FMO DATABASE

FMODB ID: Q1KYY

Calculation Name: 7NTT-A-Xray89

Preferred Name:

Target Type:

Ligand Name: formic acid

Ligand 3-letter code: FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7NTT

Chain ID: A

ChEMBL ID:

UniProt ID:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4476343.443144
FMO2-HF: Nuclear repulsion	4351313.137384
FMO2-HF: Total energy	-125030.30576
FMO2-MP2: Total energy	-125382.231061

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.
-6.055	-2.261	0.341	-2.03	-2.105	-0.005

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 : -0.014 / q_NPA : -0.003

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	-0.002	-0.011	3.836	-2.640	-0.900	-0.001	-0.964	-0.776	0.005
4	A	4	ARG	1	0.946	0.965	6.488	1.569	1.569	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.941	9.743	0.409	0.409	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.003	0.020	8.174	0.091	0.091	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.034	13.127	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.007	15.368	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.002	15.933	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.027	18.374	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.024	21.858	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.824	0.891	22.828	0.344	0.344	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.023	24.924	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.909	23.686	-0.328	-0.328	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.018	27.927	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.010	30.383	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.063	0.014	29.931	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.001	32.821	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.008	-0.006	36.372	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.018	38.762	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	-0.009	41.636	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.066	-0.025	44.587	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.005	47.639	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.021	-0.024	47.911	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.025	-0.001	43.542	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.014	0.018	40.026	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.010	38.159	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.067	-0.037	34.171	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.036	0.011	36.227	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.010	30.975	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.002	34.769	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	-0.001	31.911	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.891	35.979	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.821	-0.886	38.617	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.018	-0.010	40.055	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.008	-0.001	38.540	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.021	-0.007	36.651	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.004	37.432	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.017	37.334	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.847	0.909	39.950	0.097	0.097	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.055	-0.054	39.221	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.039	0.017	42.518	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.064	-0.039	44.176	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.020	46.507	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.002	-0.006	47.050	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.051	0.004	46.898	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.932	-0.977	47.827	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.820	-0.885	49.935	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	0.001	43.220	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.018	0.007	47.478	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.071	-0.037	49.886	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.035	47.536	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.008	50.843	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.059	-0.018	45.293	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.873	-0.931	50.401	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.787	-0.885	52.975	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.039	-0.021	50.618	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.039	-0.025	49.083	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.027	-0.002	52.180	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.763	0.869	55.737	0.061	0.061	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.874	0.969	50.539	0.079	0.079	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.009	53.870	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.029	50.851	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.028	0.008	50.259	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.048	-0.024	51.601	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	-0.001	46.059	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.004	46.306	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.018	41.102	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.003	0.004	40.497	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.035	0.019	37.724	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	-0.005	37.211	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.025	37.769	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	0.004	40.719	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.010	0.009	42.002	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.016	-0.002	39.968	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.892	0.935	44.544	0.084	0.084	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.018	45.758	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.085	-0.054	48.012	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.015	49.029	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	-0.018	47.648	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.005	46.762	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.022	45.837	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.029	40.915	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.013	41.569	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	0.000	40.454	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.013	-0.007	37.838	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.004	41.172	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.877	0.936	41.139	0.106	0.106	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.012	42.735	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.829	0.918	43.379	0.099	0.099	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.003	42.137	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.854	-0.914	45.434	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.050	-0.021	41.801	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	-0.003	40.118	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.036	-0.030	33.798	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.003	36.366	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.907	0.962	31.341	0.186	0.186	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.032	0.025	31.328	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	0.000	27.961	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.914	28.059	0.223	0.223	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.045	28.395	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.898	0.949	26.663	0.244	0.244	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.011	30.359	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.012	-0.016	27.473	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.896	30.642	0.132	0.132	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.022	25.864	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.016	-0.005	27.266	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.012	26.868	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.015	24.149	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.003	0.021	22.206	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.011	-0.031	17.902	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.004	0.018	20.901	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.020	19.107	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.006	