FMO DATABASE

FMODB ID: 9L1Y2

Calculation Name: 1W0D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W0D

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKK9

Base Structure: X-ray

Registration Date: 2025-10-03

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	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4780987.277094
FMO2-HF: Nuclear repulsion	4657846.908226
FMO2-HF: Total energy	-123140.368868
FMO2-MP2: Total energy	-123504.27793

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.
-313.697	-307.003	34.887	-15.634	-25.942	-0.144

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 : 0.770 / q_NPA : 0.894

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	2	LYS	1	0.856	0.944	3.210	38.339	40.326	0.213	-0.742	-1.458	-0.004
4	A	3	LEU	0	-0.008	0.005	2.423	-6.877	-4.740	1.921	-1.065	-2.993	-0.010
5	A	4	ALA	0	0.026	0.025	3.340	3.647	3.653	0.045	0.126	-0.177	0.000
24	A	23	LEU	0	0.003	0.000	2.742	-3.047	-1.988	0.914	-0.411	-1.562	-0.001
28	A	27	VAL	0	-0.027	-0.017	2.179	-3.308	-2.483	1.146	-0.541	-1.430	-0.006
29	A	28	PRO	0	0.019	0.024	5.294	-0.037	0.089	-0.001	-0.001	-0.123	0.000
31	A	30	VAL	0	-0.013	0.004	2.242	-3.079	-2.167	2.376	-0.726	-2.561	-0.006
32	A	31	GLN	0	-0.008	-0.011	4.842	2.415	2.503	-0.001	-0.012	-0.074	0.000
62	A	61	ASP	-1	-0.782	-0.891	2.545	-63.130	-61.077	0.634	-1.272	-1.414	-0.010
63	A	62	ALA	0	-0.042	-0.031	3.349	1.457	1.915	0.024	-0.099	-0.382	0.000
64	A	63	ILE	0	-0.015	-0.011	4.537	0.107	0.173	-0.001	-0.010	-0.055	0.000
295	A	294	LEU	0	-0.012	0.002	3.047	-1.457	-2.128	2.595	-0.330	-1.594	0.000
296	A	295	LEU	0	0.008	-0.005	2.369	-7.664	-7.116	1.104	-0.286	-1.367	-0.002
297	A	296	SER	0	-0.027	-0.005	4.761	-4.234	-4.196	-0.001	-0.002	-0.034	0.000
299	A	298	LEU	0	-0.032	-0.019	2.149	-2.513	-2.491	5.843	-1.776	-4.088	-0.012
300	A	299	GLY	0	-0.018	-0.002	3.661	-11.160	-10.749	0.002	-0.243	-0.170	-0.002
301	A	300	GLU	-1	-0.843	-0.907	1.786	-115.504	-118.939	18.075	-8.242	-6.399	-0.091
302	A	301	HIS	0	-0.005	-0.016	5.142	4.841	4.905	-0.001	-0.002	-0.061	0.000
6	A	5	ILE	0	0.005	-0.009	6.746	-0.420	-0.420	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.027	0.011	8.953	1.420	1.420	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.058	0.022	12.163	0.416	0.416	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.010	0.011	14.051	0.488	0.488	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.769	-0.893	17.127	-11.787	-11.787	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.013	-0.001	20.469	-0.238	-0.238	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.025	0.005	20.403	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.014	0.011	17.530	-0.483	-0.483	0.000	0.000	0.000	0.000
14	A	13	PRO	0	-0.021	-0.017	16.140	-0.875	-0.875	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.798	-0.893	16.476	-12.318	-12.318	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.015	0.005	15.538	-0.376	-0.376	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.014	-0.031	11.239	-1.064	-1.064	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.034	-0.010	12.093	-1.158	-1.158	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.800	-0.897	13.382	-16.057	-16.057	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.001	0.005	10.349	-0.843	-0.843	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.018	-0.016	8.375	-1.869	-1.869	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.862	0.926	9.125	14.081	14.081	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.024	0.012	9.513	-0.705	-0.705	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.851	-0.907	6.164	-29.111	-29.111	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.026	-0.008	8.222	-0.318	-0.318	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.073	-0.036	5.631	0.768	0.768	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.032	-0.027	6.678	-2.422	-2.422	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.832	0.894	5.242	22.983	22.983	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.015	-0.014	7.391	2.290	2.290	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.031	-0.017	9.277	-0.360	-0.360	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.047	-0.061	9.724	0.494	0.494	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.925	-0.954	13.778	-13.061	-13.061	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.008	-0.010	14.383	0.163	0.163	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.049	0.023	17.772	-0.117	-0.117	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.009	-0.023	20.540	0.302	0.302	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.842	0.918	16.810	13.760	13.760	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.838	0.924	17.818	13.366	13.366	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.041	0.028	22.200	0.442	0.442	0.000	0.000	0.000	0.000
