FMO DATABASE

FMODB ID: 2RRYR

Calculation Name: 4DIB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DIB

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2A8

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4730051.989169
FMO2-HF: Nuclear repulsion	4606576.882657
FMO2-HF: Total energy	-123475.106512
FMO2-MP2: Total energy	-123836.278962

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.
-219.213	-214.182	10.017	-8.235	-6.81	-0.099

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 : 0.774 / q_NPA : 0.870

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	ARG	1	0.904	0.965	3.344	39.023	40.739	0.020	-0.793	-0.943	-0.002
4	A	4	VAL	0	0.034	0.020	5.336	6.873	6.959	-0.001	-0.006	-0.078	0.000
25	A	25	ALA	0	0.041	0.029	5.112	-8.099	-7.974	-0.001	-0.004	-0.119	0.000
26	A	26	PHE	0	-0.031	-0.023	2.596	-8.723	-7.885	0.126	-0.376	-0.587	-0.004
27	A	27	GLU	-1	-0.858	-0.919	1.845	-107.985	-105.723	9.874	-7.047	-5.089	-0.093
28	A	28	ILE	0	-0.021	-0.009	4.409	5.076	5.080	-0.001	-0.009	0.006	0.000
5	A	5	ALA	0	0.004	0.009	8.233	-0.041	-0.041	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.004	0.005	11.403	0.902	0.902	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.011	-0.001	14.597	0.636	0.636	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.026	-0.006	18.028	0.638	0.638	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.011	-0.027	16.705	-0.523	-0.523	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.046	0.031	21.162	0.579	0.579	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.707	0.793	22.459	11.795	11.795	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.084	0.040	19.805	-0.412	-0.412	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.061	0.030	18.265	-0.728	-0.728	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.859	0.940	17.536	12.234	12.234	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.014	-0.010	18.425	-0.504	-0.504	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.010	0.018	14.103	-0.557	-0.557	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.043	0.008	12.619	-1.306	-1.306	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.814	0.893	13.712	13.291	13.291	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.028	-0.006	14.693	0.168	0.168	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.045	0.017	10.197	-1.065	-1.065	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.040	-0.013	9.303	-3.218	-3.218	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.783	0.879	10.242	18.220	18.220	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.811	-0.880	7.987	-28.038	-28.038	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.099	-0.051	6.665	-2.765	-2.765	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.012	-0.002	5.758	-0.150	-0.150	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.025	-0.012	8.327	2.939	2.939	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.018	0.006	11.994	-0.246	-0.246	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.024	-0.005	15.274	1.016	1.016	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.044	-0.029	18.327	0.409	0.409	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.021	-0.005	21.449	0.101	0.101	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.053	-0.016	23.592	0.425	0.425	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.081	0.042	23.662	-0.536	-0.536	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.044	0.005	21.505	0.083	0.083	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.877	-0.942	22.639	-11.512	-11.512	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.032	-0.019	25.289	0.067	0.067	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.009	-0.002	19.512	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.047	0.021	20.837	-0.401	-0.401	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.022	-0.011	21.848	-0.273	-0.273	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.017	-0.004	23.347	0.071	0.071	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.004	0.022	17.381	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.948	0.987	20.945	12.721	12.721	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.016	-0.019	23.139	0.270	0.270	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.722	-0.847	24.214	-12.759	-12.759	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.046	-0.035	26.277	0.079	0.079	