FMO DATABASE

FMODB ID: 1Y3QZ

Calculation Name: 4YYF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | formic acid

Ligand 3-letter code: ACT | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4YYF

Chain ID: A

ChEMBL ID:

UniProt ID: A0QPD6

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4636402.403767
FMO2-HF: Nuclear repulsion	4517369.421254
FMO2-HF: Total energy	-119032.982513
FMO2-MP2: Total energy	-119380.529382

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:386:CYS)

Summations of interaction energy for fragment #1(A:386:CYS)

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.
12.995	20.472	3.088	-3.411	-7.159	-0.003

Interaction energy analysis for fragmet #1(A:386:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.119 / q_NPA : -0.053

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	58	LEU	0	0.044	0.033	3.856	2.466	4.331	-0.016	-0.802	-1.049	-0.002
5	A	60	ALA	0	-0.012	-0.013	4.797	1.726	1.772	-0.002	-0.004	-0.042	0.000
6	A	61	LEU	0	-0.019	0.010	4.271	1.002	1.282	0.000	-0.025	-0.255	0.000
62	A	117	ALA	0	0.025	0.022	3.879	0.829	1.082	0.003	-0.094	-0.162	0.000
63	A	118	PRO	0	0.033	0.015	2.981	-4.036	-2.258	0.217	-0.842	-1.154	0.008
64	A	119	LEU	0	-0.015	-0.015	3.515	-3.593	-2.945	0.060	0.030	-0.738	-0.001
329	A	384	LEU	0	0.002	-0.005	2.886	-3.074	-0.467	2.826	-1.674	-3.759	-0.008
4	A	59	ALA	0	0.002	-0.004	6.594	2.322	2.322	0.000	0.000	0.000	0.000
7	A	62	PRO	0	0.033	0.010	6.733	-0.291	-0.291	0.000	0.000	0.000	0.000
8	A	63	ALA	0	0.030	0.015	9.898	0.191	0.191	0.000	0.000	0.000	0.000
9	A	64	ARG	1	0.863	0.903	13.124	-1.332	-1.332	0.000	0.000	0.000	0.000
10	A	65	ASP	-1	-0.793	-0.883	9.300	4.584	4.584	0.000	0.000	0.000	0.000
11	A	66	LYS	1	0.707	0.846	9.604	3.486	3.486	0.000	0.000	0.000	0.000
12	A	67	LEU	0	-0.004	-0.011	11.986	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	68	ALA	0	0.045	0.031	12.620	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	69	GLN	0	0.014	0.007	9.763	-0.272	-0.272	0.000	0.000	0.000	0.000
15	A	70	LEU	0	-0.032	-0.006	12.965	-0.275	-0.275	0.000	0.000	0.000	0.000
16	A	71	LEU	0	-0.024	0.003	16.103	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	72	THR	0	-0.054	-0.050	16.666	0.176	0.176	0.000	0.000	0.000	0.000
18	A	73	VAL	0	0.025	0.010	18.296	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	74	GLY	0	-0.018	-0.006	20.798	0.087	0.087	0.000	0.000	0.000	0.000
20	A	75	VAL	0	0.000	0.013	19.672	0.065	0.065	0.000	0.000	0.000	0.000
21	A	76	THR	0	-0.014	-0.025	23.076	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	77	ASP	-1	-0.807	-0.883	24.019	1.419	1.419	0.000	0.000	0.000	0.000
23	A	78	ALA	0	0.063	0.017	20.801	0.108	0.108	0.000	0.000	0.000	0.000
24	A	79	ALA	0	-0.060	-0.026	20.150	0.258	0.258	0.000	0.000	0.000	0.000
25	A	80	ASP	-1	-0.774	-0.857	20.593	1.716	1.716	0.000	0.000	0.000	0.000
26	A	81	ALA	0	0.024	0.001	18.213	0.140	0.140	0.000	0.000	0.000	0.000
27	A	82	ARG	1	0.814	0.888	16.183	-3.058	-3.058	0.000	0.000	0.000	0.000
28	A	83	ALA	0	0.015	0.015	15.700	0.430	0.430	0.000	0.000	0.000	0.000
29	A	84	VAL	0	0.005	0.003	16.309	0.260	0.260	0.000	0.000	0.000	0.000
30	A	85	VAL	0	-0.003	-0.003	11.549	0.114	0.114	0.000	0.000	0.000	0.000
31	A	86	ALA	0	-0.026	-0.016	11.726	0.740	0.740	0.000	0.000	0.000	0.000
