FMO DATABASE

FMODB ID: 1V4KZ

Calculation Name: 6WON-G-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | chloride ion

Ligand 3-letter code: SO4 | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6WON

Chain ID: G

ChEMBL ID:

UniProt ID: Q8ZNM5

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3030130.803303
FMO2-HF: Nuclear repulsion	2934946.74707
FMO2-HF: Total energy	-95184.056232
FMO2-MP2: Total energy	-95458.226589

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:1:MET)

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

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.
-140.37	-138.263	0.024	-1.014	-1.116	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / 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	3	LYS	1	0.946	1.000	3.361	25.194	27.136	0.025	-0.992	-0.975	-0.003
80	A	80	ARG	1	0.667	0.768	4.244	49.610	49.775	-0.001	-0.022	-0.141	0.000
4	A	4	VAL	0	0.022	0.009	5.620	3.315	3.315	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.004	0.005	8.495	1.568	1.568	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.005	0.003	12.114	0.558	0.558	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.012	0.010	15.213	0.568	0.568	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.014	0.025	18.625	0.382	0.382	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.019	0.015	21.868	0.303	0.303	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.005	-0.027	20.351	0.072	0.072	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.851	-0.921	22.584	-12.441	-12.441	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.000	-0.012	24.971	0.237	0.237	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.062	0.024	26.237	-0.320	-0.320	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.041	0.008	24.686	-0.372	-0.372	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.053	0.041	22.645	-0.607	-0.607	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.850	0.914	21.525	11.321	11.321	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.031	0.013	20.987	-0.679	-0.679	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.054	-0.029	19.475	-0.537	-0.537	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.015	0.005	17.270	-1.131	-1.131	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.032	-0.016	16.071	-1.218	-1.218	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.000	0.007	16.499	-0.580	-0.580	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.001	-0.011	13.918	-0.884	-0.884	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.006	0.002	12.015	-1.931	-1.931	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.039	-0.012	11.637	-0.905	-0.905	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.057	-0.031	12.837	0.129	0.129	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.004	0.009	8.716	-1.431	-1.431	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.078	-0.046	7.736	-5.619	-5.619	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.806	-0.910	6.260	-39.566	-39.566	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.039	-0.032	9.405	0.591	0.591	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.009	-0.004	13.009	0.665	0.665	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.019	-0.013	14.894	0.633	0.633	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.018	-0.019	18.464	0.317	0.317	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.075	0.054	21.596	0.309	0.309	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.032	0.000	25.240	0.072	0.072	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.000	-0.033	28.520	0.169	0.169	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.832	-0.903	28.863	-10.863	-10.863	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.906	-0.969	25.296	-12.568	-12.568	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.878	0.936	24.041	11.484	11.484	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.128	0.069	25.404	-0.296	-0.296	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.024	0.008	22.372	-0.530	-0.530	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.043	-0.045	19.298	-0.647	-0.647	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-1.003	-0.982	21.129	-11.771	-11.771	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.041	-0.029	18.804	-0.274	-0.274	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.027	0.002	16.992	-0.842	-0.842	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.939	0.972	16.356	12.075	12.075	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.897	0.962	17.525	15.290	15.290	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.033	0.004	14.188	-0.298	-0.298	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.028	0.016	12.601	-0.897	-0.897	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.075	-0.042	12.977	-0.270	-0.270	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.038	-0.017	12.423	0.845	0.845	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.030	-0.008	9.581	-1.164	-1.164	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.037	0.009	7.492	-2.182	-2.182	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.792	0.872	8.174	29.147	29.147	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.010	-0.001	9.950	-0.387	-0.387	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.835	-0.885	13.333	-19.643	-19.643	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.053	0.036	15.848	0.089	0.089	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.082	-0.038	19.521	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.004	0.027	21.472	0.223	0.223	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.008	-0.027	22.623	-0.481	-0.481	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.762	-0.860	25.377	-9.908	-9.908	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.037	-0.024	25.313	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.069	-0.050	29.260	0.314	0.314	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.007	0.003	32.087	0.121	0.121	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.046	-0.008	28.148	-0.491	-0.491	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.028	0.003	28.682	0.312	0.312	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.893	-0.958	27.710	-10.565	-10.565	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.037	0.022	27.111	-0.449	-0.449	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.007	-0.008	24.051	-0.494	-0.494	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.025	-0.018	22.512	-1.053	-1.053	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.019	0.023	21.498	-0.649	-0.649	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.016	-0.007	17.654	-0.829	-0.829	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.801	-0.874	17.196	-19.361	-19.361	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.019	-0.027	16.835	-1.095	-1.095	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.033	0.017	15.176	-0.644	-0.644	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.020	0.000	11.767	-1.526	-1.526	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.042	-0.027	11.941	-3.016	-3.016	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.816	0.907	13.313	17.112	17.112	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.012	-0.009	9.128	