FMO DATABASE

FMODB ID: 7JLYK

Calculation Name: 7MHO-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4428997.148204
FMO2-HF: Nuclear repulsion	4304195.145493
FMO2-HF: Total energy	-124802.002711
FMO2-MP2: Total energy	-125152.789142

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:1:SER )

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

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.
-2.689	0.959	0.408	-1.966	-2.088	-0.006

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.002

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	3	PHE	0	-0.001	-0.008	3.815	-0.934	0.995	-0.012	-1.068	-0.849	0.005
4	A	4	ARG	1	0.925	0.952	6.642	2.427	2.427	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.929	9.887	0.723	0.723	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.042	-0.006	8.347	0.099	0.099	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.055	0.031	13.410	0.112	0.112	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.006	15.690	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.002	16.325	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.008	18.886	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.029	22.154	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.882	0.929	22.830	0.327	0.327	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.026	0.016	25.524	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.809	-0.885	24.288	-0.388	-0.388	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.005	28.440	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.020	30.293	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.014	30.746	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.011	33.593	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.017	-0.001	37.162	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.013	39.567	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.041	0.020	42.243	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	0.004	45.324	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.016	48.415	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.013	48.878	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.068	-0.024	44.424	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.004	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.013	38.745	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.031	34.966	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.005	-0.005	36.926	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.013	31.918	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.012	35.423	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.010	0.011	32.372	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.892	36.469	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.903	39.065	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.003	40.302	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.037	-0.024	39.265	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.006	37.273	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.005	-0.007	38.092	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.029	0.019	37.766	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.852	0.897	40.442	0.106	0.106	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.066	-0.046	39.727	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.002	43.028	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.048	-0.026	44.772	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.078	-0.021	47.054	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.008	-0.008	47.968	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.017	47.055	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.940	-0.972	49.068	-0.087	-0.087	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.832	-0.890	50.244	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.014	0.004	44.028	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.035	-0.013	48.096	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.095	-0.050	50.237	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.005	0.035	48.123	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.034	-0.028	51.244	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.030	45.732	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.853	-0.938	50.982	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.874	-0.931	53.328	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.072	-0.040	51.539	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.083	-0.042	49.474	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.044	0.038	53.006	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.940	56.334	0.071	0.071	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.903	0.951	51.531	0.093	0.093	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	0.012	54.902	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.018	0.011	51.901	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.025	0.010	51.546	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.018	52.537	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.037	0.016	46.802	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.038	-0.036	47.015	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	0.001	41.709	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.022	-0.014	41.076	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.018	37.808	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.042	0.021	38.166	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.010	39.712	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	-0.014	42.241	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	0.008	43.261	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.007	40.847	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.921	0.973	45.273	0.095	0.095	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.018	46.499	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.038	48.807	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.008	49.708	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.006	48.158	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.000	47.123	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.046	0.038	46.272	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.032	-0.011	42.019	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.072	-0.032	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	-0.010	40.799	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	0.006	38.327	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.009	41.708	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.946	41.616	0.097	0.097	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.010	43.365	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.858	0.932	44.062	0.091	0.091	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.031	42.940	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.874	-0.948	46.106	-0.102	-0.102	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.058	-0.018	41.748	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.055	0.011	40.577	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.018	34.258	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	-0.003	36.697	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.767	0.868	31.668	0.195	0.195	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.049	0.032	31.782	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.007	28.601	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.871	0.901	28.709	0.159	0.159	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.043	28.985	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.975	28.342	0.143	0.143	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.008	30.727	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.017	27.495	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.952	0.990	30.623	0.112	0.112	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.002	26.066	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	-0.008	27.510	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.008	-0.013	26.890	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.048	0.020	24.258	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.004	0.036	22.037	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.042	-0.040	17.922	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.013	20.995	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.016	19.343	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.014	21.635	0.047	0.047	