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.005	0.018	27.681	0.365	0.365	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.798	0.886	24.378	12.707	12.707	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.063	0.049	25.592	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.915	0.952	25.159	11.829	11.829	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.069	-0.026	16.214	0.069	0.069	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.911	-0.937	20.503	-14.560	-14.560	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.072	0.032	18.384	-1.148	-1.148	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.089	-0.045	17.782	1.244	1.244	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.004	-0.016	17.680	-1.069	-1.069	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.956	-0.961	18.874	-14.192	-14.192	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.006	-0.013	19.356	-0.889	-0.889	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.004	-0.002	19.406	0.432	0.432	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.905	-0.945	21.734	-12.235	-12.235	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.823	-0.896	18.899	-16.274	-16.274	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.811	0.878	15.572	16.211	16.211	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.017	0.017	15.830	1.118	1.118	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.034	-0.007	14.882	-1.424	-1.424	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.001	-0.016	13.471	1.432	1.432	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.794	-0.901	12.963	-21.986	-21.986	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.021	-0.006	13.247	-1.091	-1.091	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.900	0.955	7.478	35.419	35.419	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.016	-0.012	10.753	2.169	2.169	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.024	0.008	9.975	-2.012	-2.012	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.923	0.962	11.957	21.888	21.888	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.028	-0.014	13.992	-0.200	-0.200	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.008	0.005	15.733	0.291	0.291	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.037	0.006	19.041	0.134	0.134	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.047	0.020	21.939	0.799	0.799	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.796	0.902	21.924	13.131	13.131	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.793	-0.911	25.162	-12.019	-12.019	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.014	-0.030	21.011	-0.359	-0.359	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.820	0.906	20.911	12.545	12.545	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.914	-0.938	22.814	-12.073	-12.073	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.060	-0.008	17.609	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.034	0.025	16.207	-0.254	-0.254	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.043	-0.060	13.636	-1.891	-1.891	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.024	0.005	12.983	-1.822	-1.822	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.921	-0.954	13.400	-19.241	-19.241	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.101	-0.057	10.966	-0.914	-0.914	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.003	0.005	9.099	-3.579	-3.579	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.075	-0.033	8.385	-4.436	-4.436	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.841	-0.915	6.155	-38.639	-38.639	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	0.000	9.331	3.078	3.078	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.000	-0.003	11.017	-1.224	-1.224	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.033	0.021	11.272	1.300	1.300	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.753	-0.848	14.889	-14.867	-14.867	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.032	0.018	18.620	0.496	0.496	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.115	-0.071	20.544	0.897	0.897	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.011	0.006	23.540	0.602	0.602	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.844	0.925	25.581	12.413	12.413	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.030	-0.028	23.060	0.476	0.476	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.047	0.017	24.132	-0.742	-0.742	