32	A	87	ASP	-1	-0.946	-0.975	12.103	4.194	4.194	0.000	0.000	0.000	0.000
33	A	88	HIS	0	-0.050	-0.038	14.307	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	89	HIS	1	0.783	0.890	9.247	-6.176	-6.176	0.000	0.000	0.000	0.000
35	A	90	VAL	0	-0.001	0.008	11.184	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	91	GLY	0	0.014	0.012	11.998	0.272	0.272	0.000	0.000	0.000	0.000
37	A	92	GLY	0	0.000	-0.005	13.017	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	93	ILE	0	0.007	0.015	15.537	0.089	0.089	0.000	0.000	0.000	0.000
39	A	94	MET	0	-0.043	0.001	18.203	-0.159	-0.159	0.000	0.000	0.000	0.000
40	A	95	ILE	0	0.021	0.012	20.581	0.071	0.071	0.000	0.000	0.000	0.000
41	A	96	GLY	0	0.044	-0.005	23.643	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	97	SER	0	-0.045	-0.030	27.378	0.030	0.030	0.000	0.000	0.000	0.000
43	A	98	TRP	0	-0.042	-0.018	25.184	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	99	THR	0	-0.032	-0.025	23.944	0.027	0.027	0.000	0.000	0.000	0.000
45	A	100	ASP	-1	-0.868	-0.900	26.921	0.998	0.998	0.000	0.000	0.000	0.000
46	A	101	LEU	0	0.009	-0.019	25.790	0.083	0.083	0.000	0.000	0.000	0.000
47	A	102	SER	0	-0.031	-0.027	25.990	0.043	0.043	0.000	0.000	0.000	0.000
48	A	103	MET	0	0.029	0.018	19.829	0.009	0.009	0.000	0.000	0.000	0.000
49	A	104	LEU	0	-0.038	-0.020	21.271	0.110	0.110	0.000	0.000	0.000	0.000
50	A	105	THR	0	-0.102	-0.063	22.701	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	106	ASP	-1	-0.803	-0.874	22.789	1.610	1.610	0.000	0.000	0.000	0.000
52	A	107	GLY	0	0.007	0.010	20.157	0.089	0.089	0.000	0.000	0.000	0.000
53	A	108	SER	0	-0.107	-0.083	18.431	0.257	0.257	0.000	0.000	0.000	0.000
54	A	109	LEU	0	0.031	0.020	16.241	0.290	0.290	0.000	0.000	0.000	0.000
55	A	110	GLY	0	0.023	0.009	15.211	0.162	0.162	0.000	0.000	0.000	0.000
56	A	111	ASP	-1	-0.831	-0.895	13.597	4.054	4.054	0.000	0.000	0.000	0.000
57	A	112	ILE	0	-0.001	0.019	12.835	0.680	0.680	0.000	0.000	0.000	0.000
58	A	113	ALA	0	0.020	0.010	11.372	0.539	0.539	0.000	0.000	0.000	0.000
59	A	114	ALA	0	-0.057	-0.024	9.448	0.065	0.065	0.000	0.000	0.000	0.000
60	A	115	SER	0	-0.061	-0.046	8.026	0.764	0.764	0.000	0.000	0.000	0.000
61	A	116	ALA	0	-0.004	0.021	8.283	1.548	1.548	0.000	0.000	0.000	0.000
65	A	120	PRO	0	-0.018	0.001	5.420	1.085	1.085	0.000	0.000	0.000	0.000
66	A	121	LEU	0	0.053	0.035	7.643	-0.197	-0.197	0.000	0.000	0.000	0.000
67	A	122	ALA	0	-0.034	-0.010	11.045	-0.341	-0.341	0.000	0.000	0.000	0.000
68	A	123	VAL	0	0.024	0.018	14.091	0.172	0.172	0.000	0.000	0.000	0.000
69	A	124	SER	0	-0.002	-0.011	17.039	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	125	VAL	0	0.011	0.003	20.308	0.104	0.104	0.000	0.000	0.000	0.000
71	A	126	ASP	-1	-0.843	-0.933	23.993	0.195	0.195	0.000	0.000	0.000	0.000
72	A	127	GLU	-1	-0.812	-0.875	27.264	0.367	0.367	0.000	0.000	0.000	0.000
73	A	128	GLU	-1	-0.666	-0.801	28.937	0.077	0.077	0.000	0.000	0.000	0.000
74	A	129	GLY	0	0.020	0.014	31.734	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	130	GLY	0	-0.042	-0.032	34.211	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	131	ARG	1	0.772	0.858	36.702	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	132	VAL	0	-0.060	-0.023	31.291	0.036	0.036	0.000	0.000	0.000	0.000