44	A	43	HIS	1	0.807	0.883	25.010	9.910	9.910	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.000	0.013	24.401	0.301	0.301	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.034	-0.031	23.831	0.102	0.102	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.002	0.014	26.614	0.171	0.171	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.893	-0.943	22.216	-11.834	-11.834	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.035	-0.021	22.331	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.045	0.008	16.363	-0.503	-0.503	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.020	0.027	19.453	0.169	0.169	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.796	-0.887	19.230	-12.695	-12.695	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.036	-0.017	18.796	-0.607	-0.607	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.042	0.016	15.042	-0.649	-0.649	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.012	0.011	14.516	-1.059	-1.059	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.027	-0.016	14.240	-0.990	-0.990	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.853	-0.900	13.214	-17.844	-17.844	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.013	-0.005	10.153	-1.696	-1.696	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.852	0.900	9.242	14.347	14.347	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.078	-0.025	10.378	-0.730	-0.730	0.000	0.000	0.000	0.000
61	A	60	HIS	0	-0.045	-0.007	5.066	-1.476	-1.476	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.023	0.019	6.649	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.044	-0.027	7.976	0.822	0.822	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.022	0.020	11.749	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.005	0.000	14.603	0.328	0.328	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.011	-0.005	16.860	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.005	0.010	19.756	0.255	0.255	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.803	-0.869	23.548	-9.984	-9.984	0.000	0.000	0.000	0.000
72	A	71	PRO	0	0.025	0.016	26.383	0.104	0.104	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.068	-0.042	28.531	0.248	0.248	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.053	-0.039	25.855	0.068	0.068	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.001	0.001	29.116	0.061	0.061	0.000	0.000	0.000	0.000
76	A	75	SER	0	0.068	0.014	29.349	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.045	0.032	27.897	0.102	0.102	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.041	-0.009	26.068	-0.307	-0.307	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.027	0.004	22.131	-0.266	-0.266	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.916	-0.939	21.933	-10.895	-10.895	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.937	0.953	22.808	9.706	9.706	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.014	0.008	23.514	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.027	-0.021	16.595	-0.205	-0.205	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.025	0.009	17.301	-0.519	-0.519	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.026	-0.009	18.675	-0.449	-0.449	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.829	0.915	20.392	12.189	12.189	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.024	0.003	12.926	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.935	0.977	16.108	13.611	13.611	0.000	0.000	0.000	0.000
89	A	88	PHE	0	-0.018	-0.013	17.436	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.897	-0.951	17.641	-13.648	-13.648	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.071	-0.026	11.531	-0.264	-0.264	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.758	-0.847	14.864	-16.018	-16.018	0.000	0.000	0.000	0.000
93	A	92	HIS	0	-0.061	-0.035	11.670	0.326	0.326	0.000	0.000	0.000	0.000
94	A	93	HIS	0	-0.031	-0.042	16.323	0.236	0.236	0.000	0.000	0.000	0.000
95	A	94	ILE	0	-0.028	0.004	16.347	0.796	0.796	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.007	-0.006	16.637	-0.227	-0.227	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.005	-0.003	12.927	0.601	0.601	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.847	0.878	16.549	13.692	13.692	0.000	0.000	0.000	0.000
