FMO DATABASE

FMODB ID: YY9Z2

Calculation Name: 2NTQ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: methyl alpha-d-galactopyranuronate

ligand 3-letter code: M8C

PDB ID: 2NTQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1A9

Base Structure: X-ray

Registration Date: 2022-12-13

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:

Apendix: None

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	331
LigandResidueName	35J
LigandFragmentNumber	331
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4402180.997337
FMO2-HF: Nuclear repulsion	4277891.994699
FMO2-HF: Total energy	-124289.002638
FMO2-MP2: Total energy	-124638.04148

3D Structure

Snapshot

Ligand structure

35J

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.
-83.630	-84.148	57.952	-20.163	-37.267	0.003

Interactive mode: IFIE and PIEDA for fragment #331(A:401:35J)

Summations of interaction energy for fragment #331(A:401:35J)

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.
-83.63	-84.148	57.952	-20.163	-37.267	-0.003

Interaction energy analysis for fragmet #331(A:401:35J)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.013

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].
1	A	1	SER	0	0.002	0.003	34.785	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.020	31.264	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.005	25.953	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.960	23.494	0.017	0.017	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.890	0.951	18.362	0.193	0.193	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	0.007	20.776	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.022	17.959	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.010	19.873	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.012	20.609	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.018	18.484	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.028	19.985	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.841	0.910	22.181	-0.154	-0.154	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.053	0.034	15.907	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.903	17.828	0.609	0.609	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.056	-0.017	18.851	0.072	0.072	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.018	18.130	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.009	12.051	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.008	14.331	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.009	0.001	10.597	0.210	0.210	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.013	10.422	-0.399	-0.399	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.010	9.416	0.551	0.551	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	-0.005	9.993	-0.671	-0.671	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.005	10.451	0.289	0.289	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.014	9.222	-0.263	-0.263	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	0.015	4.649	1.001	1.146	0.004	-0.031	-0.118	0.000
26	A	26	THR	0	0.009	0.008	5.819	-1.982	-1.963	-0.001	-0.004	-0.014	0.000
27	A	27	LEU	0	-0.028	-0.004	4.261	3.231	3.592	0.005	-0.065	-0.301	0.000
28	A	28	ASN	0	-0.051	-0.030	6.549	-0.895	-0.895	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.008	9.444	-0.386	-0.386	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.003	12.251	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.019	15.329	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.026	-0.014	18.606	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.877	21.533	0.184	0.184	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.868	-0.914	23.559	0.285	0.285	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.003	18.848	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.007	14.521	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.012	14.800	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	-0.004	9.776	0.229	0.229	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.053	0.036	6.361	0.036	0.036	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.823	0.877	8.764	1.470	1.470	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.028	-0.036	3.168	3.044	3.690	0.024	-0.139	-0.530	-0.001
42	A	42	VAL	0	0.027	0.014	6.802	0.502	0.502	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.039	7.687	0.598	0.598	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.095	-0.037	7.871	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.005	-0.028	8.459	0.618	0.618	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.018	7.889	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.948	-0.968	9.766	-0.545	-0.545	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.782	-0.865	11.116	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.026	0.012	5.086	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.012	0.015	9.185	-0.452	-0.452	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.094	-0.066	11.495	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.043	10.764	0.197	0.197	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.015	13.875	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.032	9.708	0.178	0.178	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.853	-0.936	15.370	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.902	-0.943	18.919	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.043	13.016	0.079	0.079	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.007	15.315	0.135	0.135	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.018	17.401	0.073	0.073	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.940	18.673	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.880	0.963	13.623	-0.607	-0.607	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	0.002	18.681	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.049	0.027	19.368	0.053	0.053	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.034	0.037	19.615	0.046	0.046	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.011	16.809	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.005	13.243	0.159	0.159	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.003	14.470	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.017	14.068	0.231	0.231	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.053	-0.026	15.370	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.034	16.144	0.114	0.114	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.015	18.105	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.025	18.685	0.136	0.136	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	-0.006	21.011	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.027	0.035	17.843	0.069	0.069	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.014	19.437	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.969	20.913	-0.390	-0.390	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.011	18.301	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.058	-0.043	21.687	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.014	22.441	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.010	0.008	17.908	0.037	0.037	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	0.003	18.774	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.013	0.030	15.470	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.004	0.014	16.779	0.070	0.070	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.019	16.481	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	-0.003	11.392	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.014	11.469	-0.215	-0.215	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.019	11.945	0.056	0.056	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.949	14.394	0.072	0.072	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.018	13.983	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.920	18.143	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	-0.003	20.028	0.036	0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.889	-0.954	22.796	0.392	0.392	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.021	25.010	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	-0.003	24.585	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.003	21.477	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	-0.003	24.523	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.839	0.916	23.356	-0.571	-0.571	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.009	23.761	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.023	0.003	22.419	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.879	