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.019	-0.016	25.470	0.203	0.203	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.916	0.947	24.135	12.412	12.412	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.836	-0.907	25.696	-11.011	-11.011	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.855	0.935	26.335	10.675	10.675	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.047	0.013	21.323	-0.291	-0.291	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.016	0.011	21.122	-0.775	-0.775	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.032	0.018	21.874	-0.409	-0.409	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.012	0.013	17.276	-0.722	-0.722	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.000	0.001	17.552	-0.811	-0.811	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.926	-0.950	18.947	-12.788	-12.788	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.036	0.029	18.838	0.556	0.556	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.007	-0.001	15.946	-0.463	-0.463	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.044	0.003	13.639	-1.099	-1.099	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.917	0.953	11.412	22.486	22.486	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.860	0.924	13.458	19.735	19.735	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.032	-0.012	14.428	-0.980	-0.980	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.041	0.031	13.078	0.737	0.737	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.023	-0.006	16.853	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.067	-0.052	17.801	0.275	0.275	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.014	-0.004	20.376	0.627	0.627	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.049	-0.011	23.711	-0.243	-0.243	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.031	0.023	25.545	0.061	0.061	0.000	0.000	0.000	0.000
123	A	123	LYS	0	-0.036	-0.025	26.141	0.441	0.441	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.039	-0.036	27.976	-0.111	-0.111	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.816	-0.884	23.639	-11.930	-11.930	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.787	-0.847	22.570	-13.247	-13.247	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.080	0.041	21.398	0.348	0.348	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.077	-0.055	22.788	-0.412	-0.412	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.007	0.011	19.538	0.346	0.346	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.041	-0.027	22.017	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.024	0.001	17.817	0.252	0.252	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.023	0.010	21.107	0.471	0.471	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.093	-0.056	23.790	0.719	0.719	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.028	-0.006	24.227	0.100	0.100	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.816	-0.913	19.138	-14.494	-14.494	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.930	-0.962	20.005	-13.165	-13.165	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.030	-0.009	21.641	0.168	0.168	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.026	-0.010	15.409	0.096	0.096	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.730	-0.843	19.114	-14.369	-14.369	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.038	0.006	13.980	0.297	0.297	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.092	-0.059	17.236	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.767	0.883	19.568	13.712	13.712	0.000	0.000	0.000	0.000
143	A	143	HIS	-1	-0.858	-0.925	19.558	-13.641	-13.641	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.037	-0.024	18.411	-1.350	-1.350	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.055	-0.028	18.302	-0.818	-0.818	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.072	0.044	16.409	0.780	0.780	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.056	-0.037	19.852	-0.098	-0.098	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.090	0.046	19.062	-0.222	-0.222	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.052	0.024	21.073	0.482	0.482	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.021	0.006	24.185	-0.235	-0.235	0.000	0.000	0.000	0.000