78	A	133	SER	0	-0.054	-0.037	31.733	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	134	ARG	1	0.907	0.943	28.315	-0.352	-0.352	0.000	0.000	0.000	0.000
80	A	135	LEU	0	0.071	0.039	24.732	0.060	0.060	0.000	0.000	0.000	0.000
81	A	136	ALA	0	0.005	0.012	29.286	0.001	0.001	0.000	0.000	0.000	0.000
82	A	137	SER	0	-0.052	-0.036	31.749	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	138	LEU	0	-0.030	-0.005	27.083	0.018	0.018	0.000	0.000	0.000	0.000
84	A	139	ILE	0	0.014	0.009	27.437	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	140	GLY	0	0.009	0.022	30.626	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	141	SER	0	0.011	0.000	33.686	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	142	GLN	0	0.024	0.006	33.774	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	143	PRO	0	0.010	0.005	36.990	0.012	0.012	0.000	0.000	0.000	0.000
89	A	144	SER	0	0.024	0.012	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	145	ALA	0	0.070	0.035	36.413	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	146	ARG	1	0.826	0.908	38.203	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	147	GLU	-1	-0.931	-0.973	41.682	0.040	0.040	0.000	0.000	0.000	0.000
93	A	148	LEU	0	-0.044	-0.010	36.281	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	149	ALA	0	0.035	0.008	40.758	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	150	ARG	1	0.870	0.958	42.389	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	151	THR	0	-0.067	-0.044	43.673	0.002	0.002	0.000	0.000	0.000	0.000
97	A	152	LYS	1	0.804	0.921	40.087	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	153	THR	0	0.026	0.005	42.051	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	154	ALA	0	0.073	0.031	38.421	0.013	0.013	0.000	0.000	0.000	0.000
100	A	155	ASP	-1	-0.888	-0.955	37.193	-0.201	-0.201	0.000	0.000	0.000	0.000
101	A	156	GLU	-1	-0.830	-0.893	36.896	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	157	VAL	0	-0.024	-0.009	35.083	0.026	0.026	0.000	0.000	0.000	0.000
103	A	158	TYR	0	-0.102	-0.060	29.997	0.028	0.028	0.000	0.000	0.000	0.000
104	A	159	GLY	0	0.021	0.010	32.214	0.009	0.009	0.000	0.000	0.000	0.000
105	A	160	ILE	0	-0.025	-0.018	32.726	0.031	0.031	0.000	0.000	0.000	0.000
106	A	161	ALA	0	0.019	0.012	29.981	0.038	0.038	0.000	0.000	0.000	0.000
107	A	162	LEU	0	-0.008	0.015	27.293	0.021	0.021	0.000	0.000	0.000	0.000
108	A	163	ASP	-1	-0.931	-0.976	27.944	0.124	0.124	0.000	0.000	0.000	0.000
109	A	164	ARG	1	0.727	0.846	29.013	-0.184	-0.184	0.000	0.000	0.000	0.000
110	A	165	GLY	0	0.066	0.029	25.298	0.055	0.055	0.000	0.000	0.000	0.000
111	A	166	ARG	1	0.895	0.938	23.956	0.025	0.025	0.000	0.000	0.000	0.000
112	A	167	LYS	1	0.915	0.965	24.148	-0.248	-0.248	0.000	0.000	0.000	0.000
113	A	168	MET	0	-0.025	-0.004	23.031	0.087	0.087	0.000	0.000	0.000	0.000
114	A	169	ARG	1	0.855	0.935	16.372	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	170	ASP	-1	-0.929	-0.954	19.905	0.665	0.665	0.000	0.000	0.000	0.000
116	A	171	LEU	0	-0.065	-0.027	21.707	0.110	0.110	0.000	0.000	0.000	0.000
117	A	172	GLY	0	0.003	0.003	17.803	0.110	0.110	0.000	0.000	0.000	0.000
118	A	173	VAL	0	-0.031	-0.017	17.140	0.070	0.070	0.000	0.000	0.000	0.000
119	A	174	THR	0	-0.013	-0.022	13.984	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	175	VAL	0	-0.069	-0.032	17.366	-0.195	-0.195	0.000	0.000	0.000	0.000