0.907	25.378	-0.124	-0.124	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.052	21.809	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.971	22.814	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.011	19.040	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	-0.013	19.747	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.818	0.886	16.404	0.506	0.506	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.027	16.285	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.017	19.696	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.009	19.281	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.010	-0.006	19.567	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.066	-0.026	20.256	0.024	0.024	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.040	18.229	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	0.005	12.228	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.015	16.150	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.009	9.464	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.003	12.842	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.004	0.012	8.902	0.113	0.113	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	-0.014	9.403	-0.299	-0.299	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.000	6.511	0.425	0.425	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.010	8.546	-0.139	-0.139	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.015	10.427	-0.432	-0.432	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.025	12.612	-0.416	-0.416	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.001	13.369	0.203	0.203	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.030	11.626	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.006	13.375	-0.155	-0.155	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.013	13.502	0.087	0.087	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.002	7.893	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.015	14.615	0.071	0.071	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	0.002	11.764	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.010	0.005	14.436	0.033	0.033	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.005	0.030	13.394	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.819	13.982	0.514	0.514	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.013	16.641	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.066	-0.006	15.085	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.032	-0.039	15.405	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.017	10.834	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.024	-0.016	8.812	0.134	0.134	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.914	0.949	9.176	0.566	0.566	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.005	0.002	7.450	0.150	0.150	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.022	6.439	-0.545	-0.545	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.001	0.009	2.841	-1.398	0.214	0.600	-0.614	-1.599	0.006
141	A	141	LEU	0	0.048	0.038	2.433	-7.497	-5.803	1.866	-1.198	-2.362	-0.012
142	A	142	ASN	0	0.067	0.032	1.937	-13.435	-11.964	9.761	-4.521	-6.710	-0.012
143	A	143	GLY	0	0.028	0.007	2.310	-2.285	-8.589	13.478	-1.984	-5.189	0.036
144	A	144	SER	0	-0.013	-0.006	3.492	-3.272	-3.539	0.010	1.299	-1.042	0.006
145	A	145	CYM	-1	-0.789	-0.870	2.635	-20.616	-25.518	15.007	-4.526	-5.579	-0.051
146	A	146	GLY	0	0.008	-0.017	4.510	1.868	1.983	0.000	-0.023	-0.091	0.000
147	A	147	SER	0	-0.040	-0.022	7.091	0.110	0.110	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	-0.012	8.827	-0.326	-0.326	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.022	11.546	0.095	0.095	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.035	13.671	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.007	-0.018	17.410	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.017	20.964	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.950	24.041	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.047	0.013	27.614	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.805	-0.903	28.304	0.135	0.135	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.048	-0.011	25.524	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.006	-0.004	19.923	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.035	-0.013	21.508	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.011	16.149	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.006	15.480	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.003	6.985	-0.315	-0.315	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.034	8.828	0.164	0.164	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.006	-0.006	1.929	-13.461	-16.477	11.055	-3.601	-4.438	0.041
164	A	164	HIS	0	-0.005	-0.008	4.942	-0.604	-0.604	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.030	0.026	3.396	-7.010	-5.662	0.046	-0.494	-0.900	-0.003
166	A	166	GLU	-1	-0.894	-0.926	2.509	-14.183	-10.047	5.283	-3.122	-6.297	-0.019
167	A	167	LEU	0	0.006	0.002	4.567	-1.385	-1.117	0.005	-0.090	-0.183	0.001
168	A	168	PRO	0	0.005	-0.012	7.044	-0.286	-0.286	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.021	8.960	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.021	6.248	0.302	0.302	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	-0.003	6.682	0.223	0.223	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.029	3.336	0.299	1.001	0.020	-0.177	-0.545	0.001
173	A	173	ALA	0	0.043	0.020	6.513	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.047	0.010	6.587	-0.350	-0.350	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.002	8.780	0.041	0.041	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.717	-0.844	11.897	-0.299	-0.299	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.016	14.023	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.945	-0.962	15.861	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.002	13.863	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.016	14.552	-0.155	-0.155	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.066	0.017	8.372	0.042	0.042	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.055	-0.023	12.818	0.169	0.169	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.028	0.003	13.710	-0.125	-0.125	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.028	15.844	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.001	11.107	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.019	11.717	0.183	0.183	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.716	-0.811	8.124	-2.080	-2.080	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.878	0.944	9.052	1.509	1.509	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	-0.001	6.797	-0.401	-0.401	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.012	8.238	0.544	0.544	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.009	10.659	-0.264	-0.264	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.016	9.804	0.406	0.406	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.000	12.605	-0.162	-0.162	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.013	13.353	0.052	0.052	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.003	15.356	0.041	0.041	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.009	17.802	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.830	-0.888	15.901	-0.640	-0.640	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.040	18.563	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	-0.003	20.632	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.007	19.233	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.031	23.579	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.008	26.584	0.017	0.017	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.012	-0.024	21.893	0.034	0.034	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.015	25.128	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.015	26.941	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.024	27.722	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	-0.002	26.225	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.020	0.009	28.369	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.035	31.531	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.018	29.687	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.013	-0.011	31.147	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.024	-0.007	32.664	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.018	34.068	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.039	-0.028	32.511	0.017	