99	A	98	PRO	0	-0.002	0.000	15.609	0.717	0.717	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.009	0.007	18.889	0.196	0.196	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.909	0.944	18.831	14.814	14.814	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.010	0.014	22.636	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	102	TYR	0	0.005	0.003	17.538	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.022	-0.011	23.883	0.432	0.432	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.034	0.027	25.167	-0.260	-0.260	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.035	-0.002	23.627	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.015	0.002	27.002	0.183	0.183	0.000	0.000	0.000	0.000
108	A	107	SER	0	0.021	-0.007	29.378	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.056	-0.019	30.769	0.286	0.286	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.031	-0.004	32.204	0.307	0.307	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.017	-0.019	34.921	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.005	-0.011	36.745	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.052	-0.012	30.912	-0.166	-0.166	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.045	0.029	31.872	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.014	-0.002	29.248	-0.257	-0.257	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.030	-0.011	25.885	0.080	0.080	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.784	-0.892	21.946	-14.361	-14.361	0.000	0.000	0.000	0.000
118	A	117	PHE	0	0.006	0.007	23.396	0.214	0.214	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.011	-0.011	17.997	-0.589	-0.589	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.001	0.009	20.943	0.440	0.440	0.000	0.000	0.000	0.000
121	A	120	VAL	0	-0.025	-0.010	19.144	-0.821	-0.821	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.799	0.908	20.893	12.900	12.900	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.776	-0.870	21.286	-13.159	-13.159	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.011	0.007	20.304	0.298	0.298	0.000	0.000	0.000	0.000
125	A	124	THR	0	-0.069	-0.069	20.092	0.019	0.019	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.821	-0.899	22.753	-10.492	-10.492	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.033	0.019	26.575	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.011	-0.010	29.546	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.028	-0.029	25.936	0.278	0.278	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.029	-0.014	26.666	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.027	-0.008	28.094	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.048	-0.012	31.204	0.401	0.401	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.067	0.029	33.483	0.040	0.040	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.002	0.010	37.113	0.003	0.003	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.005	0.008	39.272	0.072	0.072	0.000	0.000	0.000	0.000
136	A	135	ILE	0	-0.023	-0.007	42.558	0.067	0.067	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.915	0.946	46.178	5.952	5.952	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.057	0.036	43.311	0.093	0.093	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.000	0.013	46.494	0.078	0.078	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.072	-0.047	48.153	0.188	0.188	0.000	0.000	0.000	0.000
141	A	140	PRO	0	0.014	-0.012	50.515	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	141	ASN	0	-0.055	-0.020	52.320	0.045	0.045	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.855	-0.916	44.147	-6.706	-6.706	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.041	-0.021	45.518	0.024	0.024	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.026	0.012	41.089	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.088	-0.057	40.653	0.049	0.049	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.867	-0.929	34.801	-8.517	-8.517	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.030	-0.028	35.463	0.132	0.132	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.024	-0.029	32.780	-0.341	-0.341	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.011	0.003	31.232	0.185	0.185	0.000	0.000	0.000	0.000