121	A	176	ASP	-1	-0.727	-0.888	19.919	0.298	0.298	0.000	0.000	0.000	0.000
122	A	177	PHE	0	-0.030	-0.008	21.839	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	178	ALA	0	0.016	0.018	25.905	0.004	0.004	0.000	0.000	0.000	0.000
124	A	179	PRO	0	-0.001	-0.007	27.121	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	180	VAL	0	-0.001	-0.001	30.712	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	181	VAL	0	-0.014	-0.025	32.321	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	182	ASP	-1	-0.760	-0.858	34.850	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	183	VAL	0	0.009	0.035	37.438	0.019	0.019	0.000	0.000	0.000	0.000
129	A	184	THR	0	-0.048	-0.045	41.057	0.011	0.011	0.000	0.000	0.000	0.000
130	A	185	ASP	-1	-0.895	-0.946	43.629	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	186	ALA	0	-0.003	0.020	44.624	0.015	0.015	0.000	0.000	0.000	0.000
132	A	187	ALA	0	0.046	0.013	45.892	0.004	0.004	0.000	0.000	0.000	0.000
133	A	188	ALA	0	-0.004	0.001	44.662	0.002	0.002	0.000	0.000	0.000	0.000
134	A	189	ASP	-1	-0.837	-0.906	42.507	0.174	0.174	0.000	0.000	0.000	0.000
135	A	190	THR	0	-0.013	-0.020	42.880	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	191	VAL	0	0.020	0.017	38.005	0.007	0.007	0.000	0.000	0.000	0.000
137	A	192	ILE	0	0.002	0.023	36.611	0.009	0.009	0.000	0.000	0.000	0.000
138	A	193	GLY	0	0.051	0.025	39.350	0.015	0.015	0.000	0.000	0.000	0.000
139	A	194	ASP	-1	-0.844	-0.929	40.671	0.088	0.088	0.000	0.000	0.000	0.000
140	A	195	ARG	1	0.749	0.836	32.738	-0.107	-0.107	0.000	0.000	0.000	0.000
141	A	196	SER	0	-0.040	-0.034	36.851	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	197	PHE	0	0.019	-0.010	34.398	0.013	0.013	0.000	0.000	0.000	0.000
143	A	198	GLY	0	-0.003	-0.007	39.876	0.002	0.002	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.021	-0.011	42.671	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	200	ASP	-1	-0.822	-0.906	44.593	-0.193	-0.193	0.000	0.000	0.000	0.000
146	A	201	PRO	0	0.059	0.014	41.408	0.000	0.000	0.000	0.000	0.000	0.000
147	A	202	ALA	0	-0.013	0.023	40.563	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	203	VAL	0	0.031	0.019	41.051	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	204	VAL	0	-0.018	-0.006	37.205	0.004	0.004	0.000	0.000	0.000	0.000
150	A	205	THR	0	-0.042	-0.048	36.608	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	206	GLU	-1	-0.936	-0.968	36.251	-0.214	-0.214	0.000	0.000	0.000	0.000
152	A	207	TYR	0	-0.042	-0.043	36.611	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	208	ALA	0	0.014	0.012	33.379	0.016	0.016	0.000	0.000	0.000	0.000
154	A	209	GLY	0	0.034	0.009	32.230	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	210	ALA	0	-0.069	-0.033	31.900	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	211	TYR	0	0.025	-0.024	29.485	0.001	0.001	0.000	0.000	0.000	0.000
157	A	212	ALA	0	0.007	-0.008	28.054	0.014	0.014	0.000	0.000	0.000	0.000
158	A	213	ARG	1	0.904	0.962	27.147	0.269	0.269	0.000	0.000	0.000	0.000
159	A	214	GLY	0	0.055	0.022	27.926	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	215	LEU	0	-0.007	-0.003	24.711	0.014	0.014	0.000	0.000	0.000	0.000
161	A	216	ARG	1	0.886	0.953	23.269	0.548	0.548	0.000	0.000	0.000	0.000