0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.017	-0.002	35.409	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.859	-0.927	32.881	-0.108	-0.108	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.966	35.681	0.066	0.066	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.053	-0.030	32.964	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.009	34.036	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.010	37.107	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.017	-0.005	39.439	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.935	0.958	41.979	0.089	0.089	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.010	41.750	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.005	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.041	38.374	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.011	41.157	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.039	36.057	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	-0.003	37.389	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.886	38.575	-0.173	-0.173	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.026	0.014	31.612	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.024	0.004	33.580	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	0.008	33.854	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.005	33.447	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	-0.001	30.247	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.011	0.002	29.559	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.965	29.841	0.239	0.239	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.020	28.544	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.003	24.208	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.004	24.602	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.858	-0.891	24.146	-0.378	-0.378	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	-0.008	26.917	0.022	0.022	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.004	30.039	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.005	31.879	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.025	34.202	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.855	-0.918	32.860	-0.153	-0.153	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	-0.003	28.573	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.015	32.490	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.905	35.819	-0.105	-0.105	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.032	30.116	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.017	30.942	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.030	34.360	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.018	35.703	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	0.011	31.563	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.032	-0.016	36.293	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.036	-0.022	38.996	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.022	36.490	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.041	-0.045	37.290	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.023	40.536	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.006	38.926	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.051	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.028	35.594	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.011	37.425	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.791	-0.880	39.539	-0.109	-0.109	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.011	34.421	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.032	34.888	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.019	35.939	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.016	36.434	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.001	29.617	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.935	33.253	0.158	0.158	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.837	-0.935	35.278	-0.168	-0.168	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	0.004	31.727	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.015	28.764	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.103	-0.046	32.001	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.086	-0.052	35.142	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.029	31.635	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.018	28.552	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.046	32.626	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.008	32.062	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.877	0.960	33.063	0.147	0.147	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.019	0.005	28.958	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.020	0.000	29.317	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.031	-0.010	28.208	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.021	-0.004	27.177	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.036	-0.021	23.236	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	-0.002	25.229	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.011	21.136	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.019	25.005	0.024	0.024	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.819	-0.874	21.128	-0.262	-0.262	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.711	-0.830	19.916	-0.347	-0.347	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.779	-0.877	15.794	-0.351	-0.351	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.028	20.109	0.035	0.035	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.047	0.030	22.759	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.037	-0.010	25.173	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.015	26.922	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.810	22.946	-0.060	-0.060	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.006	26.312	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.025	28.930	0.010	0.010	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.890	0.965	24.130	0.021	0.021	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.021	-0.033	25.111	0.010	0.010	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.056	-0.036	29.343	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.046	32.758	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.011	0.012	32.117	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.041	-0.021	30.545	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.015	-0.008	30.233	0.004	0.004	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.930	-0.954	27.213	0.134	0.134	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.009	-0.007	7.330	0.083	0.083	0.000	0.000	0.000	0.000
307	A	533	HOH	0	-0.027	-0.036	18.817	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	555	HOH	0	-0.038	-0.034	20.219	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	556	HOH	0	-0.018	-0.015	22.319	0.005	0.005	0.000	0.000	0.000	0.000
310	A	563	HOH	0	-0.033	-0.026	6.169	-0.924	-0.924	0.000	0.000	0.000	0.000
311	A	564	HOH	0	-0.023	-0.034	20.908	0.014	0.014	0.000	0.000	0.000	0.000
312	A	572	HOH	0	-0.004	-0.002	20.529	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	580	HOH	0	-0.046	-0.034	43.644	0.001	0.001	0.000	0.000	0.000	0.000
314	A	581	HOH	0	-0.042	-0.043	13.468	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	582	HOH	0	-0.013	-0.008	19.712	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	589	HOH	0	-0.013	-0.007	21.766	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	593	HOH	0	-0.019	-0.015	17.022	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	599	HOH	0	-0.044	-0.041	8.397	0.030	0.030	0.000	0.000	0.000	0.000
319	A	603	HOH	0	-0.001	-0.003	14.176	0.034	0.034	0.000	0.000	0.000	0.000
320	A	614	HOH	0	0.013	-0.011	24.024	0.004	0.004	0.000	0.000	0.000	0.000
321	A	616	HOH	0	0.007	-0.004	15.083	0.002	0.002	0.000	0.000	0.000	0.000
322	A	619	HOH	0	-0.019	-0.016	43.907	0.000	0.000	0.000	0.000	0.000	0.000
323	A	631	HOH	0	-0.018	-0.012	23.967	0.008	0.008	0.000	0.000	0.000	0.000
324	A	632	HOH	0	0.003	-0.007	41.314	0.000	0.000	0.000	0.000	0.000	0.000
325	A	636	HOH	0	0.005	0.003	2.768	-3.018	-1.564	0.789	-0.873	-1.369	0.004
326	A	661	HOH	0	0.030	0.021	25.414	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	666	HOH	0	0.012	0.002	28.043	0.000	0.000	0.000	0.000	0.000	0.000
328	A	667	HOH	0	0.033	0.020	41.531	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	668	HOH	0	-0.014	-0.016	22.355	0.002	0.002	0.000	0.000	0.000	0.000
330	A	700	HOH	0	-0.024	-0.019	25.052	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:401:35J)