FMO DATABASE

FMODB ID: YQL92

Calculation Name: 7MHQ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide | zinc ion

Ligand 3-letter code: DMS | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7MHQ

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4351348.461378
FMO2-HF: Nuclear repulsion	4227915.496245
FMO2-HF: Total energy	-123432.965133
FMO2-MP2: Total energy	-123780.434018

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: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.
-5.376	-1.207	0.94	-2.352	-2.757	-0.011

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 : -0.013 / 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	0.003	-0.011	3.784	-2.441	-0.171	-0.015	-1.195	-1.061	0.006
4	A	4	ARG	1	0.890	0.930	6.576	1.320	1.320	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.825	0.914	9.742	0.334	0.334	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.039	-0.001	8.464	0.098	0.098	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.023	13.227	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.010	-0.007	15.707	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.001	16.279	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.030	18.740	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.029	22.185	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.871	0.926	22.765	0.281	0.281	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.016	25.410	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.907	24.066	-0.273	-0.273	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.030	28.356	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.016	30.937	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.023	30.552	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	0.001	33.442	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.007	-0.012	37.031	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.017	39.279	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.001	42.155	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.068	-0.004	45.214	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.019	48.104	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.002	49.057	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.055	-0.011	43.721	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	-0.017	41.670	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.014	0.007	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.033	34.829	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.005	36.892	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.005	31.433	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.052	-0.031	35.283	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	-0.011	32.452	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.884	36.474	-0.106	-0.106	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.892	-0.939	38.965	-0.086	-0.086	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	-0.010	40.350	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	0.008	38.819	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.015	0.015	36.981	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	-0.004	37.906	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.031	37.591	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.891	40.220	0.074	0.074	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.005	0.013	39.173	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	0.004	42.922	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.059	-0.033	44.514	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.089	-0.024	46.815	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.030	-0.030	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.021	-0.020	46.927	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.965	-0.975	48.510	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.757	-0.863	49.873	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.013	0.008	43.513	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.015	0.020	47.731	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.055	-0.037	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.047	47.931	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.009	-0.007	50.900	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.039	45.356	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.938	-0.966	50.650	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.863	-0.928	52.992	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.076	-0.041	51.172	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.042	-0.030	49.071	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.021	0.030	52.606	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.935	55.965	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.918	0.970	52.296	0.059	0.059	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	0.008	54.099	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.016	51.904	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.002	0.012	51.315	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.087	-0.034	52.312	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.074	0.016	46.624	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.008	45.743	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.008	41.674	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.012	-0.005	41.421	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.054	0.041	37.645	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.004	37.578	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.024	38.181	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	-0.006	40.814	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.021	-0.013	42.328	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.018	41.091	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.852	0.912	45.267	0.075	0.075	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.024	46.424	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.037	48.768	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	0.002	49.421	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.028	47.966	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	-0.001	47.087	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.020	45.981	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.015	40.866	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.009	41.542	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	-0.011	40.569	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.008	37.977	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.017	41.340	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.956	41.605	0.076	0.076	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.015	42.985	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.887	0.960	43.862	0.071	0.071	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	-0.015	42.732	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.815	-0.899	45.992	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.016	43.251	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.063	0.010	40.485	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.010	0.009	34.367	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.050	-0.022	36.708	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.881	0.934	30.592	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.044	0.034	31.855	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.066	-0.016	28.301	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.911	0.920	28.500	0.157	0.157	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.029	0.003	28.696	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.930	0.974	27.903	0.156	0.156	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.006	30.560	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.022	27.401	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.794	0.893	30.522	0.094	0.094	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.016	0.012	25.832	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.004	