162	A	217	ASP	-1	-0.860	-0.905	23.124	-0.432	-0.432	0.000	0.000	0.000	0.000
163	A	218	ALA	0	-0.047	-0.011	23.909	0.025	0.025	0.000	0.000	0.000	0.000
164	A	219	GLY	0	-0.043	-0.023	19.847	0.070	0.070	0.000	0.000	0.000	0.000
165	A	220	VAL	0	-0.039	-0.011	18.899	0.059	0.059	0.000	0.000	0.000	0.000
166	A	221	LEU	0	-0.031	-0.019	18.020	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	222	PRO	0	0.006	0.015	20.739	0.089	0.089	0.000	0.000	0.000	0.000
168	A	223	VAL	0	-0.032	-0.030	22.712	-0.096	-0.096	0.000	0.000	0.000	0.000
169	A	224	LEU	0	-0.017	0.006	25.397	0.048	0.048	0.000	0.000	0.000	0.000
170	A	225	LYS	1	0.812	0.916	28.663	-0.140	-0.140	0.000	0.000	0.000	0.000
171	A	226	HIS	0	0.008	-0.023	30.746	0.042	0.042	0.000	0.000	0.000	0.000
172	A	227	PHE	0	0.060	0.032	30.968	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	228	PRO	0	-0.040	-0.039	32.852	0.026	0.026	0.000	0.000	0.000	0.000
174	A	229	GLY	0	0.078	0.016	35.402	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	230	HIS	0	0.000	0.007	35.745	0.033	0.033	0.000	0.000	0.000	0.000
176	A	231	GLY	0	-0.041	0.000	38.120	0.022	0.022	0.000	0.000	0.000	0.000
177	A	232	HIS	1	0.872	0.916	40.433	0.154	0.154	0.000	0.000	0.000	0.000
178	A	233	ALA	0	-0.014	0.001	40.603	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	234	SER	0	-0.015	-0.013	42.681	0.013	0.013	0.000	0.000	0.000	0.000
180	A	235	GLY	0	0.007	0.003	43.552	0.011	0.011	0.000	0.000	0.000	0.000
181	A	236	ASP	-1	-0.800	-0.892	38.693	0.134	0.134	0.000	0.000	0.000	0.000
182	A	237	SER	0	0.035	0.003	36.483	0.021	0.021	0.000	0.000	0.000	0.000
183	A	238	HIS	1	0.884	0.914	33.195	-0.182	-0.182	0.000	0.000	0.000	0.000
184	A	239	THR	0	-0.030	-0.013	37.193	0.021	0.021	0.000	0.000	0.000	0.000
185	A	240	GLY	0	0.054	0.026	40.287	0.010	0.010	0.000	0.000	0.000	0.000
186	A	241	GLY	0	-0.003	0.008	40.074	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	242	VAL	0	-0.035	-0.002	39.558	0.001	0.001	0.000	0.000	0.000	0.000
188	A	243	THR	0	0.009	-0.002	41.306	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	244	THR	0	0.023	0.000	39.598	0.013	0.013	0.000	0.000	0.000	0.000
190	A	245	PRO	0	0.020	0.003	42.867	0.000	0.000	0.000	0.000	0.000	0.000
191	A	246	PRO	0	0.015	0.012	43.901	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	247	LEU	0	0.043	0.027	39.599	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	248	ASP	-1	-0.904	-0.957	43.138	-0.262	-0.262	0.000	0.000	0.000	0.000
194	A	249	VAL	0	0.013	0.001	45.790	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	250	LEU	0	-0.017	-0.006	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	251	MET	0	-0.050	-0.017	39.270	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	252	GLY	0	-0.034	-0.008	42.474	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	253	ASP	-1	-0.858	-0.940	43.454	-0.173	-0.173	0.000	0.000	0.000	0.000
199	A	254	ASP	-1	-0.838	-0.911	39.228	-0.182	-0.182	0.000	0.000	0.000	0.000
200	A	255	LEU	0	0.005	-0.010	36.080	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	256	VAL	0	-0.049	-0.015	37.139	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	257	PRO	0	0.006	0.004	35.872	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	258	TYR	0	0.012	0.000	31.081	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	259	ARG	1	0.849	0.935	32.971	0.350	0.350	0.000	0.000	0.000	0.000
