FMO DATABASE

FMODB ID: 246RR

Calculation Name: 2CL5-A-Xray547

Preferred Name: Catechol O-methyltransferase

Target Type: SINGLE PROTEIN

Ligand Name: s-adenosylmethionine | (3,4-dihydroxy-2-nitrophenyl)(phenyl)methanone | 2-(n-morpholino)-ethanesulfonic acid | (r,r)-2,3-butanediol

Ligand 3-letter code: SAM | BIE | MES | BU3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CL5

Chain ID: A

ChEMBL ID: CHEMBL2372

UniProt ID: P22734

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2640090.730321
FMO2-HF: Nuclear repulsion	2554478.884895
FMO2-HF: Total energy	-85611.845426
FMO2-MP2: Total energy	-85856.777523

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-35.226	-34.281	-0.006	-0.394	-0.545	-0.001

Interaction energy analysis for fragmet #1(A:2:GLY)

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 : 0.919

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	4	THR	0	-0.016	-0.015	3.827	-0.944	-0.203	-0.005	-0.276	-0.460	-0.001
6	A	7	GLN	0	-0.035	-0.028	3.882	1.469	1.673	-0.001	-0.118	-0.085	0.000
4	A	5	LYS	1	0.864	0.921	6.638	24.914	24.914	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.754	-0.865	9.301	-30.196	-30.196	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.764	0.858	7.263	35.040	35.040	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.027	0.022	11.128	2.002	2.002	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.006	0.010	11.667	1.394	1.394	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.862	0.904	7.692	35.932	35.932	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.007	0.004	13.677	1.537	1.537	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.024	0.006	16.604	1.304	1.304	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.023	-0.024	13.852	0.033	0.033	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.060	-0.006	17.307	0.387	0.387	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.098	-0.065	19.167	1.335	1.335	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.022	0.012	21.498	0.705	0.705	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.933	0.959	23.290	10.966	10.966	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.001	-0.005	22.927	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.006	0.003	24.707	0.538	0.538	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.869	-0.929	26.412	-10.633	-10.633	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.021	-0.007	25.928	-0.418	-0.418	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.015	-0.004	26.426	-0.269	-0.269	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.004	-0.004	26.156	-0.278	-0.278	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.008	-0.013	21.143	-0.530	-0.530	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.023	0.000	22.455	-0.656	-0.656	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.823	-0.901	23.816	-11.383	-11.383	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.013	0.017	21.070	-0.151	-0.151	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.019	-0.001	18.728	-0.717	-0.717	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.723	-0.822	20.347	-13.605	-13.605	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.040	-0.015	22.834	0.264	0.264	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.040	-0.049	13.203	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.071	-0.040	18.767	-0.604	-0.604	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.041	-0.028	19.854	0.400	0.400	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.054	-0.033	21.778	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.848	0.939	16.937	15.296	15.296	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.742	-0.820	12.082	-26.660	-26.660	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.011	0.026	16.739	-0.736	-0.736	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.007	-0.017	16.082	-1.547	-1.547	0.000	0.000	0.000	0.000
39	A	40	MET	0	0.006	0.024	15.427	0.971	0.971	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.001	-0.007	18.291	-0.406	-0.406	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.075	0.036	21.200	0.292	0.292	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.049	0.024	24.187	0.454	0.454	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.790	-0.881	25.527	-10.262	-10.262	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.030	-0.008	28.747	0.361	0.361	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.765	0.873	26.598	12.258	12.258	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.038	0.013	29.043	0.190	0.190	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.054	-0.049	29.747	0.486	0.486	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.018	-0.004	33.199	0.318	0.318	0.000	0.000	0.000	0.000
49	A	50	MET	0	0.006	0.019	26.964	0.106	0.106	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.766	-0.854	31.265	-10.294	-10.294	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.062	-0.029	33.699	0.260	0.260	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.022	0.010	35.051	0.245	0.245	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.013	-0.009	32.064	0.153	0.153	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.924	0.954	35.643	9.110	9.110	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.905	-0.934	38.781	-7.536	-7.536	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.000	-0.018	38.625	0.149	0.149	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.062	-0.012	38.571	0.079	0.079	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.030	-0.003	35.054	0.103	0.103	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.001	-0.017	36.502	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.038	-0.019	32.516	-0.238	-0.238	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.004	0.002	30.124	0.152	0.152	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.010	-0.002	27.708	-0.213	-0.213	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.753	-0.827	23.200	-13.443	-13.443	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.048	-0.025	24.502	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.036	0.013	20.482	0.100	0.100	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.022	0.022	18.475	0.372	0.372	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.049	-0.059	13.008	0.188	0.188	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.010	-0.008	14.445	-1.964	-1.964	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.035	0.006	16.167	0.201	0.201	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.079	-0.056	19.586	0.871	0.871	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.021	-0.022	21.619	0.410	0.410	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.035	0.013	22.472	0.590	0.590	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.005	-0.010	22.153	0.571	0.571	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.724	0.839	24.950	11.803	11.803	0.000	0.000	0.000	0.000
75	A	76	MET	0	0.024	0.010	26.881	0.650	0.650	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.032	0.011	27.261	0.430	0.430	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.716	0.830	28.565	11.077	11.077	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.061	-0.028	30.595	0.360	0.360	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.032	0.010	30.959	0.306	0.306	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.052	0.020	34.245	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.013	-0.016	36.178	-0.246	-0.246	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.025	-0.003	36.819	0.157	0.157	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.016	0.016	35.516	-0.121	-0.121	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.851	0.910	28.418	10.554	10.554	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.016	0.020	25.639	0.184	0.184	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.028	-0.012	27.023	-0.313	-0.313	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.020	-0.053	21.825	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.038	0.006	22.673	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.766	-0.883	16.250	-18.607	-18.607	0.000	0.000	0.000	0.000
90	A	91	MET	0	0.002	0.001	17.205	0.365	0.365	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.026	-0.004	10.429	-1.238	-1.238	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.049	0.017	11.263	0.309	0.309	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.885	-0.943	7.380	-38.136	-38.136	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.037	-0.022	10.064	0.790	0.790	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.042	0.037	12.891	1.091	1.091	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.013	0.006	11.267	1.013	1.013	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.039	-0.010	9.478	0.402	0.402	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.013	0.007	13.156	1.621	1.621	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.024	-0.027	16.510	1.114	1.114	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.069	-0.051	11.280	0.762	0.762	0.000	0.000	0.000	0.000
101	A	102	MET	0	0.017	0.024	15.877	0.909	0.909	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.008	-0.002	18.441	0.923	0.923	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.004	0.003	19.241	1.065	1.065	0.000	0.000	0.000	0.000
104	A	105	PHE	0	-0.014	0.004	19.139	0.455	0.455	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.014	-0.001	21.224	0.619	0.619	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.002	0.008	23.997	0.615	0.615	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.028	-0.014	24.990	0.489	0.489	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.014	-0.019	23.226	-0.129	-0.129	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.844	-0.909	24.976	-11.269	-11.269	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.792	0.915	28.324	10.253	10.253	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.003	0.000	24.043	0.146	0.146	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.023	-0.006	25.044	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.016	0.018	18.580	0.088	0.088	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.046	-0.022	22.088	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.018	-0.016	17.370	-1.239	-1.239	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.019	-0.005	19.755	0.457	0.457	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.020	0.008	20.867	-0.224	-0.224	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.020	-0.024	22.408	0.216	0.216	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.003	-0.011	24.109	0.445	0.445	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.882	-0.942	24.544	-12.113	-12.113	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.050	-0.019	22.822	0.402	0.402	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.026	0.009	27.316	0.334	0.334	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.011	-0.004	30.296	0.315	0.315	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.088	-0.061	27.080	0.279	0.279	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.014	0.006	29.267	0.093	0.093	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.880	0.940	32.457	8.230	8.230	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.879	0.951	34.559	9.098	9.098	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.862	0.937	26.843	11.687	11.687	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.001	-0.018	26.042	-0.349	-0.349	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.894	-0.929	32.105	-9.024	-9.024	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.035	-0.007	32.710	0.140	0.140	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.835	-0.926	35.863	-7.671	-7.671	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.057	-0.032	38.222	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.016	0.014	32.931	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.782	-0.851	36.247	-8.106	-8.106	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.025	-0.015	31.841	0.191	0.191	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.001	-0.004	30.569	-0.203	-0.203	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.007	0.001	24.955	0.251	0.251	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.041	-0.028	27.387	-0.309	-0.309	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.827	-0.929	23.646	-13.300	-13.300	0.000	0.000	0.000	0.000
141	A	142	HIS	0	-0.021	-0.010	21.824	-0.836	-0.836	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.020	-0.023	16.596	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.866	0.940	23.164	13.530	13.530	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.887	-0.946	25.432	-12.007	-12.007	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.871	0.929	24.698	11.985	11.985	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.001	0.000	26.116	0.179	0.179	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.025	0.034	30.205	0.255	0.255	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.028	-0.012	30.277	0.241	0.241	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.712	-0.835	27.604	-11.377	-11.377	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.002	-0.011	31.319	0.154	0.154	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.003	-0.003	34.247	0.233	0.233	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.072	-0.021	31.102	0.243	0.243	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.042	0.010	31.548	0.126	0.126	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.814	-0.881	35.159	-7.633	-7.633	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.918	0.963	37.734	8.499	8.499	0.000	0.000	0.000	0.000
156	A	157	CYS	0	-0.087	-0.044	35.619	0.095	0.095	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.028	0.018	37.936	0.031	0.031	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.036	-0.023	33.638	0.019	0.019	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.021	0.003	35.971	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.865	0.907	39.171	7.969	7.969	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.933	0.976	42.305	6.507	6.507	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.001	-0.006	43.452	0.044	0.044	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.034	-0.017	37.238	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.023	-0.012	36.715	0.061	0.061	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.010	0.011	34.192	-0.324	-0.324	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.014	-0.014	31.693	0.244	0.244	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.002	0.013	30.457	-0.388	-0.388	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.711	-0.859	26.536	-11.484	-11.484	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.012	-0.022	25.456	-0.385	-0.385	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.026	-0.005	28.931	0.095	0.095	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.097	-0.037	32.100	0.323	0.323	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.006	-0.004	27.793	0.039	0.039	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.023	-0.030	25.272	-0.277	-0.277	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.022	0.038	28.500	0.279	0.279	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.018	-0.016	29.573	-0.274	-0.274	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.008	0.004	32.098	0.271	0.271	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.845	-0.925	33.315	-9.411	-9.411	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.024	-0.005	33.232	0.216	0.216	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.023	-0.009	35.276	0.243	0.243	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.030	-0.016	37.568	0.248	0.248	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.048	-0.022	37.910	0.257	0.257	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.010	-0.012	37.532	0.200	0.200	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.830	0.874	39.185	8.317	8.317	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.014	0.011	42.786	0.196	0.196	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.025	-0.005	43.233	0.201	0.201	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.018	0.002	45.193	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.042	-0.015	43.865	0.041	0.041	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.040	-0.032	38.856	-0.216	-0.216	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.955	-0.954	43.462	-6.778	-6.778	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.019	-0.004	41.196	-0.254	-0.254	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.061	-0.039	40.558	0.223	0.223	0.000	0.000	0.000	0.000
192	A	193	HIS	0	-0.043	-0.013	35.786	-0.205	-0.205	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.004	-0.012	36.238	0.210	0.210	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.008	0.011	35.635	-0.393	-0.393	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.001	-0.018	33.125	0.072	0.072	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.030	-0.030	31.033	0.245	0.245	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.038	0.012	25.792	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.793	-0.890	22.726	-13.015	-13.015	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.073	-0.077	21.549	-0.509	-0.509	0.000	0.000	0.000	0.000
200	A	201	MET	0	-0.036	0.008	24.170	0.228	0.228	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.875	0.938	27.806	9.831	9.831	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.021	0.023	29.005	0.395	0.395	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.004	0.001	31.265	-0.136	-0.136	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.728	-0.864	29.056	-11.130	-11.130	0.000	0.000	0.000	0.000
205	A	206	GLY	0	-0.006	-0.016	32.116	0.311	0.311	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.000	0.017	30.113	-0.245	-0.245	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.788	-0.873	33.391	-8.092	-8.092	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.859	0.941	35.052	7.708	7.708	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.003	-0.014	37.381	0.218	0.218	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.005	0.006	38.652	-0.184	-0.184	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.003	-0.027	40.274	0.193	0.193	0.000	0.000	0.000	0.000
212	A	213	GLN	0	0.011	-0.018	42.154	0.209	0.209	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.059	-0.025	44.835	0.179	0.179	0.000	0.000	0.000	0.000
214	A	215	PRO	-1	-0.878	-0.925	45.713	-6.748	-6.748	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)