FMO DATABASE

FMODB ID: 4G7NN

Calculation Name: 1UW6-A-Xray549

Preferred Name: Acetylcholine-binding protein

Target Type: SINGLE PROTEIN

Ligand Name: (s)-3-(1-methylpyrrolidin-2-yl)pyridine

Ligand 3-letter code: NCT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UW6

Chain ID: A

ChEMBL ID: CHEMBL6084

UniProt ID: P58154

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2343637.153933
FMO2-HF: Nuclear repulsion	2260677.60941
FMO2-HF: Total energy	-82959.544522
FMO2-MP2: Total energy	-83202.294395

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:0:GLU)

Summations of interaction energy for fragment #1(A:0:GLU)

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.
-20.299	-13.948	6.389	-5.314	-7.424	-0.04

Interaction energy analysis for fragmet #1(A:0:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.175 / q_NPA : -0.092

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	ASP	-1	-0.773	-0.886	3.092	11.915	13.994	0.258	-0.722	-1.614	-0.004
4	A	3	ARG	1	0.954	0.947	4.744	-9.244	-9.206	-0.001	-0.005	-0.032	0.000
6	A	5	ASP	-1	-0.815	-0.907	5.162	-5.713	-5.721	-0.001	-0.004	0.013	0.000
68	A	67	SER	0	0.058	0.028	5.181	-4.838	-4.835	-0.001	-0.002	0.000	0.000
70	A	69	HIS	0	0.008	0.007	3.328	3.302	4.037	0.030	-0.158	-0.606	-0.001
71	A	70	SER	0	-0.004	-0.004	1.979	-13.637	-10.644	6.094	-4.271	-4.816	-0.035
72	A	71	PRO	0	-0.011	-0.001	3.778	-1.344	-0.833	0.010	-0.152	-0.369	0.000
5	A	4	ALA	0	-0.017	0.002	8.266	-1.042	-1.042	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.051	-0.021	6.122	-0.498	-0.498	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.004	-0.006	9.484	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.038	-0.006	11.707	0.225	0.225	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.005	-0.012	8.946	0.610	0.610	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.026	0.034	13.032	0.171	0.171	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.924	0.963	15.209	0.643	0.643	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.063	-0.032	16.261	0.360	0.360	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.080	-0.049	15.392	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.017	-0.010	18.177	0.044	0.044	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.932	0.949	20.089	1.359	1.359	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.033	0.023	23.676	0.016	0.016	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.904	-0.957	25.575	-0.627	-0.627	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.109	-0.061	25.933	0.021	0.021	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.035	0.031	26.253	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.010	0.028	23.265	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.022	-0.028	25.086	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.020	-0.026	22.384	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.859	0.914	22.895	1.675	1.675	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.886	-0.944	29.250	-0.907	-0.907	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.921	0.981	29.654	0.912	0.912	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.023	0.031	30.582	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.040	-0.018	26.434	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.001	0.002	28.569	0.066	0.066	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.022	-0.020	27.912	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.015	-0.002	28.324	0.044	0.044	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.010	-0.016	29.733	0.016	0.016	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.012	0.006	31.901	0.020	0.020	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.015	-0.001	32.824	0.019	0.019	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.875	0.941	31.418	-0.142	-0.142	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.057	0.019	35.060	0.016	0.016	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.007	0.008	34.002	0.022	0.022	0.000	0.000	0.000	0.000
38	A	37	ASN	0	0.006	-0.022	37.956	0.007	0.007	0.000	0.000	0.000	0.000
39	A	38	ILE	0	0.030	0.039	41.448	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.056	-0.016	42.124	0.016	0.016	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.957	-0.996	46.213	0.122	0.122	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.025	0.008	48.678	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.011	-0.003	51.360	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.804	-0.920	54.541	0.058	0.058	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.069	-0.026	56.812	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.076	-0.058	54.550	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.005	0.018	53.947	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.854	-0.916	50.649	0.026	0.026	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.007	-0.005	46.032	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.834	-0.888	43.971	0.135	0.135	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.023	0.011	40.661	0.018	0.018	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.003	-0.011	36.777	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.027	0.007	35.227	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	TRP	0	0.008	0.006	30.269	0.016	0.016	0.000	0.000	0.000	0.000
55	A	54	GLN	0	0.013	0.005	31.709	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	GLN	0	0.007	-0.001	27.482	0.008	0.008	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.030	-0.021	27.769	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.007	-0.013	24.090	0.054	0.054	0.000	0.000	0.000	0.000
