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.942	0.984	23.121	11.627	11.627	0.000	0.000	0.000	0.000
11	A	13	TYR	0	0.020	0.006	26.299	0.127	0.127	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.029	-0.018	29.742	0.264	0.264	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.033	0.010	30.519	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.020	-0.012	32.497	0.119	0.119	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.920	0.969	31.995	9.650	9.650	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.008	0.013	30.905	0.056	0.056	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.026	0.007	32.803	-0.253	-0.253	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.056	0.029	31.981	0.038	0.038	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.796	0.907	26.738	11.185	11.185	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.004	-0.004	25.083	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.002	-0.014	27.113	-0.262	-0.262	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.032	-0.008	29.873	0.332	0.332	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.821	-0.909	30.031	-10.270	-10.270	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.005	0.002	26.937	0.137	0.137	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.065	0.044	29.784	-0.353	-0.353	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.007	-0.007	31.609	-0.145	-0.145	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.004	-0.011	26.196	-0.578	-0.578	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.000	0.030	27.256	0.037	0.037	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.000	0.021	24.791	-0.518	-0.518	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.023	0.000	21.133	-0.603	-0.603	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.011	0.008	21.877	-0.412	-0.412	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.815	0.909	22.285	11.199	11.199	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.032	0.018	18.177	-0.685	-0.685	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.026	0.012	17.655	-1.083	-1.083	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.013	-0.008	17.472	-1.340	-1.340	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.010	0.006	17.116	-0.261	-0.261	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.035	0.013	13.700	-1.302	-1.302	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.850	0.930	12.900	15.149	15.149	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.842	0.929	14.012	16.589	16.589	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.029	-0.006	9.361	-0.882	-0.882	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.042	-0.038	5.251	0.579	0.579	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.033	-0.012	6.254	-5.980	-5.980	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.031	-0.024	6.396	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.829	0.881	8.515	23.788	23.788	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.008	0.001	10.669	-1.308	-1.308	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.022	0.005	13.434	1.273	1.273	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.011	-0.017	15.920	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.027	0.011	18.118	0.334	0.334	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.003	-0.009	20.055	0.373	0.373	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.833	-0.909	23.857	-11.175	-11.175	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.785	-0.863	27.014	-9.216	-9.216	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.823	-0.927	28.476	-10.573	-10.573	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.794	0.863	30.199	9.022	9.022	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.010	-0.004	25.172	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.003	0.024	24.456	-0.454	-0.454	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.028	0.010	26.548	-0.285	-0.285	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.019	-0.010	28.210	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.044	-0.034	22.927	-0.268	-0.268	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.009	0.003	24.136	0.066	0.066	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.003	0.009	25.723	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	63	PHE	0	-0.050	-0.022	21.993	0.168	0.168	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.003	-0.004	23.866	-0.416	-0.416	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.045	-0.025	20.183	-0.809	-0.809	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.797	-0.854	16.000	-18.138	-18.138	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.003	-0.004	19.022	-0.457	-0.457	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.017	-0.016	18.011	0.474	0.474	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.020	0.034	22.065	-0.166	-0.166	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.039	-0.032	20.757	-0.298	-0.298	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.962	0.984	23.371	12.046	12.046	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.033	0.012	25.625	-0.338	-0.338	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.912	-0.980	28.024	-10.617	-10.617	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.039	-0.021	22.412	0.157	0.157	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.051	-0.037	25.058	0.122	0.122	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.067	-0.060	22.016	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.010	0.003	19.856	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.030	-0.051	15.853	-1.005	-1.005	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.777	-0.856	17.749	-12.994	-12.994	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.828	0.914	19.848	12.563	12.563	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.023	-0.010	12.505	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.848	-0.899	15.007	-15.570	-15.570	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.746	-0.840	16.436	-13.037	-13.037	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.026	-0.020	14.460	0.056	0.056	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.011	0.001	11.959	-0.493	-0.493	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.019	-0.037	13.427	-0.702	-0.702	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.746	0.846	16.153	13.723	13.723	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.066	-0.026	12.956	0.206	0.206	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.020	0.006	14.055	-0.618	-0.618	