FMO DATABASE

FMODB ID: 46Q2N

Calculation Name: 3V2G-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V2G

Chain ID: A

ChEMBL ID:

UniProt ID: Q92WA6

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	-2868584.557547
FMO2-HF: Nuclear repulsion	2778484.445635
FMO2-HF: Total energy	-90100.111912
FMO2-MP2: Total energy	-90365.72682

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:20:PHE)

Summations of interaction energy for fragment #1(A:20:PHE)

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.
-50.268	-45.247	0.179	-1.61	-3.589	-0.003

Interaction energy analysis for fragmet #1(A:20:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.901 / q_NPA : 0.938

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	22	SER	0	0.019	0.026	3.705	5.072	6.833	-0.002	-0.689	-1.069	-0.001
4	A	23	MET	0	0.017	-0.004	3.090	4.769	6.517	0.102	-0.526	-1.325	-0.003
5	A	24	MET	0	0.013	0.007	3.413	2.981	4.344	0.080	-0.388	-1.055	0.001
6	A	25	THR	0	0.008	-0.010	5.231	5.841	5.990	-0.001	-0.007	-0.140	0.000
7	A	26	SER	0	-0.048	-0.026	7.653	3.941	3.941	0.000	0.000	0.000	0.000
8	A	27	ILE	0	0.008	0.007	7.574	1.787	1.787	0.000	0.000	0.000	0.000
9	A	28	SER	0	-0.047	-0.002	9.698	2.617	2.617	0.000	0.000	0.000	0.000
10	A	29	LEU	0	0.028	0.011	11.124	0.734	0.734	0.000	0.000	0.000	0.000
11	A	30	ALA	0	-0.013	-0.008	13.477	1.214	1.214	0.000	0.000	0.000	0.000
12	A	31	GLY	0	-0.045	-0.018	15.265	0.040	0.040	0.000	0.000	0.000	0.000
13	A	32	LYS	1	0.891	0.972	17.911	17.076	17.076	0.000	0.000	0.000	0.000
14	A	33	THR	0	0.035	0.020	20.108	0.094	0.094	0.000	0.000	0.000	0.000
15	A	34	ALA	0	-0.017	-0.016	21.438	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	35	PHE	0	0.006	-0.001	23.526	0.377	0.377	0.000	0.000	0.000	0.000
17	A	36	VAL	0	0.006	-0.002	23.522	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	37	THR	0	0.040	0.008	26.742	0.237	0.237	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.045	0.014	29.492	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	39	GLY	0	-0.006	-0.006	27.074	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	40	SER	0	0.014	0.002	27.144	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.781	0.855	28.429	9.460	9.460	0.000	0.000	0.000	0.000
23	A	42	GLY	0	0.047	0.032	27.894	-0.166	-0.166	0.000	0.000	0.000	0.000
24	A	43	ILE	0	0.077	0.032	24.524	-0.367	-0.367	0.000	0.000	0.000	0.000
25	A	44	GLY	0	0.063	0.039	24.055	-0.471	-0.471	0.000	0.000	0.000	0.000
26	A	45	ALA	0	-0.012	-0.005	24.397	-0.364	-0.364	0.000	0.000	0.000	0.000
27	A	46	ALA	0	-0.005	0.004	21.172	-0.406	-0.406	0.000	0.000	0.000	0.000
28	A	47	ILE	0	-0.002	-0.009	19.853	-0.729	-0.729	0.000	0.000	0.000	0.000
29	A	48	ALA	0	-0.016	-0.006	19.770	-0.595	-0.595	0.000	0.000	0.000	0.000
30	A	49	LYS	1	0.837	0.901	19.277	11.431	11.431	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.877	0.966	12.952	17.006	17.006	0.000	0.000	0.000	0.000