151	A	151	CYS	0	0.017	0.026	25.286	0.109	0.109	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.034	-0.002	26.158	0.080	0.080	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.026	-0.029	27.344	0.375	0.375	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.007	-0.017	22.782	-0.250	-0.250	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.002	0.021	26.093	0.036	0.036	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.037	-0.016	28.932	0.242	0.242	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.020	0.008	28.012	0.225	0.225	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.047	0.020	26.327	0.222	0.222	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.001	0.007	29.062	0.230	0.230	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.015	-0.021	32.501	0.290	0.290	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.857	0.935	27.693	11.221	11.221	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.012	0.015	31.260	0.203	0.203	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.010	-0.007	33.819	0.263	0.263	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.871	-0.952	36.126	-8.146	-8.146	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.849	-0.924	31.493	-9.943	-9.943	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.037	0.005	35.716	0.301	0.301	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.026	-0.024	38.734	0.262	0.262	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.043	0.043	40.398	0.232	0.232	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.001	-0.014	37.980	0.146	0.146	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.944	-0.940	41.994	-6.657	-6.657	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.017	-0.029	44.291	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.047	0.024	42.087	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.062	-0.023	42.519	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.016	0.017	34.887	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.021	40.128	0.134	0.134	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.009	-0.017	34.815	-0.125	-0.125	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.016	0.017	37.001	0.106	0.106	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.071	-0.049	32.312	0.014	0.014	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.018	0.014	32.683	0.269	0.269	0.000	0.000	0.000	0.000
180	A	180	TYR	-1	-0.956	-0.976	31.106	-9.111	-9.111	0.000	0.000	0.000	0.000
181	A	194	LEU	0	0.027	0.000	43.213	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	195	ARG	1	0.978	0.978	44.160	7.141	7.141	0.000	0.000	0.000	0.000
183	A	196	ARG	1	0.870	0.916	35.800	8.605	8.605	0.000	0.000	0.000	0.000
184	A	197	ALA	0	0.004	0.017	40.780	-0.148	-0.148	0.000	0.000	0.000	0.000
185	A	198	ARG	0	-0.048	-0.014	43.226	0.095	0.095	0.000	0.000	0.000	0.000
186	A	199	ALA	0	0.035	0.017	43.084	-0.156	-0.156	0.000	0.000	0.000	0.000
187	A	200	CYS	-1	-0.804	-0.905	39.755	-7.958	-7.958	0.000	0.000	0.000	0.000
188	A	201	GLY	0	-0.033	-0.016	41.826	0.037	0.037	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.049	-0.037	42.863	0.004	0.004	0.000	0.000	0.000	0.000
190	A	203	SER	0	-0.054	-0.032	44.605	0.219	0.219	0.000	0.000	0.000	0.000
191	A	204	ILE	0	0.063	0.047	43.422	-0.167	-0.167	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.019	0.001	41.745	0.173	0.173	0.000	0.000	0.000	0.000
193	A	206	PRO	0	-0.010	0.008	41.909	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	207	THR	0	-0.048	-0.039	38.949	0.035	0.035	0.000	0.000	0.000	0.000
195	A	208	THR	0	0.003	0.010	39.643	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	209	THR	0	0.064	0.044	35.332	-0.277	-0.277	0.000	0.000	0.000	0.000
197	A	210	GLY	0	0.011	-0.010	33.701	0.188	0.188	0.000	0.000	0.000	0.000
198	A	211	ALA	0	0.021	0.014	31.945	0.028	0.028	0.000	0.000	0.000	0.000
199	A	212	ALA	0	0.070	0.026	32.940	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	213	LYS	1	0.884	0.938	35.400	8.567	8.567	0.000	0.000	0.000	0.000
201	A	214	ALA	0	-0.013	0.000	29.681	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	215	LEU	0	0.064	0.032	30.581	-0.284	-0.284	0.000	0.000	0.000	0.000
203	A	216	ALA	0	-0.032	-0.003	32.206	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.793	0.883	28.202	11.231	11.231	0.000	0.000	0.000	0.000
205	A	218	VAL	0	-0.016	0.001	26.325	-0.257	-0.257	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.018	-0.006	28.865	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	220	PRO	0	0.042	0.018	31.485	0.352	0.352	0.000	0.000	0.000	0.000