-0.006	27.105	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	-0.001	26.639	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.011	23.621	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.001	-0.005	21.860	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.034	-0.031	17.750	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	0.003	20.828	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.032	0.014	19.131	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.011	21.426	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.010	0.011	23.793	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.024	0.027	25.914	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	0.005	28.271	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.025	30.493	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	0.000	34.561	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.014	35.146	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.034	-0.008	31.790	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.033	-0.036	27.442	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.034	-0.021	28.261	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.011	24.161	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.018	19.504	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.013	19.525	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.046	0.033	16.243	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.075	-0.016	19.119	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.020	21.017	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.020	22.505	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.761	0.852	23.246	0.134	0.134	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.058	0.019	26.981	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.062	-0.010	29.811	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.021	-0.023	31.093	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	0.009	30.997	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.013	26.672	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.947	22.142	0.201	0.201	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.010	0.008	25.501	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.021	-0.023	26.343	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.040	-0.024	28.173	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.038	31.424	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.006	-0.005	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.073	0.037	36.992	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.012	-0.005	32.447	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.037	-0.013	33.683	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.012	35.222	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.022	29.783	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.002	28.384	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.026	25.826	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.041	21.814	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	-0.001	20.776	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.023	-0.010	20.208	0.027	0.027	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.945	-0.974	19.547	-0.249	-0.249	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.025	0.028	19.368	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.937	21.696	-0.192	-0.192	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.015	24.469	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.033	-0.011	24.698	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.002	-0.009	24.924	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.036	0.010	26.079	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.003	26.415	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.014	28.197	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.033	30.059	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.020	0.008	31.412	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.056	-0.034	33.194	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.028	-0.016	35.866	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.873	-0.922	34.318	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.006	0.005	35.869	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.006	-0.016	37.684	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.019	35.711	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.007	0.017	34.573	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.002	30.291	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.038	30.406	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.020	32.034	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.000	33.638	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.012	34.456	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.765	-0.855	32.834	-0.111	-0.111	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.018	31.513	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.968	-0.982	35.094	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.043	0.030	37.314	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.025	37.960	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.065	0.018	36.670	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.011	30.776	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.024	34.719	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.070	-0.028	36.473	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.016	35.079	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.002	40.121	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.730	-0.842	41.476	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.872	0.935	42.909	0.057	0.057	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.008	-0.006	40.535	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.030	-0.022	44.363	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	-0.011	44.007	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.003	40.813	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.019	-0.012	39.963	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.027	0.042	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	-0.002	37.065	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	-0.007	33.171	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.864	-0.911	28.626	-0.108	-0.108	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.017	-0.019	29.242	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.007	-0.016	22.816	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	0.003	22.361	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.026	21.834	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.033	0.005	20.593	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.011	18.291	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.016	16.940	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.019	-0.019	16.519	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.007	0.015	14.773	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.008	12.080	0.020	0.020	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.009	11.603	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.038	12.092	0.063	0.063	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.017	8.433	0.072	0.072	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.010	-0.005	7.257	0.035	0.035	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.040	-0.013	8.061	0.222	0.222	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.042	-0.020	5.170	0.203	0.203	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.064	-0.054	2.547	-3.259	-1.390	0.957	-1.141	-1.685	-0.017
215	A	215	GLY	0	0.012	0.022	4.593	0.789	0.765	-0.001	-0.004	0.029	0.000
216	A	216	ASP	-1	-0.838	-0.923	7.541	0.390	0.390	0.000	0.000	0.000	0.000
