FMO DATABASE

FMODB ID: JVNR9

Calculation Name: 3SIM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3SIM

Chain ID: A

ChEMBL ID:

UniProt ID: G1K3S3

Base Structure: X-ray

Registration Date: 2025-10-05

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3813380.9025
FMO2-HF: Nuclear repulsion	3709502.449783
FMO2-HF: Total energy	-103878.452717
FMO2-MP2: Total energy	-104189.898787

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:THR)

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

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.
-91.248	-84.971	18.091	-10.157	-14.21	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.927

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	PHE	0	0.032	0.023	3.854	0.822	2.516	-0.017	-0.749	-0.928	-0.001
26	A	26	ILE	0	-0.055	-0.007	2.207	-16.656	-13.742	2.921	-2.597	-3.238	-0.001
27	A	27	THR	0	-0.012	-0.006	1.909	-15.765	-18.671	12.621	-4.154	-5.562	-0.015
28	A	28	LYS	1	0.928	0.961	3.646	47.222	47.975	0.010	-0.305	-0.457	0.000
249	A	249	GLY	0	-0.011	-0.020	4.259	-9.731	-9.623	-0.001	-0.040	-0.068	0.000
250	A	250	ILE	0	-0.046	-0.016	5.386	5.131	5.186	-0.001	-0.003	-0.050	0.000
273	A	273	LEU	0	-0.057	-0.040	2.639	-3.600	-2.428	0.394	-0.429	-1.136	-0.003
274	A	274	VAL	0	-0.084	-0.043	2.534	-15.112	-12.681	2.161	-1.864	-2.728	-0.023
275	A	275	SER	-1	-0.873	-0.891	3.780	-31.603	-31.547	0.003	-0.016	-0.043	0.000
4	A	4	VAL	0	-0.019	-0.001	6.080	1.555	1.555	0.000	0.000	0.000	0.000
5	A	5	GLU	0	-0.001	-0.032	9.902	0.642	0.642	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.012	-0.019	12.700	0.217	0.217	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.025	-0.019	16.307	0.151	0.151	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.005	-0.005	18.914	0.132	0.132	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.004	0.006	22.151	0.622	0.622	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.010	0.009	22.281	-0.575	-0.575	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.008	0.013	25.695	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.013	-0.021	28.097	0.135	0.135	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.008	-0.015	23.901	0.240	0.240	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.008	-0.012	26.509	0.070	0.070	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.057	-0.017	19.933	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.872	0.913	21.738	12.307	12.307	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.032	-0.008	17.112	-0.338	-0.338	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.003	-0.008	17.018	-0.645	-0.645	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.854	-0.892	19.263	-12.961	-12.961	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	0.004	13.520	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.022	0.027	13.100	-0.377	-0.377	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.008	0.002	9.876	-1.561	-1.561	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.038	0.009	6.742	0.905	0.905	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.006	-0.006	6.904	-2.917	-2.917	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.024	0.012	5.014	-1.706	-1.706	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.069	0.040	5.836	-3.761	-3.761	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.015	-0.019	8.048	2.590	2.590	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.073	0.041	10.944	0.287	0.287	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.035	-0.020	13.907	0.276	0.276	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.030	0.017	16.481	0.545	0.545	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.009	-0.006	19.643	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.041	0.008	22.086	0.284	0.284	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.026	0.000	24.538	0.416	0.416	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.026	0.006	26.670	-0.211	-0.211	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.809	-0.849	29.559	-9.787	-9.787	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.053	0.005	32.477	0.351	0.351	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.002	0.008	34.896	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.010	0.008	35.145	-0.078	-0.078	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.001	0.000	36.193	-0.144	-0.144	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.007	0.021	39.081	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.019	-0.016	40.572	0.154	0.154	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.042	-0.027	36.297	0.071	0.071	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.021	-0.011	38.416	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.023	-0.004	36.302	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.035	-0.043	35.216	0.200	0.200	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.003	-0.009	36.212	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.065	0.030	32.328	0.082	0.082	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.840	0.907	32.422	8.206	8.206	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.019	0.003	27.702	0.113	0.113	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.047	-0.025	31.323	0.156	0.156	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.034	-0.025	27.187	-0.324	-0.324	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.026	-0.017	27.846	0.370	0.370	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.022	0.027	24.517	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.810	-0.893	26.488	-10.158	-10.158	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.056	-0.034	26.630	-0.260	-0.260	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.065	-0.052	28.054	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.023	-0.004	24.366	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.042	-0.022	20.741	-0.449	-0.449	