151	A	150	ASN	0	-0.013	-0.009	29.907	0.024	0.024	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.021	-0.033	28.046	0.204	0.204	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.038	0.009	28.889	-0.236	-0.236	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.012	-0.001	22.440	-0.243	-0.243	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.027	0.017	24.166	-0.544	-0.544	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.016	0.001	24.179	-0.484	-0.484	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.981	0.981	24.781	11.778	11.778	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.775	0.875	20.193	14.211	14.211	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.026	0.015	21.033	-0.594	-0.594	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.008	-0.002	22.080	-0.220	-0.220	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.001	0.007	21.795	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.777	-0.852	16.256	-18.952	-18.952	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.002	-0.008	19.117	-0.418	-0.418	0.000	0.000	0.000	0.000
164	A	163	PHE	0	0.048	0.022	21.493	0.103	0.103	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.853	-0.916	17.700	-16.154	-16.154	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.716	0.814	13.424	19.013	19.013	0.000	0.000	0.000	0.000
167	A	166	ALA	0	0.046	0.028	19.070	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.798	0.886	20.960	13.533	13.533	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.906	0.953	15.133	19.602	19.602	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.713	0.859	18.856	14.065	14.065	0.000	0.000	0.000	0.000
171	A	170	ARG	1	0.809	0.885	21.550	12.149	12.149	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.781	0.899	23.683	13.438	13.438	0.000	0.000	0.000	0.000
173	A	172	HIS	0	0.023	0.015	26.090	0.171	0.171	0.000	0.000	0.000	0.000
174	A	173	LEU	0	0.024	0.009	24.715	-0.511	-0.511	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.028	-0.015	27.558	0.612	0.612	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.010	0.011	28.373	-0.288	-0.288	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.005	-0.004	29.512	0.402	0.402	0.000	0.000	0.000	0.000
178	A	177	HIS	0	-0.004	0.002	30.623	0.029	0.029	0.000	0.000	0.000	0.000
179	A	178	LYS	1	0.861	0.930	33.354	8.009	8.009	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.046	0.020	36.065	0.264	0.264	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.017	-0.008	38.428	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.026	-0.010	40.458	0.199	0.199	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.022	0.021	35.553	0.068	0.068	0.000	0.000	0.000	0.000
184	A	183	THR	0	-0.013	-0.005	38.156	-0.243	-0.243	0.000	0.000	0.000	0.000
185	A	184	PHE	0	0.012	0.005	38.879	-0.095	-0.095	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.039	0.029	33.882	-0.141	-0.141	0.000	0.000	0.000	0.000
187	A	186	GLY	0	0.065	0.019	34.269	-0.264	-0.264	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.011	0.002	35.546	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.046	-0.029	31.584	0.034	0.034	0.000	0.000	0.000	0.000
190	A	189	TRP	0	0.023	0.014	25.727	-0.233	-0.233	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.018	-0.015	31.715	-0.208	-0.208	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.964	1.004	33.531	8.591	8.591	0.000	0.000	0.000	0.000
193	A	192	THR	0	-0.016	-0.011	28.421	-0.153	-0.153	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.024	-0.020	28.412	-0.392	-0.392	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.911	-0.959	30.318	-9.240	-9.240	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.926	-0.977	32.057	-9.464	-9.464	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.089	-0.045	25.429	-0.254	-0.254	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.055	0.027	28.291	-0.285	-0.285	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.958	-0.969	30.023	-9.381	-9.381	0.000	0.000	0.000	0.000
200	A	199	CYS	0	-0.097	-0.048	26.441	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.105	-0.067	21.349	-0.398	-0.398	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.043	0.029	27.742	0.122	0.122	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.832	-0.895	25.437	-12.248	-12.248	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.042	-0.022	25.196	-0.179	-0.179	0.000	0.000	0.000	0.000
205	A	204	GLU	-1	-0.924	-0.951	28.426	-8.997	-8.997	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.012	0.000	29.917	-0.316	-0.316	0.000	0.000	0.000	0.000
207	A	206	ALA	0	-0.012	0.002	31.645	0.395	0.395	0.000	0.000	0.000	0.000
208	A	207	TYR	0	0.019	-0.023	32.371	-0.267	-0.267	0.000	0.000	0.000	0.000
209	A	208	GLN	0	-0.003	-0.007	33.038	0.405	0.405	0.000	0.000	0.000	0.000
210	A	209	HIS	0	0.015	0.033	34.421	-0.282	-0.282	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.065	0.020	32.328	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.810	-0.889	34.507	-7.996	-7.996	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.002	-0.008	37.402	0.035	0.035	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.017	0.010	31.964	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	214	THR	0	0.000	-0.012	33.268	-0.201	-0.201	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.013	-0.014	34.333	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	216	HIS	0	-0.023	-0.006	34.528	0.206	0.206	0.000	0.000	0.000	0.000