59	A	58	TRP	0	0.013	-0.001	23.163	0.070	0.070	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.014	-0.015	21.050	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.824	-0.912	20.144	-1.542	-1.542	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.908	0.948	16.395	2.152	2.152	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.095	-0.066	16.628	-0.378	-0.378	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.009	0.003	15.639	-0.243	-0.243	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.015	0.008	13.075	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	65	TRP	0	-0.057	-0.036	6.310	-0.609	-0.609	0.000	0.000	0.000	0.000
67	A	66	ASN	0	0.011	0.015	5.926	0.990	0.990	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.067	-0.044	6.195	1.255	1.255	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.828	-0.924	6.896	-1.074	-1.074	0.000	0.000	0.000	0.000
74	A	73	GLN	0	0.030	0.034	9.901	-0.466	-0.466	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.059	-0.025	10.402	1.027	1.027	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.005	-0.002	13.029	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.028	0.018	15.480	0.121	0.121	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.000	-0.006	17.966	0.013	0.013	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.062	0.030	21.482	-0.150	-0.150	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.033	-0.008	23.879	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.081	-0.041	19.796	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.031	0.029	18.439	-0.190	-0.190	0.000	0.000	0.000	0.000
83	A	82	TRP	0	0.048	0.044	22.207	0.073	0.073	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.038	-0.032	24.223	0.025	0.025	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.001	0.015	26.789	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.751	-0.822	29.927	-0.366	-0.366	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.046	-0.027	32.037	0.013	0.013	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.007	0.000	34.829	0.029	0.029	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.034	0.007	38.257	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	89	TYR	0	-0.053	-0.047	40.366	0.012	0.012	0.000	0.000	0.000	0.000
91	A	90	ASN	0	-0.039	-0.027	43.940	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.007	0.004	42.416	0.021	0.021	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.027	-0.014	44.541	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	93	SER	0	-0.044	-0.020	42.272	0.013	0.013	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.972	0.987	39.917	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	95	PRO	0	0.018	0.017	36.154	0.019	0.019	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.925	-0.964	37.076	0.189	0.189	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.033	-0.024	30.555	0.020	0.020	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.016	-0.007	33.309	0.023	0.023	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.015	0.017	27.850	0.049	0.049	0.000	0.000	0.000	0.000
101	A	100	PRO	0	-0.007	-0.023	24.777	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.029	0.024	25.817	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.048	-0.028	20.193	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.043	0.025	21.149	0.038	0.038	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.830	0.906	14.438	-1.337	-1.337	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.042	0.016	14.927	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	106	VAL	0	0.016	0.003	14.066	0.321	0.321	0.000	0.000	0.000	0.000
108	A	107	SER	0	0.000	-0.006	9.687	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.880	-0.945	11.655	-2.333	-2.333	0.000	0.000	0.000	0.000
110	A	109	GLY	0	-0.011	-0.024	14.432	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.866	-0.901	16.550	-0.830	-0.830	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.030	-0.012	18.044	0.080	0.080	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.013	0.008	20.625	0.051	0.051	0.000	0.000	0.000	0.000
114	A	113	TYR	0	-0.008	-0.010	22.188	0.110	0.110	0.000	0.000	0.000	0.000
115	A	114	MET	0	0.032	0.011	24.767	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.034	0.015	27.189	0.082	0.082	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.035	0.004	29.207	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	117	ILE	0	-0.024	-0.013	32.112	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.849	0.910	35.142	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.045	-0.042	38.799	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.972	1.001	41.153	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.020	0.000	40.162	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	122	SER	0	0.008	0.024	46.272	0.008	0.008	0.000	0.000	0.000	0.000
124	A	123	CYS	0	-0.055	-0.020	46.741	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.840	-0.896	50.207	0.016	0.016	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.001	-0.001	51.478	0.009	0.009	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.083	-0.063	53.642	0.010	0.010	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.041	0.018	56.076	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.013	0.022	52.015	0.009	0.009	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.869	-0.929	54.415	0.138	0.138	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.054	-0.045	56.418	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.869	-0.937	55.784	0.130	0.130	0.000	0.000	0.000	0.000
