FMO DATABASE

FMODB ID: Q8QMY

Calculation Name: 7NTV-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-n-cyclopropyl-5-phenyl-thiophene-3-carboxamide

ligand 3-letter code: US8

PDB ID: 7NTV

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	338
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4413760.764347
FMO2-HF: Nuclear repulsion	4289638.689728
FMO2-HF: Total energy	-124122.074619
FMO2-MP2: Total energy	-124471.422625

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.
-4.632	-0.937	0.091	-2.037	-1.749	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 : 0.000 / 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	-0.004	-0.014	3.839	-3.428	-0.989	-0.015	-1.433	-0.991	0.008
4	A	4	ARG	1	0.929	0.959	6.800	1.224	1.224	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.910	0.956	10.015	0.301	0.301	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.007	7.980	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.023	13.147	0.059	0.059	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.009	15.193	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.003	15.776	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.007	18.186	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.023	21.644	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.925	0.954	21.292	0.290	0.290	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.035	24.818	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.790	-0.855	23.577	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.004	0.015	27.732	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.061	-0.026	29.843	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.027	0.025	29.849	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.004	32.736	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	0.000	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.015	38.753	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.014	41.504	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.020	44.619	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.009	47.593	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.012	-0.009	48.383	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.007	43.232	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.011	-0.018	40.004	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.025	38.067	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.031	-0.023	34.025	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.001	36.104	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.005	30.837	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.048	-0.028	34.544	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.021	0.012	31.645	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.891	35.747	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.917	38.356	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.022	-0.014	39.901	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	0.003	38.276	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.002	36.359	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.034	0.013	37.220	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.021	37.333	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.801	0.890	39.942	0.075	0.075	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.022	-0.035	39.380	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.014	42.445	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.079	-0.041	44.222	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.025	47.104	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.001	-0.021	47.854	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	-0.020	48.731	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.934	-0.957	49.969	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.785	-0.866	50.843	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.011	44.228	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.008	0.018	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.074	-0.057	50.992	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.041	48.224	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.037	0.020	51.497	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.010	45.846	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.916	-0.957	50.726	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.841	-0.907	52.856	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.017	-0.001	51.310	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	-0.031	48.899	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.033	-0.008	52.148	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.786	0.880	55.625	0.046	0.046	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.837	0.945	50.802	0.059	0.059	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.003	-0.023	54.013	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.001	50.819	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.057	0.016	50.287	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	0.006	51.663	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.006	46.296	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.020	0.001	46.326	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.049	0.019	40.874	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.049	-0.018	40.744	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.039	37.649	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.016	36.650	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.051	-0.041	37.396	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	0.015	40.558	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.023	0.011	42.305	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.010	39.946	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.858	0.909	44.549	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.020	45.559	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.075	-0.052	47.811	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.003	48.911	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.868	0.938	47.348	0.056	0.056	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.007	0.013	46.596	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.006	45.288	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.036	0.037	40.657	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.019	0.015	41.317	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.024	40.605	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.008	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.039	-0.018	40.962	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.952	41.006	0.080	0.080	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.009	42.503	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.862	0.932	43.233	0.069	0.069	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.004	41.860	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.842	-0.910	45.164	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.008	41.573	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.003	39.794	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.006	-0.002	33.451	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.010	36.197	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.806	0.894	31.203	0.127	0.127	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.008	0.008	31.091	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	-0.004	27.756	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.923	0.952	27.212	0.162	0.162	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.107	-0.076	28.234	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.904	0.944	26.192	0.192	0.192	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	0.005	30.080	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.006	27.434	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.793	0.885	30.752	0.107	0.107	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.026	-0.006	25.753	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.016	27.732	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.002	27.018	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.034	0.013	24.048	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.010	0.016	22.281	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.004	-0.021	18.191	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.028	-0.012	21.131	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.019	18.970	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.012	21.198	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.007	23.548	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.063	0.046	25.466	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	0.001	27.772	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.035	0.012	29.885	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.009	34.008	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.017	34.711	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.010	0.003	31.606	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.016	