32	A	51	LEU	0	0.013	-0.012	15.172	-0.943	-0.943	0.000	0.000	0.000	0.000
33	A	52	ALA	0	0.022	0.018	16.424	-0.543	-0.543	0.000	0.000	0.000	0.000
34	A	53	LEU	0	-0.034	-0.008	12.839	-0.539	-0.539	0.000	0.000	0.000	0.000
35	A	54	GLU	-1	-0.921	-0.970	10.802	-21.878	-21.878	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.001	-0.003	12.512	-1.027	-1.027	0.000	0.000	0.000	0.000
37	A	56	ALA	0	-0.028	-0.008	14.766	0.466	0.466	0.000	0.000	0.000	0.000
38	A	57	ALA	0	-0.017	-0.006	18.185	0.249	0.249	0.000	0.000	0.000	0.000
39	A	58	VAL	0	-0.030	-0.025	20.511	0.205	0.205	0.000	0.000	0.000	0.000
40	A	59	ALA	0	0.034	0.030	23.281	0.333	0.333	0.000	0.000	0.000	0.000
41	A	60	LEU	0	-0.052	-0.018	25.546	-0.175	-0.175	0.000	0.000	0.000	0.000
42	A	61	THR	0	0.026	0.010	28.282	0.240	0.240	0.000	0.000	0.000	0.000
43	A	62	TYR	0	-0.002	0.000	31.815	0.040	0.040	0.000	0.000	0.000	0.000
44	A	63	VAL	0	0.057	0.040	34.453	0.108	0.108	0.000	0.000	0.000	0.000
45	A	64	ASN	0	0.017	-0.014	38.259	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	65	ALA	0	0.055	0.030	35.680	0.062	0.062	0.000	0.000	0.000	0.000
47	A	66	ALA	0	0.004	-0.013	34.978	-0.218	-0.218	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.930	-0.959	34.232	-8.090	-8.090	0.000	0.000	0.000	0.000
49	A	68	ARG	0	0.004	-0.010	31.319	-0.330	-0.330	0.000	0.000	0.000	0.000
50	A	69	ALA	0	0.019	-0.001	30.289	-0.323	-0.323	0.000	0.000	0.000	0.000
51	A	70	GLN	0	0.029	0.005	29.338	-0.514	-0.514	0.000	0.000	0.000	0.000
52	A	71	ALA	0	-0.001	0.028	29.345	-0.214	-0.214	0.000	0.000	0.000	0.000
53	A	72	VAL	0	0.006	0.005	24.513	-0.336	-0.336	0.000	0.000	0.000	0.000
54	A	73	VAL	0	-0.011	-0.009	24.681	-0.456	-0.456	0.000	0.000	0.000	0.000
55	A	74	SER	0	0.021	0.000	24.869	-0.255	-0.255	0.000	0.000	0.000	0.000
56	A	75	GLU	-1	-0.863	-0.923	22.573	-11.575	-11.575	0.000	0.000	0.000	0.000
57	A	76	ILE	0	-0.035	-0.011	20.287	-0.590	-0.590	0.000	0.000	0.000	0.000
58	A	77	GLU	-1	-0.952	-0.970	20.179	-11.299	-11.299	0.000	0.000	0.000	0.000
59	A	78	GLN	0	-0.055	-0.032	21.276	-0.130	-0.130	0.000	0.000	0.000	0.000
60	A	79	ALA	0	-0.060	-0.018	16.837	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	80	GLY	0	-0.036	-0.013	16.330	-0.878	-0.878	0.000	0.000	0.000	0.000
62	A	81	GLY	0	0.002	0.009	17.943	-0.471	-0.471	0.000	0.000	0.000	0.000
63	A	82	ARG	1	0.905	0.938	18.909	12.144	12.144	0.000	0.000	0.000	0.000
64	A	83	ALA	0	0.020	0.002	22.251	-0.264	-0.264	0.000	0.000	0.000	0.000
65	A	84	VAL	0	0.015	0.014	24.787	0.312	0.312	0.000	0.000	0.000	0.000
66	A	85	ALA	0	0.007	0.018	28.541	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	86	ILE	0	-0.007	-0.006	30.837	0.262	0.262	0.000	0.000	0.000	0.000
68	A	87	ARG	1	0.848	0.931	33.562	7.497	7.497	0.000	0.000	0.000	0.000
69	A	88	ALA	0	0.032	0.000	35.613	0.077	0.077	0.000	0.000	0.000	0.000