218	A	217	MET	0	-0.023	0.015	28.261	-0.151	-0.151	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.000	-0.003	32.278	-0.106	-0.106	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.083	-0.061	34.995	0.129	0.129	0.000	0.000	0.000	0.000
221	A	220	ASP	-1	-0.862	-0.926	34.902	-8.766	-8.766	0.000	0.000	0.000	0.000
222	A	221	PRO	0	0.020	0.007	29.747	-0.152	-0.152	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.031	0.015	29.483	-0.365	-0.365	0.000	0.000	0.000	0.000
224	A	223	ARG	1	0.790	0.896	30.117	8.589	8.589	0.000	0.000	0.000	0.000
225	A	224	PHE	0	-0.005	0.005	27.278	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.757	-0.869	23.649	-13.385	-13.385	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.005	-0.001	21.576	-0.593	-0.593	0.000	0.000	0.000	0.000
228	A	227	ILE	0	-0.025	0.002	23.940	0.617	0.617	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.024	0.012	23.732	-0.508	-0.508	0.000	0.000	0.000	0.000
230	A	229	THR	0	-0.029	-0.029	25.238	0.631	0.631	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.760	-0.884	25.675	-10.535	-10.535	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.016	0.006	23.952	-0.203	-0.203	0.000	0.000	0.000	0.000
233	A	232	LEU	0	0.003	0.014	26.224	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	233	PHE	0	-0.007	-0.033	29.261	0.181	0.181	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.066	0.024	25.755	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.808	-0.872	25.361	-11.345	-11.345	0.000	0.000	0.000	0.000
237	A	236	ILE	0	0.016	0.012	26.479	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.018	-0.021	26.312	0.011	0.011	0.000	0.000	0.000	0.000
239	A	238	THR	0	-0.039	-0.034	22.533	-0.275	-0.275	0.000	0.000	0.000	0.000
240	A	239	ASP	-1	-0.821	-0.898	24.237	-11.930	-11.930	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.069	-0.029	26.103	0.156	0.156	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.038	-0.007	24.767	0.101	0.101	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.015	0.011	23.269	-0.191	-0.191	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.033	-0.008	24.684	0.085	0.085	0.000	0.000	0.000	0.000
245	A	244	VAL	0	-0.023	-0.018	27.868	0.158	0.158	0.000	0.000	0.000	0.000
246	A	245	CYS	0	-0.052	0.000	24.080	0.115	0.115	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.055	0.028	25.155	-0.259	-0.259	0.000	0.000	0.000	0.000
248	A	247	GLY	0	-0.042	-0.019	25.919	0.152	0.152	0.000	0.000	0.000	0.000
249	A	248	ILE	0	0.031	-0.005	22.502	-0.388	-0.388	0.000	0.000	0.000	0.000
250	A	249	GLY	0	-0.030	-0.012	21.046	-0.469	-0.469	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.039	-0.014	20.233	-0.283	-0.283	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.019	0.022	19.443	-0.242	-0.242	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.032	0.022	13.987	-0.132	-0.132	0.000	0.000	0.000	0.000
254	A	253	SER	0	-0.049	-0.023	14.924	0.634	0.634	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.032	0.006	12.572	-1.239	-1.239	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.066	-0.027	12.823	1.878	1.878	0.000	0.000	0.000	0.000
257	A	256	ILE	0	0.009	-0.018	11.529	-1.562	-1.562	0.000	0.000	0.000	0.000
258	A	257	ASP	-1	-0.709	-0.802	12.427	-18.272	-18.272	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.017	-0.031	12.754	-1.773	-1.773	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.123	-0.092	14.902	-0.235	-0.235	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.824	0.905	7.856	32.163	32.163	0.000	0.000	0.000	0.000
262	A	261	ALA	0	-0.008	0.017	11.711	-0.977	-0.977	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.041	-0.021	12.135	0.612	0.612	0.000	0.000	0.000	0.000
264	A	263	PRO	0	0.015	0.028	7.130	-0.879	-0.879	0.000	0.000	0.000	0.000
265	A	264	SER	0	0.026	0.010	8.169	3.432	3.432	0.000	0.000	0.000	0.000
266	A	265	MET	0	-0.019	-0.006	7.703	-1.871	-1.871	0.000	0.000	0.000	0.000
267	A	266	PHE	0	-0.044	-0.013	7.508	0.781	0.781	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.791	-0.882	10.496	-16.185	-16.185	0.000	0.000	0.000	0.000
269	A	268	PRO	0	0.010	0.010	13.307	-0.136	-0.136	0.000	0.000	0.000	0.000
270	A	269	VAL	0	-0.007	-0.020	16.027	0.205	0.205	0.000	0.000	0.000	0.000
271	A	270	HIS	0	-0.047	-0.012	18.229	0.366	0.366	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.067	0.030	20.137	-0.324	-0.324	0.000	0.000	0.000	0.000