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.069	0.032	23.886	0.036	0.036	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.017	-0.027	23.937	-0.493	-0.493	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.876	-0.918	23.814	-11.582	-11.582	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.007	0.000	22.557	-0.496	-0.496	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.016	0.000	18.912	-0.777	-0.777	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.015	-0.015	19.095	-0.885	-0.885	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.015	-0.007	20.264	-0.432	-0.432	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.013	0.004	15.429	-0.362	-0.362	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.811	0.894	15.112	16.748	16.748	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.067	-0.018	16.032	-0.611	-0.611	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.037	-0.019	17.036	0.177	0.177	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.010	0.004	11.830	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.056	0.025	12.237	-0.966	-0.966	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.045	-0.027	6.415	3.016	3.016	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.008	0.008	8.868	-2.599	-2.599	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.786	0.893	11.242	24.157	24.157	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.021	0.005	13.104	-0.592	-0.592	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.007	0.012	15.762	0.461	0.461	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.011	0.007	17.361	0.345	0.345	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.040	-0.031	19.276	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.046	-0.026	20.892	0.732	0.732	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.017	-0.002	24.208	-0.161	-0.161	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.048	0.025	24.827	0.233	0.233	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.011	0.000	25.748	0.358	0.358	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.047	-0.048	28.298	0.537	0.537	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.007	0.015	29.931	-0.307	-0.307	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.031	0.021	32.296	0.324	0.324	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.043	-0.027	33.875	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.009	-0.005	35.680	0.146	0.146	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.046	0.021	32.928	-0.205	-0.205	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.032	0.002	29.659	0.231	0.231	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.005	0.005	31.176	-0.415	-0.415	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.014	-0.001	29.519	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.004	0.013	32.331	0.211	0.211	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.005	0.002	34.721	-0.145	-0.145	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.016	-0.002	36.649	0.181	0.181	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.025	0.013	38.564	0.124	0.124	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.063	0.029	33.195	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.814	-0.891	34.664	-8.713	-8.713	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.059	-0.038	36.131	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.021	0.009	28.192	-0.229	-0.229	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.031	0.007	30.288	-0.248	-0.248	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.014	0.007	31.696	-0.273	-0.273	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.016	0.000	33.685	0.028	0.028	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.047	0.049	28.990	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.001	-0.004	28.166	-0.328	-0.328	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.025	-0.002	29.374	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.050	-0.041	31.269	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.022	0.007	25.269	-0.171	-0.171	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.010	26.256	-0.507	-0.507	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.962	0.984	27.227	9.524	9.524	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.038	-0.014	25.108	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.026	0.006	21.687	-0.177	-0.177	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.010	0.004	23.662	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.881	0.947	25.883	10.544	10.544	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.017	-0.004	23.507	0.390	0.390	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.002	0.004	21.747	-0.564	-0.564	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.018	0.002	19.262	-0.755	-0.755	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.761	-0.890	15.249	-18.910	-18.910	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.009	-0.004	16.152	-0.587	-0.587	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.042	-0.019	17.181	0.675	0.675	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.710	-0.815	16.707	-18.616	-18.616	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.050	-0.016	18.431	1.013	1.013	0.000	0.000	0.000	0.000