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.059	-0.026	8.798	-1.012	-1.012	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.042	0.027	8.591	1.278	1.278	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.016	-0.009	9.033	-1.853	-1.853	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.891	-0.946	6.662	-27.914	-27.914	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.013	-0.020	6.822	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.025	-0.004	9.585	1.108	1.108	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.029	0.001	12.587	-0.129	-0.129	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.058	0.023	15.260	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.023	0.002	18.972	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.882	-0.952	21.394	-12.410	-12.410	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.839	-0.927	19.527	-13.715	-13.715	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.037	-0.034	20.387	-0.702	-0.702	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.013	-0.010	21.950	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.004	0.014	14.740	-0.188	-0.188	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.056	0.034	16.287	-0.435	-0.435	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.018	0.002	13.240	-0.919	-0.919	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.053	0.027	11.099	-2.209	-2.209	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.030	-0.016	11.027	-1.326	-1.326	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.007	0.005	9.038	-0.794	-0.794	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.790	-0.902	6.522	-38.237	-38.237	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.073	-0.035	6.385	-3.230	-3.230	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.008	0.018	8.215	-0.708	-0.708	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.011	-0.001	5.273	1.565	1.565	0.000	0.000	0.000	0.000
119	A	121	HIS	1	0.841	0.927	7.764	24.111	24.111	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.032	0.017	9.106	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.801	-0.889	10.553	-19.689	-19.689	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.036	-0.006	11.296	1.227	1.227	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.006	0.001	10.817	-1.569	-1.569	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.023	-0.012	10.916	-1.199	-1.199	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.008	0.007	8.655	0.690	0.690	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.037	-0.048	10.657	0.079	0.079	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.023	0.010	12.458	-0.382	-0.382	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.005	0.002	15.474	0.854	0.854	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.773	-0.863	19.071	-13.754	-13.754	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.004	-0.021	21.866	0.367	0.367	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.060	-0.017	25.212	0.085	0.085	0.000	0.000	0.000	0.000
132	A	134	HIS	0	0.052	0.017	27.136	0.378	0.378	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.891	-0.938	31.264	-8.527	-8.527	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.035	0.009	33.031	-0.242	-0.242	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.025	0.004	35.400	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.004	-0.003	30.699	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.023	0.000	30.504	-0.169	-0.169	0.000	0.000	0.000	0.000
138	A	140	PHE	0	0.002	-0.015	32.176	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	141	ASN	0	0.036	0.038	32.715	0.154	0.154	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.020	0.003	31.835	-0.321	-0.321	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.031	-0.023	30.363	-0.346	-0.346	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.041	0.001	27.803	-0.473	-0.473	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.001	0.005	23.657	0.167	0.167	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.805	0.911	24.642	9.550	9.550	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.033	-0.025	19.938	-0.229	-0.229	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.005	0.017	23.270	0.240	0.240	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.003	-0.011	18.685	-0.229	-0.229	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.816	-0.908	19.553	-13.673	-13.673	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.005	-0.013	20.780	-0.281	-0.281	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.896	-0.933	16.783	-15.116	-15.116	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.000	-0.002	15.791	-1.281	-1.281	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.058	-0.036	14.504	-0.739	-0.739	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.032	-0.018	17.325	0.835	0.835	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.055	-0.019	19.522	0.219	0.219	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.009	-0.023	23.223	0.166	0.166	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.004	-0.007	17.649	-0.264	-0.264	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.029	-0.043	23.869	0.375	0.375	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.836	0.894	27.421	10.405	10.405	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.008	0.014	29.961	0.268	0.268	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.023	-0.017	30.775	-0.294	-0.294	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.008	0.022	26.882	0.198	0.198	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.062	0.021	28.128	-0.254	-0.254	0.000	0.000	0.000	0.000
163	A	165	TRP	0	0.028	0.013	30.793	0.132	0.132	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.049	0.034	34.628	0.087	0.087	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.943	0.959	36.286	7.405	7.405	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.879	-0.947	39.518	-7.232	-7.232	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.059	-0.018	38.620	0.152	0.152	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.082	0.027	35.091	0.129	0.129	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.060	-0.018	40.939	0.121	0.121	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.858	0.939	41.914	7.378	7.378	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.784	-0.912	42.795	-7.133	-7.133	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.819	0.893	40.594	7.168	7.168	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.902	-0.929	40.397	-7.218	-7.218	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.021	-0.005	39.007	-0.125	-0.125	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.057	-0.021	31.690	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.064	-0.044	34.680	0.147	0.147	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.827	-0.916	34.428	-9.073	-9.073	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.036	-0.011	32.584	0.046	0.046	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.051	-0.019	30.536	-0.284	-0.284	0.000	0.000	0.000	0.000