208	A	221	HIS	0	0.001	0.007	33.373	0.226	0.226	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.001	-0.002	35.154	0.303	0.303	0.000	0.000	0.000	0.000
210	A	223	ASN	0	-0.005	-0.006	36.968	0.093	0.093	0.000	0.000	0.000	0.000
211	A	224	GLY	0	-0.034	-0.019	38.337	0.189	0.189	0.000	0.000	0.000	0.000
212	A	225	LYS	1	0.907	0.972	40.385	7.694	7.694	0.000	0.000	0.000	0.000
213	A	226	LEU	0	0.029	0.028	36.917	0.072	0.072	0.000	0.000	0.000	0.000
214	A	227	HIS	0	-0.004	-0.007	39.713	-0.238	-0.238	0.000	0.000	0.000	0.000
215	A	228	GLY	0	0.043	0.007	39.941	0.031	0.031	0.000	0.000	0.000	0.000
216	A	229	MET	0	-0.114	-0.048	40.287	0.061	0.061	0.000	0.000	0.000	0.000
217	A	230	ALA	0	-0.002	0.004	37.122	-0.163	-0.163	0.000	0.000	0.000	0.000
218	A	231	LEU	0	-0.012	-0.007	39.104	0.250	0.250	0.000	0.000	0.000	0.000
219	A	232	ARG	1	0.977	0.990	35.103	8.752	8.752	0.000	0.000	0.000	0.000
220	A	233	VAL	0	0.031	0.004	38.462	0.325	0.325	0.000	0.000	0.000	0.000
221	A	234	PRO	0	0.039	0.048	38.312	-0.228	-0.228	0.000	0.000	0.000	0.000
222	A	235	THR	0	-0.019	-0.014	36.808	0.078	0.078	0.000	0.000	0.000	0.000
223	A	236	PRO	0	-0.002	-0.009	33.230	-0.183	-0.183	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.040	-0.048	27.005	-0.236	-0.236	0.000	0.000	0.000	0.000
225	A	238	VAL	0	-0.006	0.023	29.833	-0.326	-0.326	0.000	0.000	0.000	0.000
226	A	239	SER	0	0.007	0.003	31.398	0.439	0.439	0.000	0.000	0.000	0.000
227	A	240	LEU	0	0.003	-0.001	32.918	-0.136	-0.136	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.068	-0.049	32.923	0.083	0.083	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.783	-0.866	35.664	-7.572	-7.572	0.000	0.000	0.000	0.000
230	A	243	LEU	0	-0.004	-0.012	36.734	0.004	0.004	0.000	0.000	0.000	0.000
231	A	244	VAL	0	0.000	-0.003	39.745	0.105	0.105	0.000	0.000	0.000	0.000
232	A	245	VAL	0	-0.002	-0.019	40.242	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	246	ASP	-1	-0.820	-0.883	43.208	-6.593	-6.593	0.000	0.000	0.000	0.000
234	A	247	VAL	0	-0.003	0.001	42.345	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	248	LYS	1	0.789	0.872	44.579	7.095	7.095	0.000	0.000	0.000	0.000
236	A	249	ARG	1	0.834	0.916	41.916	7.572	7.572	0.000	0.000	0.000	0.000
237	A	250	ASP	-1	-0.797	-0.883	46.938	-6.344	-6.344	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.064	-0.027	43.729	-0.134	-0.134	0.000	0.000	0.000	0.000
239	A	252	THR	0	0.057	0.022	46.067	0.070	0.070	0.000	0.000	0.000	0.000
240	A	253	VAL	0	0.053	0.016	44.002	-0.159	-0.159	0.000	0.000	0.000	0.000
241	A	254	GLU	-1	-0.895	-0.945	42.966	-7.173	-7.173	0.000	0.000	0.000	0.000
242	A	255	ALA	0	0.014	0.012	42.058	-0.210	-0.210	0.000	0.000	0.000	0.000
243	A	256	ILE	0	-0.009	-0.003	39.558	-0.232	-0.232	0.000	0.000	0.000	0.000
244	A	257	ASN	0	0.043	0.006	38.506	-0.418	-0.418	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.873	-0.926	37.518	-8.118	-8.118	0.000	0.000	0.000	0.000
246	A	259	ALA	0	-0.023	0.009	36.714	-0.249	-0.249	0.000	0.000	0.000	0.000
247	A	260	PHE	0	0.039	-0.002	33.186	-0.319	-0.319	0.000	0.000	0.000	0.000
248	A	261	LYS	1	0.883	0.948	32.688	7.861	7.861	0.000	0.000	0.000	0.000
249	A	262	THR	0	-0.045	-0.032	32.729	-0.264	-0.264	0.000	0.000	0.000	0.000
250	A	263	VAL	0	-0.021	-0.013	29.652	-0.328	-0.328	0.000	0.000	0.000	0.000
251	A	264	ALA	0	0.029	0.030	28.317	-0.417	-0.417	0.000	0.000	0.000	0.000
252	A	265	ASN	0	-0.051	-0.038	27.940	-0.607	-0.607	0.000	0.000	0.000	0.000
253	A	266	GLY	0	0.010	0.006	27.759	-0.287	-0.287	0.000	0.000	0.000	0.000
254	A	267	ALA	0	-0.011	-0.016	25.593	-0.381	-0.381	0.000	0.000	0.000	0.000
255	A	268	LEU	0	0.023	0.018	24.563	-0.441	-0.441	0.000	0.000	0.000	0.000
256	A	269	LYS	1	0.909	0.980	23.164	12.053	12.053	0.000	0.000	0.000	0.000
257	A	270	GLY	0	0.003	0.005	21.700	-0.609	-0.609	0.000	0.000	0.000	0.000
258	A	271	ILE	0	-0.060	-0.036	20.477	-0.302	-0.302	0.000	0.000	0.000	0.000
259	A	272	VAL	0	-0.024	-0.031	23.908	0.270	0.270	0.000	0.000	0.000	0.000
260	A	273	GLU	-1	-0.820	-0.896	27.664	-11.205	-11.205	0.000	0.000	0.000	0.000
261	A	274	PHE	0	-0.050	-0.037	29.454	0.299	0.299	0.000	0.000	0.000	0.000
262	A	275	SER	0	0.034	0.029	33.233	-0.146	-0.146	0.000	0.000	0.000	0.000
263	A	276	GLU	-1	-0.914	-0.972	35.337	-8.713	-8.713	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.905	-0.947	37.435	-7.743	-7.743	0.000	0.000	0.000	0.000
265	A	278	PRO	0	-0.054	-0.025	38.925	-0.093	-0.093	0.000	0.000	0.000	0.000
266	A	279	LEU	0	-0.033	-0.002	34.649	0.067	0.067	0.000	0.000	0.000	0.000