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.010	24.045	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.030	26.055	0.033	0.033	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	-0.014	28.357	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.046	-0.001	30.830	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.041	-0.018	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.063	0.029	35.348	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.049	0.000	32.566	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.017	27.189	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.021	0.016	28.351	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.005	24.159	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.006	0.001	19.623	0.030	0.030	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.024	19.635	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.018	16.405	0.045	0.045	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.040	-0.001	19.203	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.054	0.016	21.196	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.002	0.038	22.747	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.827	23.275	0.242	0.242	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.004	-0.004	26.832	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.034	0.016	29.698	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.017	31.141	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.015	-0.011	31.097	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	-0.004	25.936	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.887	0.939	26.069	0.238	0.238	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.010	25.704	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.023	26.522	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.011	28.221	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.056	31.507	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.036	0.017	34.532	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.063	0.023	37.433	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.036	-0.023	32.519	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.042	-0.009	33.809	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.045	0.015	35.474	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.052	-0.024	29.983	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.008	28.813	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.019	26.096	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.032	22.130	0.027	0.027	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.010	-0.014	20.260	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.005	0.002	19.478	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.848	-0.938	17.799	-0.300	-0.300	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.025	0.004	19.056	0.044	0.044	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.807	-0.882	21.569	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.075	-0.026	24.483	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	0.002	24.692	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.033	25.132	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.038	0.014	26.284	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.014	-0.003	25.522	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.002	0.024	28.403	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.045	0.042	30.289	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.004	-0.005	31.577	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.003	-0.001	33.385	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.002	0.012	35.973	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.798	-0.858	34.544	-0.213	-0.213	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.044	0.035	36.248	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.002	37.878	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.056	-0.038	35.795	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.026	34.570	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.052	-0.007	31.616	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.020	-0.023	30.618	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.019	32.257	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	-0.002	33.832	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.010	34.646	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.803	-0.885	33.127	-0.143	-0.143	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.017	31.631	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.906	-0.927	35.339	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.008	37.663	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.055	37.860	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.003	36.799	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.074	-0.030	30.642	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.011	34.854	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.022	36.621	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.045	-0.012	35.097	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.006	-0.003	40.396	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.742	-0.819	41.734	-0.117	-0.117	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.946	0.973	43.063	0.093	0.093	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.029	0.029	44.384	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.027	-0.020	44.826	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.024	0.005	44.259	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	0.006	41.254	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	-0.012	41.075	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.011	36.264	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.069	0.044	37.132	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.017	-0.023	33.712	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.879	28.868	-0.191	-0.191	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.012	0.007	29.443	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.012	23.133	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.007	22.422	0.024	0.024	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.034	-0.029	21.965	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.004	20.520	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.012	18.288	0.037	0.037	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.015	17.054	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.003	16.563	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.014	14.981	0.054	0.054	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.006	0.000	12.334	0.077	0.077	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.007	11.726	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.030	12.019	0.077	0.077	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.022	8.612	0.218	0.218	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	-0.006	7.316	0.052	0.052	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.046	-0.021	8.022	0.237	0.237	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.037	-0.014	5.382	0.380	0.380	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.034	2.761	-2.433	-0.763	0.421	-0.897	-1.193	-0.011
215	A	215	GLY	0	-0.006	0.013	4.568	0.074	0.123	-0.001	-0.001	-0.046	0.000