180	A	182	PRO	0	-0.007	0.009	25.615	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	183	TYR	0	0.007	-0.030	26.193	-0.280	-0.280	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.786	0.855	21.824	12.627	12.627	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.868	0.919	22.937	12.970	12.970	0.000	0.000	0.000	0.000
184	A	186	HIS	1	0.815	0.906	17.187	14.981	14.981	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.001	0.000	17.662	0.441	0.441	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.018	-0.015	17.516	-0.565	-0.565	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.026	0.024	12.352	-0.234	-0.234	0.000	0.000	0.000	0.000
188	A	190	TYR	0	0.044	0.037	12.425	0.420	0.420	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.009	0.017	6.992	-0.967	-0.967	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.004	-0.030	8.907	1.586	1.586	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.850	0.917	6.683	25.284	25.284	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.022	0.003	8.287	2.424	2.424	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.010	-0.011	10.304	1.642	1.642	0.000	0.000	0.000	0.000
194	A	196	PHE	0	0.012	0.010	12.359	1.241	1.241	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.031	-0.012	11.838	0.919	0.919	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.033	0.020	15.326	0.931	0.931	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.909	-0.954	16.736	-14.489	-14.489	0.000	0.000	0.000	0.000
198	A	200	PHE	0	-0.057	-0.031	17.900	0.712	0.712	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.015	0.011	19.625	0.702	0.702	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.039	-0.013	21.358	0.633	0.633	0.000	0.000	0.000	0.000
201	A	203	TRP	0	-0.053	-0.041	19.215	0.420	0.420	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.028	0.032	24.505	0.453	0.453	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.027	-0.022	25.689	-0.171	-0.171	0.000	0.000	0.000	0.000
204	A	206	CYS	0	-0.083	-0.016	26.056	0.302	0.302	0.000	0.000	0.000	0.000
205	A	207	TRP	0	0.011	-0.015	28.541	0.031	0.031	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.029	0.021	26.742	0.109	0.109	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.727	-0.843	24.795	-11.748	-11.748	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.005	-0.016	27.289	-0.221	-0.221	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.049	-0.009	30.584	0.191	0.191	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.753	-0.850	28.078	-9.969	-9.969	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.023	0.005	28.872	-0.201	-0.201	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.028	-0.011	23.972	-0.304	-0.304	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.726	-0.844	20.262	-14.265	-14.265	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.039	0.015	18.523	-0.100	-0.100	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.031	-0.022	20.155	-0.233	-0.233	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.794	0.878	21.446	12.629	12.629	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.007	-0.007	18.012	0.121	0.121	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.015	0.000	19.266	0.239	0.239	0.000	0.000	0.000	0.000
219	A	221	TRP	0	0.022	0.010	21.950	0.435	0.435	0.000	0.000	0.000	0.000
220	A	222	HIS	1	0.861	0.941	22.107	12.174	12.174	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.010	0.016	22.473	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.026	-0.003	16.233	-0.394	-0.394	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.910	0.957	15.873	14.325	14.325	0.000	0.000	0.000	0.000
224	A	226	ILE	0	0.004	0.001	14.199	-0.910	-0.910	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.000	-0.004	11.314	-0.400	-0.400	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.015	-0.018	13.402	-0.461	-0.461	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.012	-0.002	13.642	0.043	0.043	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.762	-0.842	15.426	-14.160	-14.160	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.006	-0.003	15.791	-1.153	-1.153	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.871	0.939	9.195	26.742	26.742	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.903	-0.959	15.899	-17.411	-17.411	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.005	-0.009	18.575	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	235	MET	0	0.010	0.021	19.089	-0.644	-0.644	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.009	-0.003	20.855	0.698	0.698	0.000	0.000	0.000	0.000
235	A	237	PRO	0	-0.012	-0.010	23.168	-0.370	-0.370	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.090	0.072	24.205	0.185	0.185	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.048	-0.030	24.867	0.535	0.535	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.871	-0.964	27.653	-10.779	-10.779	0.000	0.000	0.000	0.000
239	A	241	THR	0	-0.086	-0.051	30.218	0.345	0.345	0.000	0.000	0.000	0.000
240	A	242	PRO	0	0.047	0.006	33.110	-0.257	-0.257	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.844	-0.929	35.308	-8.493	-8.493	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.778	-0.853	30.095	-10.223	-10.223	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.014	-0.003	30.060	-0.302	-0.302	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.809	-0.866	32.085	-8.806	-8.806	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.768	0.857	27.504	10.818	10.818	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.003	-0.018	26.738	-0.187	-0.187	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.778	0.868	29.502	9.147	9.147	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.738	0.818	31.941	8.798	8.798	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.047	-0.015	26.750	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.072	-0.039	25.159	-0.346	-0.346	0.000	0.000	0.000	0.000
251	A	253	GLY	0	-0.026	-0.001	29.157	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	254	GLY	-1	-0.814	-0.870	32.741	-8.872	-8.872	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)