-0.689	-0.689	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.035	-0.003	7.927	-4.190	-4.190	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.013	-0.023	8.544	1.377	1.377	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.755	-0.821	6.612	-45.317	-45.317	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.013	0.000	9.657	2.066	2.066	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.030	0.000	12.930	-0.312	-0.312	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.004	-0.002	16.206	0.653	0.653	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.025	-0.029	19.099	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.004	-0.024	22.267	0.680	0.680	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.046	-0.006	24.342	0.492	0.492	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.039	0.012	26.602	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.039	-0.018	30.243	0.050	0.050	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.016	0.000	33.897	0.324	0.324	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.009	-0.002	36.644	0.160	0.160	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.875	0.935	39.774	7.555	7.555	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.004	-0.020	43.386	0.036	0.036	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.035	0.027	46.155	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.060	-0.044	46.924	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.023	-0.007	48.358	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.887	-0.943	50.803	-6.238	-6.238	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.039	0.008	43.731	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.006	0.004	46.242	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.037	0.002	42.775	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.029	0.014	42.585	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.084	0.057	41.095	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.053	0.013	40.240	-0.205	-0.205	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.899	35.340	8.581	8.581	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.005	0.012	36.866	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.012	0.012	35.398	-0.250	-0.250	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.012	-0.006	34.310	-0.280	-0.280	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.052	-0.032	32.376	-0.270	-0.270	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.021	-0.017	30.448	-0.378	-0.378	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.830	-0.916	29.398	-10.273	-10.273	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.078	-0.038	29.195	-0.251	-0.251	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.806	-0.882	28.658	-9.959	-9.959	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.056	0.012	27.421	-0.316	-0.316	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.030	0.030	24.529	-0.579	-0.579	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.028	0.007	23.758	-0.683	-0.683	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.014	0.000	24.077	-0.469	-0.469	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.031	-0.021	20.853	-0.567	-0.567	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.025	0.008	19.590	-0.954	-0.954	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.020	0.011	19.503	-0.729	-0.729	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.058	-0.017	17.772	-0.485	-0.485	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.025	0.007	15.408	-0.924	-0.924	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.055	0.023	14.902	-1.283	-1.283	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.883	0.940	16.245	13.483	13.483	0.000	0.000	0.000	0.000
125	A	125	HIS	1	0.732	0.856	12.268	20.949	20.949	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.002	0.023	11.583	-0.564	-0.564	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.019	0.007	12.541	-0.818	-0.818	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.890	0.946	13.793	20.914	20.914	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.030	-0.024	8.281	0.819	0.819	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.012	0.019	10.339	-1.010	-1.010	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.868	-0.908	5.441	-49.990	-49.990	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.019	0.030	9.833	-0.348	-0.348	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.024	-0.024	11.253	-1.750	-1.750	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.788	0.886	12.611	22.349	22.349	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.018	0.004	15.281	-0.531	-0.531	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	0.001	17.102	0.696	0.696	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.004	-0.013	20.573	-0.321	-0.321	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.035	0.021	23.274	0.275	0.275	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.015	-0.013	26.146	0.306	0.306	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.014	-0.022	29.482	0.287	0.287	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.032	0.020	32.425	0.026	0.026	0.000	0.000	0.000	0.000
142	A	142	HIS	1	0.773	0.869	35.197	8.621	8.621	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.786	-0.848	30.670	-10.504	-10.504	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.023	-0.013	32.173	0.345	0.345	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.029	0.017	37.305	0.323	0.323	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.050	0.025	39.773	-0.179	-0.179	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.023	-0.005	38.999	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.003	-0.013	42.129	0.067	0.067	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.002	-0.010	44.925	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.093	0.042	40.730	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.023	0.025	41.147	-0.214	-0.214	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.045	0.024	39.743	-0.111	-0.111	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.065	0.034	33.737	-0.194	-0.194	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.033	-0.022	36.274	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.012	0.008	37.057	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.031	0.026	34.021	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.888	0.954	29.609	10.354	10.354	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.055	-0.029	32.411	-0.106	-0.106	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.037	-0.010	33.489	-0.157	-0.157	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.015	0.015	26.188	-0.231	-0.231	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.059	0.046	28.475	-0.461	-0.461	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.047	-0.028	29.937	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.027	0.009	26.535	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.024	-0.020	24.711	-0.530	-0.530	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.943	0.969	25.737	9.511	9.511	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.014	-0.001	27.827	0.038	0.038	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.005	-0.008	22.810	-0.316	-0.316	