70	A	89	ASP	-1	-0.844	-0.919	37.191	-7.280	-7.280	0.000	0.000	0.000	0.000
71	A	90	ASN	0	0.015	-0.002	35.224	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	91	ARG	1	0.914	0.951	38.737	6.992	6.992	0.000	0.000	0.000	0.000
73	A	92	ASP	-1	-0.897	-0.954	41.833	-6.949	-6.949	0.000	0.000	0.000	0.000
74	A	93	ALA	0	-0.004	-0.006	40.790	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	94	GLU	-1	-0.913	-0.957	40.491	-6.938	-6.938	0.000	0.000	0.000	0.000
76	A	95	ALA	0	0.004	0.005	39.755	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	96	ILE	0	-0.028	-0.008	35.157	-0.238	-0.238	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.903	-0.962	35.869	-7.908	-7.908	0.000	0.000	0.000	0.000
79	A	98	GLN	0	-0.034	-0.019	37.142	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	99	ALA	0	0.055	0.026	33.915	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	100	ILE	0	-0.038	0.002	31.817	-0.312	-0.312	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.884	0.935	32.648	7.630	7.630	0.000	0.000	0.000	0.000
83	A	102	GLU	-1	-0.856	-0.918	34.195	-8.283	-8.283	0.000	0.000	0.000	0.000
84	A	103	THR	0	-0.023	-0.027	28.051	-0.255	-0.255	0.000	0.000	0.000	0.000
85	A	104	VAL	0	-0.055	-0.022	29.533	-0.297	-0.297	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.952	-0.969	30.678	-8.855	-8.855	0.000	0.000	0.000	0.000
87	A	106	ALA	0	-0.035	-0.008	30.712	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	107	LEU	0	-0.079	-0.056	25.021	-0.250	-0.250	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.014	0.019	26.094	-0.444	-0.444	0.000	0.000	0.000	0.000
90	A	109	GLY	0	-0.006	-0.005	27.022	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	110	LEU	0	-0.032	-0.033	25.931	0.201	0.201	0.000	0.000	0.000	0.000
92	A	111	ASP	-1	-0.840	-0.909	22.157	-13.428	-13.428	0.000	0.000	0.000	0.000
93	A	112	ILE	0	0.003	-0.013	18.891	-0.176	-0.176	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.024	0.005	23.452	0.294	0.294	0.000	0.000	0.000	0.000
95	A	114	VAL	0	0.002	-0.005	22.850	-0.233	-0.233	0.000	0.000	0.000	0.000
96	A	115	ASN	0	-0.020	-0.020	26.089	0.478	0.478	0.000	0.000	0.000	0.000
97	A	116	SER	0	0.039	-0.008	27.154	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	117	ALA	0	-0.054	-0.009	29.314	0.080	0.080	0.000	0.000	0.000	0.000
99	A	118	GLY	0	-0.044	-0.009	32.605	0.248	0.248	0.000	0.000	0.000	0.000
100	A	119	ILE	0	0.025	0.010	34.633	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	120	TRP	0	0.059	0.008	37.123	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	121	HIS	0	0.010	-0.001	38.644	0.049	0.049	0.000	0.000	0.000	0.000
103	A	122	SER	0	-0.044	-0.029	42.074	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	123	ALA	0	0.028	0.029	44.274	0.056	0.056	0.000	0.000	0.000	0.000