267	A	280	VAL	0	-0.021	-0.024	37.721	0.168	0.168	0.000	0.000	0.000	0.000
268	A	281	SER	0	-0.002	-0.004	35.216	-0.222	-0.222	0.000	0.000	0.000	0.000
269	A	282	ILE	0	-0.031	-0.031	33.456	-0.334	-0.334	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.806	-0.899	32.553	-9.145	-9.145	0.000	0.000	0.000	0.000
271	A	284	PHE	0	-0.003	0.003	30.163	-0.365	-0.365	0.000	0.000	0.000	0.000
272	A	285	ASN	0	-0.024	-0.027	28.563	-0.695	-0.695	0.000	0.000	0.000	0.000
273	A	286	THR	0	-0.069	-0.049	23.156	-0.117	-0.117	0.000	0.000	0.000	0.000
274	A	287	ASN	0	-0.018	0.001	24.127	-0.855	-0.855	0.000	0.000	0.000	0.000
275	A	288	THR	0	-0.010	-0.019	19.608	0.034	0.034	0.000	0.000	0.000	0.000
276	A	289	HIS	0	-0.007	0.021	21.739	-0.710	-0.710	0.000	0.000	0.000	0.000
277	A	290	SER	0	-0.048	-0.033	23.551	-0.188	-0.188	0.000	0.000	0.000	0.000
278	A	291	ALA	0	-0.024	-0.020	25.153	0.354	0.354	0.000	0.000	0.000	0.000
279	A	292	ILE	0	-0.016	0.011	27.874	-0.195	-0.195	0.000	0.000	0.000	0.000
280	A	293	ILE	0	-0.025	-0.014	30.961	0.257	0.257	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.788	-0.866	34.284	-8.258	-8.258	0.000	0.000	0.000	0.000
282	A	295	GLY	0	0.031	0.009	37.361	0.192	0.192	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.017	-0.006	39.369	0.248	0.248	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.057	-0.049	40.635	0.262	0.262	0.000	0.000	0.000	0.000
285	A	298	THR	0	-0.086	-0.043	40.048	0.019	0.019	0.000	0.000	0.000	0.000
286	A	299	MET	0	-0.067	-0.027	42.334	0.242	0.242	0.000	0.000	0.000	0.000
287	A	300	VAL	0	0.012	0.008	45.173	-0.113	-0.113	0.000	0.000	0.000	0.000
288	A	301	MET	0	-0.036	-0.013	47.673	0.173	0.173	0.000	0.000	0.000	0.000
289	A	302	GLY	0	-0.001	-0.008	50.926	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	303	ASP	-1	-0.895	-0.944	50.277	-6.165	-6.165	0.000	0.000	0.000	0.000
291	A	304	ARG	1	0.791	0.885	48.056	6.333	6.333	0.000	0.000	0.000	0.000
292	A	305	LYS	1	0.882	0.925	46.840	6.392	6.392	0.000	0.000	0.000	0.000
293	A	306	VAL	0	0.024	0.010	41.851	0.067	0.067	0.000	0.000	0.000	0.000
294	A	307	LYS	1	0.788	0.875	42.398	7.307	7.307	0.000	0.000	0.000	0.000
295	A	308	VAL	0	0.047	0.017	36.651	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.006	0.011	37.952	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	310	ALA	0	0.001	0.001	32.373	-0.115	-0.115	0.000	0.000	0.000	0.000
298	A	311	TRP	0	0.039	0.000	32.509	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	312	TYR	0	0.061	0.012	27.794	-0.358	-0.358	0.000	0.000	0.000	0.000
300	A	313	ASP	-1	-0.636	-0.769	25.726	-12.095	-12.095	0.000	0.000	0.000	0.000
301	A	314	ASN	0	-0.019	-0.008	25.838	-0.126	-0.126	0.000	0.000	0.000	0.000
302	A	315	GLU	-1	-0.812	-0.881	23.690	-12.384	-12.384	0.000	0.000	0.000	0.000
303	A	316	TRP	0	0.005	-0.001	19.511	-0.801	-0.801	0.000	0.000	0.000	0.000
304	A	317	GLY	0	0.102	0.062	20.588	-0.802	-0.802	0.000	0.000	0.000	0.000
305	A	318	TYR	0	-0.080	-0.049	21.041	-0.640	-0.640	0.000	0.000	0.000	0.000
306	A	319	SER	0	-0.020	-0.041	17.917	-0.670	-0.670	0.000	0.000	0.000	0.000
307	A	320	ARG	1	0.834	0.913	12.912	20.260	20.260	0.000	0.000	0.000	0.000
308	A	321	ARG	1	0.784	0.884	16.287	14.671	14.671	0.000	0.000	0.000	0.000
309	A	322	VAL	0	-0.013	-0.006	14.720	-0.534	-0.534	0.000	0.000	0.000	0.000
310	A	323	VAL	0	0.000	-0.001	11.075	-1.223	-1.223	0.000	0.000	0.000	0.000
311	A	324	ASP	-1	-0.769	-0.857	11.923	-20.866	-20.866	0.000	0.000	0.000	0.000
312	A	325	LEU	0	0.008	0.010	13.681	-0.684	-0.684	0.000	0.000	0.000	0.000
313	A	326	VAL	0	-0.047	-0.036	8.767	-0.341	-0.341	0.000	0.000	0.000	0.000
314	A	327	THR	0	-0.037	-0.034	8.961	-2.847	-2.847	0.000	0.000	0.000	0.000
315	A	328	LEU	0	0.012	0.009	10.044	-0.885	-0.885	0.000	0.000	0.000	0.000
316	A	329	VAL	0	-0.022	-0.018	11.339	0.419	0.419	0.000	0.000	0.000	0.000
317	A	330	VAL	0	-0.047	-0.027	5.323	-0.604	-0.604	0.000	0.000	0.000	0.000
318	A	331	ASP	-1	-0.888	-0.947	7.925	-30.918	-30.918	0.000	0.000	0.000	0.000
319	A	332	GLU	-1	-0.852	-0.911	9.220	-17.489	-17.489	0.000	0.000	0.000	0.000
320	A	333	LEU	0	-0.072	-0.038	8.638	1.306	1.306	0.000	0.000	0.000	0.000
321	A	334	ALA	0	-0.014	-0.003	6.659	0.331	0.331	0.000	0.000	0.000	0.000
322	A	335	LYS	1	0.727	0.861	8.365	19.298	19.298	0.000	0.000	0.000	0.000
323	A	336	GLN	-1	-0.984	-0.975	11.540	-17.600	-17.600	0.000	0.000	0.000	0.000

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