125	A	125	ASP	0	-0.034	-0.059	20.635	-0.428	-0.428	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.039	0.003	22.445	0.286	0.286	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.798	-0.861	23.505	-13.165	-13.165	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.004	0.008	27.188	0.427	0.427	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.045	0.009	26.690	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.004	0.009	32.762	0.065	0.065	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.080	-0.041	35.934	0.228	0.228	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.000	0.004	32.490	0.069	0.069	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.795	-0.856	35.419	-8.885	-8.885	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.899	0.922	30.681	9.329	9.329	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.033	0.021	30.812	-0.534	-0.534	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.008	-0.024	32.225	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.012	-0.001	25.248	-0.169	-0.169	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.015	0.012	27.630	-0.380	-0.380	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.872	-0.948	27.953	-9.525	-9.525	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.102	-0.037	29.781	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.016	0.003	23.844	-0.223	-0.223	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.065	0.026	24.819	-0.469	-0.469	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.814	0.897	25.606	9.150	9.150	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.013	0.013	25.114	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.025	0.010	20.148	-0.148	-0.148	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.020	-0.027	22.707	-0.408	-0.408	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.081	-0.047	24.293	0.184	0.184	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.012	0.006	22.874	0.095	0.095	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.824	0.893	15.978	17.712	17.712	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.909	0.969	21.815	10.763	10.763	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.035	-0.027	25.007	0.340	0.340	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.013	0.017	22.335	0.208	0.208	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.057	-0.023	22.457	-0.199	-0.199	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.030	-0.010	18.385	-0.292	-0.292	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.014	-0.005	14.332	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.065	-0.045	12.695	-1.010	-1.010	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.029	0.009	14.723	1.050	1.050	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.052	-0.025	13.770	-1.036	-1.036	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.024	-0.007	15.755	1.245	1.245	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.039	0.013	16.533	-1.403	-1.403	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.013	0.008	17.975	0.629	0.629	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.037	0.011	19.713	-0.675	-0.675	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.030	0.005	22.317	0.439	0.439	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.022	-0.007	25.166	0.125	0.125	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.019	0.019	24.165	0.327	0.327	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.703	-0.817	22.839	-13.618	-13.618	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.869	-0.916	25.296	-9.772	-9.772	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.017	0.003	27.375	0.061	0.061	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.005	-0.030	21.894	-0.289	-0.289	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.017	-0.010	22.635	-0.451	-0.451	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.003	0.026	24.818	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.029	0.016	22.970	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.023	-0.017	17.836	-0.327	-0.327	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.067	-0.056	22.547	-0.387	-0.387	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.936	-0.962	25.036	-10.560	-10.560	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.014	0.009	23.480	0.109	0.109	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.976	1.000	19.172	13.049	13.049	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.060	-0.035	18.547	-0.806	-0.806	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.033	0.023	18.574	-0.592	-0.592	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.010	0.009	15.991	-0.488	-0.488	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.002	0.012	11.632	0.954	0.954	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.026	-0.013	10.400	-1.244	-1.244	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.007	0.004	12.402	1.606	1.606	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.022	0.009	12.033	-2.875	-2.875	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.000	-0.026	13.879	1.329	1.329	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.030	0.033	15.846	-0.722	-0.722	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.044	-0.029	14.519	1.002	1.002	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.832	0.919	17.528	16.409	16.409	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.010	0.012	20.488	0.561	0.561	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.043	-0.012	20.727	0.307	0.307	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.846	-0.916	24.453	-10.726	-10.726	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.001	0.008	25.155	-0.409	-0.409	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.013	-0.003	26.237	-0.164	-0.164	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.073	-0.050	22.072	0.114	0.114	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.035	0.015	23.488	-0.343	-0.343	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.067	0.016	18.315	-0.270	-0.270	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.915	-0.950	19.907	-13.091	-13.091	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.974	0.987	22.047	10.629	10.629	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.035	0.023	14.739	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.019	0.017	15.616	-0.728	-0.728	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.012	0.018	18.772	-0.257	-0.257	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.038	