105	A	124	PRO	0	0.027	0.026	48.126	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	125	LEU	0	-0.014	0.010	50.535	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.917	-0.979	52.094	-5.708	-5.708	0.000	0.000	0.000	0.000
108	A	127	GLU	-1	-0.965	-0.985	52.714	-5.649	-5.649	0.000	0.000	0.000	0.000
109	A	128	THR	0	-0.082	-0.035	49.040	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	129	THR	0	-0.055	-0.058	51.631	0.105	0.105	0.000	0.000	0.000	0.000
111	A	130	VAL	0	-0.017	-0.027	51.123	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	131	ALA	0	0.028	0.020	50.570	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	132	ASP	-1	-0.739	-0.842	47.742	-6.283	-6.283	0.000	0.000	0.000	0.000
114	A	133	PHE	0	-0.028	-0.020	46.290	-0.216	-0.216	0.000	0.000	0.000	0.000
115	A	134	ASP	-1	-0.901	-0.961	45.815	-6.402	-6.402	0.000	0.000	0.000	0.000
116	A	135	GLU	-1	-0.991	-0.989	44.311	-6.812	-6.812	0.000	0.000	0.000	0.000
117	A	136	VAL	0	0.017	0.002	40.927	-0.218	-0.218	0.000	0.000	0.000	0.000
118	A	137	MET	0	-0.049	-0.018	40.997	-0.335	-0.335	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.043	-0.016	41.400	-0.179	-0.179	0.000	0.000	0.000	0.000
120	A	139	VAL	0	-0.004	-0.009	37.495	-0.158	-0.158	0.000	0.000	0.000	0.000
121	A	140	ASN	0	-0.024	-0.019	36.610	-0.319	-0.319	0.000	0.000	0.000	0.000
122	A	141	PHE	0	-0.009	-0.011	36.390	-0.208	-0.208	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.923	0.962	38.115	6.964	6.964	0.000	0.000	0.000	0.000
124	A	143	ALA	0	0.023	0.021	36.962	-0.083	-0.083	0.000	0.000	0.000	0.000
125	A	144	PRO	0	0.014	0.005	33.147	-0.151	-0.151	0.000	0.000	0.000	0.000
126	A	145	PHE	0	0.009	0.014	34.473	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	146	VAL	0	-0.027	-0.009	36.862	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	147	ALA	0	0.027	0.008	32.471	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	148	ILE	0	0.008	-0.008	31.478	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.867	0.941	33.235	7.607	7.607	0.000	0.000	0.000	0.000
131	A	150	SER	0	-0.010	-0.002	35.293	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	151	ALA	0	0.070	0.026	30.009	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	152	SER	0	-0.032	-0.002	31.338	-0.213	-0.213	0.000	0.000	0.000	0.000
134	A	153	ARG	1	0.863	0.932	32.666	8.438	8.438	0.000	0.000	0.000	0.000
135	A	154	HIS	0	-0.023	-0.008	30.734	0.290	0.290	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.011	0.023	26.268	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	156	GLY	0	0.028	0.006	26.883	0.362	0.362	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.867	-0.948	23.405	-13.566	-13.566	0.000	0.000	0.000	0.000
139	A	158	GLY	0	-0.056	-0.023	21.069	-0.398	-0.398	0.000	0.000	0.000	0.000
140	A	159	GLY	0	0.004	0.018	21.447	-0.466	-0.466	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.780	0.883	18.041	15.550	15.550	0.000	0.000	0.000	0.000