216	A	216	ASP	-1	-0.842	-0.914	7.448	-0.175	-0.175	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.954	0.954	10.093	-1.091	-1.091	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.084	-0.045	12.891	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.010	12.619	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.005	14.062	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.069	-0.033	18.053	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.932	0.962	18.723	-0.391	-0.391	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.006	0.011	23.484	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.020	24.548	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.020	26.265	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.045	-0.044	28.509	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.065	0.020	27.911	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	-0.006	30.178	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.853	-0.902	32.053	0.050	0.050	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.038	-0.010	24.391	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.001	29.375	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.011	0.010	30.930	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.004	29.179	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.008	27.780	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.011	29.291	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.880	0.968	32.595	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.030	28.537	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.017	29.413	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.024	21.965	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.858	-0.865	25.957	-0.098	-0.098	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.009	27.773	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.025	-0.012	23.666	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	0.002	27.652	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.026	-0.011	27.535	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.800	-0.883	27.371	0.016	0.016	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.025	0.025	23.963	0.013	0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.019	22.866	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.858	-0.928	23.056	0.102	0.102	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.044	-0.015	20.065	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.010	-0.002	17.760	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.000	0.013	18.318	0.048	0.048	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.017	16.471	0.058	0.058	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.047	0.026	12.213	0.077	0.077	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.019	14.904	0.100	0.100	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.015	17.333	0.058	0.058	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.028	-0.006	9.447	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.035	-0.043	11.256	0.137	0.137	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.019	13.764	0.022	0.022	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	-0.004	14.444	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.039	0.037	17.998	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.079	0.035	20.280	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.015	0.005	21.420	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.808	-0.902	20.994	0.256	0.256	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.044	-0.003	14.544	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.078	-0.051	19.745	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.032	-0.001	22.828	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.080	0.005	19.803	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	0.005	20.195	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.905	0.955	21.818	-0.099	-0.099	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.838	-0.904	23.700	0.095	0.095	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.030	-0.002	18.187	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.074	-0.009	22.808	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.067	-0.051	25.622	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.032	26.169	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.067	0.016	25.048	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.010	0.003	18.329	0.035	0.035	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.012	-0.019	22.840	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.010	-0.004	21.814	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.815	0.911	12.674	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.012	-0.014	14.501	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.023	0.014	12.201	0.088	0.088	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.004	6.799	-0.110	-0.110	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.008	10.211	-0.141	-0.141	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.022	12.750	0.060	0.060	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.006	-0.007	15.671	0.061	0.061	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.018	18.452	0.055	0.055	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.023	0.006	17.722	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.798	-0.837	14.824	-0.572	-0.572	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.758	-0.837	17.491	-0.238	-0.238	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.754	-0.837	17.893	-0.423	-0.423	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.012	12.020	-0.101	-0.101	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.008	15.700	0.063	0.063	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.033	-0.008	15.165	-0.042	-0.042	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.019	14.702	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.712	-0.794	13.523	-0.523	-0.523	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.021	0.018	9.845	-0.176	-0.176	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.053	0.029	9.467	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.823	0.931	10.363	0.796	0.796	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.034	6.887	-0.612	-0.612	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.087	-0.032	5.729	-0.524	-0.524	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.019	-0.011	6.791	0.365	0.365	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.033	0.023	8.765	0.100	0.100	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.010	-0.006	12.397	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.047	-0.009	13.112	0.021	0.021	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.007	-0.022	9.966	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.950	-0.957	15.337	-0.343	-0.343	0.000	0.000	0.000	0.000
307	A	501	HOH	0	-0.030	-0.041	25.139	0.001	0.001	0.000	0.000	0.000	0.000
308	A	502	HOH	0	-0.016	-0.021	18.120	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	503	HOH	0	0.020	0.003	19.555	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	504	HOH	0	-0.022	-0.024	21.417	0.016	0.016	0.000	0.000	0.000	0.000
311	A	505	HOH	0	0.003	-0.011	29.236	0.001	0.001	0.000	0.000	0.000	0.000
312	A	508	HOH	0	-0.026	-0.029	19.402	-0.032	-0.032	0.000	0.000	0.000	0.000
313	A	509	HOH	0	-0.031	-0.027	17.746	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	510	HOH	0	-0.034	-0.041	17.593	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	511	HOH	0	-0.049	-0.037	35.565	0.004	0.004	0.000	0.000	0.000	0.000
316	A	513	HOH	0	-0.023	-0.028	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	514	HOH	0	-0.050	-0.039	40.458	0.003	0.003	0.000	0.000	0.000	0.000
318	A	515	HOH	0	0.034	0.020	34.854	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	516	HOH	0	-0.004	0.003	22.861	0.008	0.008	0.000	0.000	0.000	0.000
320	A	518	HOH	0	-0.010	-0.003	18.728	0.005	0.005	0.000	0.000	0.000	0.000
321	A	519	HOH	0	-0.043	-0.042	41.210	0.000	0.000	0.000	0.000	0.000	0.000
322	A	522	HOH	0	0.000	-0.005	40.976	0.002	0.002	0.000	0.000	0.000	0.000
323	A	523	HOH	0	0.004	0.003	28.326	0.002	0.002	0.000	0.000	0.000	0.000
324	A	524	HOH	0	0.015	-0.003	39.368	0.002	0.002	0.000	0.000	0.000	0.000
325	A	525	HOH	0	-0.003	-0.022	22.885	0.017	0.017	0.000	0.000	0.000	0.000
326	A	526	HOH	0	-0.027	-0.026	20.716	0.005	0.005	0.000	0.000	0.000	0.000
327	A	527	HOH	0	-0.028	-0.026	24.734	0.004	0.004	0.000	0.000	0.000	0.000
328	A	528	HOH	0	0.012	0.003	41.018	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	531	HOH	0	-0.005	-0.019	25.831	0.001	0.001	0.000	0.000	0.000	0.000
330	A	532	HOH	0	-0.022	-0.013	11.381	-0.101	-0.101	0.000	0.000	0.000	0.000
331	A	533	HOH	0	-0.045	-0.048	17.322	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	534	HOH	0	-0.010	0.003	28.865	0.011	0.011	0.000	0.000	0.000	0.000
333	A	535	HOH	0	-0.015	-0.013	17.546	0.022	0.022	0.000	0.000	0.000	0.000
334	A	536	HOH	0	-0.015	-0.037	16.430	-0.028	-0.028	0.000	0.000	0.000	0.000
335	A	539	HOH	0	-0.044	-0.049	34.608	0.004	0.004	0.000	0.000	0.000	0.000
336	A	541	HOH	0	-0.006	-0.014	23.507	0.001	0.001	0.000	0.000	0.000	0.000
337	A	542	HOH	0	-0.001	-0.017	29.208	0.006	0.006	0.000	0.000	0.000	0.000
338	A	544	HOH	0	0.019	0.005	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	545	HOH	0	-0.067	-0.057	29.977	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	546	HOH	0	-0.027	-0.023	14.126	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	547	HOH	0	-0.013	-0.013	35.393	0.001	0.001	0.000	0.000	0.000	0.000
342	A	549	HOH	0	-0.026	-0.036	15.944	-0.035	-0.035	0.000	0.000	0.000	0.000

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