205	A	260	THR	0	-0.011	-0.007	34.385	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	261	LEU	0	0.005	0.014	30.979	-0.050	-0.050	0.000	0.000	0.000	0.000
207	A	262	THR	0	0.014	-0.010	28.375	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	263	GLY	0	-0.006	0.001	27.651	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	264	GLN	0	-0.069	-0.030	28.143	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	265	ALA	0	0.007	0.017	22.795	0.038	0.038	0.000	0.000	0.000	0.000
211	A	266	PRO	0	0.007	-0.003	19.957	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	267	VAL	0	0.006	-0.004	22.007	0.113	0.113	0.000	0.000	0.000	0.000
213	A	268	ALA	0	-0.016	0.011	21.289	-0.123	-0.123	0.000	0.000	0.000	0.000
214	A	269	VAL	0	-0.012	0.002	23.376	0.053	0.053	0.000	0.000	0.000	0.000
215	A	270	MET	0	0.000	0.014	25.103	0.002	0.002	0.000	0.000	0.000	0.000
216	A	271	VAL	0	-0.036	-0.009	27.200	0.001	0.001	0.000	0.000	0.000	0.000
217	A	272	GLY	0	0.057	0.021	29.871	0.056	0.056	0.000	0.000	0.000	0.000
218	A	273	HIS	1	0.791	0.870	29.844	-0.100	-0.100	0.000	0.000	0.000	0.000
219	A	274	MET	0	0.010	0.021	34.627	0.023	0.023	0.000	0.000	0.000	0.000
220	A	275	GLN	0	-0.048	-0.008	37.424	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	276	VAL	0	0.068	0.025	38.098	0.006	0.006	0.000	0.000	0.000	0.000
222	A	277	PRO	0	0.022	0.012	41.148	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	278	GLY	0	0.013	0.000	43.879	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	279	LEU	0	-0.053	-0.021	36.287	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	280	THR	0	-0.003	-0.025	36.558	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	281	GLY	0	-0.013	0.012	39.105	0.011	0.011	0.000	0.000	0.000	0.000
227	A	282	SER	0	0.013	0.004	41.969	0.008	0.008	0.000	0.000	0.000	0.000
228	A	283	ASP	-1	-0.865	-0.919	36.229	-0.153	-0.153	0.000	0.000	0.000	0.000
229	A	284	PRO	0	-0.022	-0.010	34.189	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	285	ALA	0	0.013	0.004	34.302	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	286	SER	0	-0.004	0.001	29.261	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	287	LEU	0	-0.049	-0.012	29.293	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	288	SER	0	0.047	0.037	31.449	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	289	PRO	0	0.066	0.014	30.648	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	290	ALA	0	-0.035	0.002	31.656	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	291	VAL	0	0.005	0.007	32.161	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	292	TYR	0	0.028	-0.002	26.887	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	293	ASN	0	0.014	0.006	29.746	-0.108	-0.108	0.000	0.000	0.000	0.000
239	A	294	LEU	0	-0.030	0.014	31.422	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	295	LEU	0	0.004	0.010	27.948	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	296	ARG	1	0.774	0.859	22.957	0.891	0.891	0.000	0.000	0.000	0.000
242	A	297	SER	0	-0.050	-0.046	28.886	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	298	GLY	0	0.029	0.021	32.064	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.019	-0.013	33.756	0.041	0.041	0.000	0.000	0.000	0.000