142	A	161	ILE	0	0.023	0.014	23.935	0.373	0.373	0.000	0.000	0.000	0.000
143	A	162	ILE	0	-0.015	0.002	21.097	-0.082	-0.082	0.000	0.000	0.000	0.000
144	A	163	THR	0	0.023	0.008	25.536	0.299	0.299	0.000	0.000	0.000	0.000
145	A	164	ILE	0	0.002	0.012	24.910	-0.219	-0.219	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.040	0.017	28.652	0.417	0.417	0.000	0.000	0.000	0.000
147	A	166	SER	0	0.003	-0.020	31.319	0.070	0.070	0.000	0.000	0.000	0.000
148	A	167	ASN	0	0.004	-0.002	31.025	0.222	0.222	0.000	0.000	0.000	0.000
149	A	168	LEU	0	0.021	0.016	32.628	0.147	0.147	0.000	0.000	0.000	0.000
150	A	169	ALA	0	-0.072	-0.036	34.172	0.240	0.240	0.000	0.000	0.000	0.000
151	A	170	GLU	-1	-0.941	-0.980	32.160	-9.655	-9.655	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.011	-0.003	36.324	0.183	0.183	0.000	0.000	0.000	0.000
153	A	172	VAL	0	0.000	0.001	37.985	-0.081	-0.081	0.000	0.000	0.000	0.000
154	A	173	PRO	0	-0.027	-0.009	38.983	0.161	0.161	0.000	0.000	0.000	0.000
155	A	174	TRP	0	0.028	0.007	37.437	0.051	0.051	0.000	0.000	0.000	0.000
156	A	175	PRO	0	0.032	0.010	44.160	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	176	GLY	0	0.058	0.029	45.635	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	177	ILE	0	0.023	0.019	40.392	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	178	SER	0	-0.004	-0.001	42.119	-0.196	-0.196	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.015	0.019	43.252	-0.131	-0.131	0.000	0.000	0.000	0.000
161	A	180	TYR	0	0.062	0.035	33.805	-0.172	-0.172	0.000	0.000	0.000	0.000
162	A	181	SER	0	0.039	0.012	38.386	-0.238	-0.238	0.000	0.000	0.000	0.000
163	A	182	ALA	0	0.007	0.003	38.735	-0.172	-0.172	0.000	0.000	0.000	0.000
164	A	183	SER	0	-0.032	-0.029	38.737	-0.154	-0.154	0.000	0.000	0.000	0.000
165	A	184	LYS	1	0.851	0.928	32.473	8.876	8.876	0.000	0.000	0.000	0.000
166	A	185	ALA	0	0.041	0.023	35.134	-0.250	-0.250	0.000	0.000	0.000	0.000
167	A	186	ALA	0	-0.032	-0.010	37.416	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	187	LEU	0	-0.013	-0.003	33.048	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	188	ALA	0	0.027	0.031	33.152	-0.271	-0.271	0.000	0.000	0.000	0.000
170	A	189	GLY	0	-0.016	-0.015	34.189	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	190	LEU	0	-0.010	-0.010	35.541	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	191	THR	0	-0.022	-0.021	29.924	-0.174	-0.174	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.925	0.965	32.255	9.194	9.194	0.000	0.000	0.000	0.000
174	A	193	GLY	0	-0.011	0.006	33.949	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	194	LEU	0	0.054	0.025	32.728	-0.095	-0.095	0.000	0.000	0.000	0.000
176	A	195	ALA	0	0.004	0.013	29.893	-0.193	-0.193	0.000	0.000	0.000	0.000
177	A	196	ARG	1	0.844	0.917	30.801	9.337	9.337	0.000	0.000	0.000	0.000