21.311	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.012	23.559	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.048	25.548	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	0.008	27.793	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.055	0.024	30.104	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	0.000	34.094	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.012	34.883	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.015	32.525	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.005	-0.026	27.233	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.074	-0.035	27.710	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.005	23.663	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.012	19.135	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	0.004	19.236	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.015	0.016	16.118	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.044	-0.017	18.851	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.048	0.010	20.992	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.024	22.489	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.833	22.925	0.204	0.204	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.020	26.336	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.022	0.015	29.344	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.015	-0.007	30.691	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.005	30.711	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.001	26.447	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.942	25.400	0.187	0.187	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.014	25.182	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.029	26.187	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.025	-0.024	27.914	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.044	31.231	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.061	0.028	34.168	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.053	0.031	37.189	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.047	-0.037	31.852	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.053	-0.021	33.179	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.015	35.041	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.025	29.435	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	-0.011	28.239	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.036	-0.027	25.712	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.016	-0.025	21.579	0.022	0.022	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	0.001	20.672	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.017	19.753	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.894	-0.944	20.014	-0.317	-0.317	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.033	0.001	20.222	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.784	-0.881	21.231	-0.265	-0.265	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.036	-0.004	24.095	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.011	-0.011	24.550	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.013	0.001	25.218	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.066	0.030	26.311	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.007	0.004	26.346	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.011	0.019	28.115	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.042	30.010	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	0.025	31.248	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.024	-0.010	33.047	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.037	0.033	35.895	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.864	-0.922	33.964	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.020	-0.004	35.730	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.006	37.330	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.023	36.104	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.021	34.278	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.007	30.370	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.027	30.215	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.021	32.091	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.005	33.500	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.016	34.373	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.826	32.794	-0.154	-0.154	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	-0.004	31.497	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.866	-0.886	35.089	-0.123	-0.123	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.020	37.356	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.038	37.665	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.006	36.531	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.080	-0.019	30.707	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.062	0.024	34.504	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.032	36.183	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	0.010	34.529	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.024	39.716	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.709	-0.791	41.385	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.908	0.949	42.657	0.074	0.074	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.025	0.007	41.732	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.059	-0.032	44.094	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.023	0.005	43.448	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.012	-0.001	40.660	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.022	-0.001	40.290	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.016	34.947	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	-0.003	36.433	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.015	34.146	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.901	28.626	-0.156	-0.156	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.036	29.248	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.030	-0.018	23.156	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.016	22.157	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.031	21.747	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.008	20.354	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.028	0.015	18.072	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.016	16.819	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.009	0.004	16.748	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.014	14.835	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.035	-0.025	12.289	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.020	0.007	11.912	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.030	12.204	0.053	0.053	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.006	0.009	8.548	0.049	0.049	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	0.002	7.376	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.009	0.005	7.849	0.194	0.194	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.010	5.383	0.261	0.261	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.044	2.904	-3.283	-1.222	0.343	-1.062	-1.342	-0.010
215	A	215	GLY	0	-0.011	-0.006	4.476	0.771	0.764	-0.001	-0.004	0.013	0.000
216	A	216	ASP	-1	-0.866	-0.933	7.142	0.450	0.450	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.943	0.957	9.771	-0.893	-0.893	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.039	12.850	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.038	0.029	12.469	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.010	14.250	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.020	0.016	18.043	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.954	21.581	-0.182	-0.182	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.006	0.009	24.321	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.079	0.036	25.174	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.044	26.532	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	-0.003	28.739	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.076	0.028	27.787	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.032	-0.015	30.184	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.809	-0.898	32.119	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.044	-0.015	24.613	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	0.001	29.323	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.006	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.018	-0.009	29.078	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	0.003	28.004	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.007	