245	A	300	TYR	0	-0.038	-0.031	31.739	0.060	0.060	0.000	0.000	0.000	0.000
246	A	301	GLY	0	0.004	0.005	37.148	0.035	0.035	0.000	0.000	0.000	0.000
247	A	302	GLY	0	0.000	-0.005	35.048	0.024	0.024	0.000	0.000	0.000	0.000
248	A	303	PRO	0	-0.023	0.009	31.003	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	304	GLY	0	0.041	0.031	30.132	0.032	0.032	0.000	0.000	0.000	0.000
250	A	305	PHE	0	-0.021	-0.013	24.071	-0.104	-0.104	0.000	0.000	0.000	0.000
251	A	306	GLY	0	0.005	-0.007	23.744	0.000	0.000	0.000	0.000	0.000	0.000
252	A	307	GLY	0	0.009	0.014	21.446	-0.149	-0.149	0.000	0.000	0.000	0.000
253	A	308	LEU	0	0.013	0.016	17.434	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	309	VAL	0	-0.024	-0.020	20.859	0.099	0.099	0.000	0.000	0.000	0.000
255	A	310	TYR	0	0.048	0.023	18.531	0.023	0.023	0.000	0.000	0.000	0.000
256	A	311	THR	0	-0.006	-0.003	23.614	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	312	ASP	-1	-0.808	-0.913	25.863	0.167	0.167	0.000	0.000	0.000	0.000
258	A	313	ASP	-1	-0.728	-0.858	27.489	0.414	0.414	0.000	0.000	0.000	0.000
259	A	314	LEU	0	-0.044	-0.020	25.556	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	315	SER	0	-0.075	-0.040	28.053	0.023	0.023	0.000	0.000	0.000	0.000
261	A	316	SER	0	-0.039	-0.040	29.983	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	317	MET	0	-0.075	-0.018	32.434	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	318	GLY	0	0.071	0.029	34.545	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	319	ALA	0	-0.077	-0.038	36.054	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	320	ILE	0	-0.047	-0.024	31.012	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	321	ASN	0	0.002	-0.015	33.536	-0.039	-0.039	0.000	0.000	0.000	0.000
267	A	322	GLN	0	-0.047	-0.018	35.047	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	323	ARG	1	0.761	0.875	36.819	0.016	0.016	0.000	0.000	0.000	0.000
269	A	324	TYR	0	0.011	0.007	32.665	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	325	GLY	0	0.044	0.031	32.128	0.031	0.031	0.000	0.000	0.000	0.000
271	A	326	VAL	0	0.065	0.022	25.906	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	327	ALA	0	0.044	0.018	25.934	-0.029	-0.029	0.000	0.000	0.000	0.000
273	A	328	ASP	-1	-0.878	-0.921	26.888	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	329	ALA	0	-0.008	-0.008	28.948	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	330	VAL	0	0.035	0.009	22.256	-0.070	-0.070	0.000	0.000	0.000	0.000
276	A	331	LEU	0	-0.020	0.002	24.660	-0.082	-0.082	0.000	0.000	0.000	0.000
277	A	332	ARG	1	0.906	0.933	25.943	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	333	ALA	0	0.014	0.008	25.387	-0.070	-0.070	0.000	0.000	0.000	0.000
279	A	334	LEU	0	-0.037	-0.015	20.293	-0.092	-0.092	0.000	0.000	0.000	0.000
280	A	335	GLN	0	-0.075	-0.053	23.856	-0.083	-0.083	0.000	0.000	0.000	0.000
281	A	336	ALA	0	-0.069	-0.020	26.304	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	337	GLY	0	0.032	0.014	24.649	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	338	ALA	0	-0.036	-0.017	24.327	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.740	-0.838	19.191	-1.101	-1.101	0.000	0.000	0.000	0.000
285	A	340	ASN	0	-0.011	0.012	16.945	0.102	0.102	0.000	0.000	0.000	0.000