133	A	132	SER	0	0.002	0.005	54.772	0.005	0.005	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.007	0.011	52.745	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	ALA	0	-0.027	0.021	52.036	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.000	-0.016	48.723	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.847	0.907	45.861	0.075	0.075	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.010	0.012	40.824	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.822	0.914	42.090	0.172	0.172	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.006	-0.001	35.987	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.057	0.027	37.306	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.039	-0.032	35.069	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	TRP	0	-0.019	-0.006	36.610	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.084	-0.068	36.039	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.832	0.895	33.522	0.547	0.547	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.024	0.013	36.709	0.042	0.042	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.032	-0.007	36.839	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.791	0.881	36.408	0.528	0.528	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.886	-0.914	33.373	-0.665	-0.665	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.037	-0.023	31.372	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.053	-0.019	32.569	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.043	-0.016	32.739	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.819	-0.890	32.552	-0.390	-0.390	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.017	0.014	33.338	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.015	-0.011	29.925	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.004	-0.011	33.197	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.831	-0.900	29.398	0.112	0.112	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.072	-0.055	33.126	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.006	0.023	33.464	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.839	-0.918	35.652	0.211	0.211	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.837	-0.927	37.658	0.151	0.151	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.081	-0.057	39.225	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.928	-0.945	33.012	0.439	0.439	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.092	-0.071	31.160	0.046	0.046	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.006	0.009	35.720	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.049	-0.024	39.296	0.024	0.024	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.044	0.012	41.067	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.042	-0.034	41.027	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.018	0.017	44.261	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.896	0.943	46.017	-0.180	-0.180	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.005	-0.007	47.120	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.824	-0.905	46.429	0.210	0.210	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.017	-0.004	41.606	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.071	-0.026	45.799	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.869	-0.945	44.856	0.058	0.058	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.032	0.001	39.884	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.038	0.037	41.673	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.012	-0.023	36.390	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.895	0.962	41.639	0.127	0.127	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.810	0.901	36.312	0.365	0.365	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.084	-0.056	41.188	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.015	-0.003	41.735	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.010	0.000	43.512	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.007	0.020	45.047	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.060	0.029	43.803	0.032	0.032	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.006	-0.015	48.836	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.061	-0.026	45.230	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.005	-0.001	46.357	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.802	-0.870	42.162	-0.458	-0.458	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.000	0.005	43.446	0.019	0.019	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.026	0.001	39.911	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.808	-0.903	37.033	-0.376	-0.376	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.833	-0.920	39.251	-0.189	-0.189	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.039	0.013	36.549	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.852	-0.910	39.800	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.018	0.003	38.471	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.038	-0.028	41.817	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.013	0.020	42.888	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.054	-0.036	45.002	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.005	-0.012	46.842	0.019	0.019	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.836	0.896	48.783	-0.156	-0.156	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.787	0.875	50.390	-0.117	-0.117	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.878	0.946	46.201	-0.257	-0.257	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.033	0.013	52.735	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.895	0.934	54.872	-0.136	-0.136	0.000	0.000	0.000	0.000
206	A	207	SER	-1	-0.949	-0.956	55.138	0.213	0.213	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLU)