FMO DATABASE

FMODB ID: R1GJ8

Calculation Name: 7BRO-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7BRO

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4340916.40633
FMO2-HF: Nuclear repulsion	4218024.556989
FMO2-HF: Total energy	-122891.849341
FMO2-MP2: Total energy	-123237.05077

3D Structure

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.
-8.056	-4.464	0.792	-2.273	-2.112	-0.014

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 : 0 / q_Mulliken : -0.029 / q_NPA : -0.014

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	ARG	1	0.973	0.985	3.808	-3.215	-1.880	-0.001	-0.588	-0.747	0.001
4	A	5	LYS	1	0.871	0.946	5.413	-0.388	-0.388	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.010	0.002	8.599	0.290	0.290	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.009	0.008	11.419	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.007	-0.015	14.898	0.010	0.010	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.013	-0.004	18.139	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.020	-0.009	20.154	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.037	0.028	22.361	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.886	0.929	25.392	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.017	0.014	25.020	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.827	-0.897	23.713	0.135	0.135	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.090	-0.032	27.606	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.003	0.008	30.305	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.039	0.039	27.689	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.006	-0.003	31.116	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.016	0.004	33.449	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.029	-0.015	35.451	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.046	0.030	37.419	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	CYS	0	0.004	0.029	40.023	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.018	0.004	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.017	-0.005	41.504	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.052	0.000	37.465	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.005	-0.013	34.984	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.044	-0.029	32.977	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.060	-0.045	29.098	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.017	0.001	32.191	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.010	-0.010	29.720	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.024	-0.020	32.981	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.023	0.006	32.323	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.820	-0.890	36.240	0.022	0.022	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.828	-0.892	39.378	0.022	0.022	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.050	-0.029	39.219	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.011	0.004	36.664	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.017	-0.009	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.003	0.005	34.384	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.038	0.012	32.624	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.863	0.910	35.431	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.038	-0.029	33.603	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.041	0.017	37.754	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.036	-0.028	39.145	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.082	-0.024	40.814	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.006	-0.024	41.485	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.021	-0.016	40.118	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.942	-0.963	41.721	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.757	-0.843	44.057	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.006	0.001	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.015	0.029	40.779	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.066	-0.042	42.723	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.007	0.036	41.590	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.003	-0.010	44.922	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.048	-0.027	39.491	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.815	-0.890	45.540	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.853	-0.916	48.532	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.113	-0.071	45.089	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.033	-0.026	45.164	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.020	0.021	47.868	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.833	0.923	49.380	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.833	0.934	45.427	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.027	0.006	49.707	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.034	0.003	48.252	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.016	0.004	47.715	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.039	-0.014	47.441	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.014	0.011	42.327	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.006	0.009	41.827	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.039	0.007	38.612	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.023	-0.015	38.517	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.056	0.036	35.989	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.004	0.000	35.266	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.004	-0.013	36.069	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.033	0.004	39.480	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.006	-0.006	40.703	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.028	-0.005	39.317	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.971	0.984	43.445	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.010	0.009	43.690	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.075	-0.050	46.312	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.004	-0.009	47.667	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.024	-0.007	45.201	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.024	0.010	44.483	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.007	0.005	41.916	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.045	0.039	39.236	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.002	0.001	38.897	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	CYS	0	0.008	0.026	36.501	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.044	-0.017	34.563	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	-0.003	37.537	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.876	0.939	38.778	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.000	-0.004	40.334	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.914	0.958	42.073	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.010	0.007	41.563	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.859	-0.928	44.715	0.027	0.027	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.076	-0.038	42.527	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.034	-0.006	42.149	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.050	-0.047	34.525	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.011	-0.006	38.331	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.888	0.941	32.653	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.011	0.009	33.335	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.047	-0.013	30.087	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.903	0.925	32.207	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.037	-0.027	30.934	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.880	0.924	29.122	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.002	0.003	30.821	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.000	-0.002	27.395	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.822	0.885	29.465	0.022	0.022	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.029	0.002	22.922	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.036	0.016	25.711	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.004	0.004	24.097	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.061	0.021	20.278	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.002	0.016	19.201	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.036	-0.035	15.295	0.017	0.017	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.025	-0.014	17.893	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.031	0.027	17.086	0.018	0.018	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.018	0.012	18.563	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.004	0.005	19.740	0.025	0.025	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.032	0.039	21.276	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.026	-0.001	22.929	0.014	0.014	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.030	0.004	23.057	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.008	-0.010	28.848	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.036	0.018	31.255	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.059	-0.007	29.035	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.017	-0.044	24.894	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.015	0.001	22.805	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.000	-0.003	19.591	0.025	0.025	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.023	-0.011	16.784	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.003	0.006	14.411	0.050	0.050	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.001	0.001	12.635	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.053	-0.021	14.274	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.078	0.012	16.008	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.065	0.002	17.840	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.711	0.821	16.484	0.111	0.111	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.049	0.026	21.029	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.042	0.007	24.247	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.024	-0.009	25.402	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.002	0.004	23.952	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.002	-0.006	20.032	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.884	0.946	16.226	0.077	0.077	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.036	0.017	17.562	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.053	-0.033	18.597	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.031	-0.018	20.403	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.067	0.042	24.110	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.008	-0.011	26.517	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.079	0.046	29.985	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.013	0.001	25.497	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.014	-0.001	27.691	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.048	0.026	29.949	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.053	-0.007	25.076	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.000	-0.013	26.181	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.016	-0.020	22.777	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.020	-0.033	21.151	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.043	0.006	20.278	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.054	-0.019	22.023	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.870	-0.931	22.981	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.087	0.027	24.918	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.913	-0.937	26.483	0.021	0.021	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.025	0.015	28.206	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.003	0.005	25.773	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.019	-0.014	25.995	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.072	0.031	26.035	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.040	0.009	23.366	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.036	0.036	24.677	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.033	0.034	26.852	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.026	0.020	25.361	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	HIS	1	0.805	0.888	27.854	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.000	0.014	29.830	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.878	-0.942	26.726	0.039	0.039	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.020	-0.010	28.372	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.026	-0.001	29.267	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.031	-0.018	27.595	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.023	0.026	25.451	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.045	-0.008	22.899	0.005	0.005	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.051	0.041	22.742	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.032	0.011	25.518	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.008	-0.022	27.927	0.008	0.008	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.041	-0.011	29.126	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.733	-0.848	29.525	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.017	-0.019	29.334	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.896	-0.911	32.769	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.056	-0.021	34.536	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.001	-0.012	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.016	-0.005	31.575	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.068	-0.017	27.904	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.056	0.023	29.965	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.050	-0.015	31.313	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.004	0.003	28.636	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.069	0.031	33.941	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.768	-0.824	35.719	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.909	0.945	36.667	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.037	0.022	34.249	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.043	-0.036	36.997	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.014	-0.008	35.970	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.002	0.005	33.657	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.015	0.013	32.436	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.011	0.010	28.075	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.001	-0.001	29.771	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.005	-0.008	26.979	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.833	-0.900	21.502	-0.084	-0.084	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.020	-0.036	22.998	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.028	-0.017	17.019	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.017	-0.007	17.618	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.019	-0.028	17.694	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.025	0.004	18.337	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.005	0.001	14.918	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.002	0.025	13.715	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.016	-0.006	13.612	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.031	0.023	14.476	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.004	-0.001	6.340	0.065	0.065	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.007	-0.002	9.557	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.009	-0.031	11.545	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.047	0.028	8.640	0.012	0.012	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.029	-0.009	7.201	-0.196	-0.196	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.031	-0.012	8.225	0.072	0.072	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.024	-0.009	10.818	0.054	0.054	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.086	-0.046	6.373	0.062	0.062	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.001	0.007	7.866	0.008	0.008	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.872	-0.939	6.988	-0.731	-0.731	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.963	0.968	9.125	0.334	0.334	0.000	0.000	0.000	0.000
217	A	218	TRP	0	-0.073	-0.048	10.211	0.103	0.103	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.033	0.021	10.133	0.052	0.052	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.005	0.026	15.079	0.028	0.028	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.022	-0.027	17.410	0.015	0.015	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.861	0.912	20.306	0.185	0.185	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.001	0.020	24.018	0.017	0.017	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.044	0.022	24.469	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.033	-0.022	24.923	0.007	0.007	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.008	-0.017	27.747	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.067	0.018	26.643	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.032	-0.016	28.765	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.790	-0.878	30.030	-0.096	-0.096	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.070	-0.029	21.228	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.073	0.038	26.333	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.006	0.016	27.881	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.020	-0.012	24.931	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.017	0.006	24.046	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.002	-0.006	25.148	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.898	0.972	27.587	0.110	0.110	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.013	-0.013	22.446	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.010	0.005	22.859	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.028	0.009	16.430	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.863	-0.889	22.418	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.025	-0.004	24.181	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.022	-0.018	22.060	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.040	0.007	25.605	0.009	0.009	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.007	-0.024	26.768	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.818	-0.880	27.943	-0.090	-0.090	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.023	-0.009	22.984	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.025	-0.015	22.990	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.834	-0.906	24.293	-0.113	-0.113	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.055	-0.027	21.123	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.052	-0.024	17.853	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.034	0.024	20.547	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.015	-0.021	20.273	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.039	0.023	14.659	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.065	-0.036	17.939	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.017	-0.021	20.263	0.004	0.004	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.045	-0.009	15.772	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.034	-0.035	14.767	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.010	0.010	17.760	0.005	0.005	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.037	-0.007	16.475	0.009	0.009	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.072	0.071	20.434	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.061	0.026	21.017	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.003	-0.011	21.679	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.854	-0.933	21.912	-0.163	-0.163	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.014	0.009	14.686	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	265	CYS	0	-0.054	-0.032	18.708	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.005	0.001	21.058	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.002	0.005	17.157	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.015	0.003	16.173	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.867	0.927	18.401	0.143	0.143	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.870	-0.922	20.236	-0.172	-0.172	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.000	0.005	14.215	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.060	-0.022	18.199	0.008	0.008	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.092	-0.039	20.427	0.024	0.024	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.035	-0.020	21.078	0.012	0.012	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.018	0.026	18.377	0.009	0.009	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.019	-0.015	10.625	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.044	-0.030	15.741	0.007	0.007	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.012	0.006	16.020	0.009	0.009	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.916	0.985	12.432	0.275	0.275	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.006	-0.009	7.564	0.032	0.032	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.017	0.004	7.502	0.059	0.059	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.001	0.002	3.364	-0.616	-0.278	0.044	-0.130	-0.252	0.000
282	A	283	GLY	0	-0.032	-0.012	2.770	-3.456	-1.556	0.749	-1.547	-1.102	-0.015
283	A	284	SER	0	-0.035	-0.012	4.463	0.301	0.320	0.000	-0.008	-0.011	0.000
284	A	285	ALA	0	0.043	0.007	6.734	0.090	0.090	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.030	-0.009	9.884	0.083	0.083	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.006	0.003	10.054	-0.140	-0.140	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.769	-0.874	8.362	-0.250	-0.250	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.732	-0.827	10.866	-0.208	-0.208	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.750	-0.836	12.265	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.014	-0.011	7.014	0.025	0.025	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.008	-0.006	12.784	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.060	0.002	15.220	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.022	0.006	16.806	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.739	-0.809	13.474	-0.116	-0.116	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.005	0.007	11.326	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.028	0.017	13.159	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.837	0.941	15.550	0.074	0.074	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.070	-0.044	8.981	0.040	0.040	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.096	-0.040	10.551	-0.088	-0.088	0.000	0.000	0.000	0.000
300	A	301	SER	-1	-0.925	-0.959	12.647	-0.162	-0.162	0.000	0.000	0.000	0.000
301	A	401	HOH	0	-0.039	-0.033	13.065	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	410	HOH	0	-0.010	-0.040	38.265	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	415	HOH	0	-0.038	-0.039	39.268	0.001	0.001	0.000	0.000	0.000	0.000
304	A	416	HOH	0	-0.048	-0.051	43.928	0.000	0.000	0.000	0.000	0.000	0.000
305	A	417	HOH	0	-0.038	-0.031	34.941	0.000	0.000	0.000	0.000	0.000	0.000
306	A	419	HOH	0	-0.024	-0.032	27.448	0.003	0.003	0.000	0.000	0.000	0.000
307	A	424	HOH	0	-0.029	-0.037	36.703	0.001	0.001	0.000	0.000	0.000	0.000
308	A	426	HOH	0	-0.031	-0.036	29.993	0.001	0.001	0.000	0.000	0.000	0.000
309	A	427	HOH	0	-0.017	-0.013	17.911	0.009	0.009	0.000	0.000	0.000	0.000
310	A	431	HOH	0	-0.045	-0.038	17.598	0.001	0.001	0.000	0.000	0.000	0.000
311	A	433	HOH	0	-0.011	-0.020	19.815	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	434	HOH	0	-0.031	-0.026	7.732	0.187	0.187	0.000	0.000	0.000	0.000
313	A	438	HOH	0	-0.006	-0.033	25.422	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	439	HOH	0	0.000	-0.003	17.629	0.006	0.006	0.000	0.000	0.000	0.000
315	A	440	HOH	0	0.001	-0.008	24.896	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	442	HOH	0	0.004	-0.012	36.924	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	444	HOH	0	0.023	0.008	16.918	0.000	0.000	0.000	0.000	0.000	0.000
318	A	452	HOH	0	-0.019	-0.021	23.571	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	454	HOH	0	0.000	-0.012	28.832	0.001	0.001	0.000	0.000	0.000	0.000
320	A	456	HOH	0	-0.021	-0.043	30.952	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	457	HOH	0	0.002	-0.003	23.114	0.002	0.002	0.000	0.000	0.000	0.000
322	A	458	HOH	0	-0.066	-0.054	19.092	0.005	0.005	0.000	0.000	0.000	0.000
323	A	460	HOH	0	-0.018	-0.040	12.113	0.011	0.011	0.000	0.000	0.000	0.000
324	A	462	HOH	0	-0.019	-0.024	17.090	0.006	0.006	0.000	0.000	0.000	0.000
325	A	463	HOH	0	-0.014	-0.021	13.117	0.019	0.019	0.000	0.000	0.000	0.000
326	A	465	HOH	0	-0.008	-0.017	47.275	0.000	0.000	0.000	0.000	0.000	0.000
327	A	468	HOH	0	0.006	0.000	22.638	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	469	HOH	0	-0.038	-0.023	30.688	0.002	0.002	0.000	0.000	0.000	0.000
329	A	476	HOH	0	-0.030	-0.025	28.913	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	480	HOH	0	-0.002	-0.006	48.307	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	482	HOH	0	-0.026	-0.022	34.251	0.001	0.001	0.000	0.000	0.000	0.000
332	A	488	HOH	0	-0.009	-0.008	11.753	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	490	HOH	0	0.039	0.022	30.455	0.002	0.002	0.000	0.000	0.000	0.000
334	A	491	HOH	0	-0.020	-0.023	48.267	0.000	0.000	0.000	0.000	0.000	0.000
335	A	493	HOH	0	0.016	0.011	36.695	0.001	0.001	0.000	0.000	0.000	0.000
336	A	495	HOH	0	0.009	0.006	11.477	-0.044	-0.044	0.000	0.000	0.000	0.000
337	A	508	HOH	0	-0.030	-0.019	31.977	0.001	0.001	0.000	0.000	0.000	0.000
338	A	520	HOH	0	0.039	0.024	47.155	0.001	0.001	0.000	0.000	0.000	0.000
339	A	521	HOH	0	-0.032	-0.024	18.383	0.010	0.010	0.000	0.000	0.000	0.000

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