178	A	197	ASP	-1	-0.871	-0.932	33.593	-8.715	-8.715	0.000	0.000	0.000	0.000
179	A	198	LEU	0	-0.046	-0.034	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	199	GLY	0	0.065	0.050	27.954	-0.326	-0.326	0.000	0.000	0.000	0.000
181	A	200	PRO	0	-0.075	-0.051	27.949	-0.362	-0.362	0.000	0.000	0.000	0.000
182	A	201	ARG	1	0.798	0.897	29.081	10.174	10.174	0.000	0.000	0.000	0.000
183	A	202	GLY	0	0.047	0.033	24.903	-0.195	-0.195	0.000	0.000	0.000	0.000
184	A	203	ILE	0	-0.079	-0.018	23.934	-0.538	-0.538	0.000	0.000	0.000	0.000
185	A	204	THR	0	-0.062	-0.026	22.315	0.367	0.367	0.000	0.000	0.000	0.000
186	A	205	VAL	0	0.017	-0.004	25.286	0.053	0.053	0.000	0.000	0.000	0.000
187	A	206	ASN	0	-0.012	-0.036	23.979	0.318	0.318	0.000	0.000	0.000	0.000
188	A	207	ILE	0	-0.042	-0.005	26.923	0.132	0.132	0.000	0.000	0.000	0.000
189	A	208	VAL	0	0.040	0.023	22.945	-0.213	-0.213	0.000	0.000	0.000	0.000
190	A	209	HIS	0	0.018	0.003	26.210	0.313	0.313	0.000	0.000	0.000	0.000
191	A	210	PRO	0	0.020	0.006	26.689	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	211	GLY	0	0.034	0.020	28.200	0.367	0.367	0.000	0.000	0.000	0.000
193	A	212	SER	0	-0.041	-0.021	30.219	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	213	THR	0	-0.043	-0.023	26.071	-0.416	-0.416	0.000	0.000	0.000	0.000
195	A	214	ASP	-1	-0.854	-0.915	28.078	-9.174	-9.174	0.000	0.000	0.000	0.000
196	A	215	THR	0	-0.082	-0.060	28.542	-0.220	-0.220	0.000	0.000	0.000	0.000
197	A	216	ASP	-1	-0.754	-0.852	30.983	-8.611	-8.611	0.000	0.000	0.000	0.000
198	A	217	MET	0	-0.075	-0.026	33.461	0.208	0.208	0.000	0.000	0.000	0.000
199	A	218	ASN	0	-0.031	-0.016	32.977	0.331	0.331	0.000	0.000	0.000	0.000
200	A	219	PRO	0	0.056	0.036	32.866	-0.284	-0.284	0.000	0.000	0.000	0.000
201	A	220	ALA	0	0.018	0.002	31.400	0.087	0.087	0.000	0.000	0.000	0.000
202	A	221	ASP	-1	-0.975	-0.971	33.527	-8.043	-8.043	0.000	0.000	0.000	0.000
203	A	222	GLY	0	-0.038	-0.017	37.001	0.031	0.031	0.000	0.000	0.000	0.000
204	A	223	ASP	-1	-0.883	-0.957	40.158	-6.719	-6.719	0.000	0.000	0.000	0.000
205	A	224	HIS	0	-0.053	-0.030	40.635	-0.152	-0.152	0.000	0.000	0.000	0.000
206	A	225	ALA	0	0.022	0.016	36.267	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	226	GLU	-1	-0.902	-0.963	37.140	-7.990	-7.990	0.000	0.000	0.000	0.000
208	A	227	ALA	0	0.034	0.022	38.710	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	228	GLN	0	-0.019	0.003	35.151	-0.307	-0.307	0.000	0.000	0.000	0.000
210	A	229	ARG	1	0.897	0.940	32.838	8.375	8.375	0.000	0.000	0.000	0.000
211	A	230	GLU	-1	-0.938	-0.971	34.967	-7.470	-7.470	0.000	0.000	0.000	0.000
212	A	231	ARG	1	0.806	0.904	35.308	8.469	8.469	0.000	0.000	0.000	0.000
213	A	232	ILE	0	-0.065	-0.002	29.892	-0.190	-0.190	0.000	0.000	0.000	0.000
214	A	233	ALA	0	0.018	0.020	30.341	0.026	0.026	0.000	0.000	0.000	0.000
215	A	234	THR	0	-0.078	-0.056	25.878	-0.091	-0.091	0.000	0.000	0.000	0.000