217	A	217	ARG	1	1.005	0.980	10.103	-0.619	-0.619	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.072	-0.035	12.979	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.018	12.669	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.009	14.307	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.030	-0.047	18.035	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.884	0.972	20.506	-0.148	-0.148	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.001	0.000	21.648	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.001	-0.035	24.323	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.059	-0.018	26.460	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.068	-0.067	28.466	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.038	27.287	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.014	29.844	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.781	-0.878	32.068	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.020	0.015	24.556	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	-0.002	29.459	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.005	0.018	30.884	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	0.000	28.454	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	0.001	27.839	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	-0.008	29.096	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.875	0.973	32.270	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.030	28.473	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.012	-0.007	29.158	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.001	22.533	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.836	-0.875	26.739	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.002	27.766	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.015	23.546	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.020	-0.039	27.675	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.032	-0.006	27.509	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.792	-0.869	27.431	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.014	-0.006	23.908	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.046	-0.023	22.825	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.877	-0.933	22.999	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.069	-0.021	19.860	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.028	-0.022	17.635	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.031	18.394	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.027	0.006	16.390	0.025	0.025	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.042	0.030	12.322	0.024	0.024	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.017	14.713	0.047	0.047	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.043	-0.022	17.291	0.027	0.027	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.079	-0.045	11.937	0.053	0.053	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.028	-0.035	11.151	0.054	0.054	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.027	13.644	0.035	0.035	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.006	14.496	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.055	0.034	17.891	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.096	0.036	20.252	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	0.004	21.388	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.792	-0.892	21.232	0.114	0.114	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.013	14.536	0.014	0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.076	-0.034	19.770	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.019	0.007	22.785	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.035	-0.005	19.313	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.026	-0.007	20.217	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.891	0.926	21.642	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.823	-0.886	23.627	0.070	0.070	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.014	18.763	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.016	23.082	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.041	25.856	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.044	-0.040	25.762	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.021	-0.011	26.250	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.048	0.004	18.486	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.007	-0.013	22.073	0.013	0.013	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.059	0.024	21.122	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.863	0.931	13.392	-0.381	-0.381	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	0.001	13.798	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.002	12.168	0.077	0.077	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.013	0.002	6.980	-0.067	-0.067	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	-0.009	10.322	-0.116	-0.116	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.005	12.962	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.005	-0.007	15.565	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.020	-0.011	18.325	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	0.008	17.763	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.772	-0.868	15.669	-0.296	-0.296	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.758	-0.845	17.383	-0.143	-0.143	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.756	-0.875	17.893	-0.237	-0.237	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	0.003	11.598	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.013	-0.025	15.700	0.058	0.058	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.006	15.105	-0.047	-0.047	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	-0.004	14.514	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.809	13.647	-0.414	-0.414	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.006	9.640	-0.130	-0.130	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.016	-0.009	9.639	-0.088	-0.088	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.958	10.540	0.303	0.303	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.025	-0.012	6.562	-0.462	-0.462	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.041	-0.005	4.380	-0.171	-0.117	-0.001	-0.012	-0.040	0.000
301	A	301	SER	0	-0.028	-0.017	6.686	0.204	0.204	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.084	0.021	8.142	-0.120	-0.120	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.024	0.040	9.211	-0.173	-0.173	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.072	-0.038	8.609	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.136	-0.062	11.195	0.029	0.029	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.940	-0.944	14.790	-0.208	-0.208	0.000	0.000	0.000	0.000
307	A	602	HOH	0	0.026	0.001	13.259	-0.055	-0.055	0.000	0.000	0.000	0.000
308	A	604	HOH	0	0.027	0.001	31.917	0.000	0.000	0.000	0.000	0.000	0.000
309	A	606	HOH	0	-0.041	-0.033	29.170	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	607	HOH	0	-0.004	-0.024	29.148	0.004	0.004	0.000	0.000	0.000	0.000
311	A	611	HOH	0	0.036	0.030	13.451	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	612	HOH	0	0.048	0.031	39.194	0.000	0.000	0.000	0.000	0.000	0.000
313	A	614	HOH	0	-0.036	-0.029	19.196	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	615	HOH	0	0.000	-0.009	40.118	0.001	0.001	0.000	0.000	0.000	0.000
315	A	617	HOH	0	-0.024	-0.037	15.889	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	620	HOH	0	-0.030	-0.041	23.536	0.005	0.005	0.000	0.000	0.000	0.000
317	A	621	HOH	0	-0.017	-0.031	16.430	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	623	HOH	0	-0.002	-0.010	40.328	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	624	HOH	0	-0.001	-0.001	25.365	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	625	HOH	0	-0.016	-0.004	13.693	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	626	HOH	0	-0.003	-0.010	31.852	0.002	0.002	0.000	0.000	0.000	0.000
322	A	627	HOH	0	-0.022	-0.028	33.321	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	628	HOH	0	0.025	0.006	16.845	0.017	0.017	0.000	0.000	0.000	0.000
324	A	634	HOH	0	-0.008	-0.011	11.659	-0.066	-0.066	0.000	0.000	0.000	0.000

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