29.287	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.966	32.532	0.012	0.012	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.025	28.324	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	0.001	29.152	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	0.012	21.932	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.826	-0.859	26.780	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	-0.005	27.888	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	-0.001	23.604	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	-0.001	27.597	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.009	-0.025	27.216	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.778	-0.862	27.001	-0.105	-0.105	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.005	23.830	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.010	22.704	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.824	-0.889	22.654	-0.077	-0.077	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.015	-0.001	19.948	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.018	17.388	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.047	0.040	18.118	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.022	16.268	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.009	0.007	11.920	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.028	14.644	0.046	0.046	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.021	17.339	0.040	0.040	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.024	-0.007	10.109	0.066	0.066	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.051	11.372	0.070	0.070	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.023	13.802	0.055	0.055	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	-0.003	14.446	0.019	0.019	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.068	18.095	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.052	0.026	20.206	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.008	21.560	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.850	-0.932	21.054	0.066	0.066	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.008	14.651	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.091	-0.047	19.787	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.001	0.000	22.963	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.018	19.128	0.009	0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.021	-0.010	20.331	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.914	0.956	21.684	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.896	-0.961	23.448	0.063	0.063	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.022	-0.006	18.076	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.018	22.699	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.084	-0.043	25.561	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.013	25.710	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.019	24.568	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.008	17.238	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.037	-0.021	21.146	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.020	0.005	22.223	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.901	0.974	16.657	-0.242	-0.242	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.009	14.569	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.001	12.170	0.076	0.076	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.009	0.014	6.893	-0.106	-0.106	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.021	-0.002	10.082	-0.131	-0.131	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.026	12.518	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.010	15.445	0.051	0.051	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.009	18.328	0.018	0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.020	17.653	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.805	-0.825	14.827	-0.322	-0.322	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.748	-0.822	17.547	-0.226	-0.226	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.829	-0.919	18.031	-0.313	-0.313	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.008	11.886	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.006	-0.008	15.620	0.043	0.043	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.004	15.053	-0.065	-0.065	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.017	14.523	-0.039	-0.039	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.718	-0.796	13.674	-0.615	-0.615	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.028	0.016	9.524	-0.194	-0.194	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.040	0.027	9.525	-0.186	-0.186	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.842	0.929	10.622	0.646	0.646	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.025	-0.028	6.853	-0.465	-0.465	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.047	5.646	-0.578	-0.578	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.059	-0.038	6.545	0.158	0.158	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.016	8.265	0.123	0.123	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.030	-0.017	8.790	0.191	0.191	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.033	-0.010	12.368	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.042	-0.032	14.537	0.047	0.047	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.832	-0.884	18.184	-0.332	-0.332	0.000	0.000	0.000	0.000
307	A	505	HOH	0	0.007	-0.026	17.592	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	506	HOH	0	0.024	0.012	23.347	0.005	0.005	0.000	0.000	0.000	0.000
309	A	507	HOH	0	-0.057	-0.055	28.889	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	516	HOH	0	-0.031	-0.045	15.907	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	519	HOH	0	-0.014	-0.031	28.732	0.002	0.002	0.000	0.000	0.000	0.000
312	A	524	HOH	0	-0.046	-0.039	21.274	0.010	0.010	0.000	0.000	0.000	0.000
313	A	525	HOH	0	-0.015	-0.030	43.175	0.002	0.002	0.000	0.000	0.000	0.000
314	A	530	HOH	0	-0.029	-0.036	38.482	0.000	0.000	0.000	0.000	0.000	0.000
315	A	535	HOH	0	-0.049	-0.039	23.003	0.001	0.001	0.000	0.000	0.000	0.000
316	A	537	HOH	0	-0.012	-0.015	15.364	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	539	HOH	0	-0.022	-0.014	17.818	0.010	0.010	0.000	0.000	0.000	0.000
318	A	541	HOH	0	-0.012	-0.019	35.088	0.003	0.003	0.000	0.000	0.000	0.000
319	A	542	HOH	0	-0.010	-0.011	53.376	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	548	HOH	0	-0.046	-0.042	29.660	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	549	HOH	0	-0.015	-0.019	18.570	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	552	HOH	0	-0.028	-0.015	11.841	-0.078	-0.078	0.000	0.000	0.000	0.000
323	A	554	HOH	0	-0.019	-0.028	32.957	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	555	HOH	0	0.003	-0.013	32.090	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	556	HOH	0	-0.026	-0.043	16.283	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	562	HOH	0	0.000	-0.013	23.936	0.003	0.003	0.000	0.000	0.000	0.000
327	A	563	HOH	0	-0.003	-0.012	25.365	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	565	HOH	0	0.000	-0.004	20.990	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	567	HOH	0	0.007	-0.005	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	568	HOH	0	-0.002	-0.006	11.746	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	569	HOH	0	-0.040	-0.042	40.788	0.000	0.000	0.000	0.000	0.000	0.000
332	A	573	HOH	0	0.037	0.018	53.800	0.000	0.000	0.000	0.000	0.000	0.000
333	A	574	HOH	0	0.002	0.002	13.663	-0.056	-0.056	0.000	0.000	0.000	0.000
334	A	575	HOH	0	0.002	-0.008	22.398	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	576	HOH	0	-0.009	-0.008	15.883	0.026	0.026	0.000	0.000	0.000	0.000
336	A	577	HOH	0	0.003	-0.002	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	580	HOH	0	-0.017	-0.020	45.381	0.002	0.002	0.000	0.000	0.000	0.000
338	A	583	HOH	0	-0.035	-0.036	40.948	0.001	0.001	0.000	0.000	0.000	0.000
339	A	588	HOH	0	0.019	0.007	25.186	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	589	HOH	0	-0.020	-0.018	18.095	0.016	0.016	0.000	0.000	0.000	0.000
341	A	597	HOH	0	-0.049	-0.048	26.876	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	599	HOH	0	-0.016	-0.015	34.716	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	603	HOH	0	-0.004	-0.007	23.631	0.008	0.008	0.000	0.000	0.000	0.000
344	A	604	HOH	0	-0.030	-0.025	25.278	0.003	0.003	0.000	0.000	0.000	0.000
345	A	605	HOH	0	-0.025	-0.024	53.408	0.000	0.000	0.000	0.000	0.000	0.000

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