286	A	341	ALA	0	0.004	0.007	20.132	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	342	LEU	0	0.008	0.018	21.366	0.141	0.141	0.000	0.000	0.000	0.000
288	A	343	TRP	0	-0.027	-0.060	20.908	-0.088	-0.088	0.000	0.000	0.000	0.000
289	A	344	ILE	0	0.008	0.003	24.013	0.082	0.082	0.000	0.000	0.000	0.000
290	A	345	THR	0	-0.023	-0.021	25.245	0.000	0.000	0.000	0.000	0.000	0.000
291	A	346	THR	0	0.007	-0.030	20.872	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	347	ALA	0	-0.015	-0.002	22.150	0.082	0.082	0.000	0.000	0.000	0.000
293	A	348	GLU	-1	-0.847	-0.903	24.671	0.855	0.855	0.000	0.000	0.000	0.000
294	A	349	VAL	0	0.026	0.025	17.777	-0.072	-0.072	0.000	0.000	0.000	0.000
295	A	350	PRO	0	-0.004	0.003	20.255	-0.046	-0.046	0.000	0.000	0.000	0.000
296	A	351	ALA	0	0.058	0.027	21.244	-0.095	-0.095	0.000	0.000	0.000	0.000
297	A	352	VAL	0	-0.040	-0.025	21.069	-0.150	-0.150	0.000	0.000	0.000	0.000
298	A	353	LEU	0	-0.010	0.000	16.482	-0.155	-0.155	0.000	0.000	0.000	0.000
299	A	354	ASP	-1	-0.833	-0.898	20.112	0.836	0.836	0.000	0.000	0.000	0.000
300	A	355	ARG	1	0.774	0.855	22.700	-0.161	-0.161	0.000	0.000	0.000	0.000
301	A	356	LEU	0	0.008	-0.001	19.978	-0.142	-0.142	0.000	0.000	0.000	0.000
302	A	357	GLU	-1	-0.848	-0.925	17.258	0.536	0.536	0.000	0.000	0.000	0.000
303	A	358	GLN	0	-0.051	-0.034	20.319	-0.180	-0.180	0.000	0.000	0.000	0.000
304	A	359	ALA	0	-0.001	0.008	23.388	-0.080	-0.080	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.032	-0.007	17.264	-0.109	-0.109	0.000	0.000	0.000	0.000
306	A	361	ALA	0	-0.056	-0.023	21.493	-0.105	-0.105	0.000	0.000	0.000	0.000
307	A	362	SER	0	-0.056	-0.059	23.270	-0.055	-0.055	0.000	0.000	0.000	0.000
308	A	363	GLY	0	-0.010	0.004	24.722	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	364	GLU	-1	-0.827	-0.842	25.709	-0.176	-0.176	0.000	0.000	0.000	0.000
310	A	365	LEU	0	0.025	0.018	20.524	0.005	0.005	0.000	0.000	0.000	0.000
311	A	366	ASN	0	-0.005	-0.003	21.783	-0.200	-0.200	0.000	0.000	0.000	0.000
312	A	367	GLN	0	0.038	-0.004	14.351	0.265	0.265	0.000	0.000	0.000	0.000
313	A	368	GLY	0	0.032	0.012	17.127	-0.181	-0.181	0.000	0.000	0.000	0.000
314	A	369	ALA	0	-0.031	-0.014	18.789	-0.106	-0.106	0.000	0.000	0.000	0.000
315	A	370	VAL	0	0.046	0.024	14.660	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	371	ASP	-1	-0.786	-0.878	13.033	-2.988	-2.988	0.000	0.000	0.000	0.000
317	A	372	ALA	0	-0.013	-0.005	14.613	-0.227	-0.227	0.000	0.000	0.000	0.000
318	A	373	SER	0	-0.002	-0.021	17.157	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	374	LEU	0	-0.002	0.019	9.808	0.168	0.168	0.000	0.000	0.000	0.000
320	A	375	GLN	0	-0.047	-0.033	12.575	-0.086	-0.086	0.000	0.000	0.000	0.000
321	A	376	ARG	1	0.807	0.898	13.597	1.363	1.363	0.000	0.000	0.000	0.000
322	A	377	ASN	0	-0.025	-0.036	13.701	0.311	0.311	0.000	0.000	0.000	0.000
323	A	378	ALA	0	-0.012	-0.005	9.972	0.264	0.264	0.000	0.000	0.000	0.000
324	A	379	ALA	0	-0.043	-0.022	11.406	-0.115	-0.115	0.000	0.000	0.000	0.000
325	A	380	VAL	0	-0.045	-0.012	13.933	0.073	0.073	0.000	0.000	0.000	0.000
326	A	381	LYS	1	0.779	0.894	9.498	-0.353	-0.353	0.000	0.000	0.000	0.000
327	A	382	GLY	0	0.005	0.003	8.754	-0.386	-0.386	0.000	0.000	0.000	0.000
328	A	383	PRO	0	-0.023	-0.032	5.556	0.095	0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:386:CYS)