-0.034	20.228	0.131	0.131	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.003	-0.002	11.513	0.345	0.345	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.005	-0.012	17.323	-0.773	-0.773	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.018	0.017	18.916	0.310	0.310	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.016	-0.007	17.204	0.363	0.363	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.029	0.007	15.601	0.109	0.109	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.056	-0.033	17.339	0.383	0.383	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.793	0.899	21.051	14.098	14.098	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.026	-0.029	18.022	0.372	0.372	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.898	0.948	18.043	12.475	12.475	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.013	0.000	16.990	0.505	0.505	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.008	0.004	15.334	-0.569	-0.569	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.017	-0.008	9.680	0.783	0.783	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.014	0.001	11.596	-0.273	-0.273	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.001	0.018	7.463	-1.901	-1.901	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.003	0.008	9.880	2.556	2.556	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.030	-0.052	11.345	-1.000	-1.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.006	0.005	11.665	0.925	0.925	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.005	-0.003	16.032	-0.333	-0.333	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.043	0.000	16.709	0.093	0.093	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.010	0.015	19.531	0.504	0.504	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.025	-0.020	23.009	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.008	0.000	25.400	0.472	0.472	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.031	-0.025	24.878	-0.473	-0.473	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.036	0.022	23.729	0.375	0.375	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.042	-0.009	21.036	-0.674	-0.674	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.027	-0.012	18.119	0.424	0.424	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.003	-0.004	19.126	-0.762	-0.762	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.029	0.011	14.939	-0.116	-0.116	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.791	-0.874	16.991	-14.385	-14.385	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.815	0.894	19.353	13.161	13.161	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.090	0.045	18.901	0.520	0.520	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.040	-0.004	11.252	-0.606	-0.606	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.074	0.018	10.195	-1.394	-1.394	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.852	-0.896	13.245	-16.972	-16.972	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.018	-0.010	15.223	-0.205	-0.205	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.025	0.004	9.848	-0.708	-0.708	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.001	-0.010	10.178	-2.341	-2.341	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.043	-0.029	11.909	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.042	-0.027	10.984	0.293	0.293	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.791	0.877	5.572	34.670	34.670	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.000	-0.009	9.021	-1.493	-1.493	0.000	0.000	0.000	0.000
244	A	244	LYS	0	0.004	0.026	12.114	1.261	1.261	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.005	0.014	9.829	0.808	0.808	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.801	0.872	10.410	17.932	17.932	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.022	0.004	5.816	0.654	0.654	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.001	-0.002	5.526	-7.529	-7.529	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.017	-0.005	8.173	-1.355	-1.355	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.024	0.010	11.047	1.229	1.229	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.017	-0.003	13.560	-0.105	-0.105	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.038	-0.020	17.234	0.381	0.381	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.040	0.029	16.711	0.274	0.274	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.797	-0.875	18.043	-13.357	-13.357	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.024	-0.015	20.141	0.649	0.649	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.027	-0.020	16.288	0.666	0.666	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.952	1.003	19.391	11.664	11.664	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.090	-0.048	21.982	0.426	0.426	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.060	-0.036	19.539	0.050	0.050	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.904	-0.962	20.111	-13.120	-13.120	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.020	-0.013	15.674	-0.472	-0.472	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.999	1.007	15.151	13.020	13.020	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.005	-0.026	14.273	-0.730	-0.730	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.746	-0.827	11.176	-20.339	-20.339	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.966	-0.964	10.011	-21.214	-21.214	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.903	-0.953	10.455	-20.706	-20.706	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.008	-0.015	8.686	-1.859	-1.859	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.052	-0.054	5.705	-5.804	-5.804	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.015	0.007	5.629	-4.925	-4.925	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.006	0.007	7.030	-1.847	-1.847	0.000	0.000	0.000	0.000

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