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.024	0.004	22.878	-0.514	-0.514	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.035	-0.013	23.894	-0.177	-0.177	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.951	-0.976	24.960	-11.585	-11.585	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.028	-0.023	19.381	-0.361	-0.361	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.003	0.010	19.349	-0.888	-0.888	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.917	-0.963	19.945	-13.929	-13.929	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.045	-0.020	16.641	-1.246	-1.246	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.006	-0.007	14.685	-1.707	-1.707	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.035	-0.007	14.796	-1.308	-1.308	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.038	-0.006	16.531	1.103	1.103	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.015	-0.013	18.309	-0.566	-0.566	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.017	-0.034	20.745	1.240	1.240	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.010	0.008	23.158	-0.271	-0.271	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.002	0.005	23.727	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.011	0.003	26.397	0.079	0.079	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.021	0.017	28.700	0.301	0.301	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.017	-0.001	31.355	0.284	0.284	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.027	-0.006	34.548	-0.112	-0.112	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.043	-0.020	30.504	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.022	0.018	33.941	0.141	0.141	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.030	-0.035	30.570	-0.423	-0.423	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.016	0.030	32.341	0.200	0.200	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.009	-0.022	32.768	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.040	-0.014	32.896	-0.302	-0.302	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.837	-0.896	27.080	-11.446	-11.446	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.065	-0.039	28.893	-0.366	-0.366	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.883	-0.972	30.204	-9.769	-9.769	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.907	-0.937	30.021	-10.051	-10.051	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.102	-0.043	32.362	0.316	0.316	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.931	-0.958	34.631	-9.168	-9.168	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.071	-0.035	33.776	0.244	0.244	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.914	-0.955	37.460	-7.175	-7.175	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.018	-0.009	40.952	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.006	0.004	42.678	0.191	0.191	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.038	-0.028	41.741	0.088	0.088	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.930	-0.971	40.961	-7.585	-7.585	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.039	-0.019	43.733	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.048	-0.031	44.679	0.093	0.093	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.009	0.002	39.197	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.021	-0.010	41.382	0.074	0.074	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.041	-0.007	36.940	0.070	0.070	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.019	-0.010	41.026	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.823	0.896	34.018	9.363	9.363	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.029	0.021	36.578	-0.095	-0.095	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.026	0.009	33.347	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.046	-0.010	30.198	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.022	-0.004	26.673	-0.234	-0.234	0.000	0.000	0.000	0.000
215	A	215	HIS	0	0.048	0.021	22.722	-0.633	-0.633	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.775	-0.836	25.729	-10.514	-10.514	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.010	0.010	25.154	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.045	0.003	22.029	-0.470	-0.470	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.010	-0.001	21.319	-1.067	-1.067	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.010	0.009	21.756	-0.564	-0.564	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.014	-0.001	18.709	-0.449	-0.449	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.014	0.010	17.293	-1.044	-1.044	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.010	0.013	17.065	-1.084	-1.084	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.006	0.012	18.174	-0.638	-0.638	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.062	-0.009	13.531	-0.676	-0.676	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.061	-0.041	13.247	-2.036	-2.036	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.859	-0.947	13.174	-18.615	-18.615	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.045	0.033	14.720	0.611	0.611	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.054	-0.017	17.883	0.887	0.887	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.034	-0.033	16.344	0.595	0.595	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.019	-0.006	18.166	0.213	0.213	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.029	-0.007	21.110	0.948	0.948	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.050	0.025	21.269	-0.833	-0.833	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.022	0.005	23.228	0.557	0.557	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.053	-0.020	25.634	0.750	0.750	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.032	-0.044	26.392	-0.392	-0.392	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.004	-0.007	24.660	0.370	0.370	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.008	0.004	28.526	-0.154	-0.154	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.009	0.002	28.105	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.787	-0.918	31.437	-9.021	-9.021	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.044	0.023	34.905	0.236	0.236	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.044	0.012	37.105	0.248	0.248	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.019	-0.013	38.166	0.248	0.248	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.025	-0.026	36.860	0.206	0.206	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.037	-0.007	39.930	0.111	0.111	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.009	0.012	42.562	0.235	0.235	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.017	-0.016	44.955	0.120	0.120	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.003	-0.027	47.780	0.038	0.038	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.007	0.009	50.992	0.148	0.148	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.048	-0.019	46.240	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.034	-0.013	49.824	0.128	0.128	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.008	0.000	49.391	-0.095	-0.095	0.000	0.000	0.000	0.000
253	A	253	LYS	0	0.004	0.020	49.424	0.107	0.107	0.000	0.000	0.000	0.000

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