216	A	235	GLY	0	-0.001	0.004	29.074	-0.112	-0.112	0.000	0.000	0.000	0.000
217	A	236	SER	0	-0.049	-0.027	28.119	0.338	0.338	0.000	0.000	0.000	0.000
218	A	237	TYR	0	0.010	0.001	29.129	-0.121	-0.121	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.020	0.026	25.279	-0.232	-0.232	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.899	-0.963	21.513	-12.214	-12.214	0.000	0.000	0.000	0.000
221	A	240	PRO	0	-0.030	-0.033	23.196	-0.318	-0.318	0.000	0.000	0.000	0.000
222	A	241	GLN	0	0.027	0.000	18.695	-0.163	-0.163	0.000	0.000	0.000	0.000
223	A	242	ASP	-1	-0.842	-0.906	18.347	-14.034	-14.034	0.000	0.000	0.000	0.000
224	A	243	ILE	0	-0.027	-0.025	19.235	-0.571	-0.571	0.000	0.000	0.000	0.000
225	A	244	ALA	0	0.004	-0.003	18.820	-0.331	-0.331	0.000	0.000	0.000	0.000
226	A	245	GLY	0	-0.008	0.000	15.457	-0.651	-0.651	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.012	0.004	15.859	-0.846	-0.846	0.000	0.000	0.000	0.000
228	A	247	VAL	0	0.005	-0.014	18.366	-0.213	-0.213	0.000	0.000	0.000	0.000
229	A	248	ALA	0	0.018	0.014	15.018	0.038	0.038	0.000	0.000	0.000	0.000
230	A	249	TRP	0	-0.002	-0.013	12.723	0.120	0.120	0.000	0.000	0.000	0.000
231	A	250	LEU	0	-0.046	-0.034	15.177	-0.316	-0.316	0.000	0.000	0.000	0.000
232	A	251	ALA	0	0.003	0.001	17.549	0.244	0.244	0.000	0.000	0.000	0.000
233	A	252	GLY	0	0.057	0.040	14.306	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	253	PRO	0	-0.051	-0.028	12.443	0.909	0.909	0.000	0.000	0.000	0.000
235	A	254	GLN	0	-0.045	-0.022	9.257	1.717	1.717	0.000	0.000	0.000	0.000
236	A	255	GLY	0	0.060	0.049	14.304	0.686	0.686	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.923	0.960	14.268	20.984	20.984	0.000	0.000	0.000	0.000
238	A	257	PHE	0	-0.053	-0.026	19.070	0.617	0.617	0.000	0.000	0.000	0.000
239	A	258	VAL	0	-0.001	0.017	20.299	0.516	0.516	0.000	0.000	0.000	0.000
240	A	259	THR	0	0.057	0.023	22.791	0.017	0.017	0.000	0.000	0.000	0.000
241	A	260	GLY	0	-0.012	-0.005	26.179	0.188	0.188	0.000	0.000	0.000	0.000
242	A	261	ALA	0	-0.055	-0.020	25.911	0.334	0.334	0.000	0.000	0.000	0.000
243	A	262	SER	0	0.004	-0.006	28.059	0.141	0.141	0.000	0.000	0.000	0.000
244	A	263	LEU	0	-0.028	-0.013	22.235	-0.175	-0.175	0.000	0.000	0.000	0.000
245	A	264	THR	0	0.008	0.006	26.021	-0.070	-0.070	0.000	0.000	0.000	0.000
246	A	265	ILE	0	-0.041	-0.014	21.405	-0.328	-0.328	0.000	0.000	0.000	0.000
247	A	266	ASP	-1	-0.741	-0.888	25.599	-9.948	-9.948	0.000	0.000	0.000	0.000
248	A	267	GLY	0	0.043	0.037	26.507	0.267	0.267	0.000	0.000	0.000	0.000
249	A	268	GLY	0	-0.002	-0.003	27.494	0.043	0.043	0.000	0.000	0.000	0.000
250	A	269	ALA	0	0.008	0.006	29.800	0.257	0.257	0.000	0.000	0.000	0.000
251	A	270	ASN	0	-0.074	-0.057	32.089	0.462	0.462	0.000	0.000	0.000	0.000
252	A	271	ALA	-1	-0.934	-0.940	32.156	-8.789	-8.789	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:20:PHE)