273	A	272	SER	0	-0.021	-0.044	21.616	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.008	0.009	22.558	0.081	0.081	0.000	0.000	0.000	0.000
275	A	274	PRO	0	0.047	0.009	25.804	0.033	0.033	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.933	-0.959	27.121	-8.879	-8.879	0.000	0.000	0.000	0.000
277	A	276	ILE	0	-0.026	-0.016	25.323	0.200	0.200	0.000	0.000	0.000	0.000
278	A	277	ALA	0	-0.033	-0.005	24.584	-0.264	-0.264	0.000	0.000	0.000	0.000
279	A	278	GLY	0	-0.040	-0.028	24.101	0.338	0.338	0.000	0.000	0.000	0.000
280	A	279	GLN	0	-0.093	-0.045	25.197	0.291	0.291	0.000	0.000	0.000	0.000
281	A	280	GLY	0	0.016	0.019	23.625	0.183	0.183	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.015	-0.008	24.704	0.040	0.040	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.004	0.014	21.359	0.036	0.036	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.734	-0.842	20.739	-13.252	-13.252	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.001	-0.001	16.098	-0.220	-0.220	0.000	0.000	0.000	0.000
286	A	285	THR	0	-0.034	-0.047	15.820	-1.045	-1.045	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.040	0.021	15.698	-0.859	-0.859	0.000	0.000	0.000	0.000
288	A	287	ALA	0	0.027	0.014	13.221	-0.830	-0.830	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.018	0.023	11.485	-1.657	-1.657	0.000	0.000	0.000	0.000
290	A	289	MET	0	-0.007	0.000	10.968	-1.328	-1.328	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.059	-0.041	11.038	-1.336	-1.336	0.000	0.000	0.000	0.000
292	A	291	VAL	0	0.019	0.004	5.975	-1.941	-1.941	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.036	0.027	6.720	-3.781	-3.781	0.000	0.000	0.000	0.000
294	A	293	LEU	0	-0.046	-0.027	8.476	-1.973	-1.973	0.000	0.000	0.000	0.000
298	A	297	HIS	0	-0.010	-0.001	6.923	-0.863	-0.863	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.870	-0.933	8.911	-23.905	-23.905	0.000	0.000	0.000	0.000
304	A	303	ALA	0	-0.012	-0.005	5.906	2.221	2.221	0.000	0.000	0.000	0.000
305	A	304	ALA	0	0.008	-0.010	7.756	2.426	2.426	0.000	0.000	0.000	0.000
306	A	305	ALA	0	0.008	0.009	8.714	2.585	2.585	0.000	0.000	0.000	0.000
307	A	306	ARG	1	0.794	0.872	10.564	24.834	24.834	0.000	0.000	0.000	0.000
308	A	307	VAL	0	0.022	0.013	8.377	1.655	1.655	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.902	-0.957	11.502	-19.286	-19.286	0.000	0.000	0.000	0.000
310	A	309	ARG	1	0.765	0.856	14.171	18.918	18.918	0.000	0.000	0.000	0.000
311	A	310	ALA	0	0.049	0.039	14.364	1.136	1.136	0.000	0.000	0.000	0.000
312	A	311	VAL	0	0.012	-0.001	14.458	1.013	1.013	0.000	0.000	0.000	0.000
313	A	312	GLU	-1	-0.819	-0.884	16.984	-14.486	-14.486	0.000	0.000	0.000	0.000
314	A	313	ALA	0	-0.009	0.001	19.432	0.820	0.820	0.000	0.000	0.000	0.000
315	A	314	HIS	0	0.048	0.046	19.435	0.888	0.888	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.009	-0.014	20.070	0.671	0.671	0.000	0.000	0.000	0.000
317	A	316	ALA	0	-0.025	-0.015	22.897	0.594	0.594	0.000	0.000	0.000	0.000
318	A	317	THR	0	-0.048	-0.038	24.219	0.518	0.518	0.000	0.000	0.000	0.000
319	A	318	ARG	1	0.864	0.954	23.811	11.685	11.685	0.000	0.000	0.000	0.000
320	A	319	GLY	0	-0.009	0.001	26.691	0.334	0.334	0.000	0.000	0.000	0.000
321	A	320	SER	0	-0.049	-0.038	29.437	-0.149	-0.149	0.000	0.000	0.000	0.000
322	A	321	GLU	-1	-0.911	-0.954	28.357	-9.855	-9.855	0.000	0.000	0.000	0.000
323	A	322	ARG	1	0.889	0.936	28.739	8.510	8.510	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.016	0.003	24.414	0.076	0.076	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.003	0.001	25.291	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	THR	0	-0.055	-0.063	19.125	-0.224	-0.224	0.000	0.000	0.000	0.000
327	A	326	SER	0	0.019	0.008	20.041	-0.514	-0.514	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.772	-0.880	20.604	-11.461	-11.461	0.000	0.000	0.000	0.000
329	A	328	VAL	0	-0.047	-0.025	18.851	-0.170	-0.170	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.013	0.007	16.722	-0.542	-0.542	0.000	0.000	0.000	0.000
331	A	330	GLU	-1	-0.965	-0.987	16.759	-13.220	-13.220	0.000	0.000	0.000	0.000
332	A	331	ARG	1	0.823	0.905	19.079	11.546	11.546	0.000	0.000	0.000	0.000
333	A	332	ILE	0	-0.042	-0.011	14.287	-0.177	-0.177	0.000	0.000	0.000	0.000
334	A	333	ALA	0	0.020	-0.008	14.471	-0.582	-0.582	0.000	0.000	0.000	0.000
335	A	334	ALA	0	-0.064	-0.032	15.486	-0.399	-0.399	0.000	0.000	0.000	0.000
336	A	335	ALA	0	-0.054	-0.024	17.350	0.538	0.538	0.000	0.000	0.000	0.000
337	A	336	LEU	-1	-0.881	-0.889	11.287	-19.686	-19.686	0.000	0.000	0.000	0.000

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