-0.033	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.031	27.694	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.008	23.698	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.001	19.106	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.016	-0.007	19.396	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.022	0.014	16.516	0.024	0.024	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.003	19.189	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.024	21.237	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.001	0.038	22.929	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.715	0.828	23.258	0.151	0.151	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.009	26.804	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.007	29.876	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.021	-0.026	31.137	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.016	-0.005	30.979	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.004	26.606	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.873	0.926	24.906	0.145	0.145	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.047	0.029	25.175	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.026	26.035	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.059	-0.038	27.969	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.078	0.051	31.060	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.042	0.012	34.055	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.017	36.536	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.004	0.007	32.127	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	0.000	33.144	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.052	0.004	34.811	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.047	-0.022	29.311	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.020	-0.022	27.937	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.019	25.594	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.036	21.190	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.045	0.018	20.744	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.025	0.003	19.529	0.027	0.027	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.833	-0.913	19.614	-0.246	-0.246	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.008	-0.002	20.083	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.781	-0.899	20.981	-0.194	-0.194	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.057	0.000	23.693	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.018	0.013	24.253	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.039	-0.025	24.885	0.027	0.027	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.072	0.023	26.027	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.020	26.374	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.002	0.026	28.216	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.040	30.059	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.022	0.014	31.371	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.013	0.008	33.161	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.004	-0.002	35.846	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.855	-0.915	34.203	-0.110	-0.110	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.030	-0.012	35.199	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.008	-0.014	36.772	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.017	34.718	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.032	0.025	33.278	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.008	30.348	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.034	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.018	32.049	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.004	33.738	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.007	34.511	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.845	32.768	-0.120	-0.120	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.037	-0.030	31.307	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.894	-0.910	34.875	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	0.003	37.304	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.052	-0.048	37.594	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.005	36.574	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.051	0.001	30.754	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.014	34.767	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.079	-0.025	36.532	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.014	-0.012	35.015	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.001	-0.008	40.478	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.700	-0.804	41.721	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.935	0.980	43.243	0.059	0.059	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	-0.003	44.898	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.021	-0.023	45.483	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.009	0.008	44.975	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.003	41.297	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.026	0.000	39.421	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.029	34.305	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.040	0.029	36.395	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.017	34.306	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.899	28.743	-0.121	-0.121	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.031	29.564	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.037	-0.014	23.321	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.007	22.492	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.022	22.052	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.041	0.009	20.601	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.014	-0.003	18.381	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.024	17.094	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.009	16.979	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.015	15.110	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.006	12.500	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.007	12.162	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.046	12.259	0.018	0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.009	8.811	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.002	7.601	-0.134	-0.134	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.006	7.958	0.096	0.096	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.013	5.611	0.089	0.089	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.078	-0.044	3.249	-1.821	-0.592	0.107	-0.602	-0.734	-0.003
215	A	215	GLY	0	-0.007	0.002	4.429	1.048	1.075	-0.001	-0.002	-0.024	0.000
216	A	216	ASP	-1	-0.846	-0.919	6.922	0.501	0.501	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.986	0.965	9.581	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.040	-0.016	12.607	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.041	0.022	12.594	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.030	13.860	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.023	-0.014	17.800	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.955	0.981	21.459	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.020	-0.003	23.940	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.050	0.021	24.181	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.017	26.324	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.007	-0.024	28.682	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.028	28.452	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	0.018	30.487	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.806	-0.869	31.390	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.005	-0.014	25.014	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.032	-0.036	29.549	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	-0.003	31.445	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.007	28.634	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.002	-0.010	28.528	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.044	0.013	29.657	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.881	0.958	32.600	0.020	0.020	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.016	28.655	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.002	29.669	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.013	-0.014	23.012	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.889	27.155	-0.088	-0.088	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.015	0.006	28.263	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.056	-0.017	23.812	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.001	-0.043	27.783	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.022	27.573	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.807	-0.882	27.429	-0.096	-0.096	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.016	0.016	23.950	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.002	22.786	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.909	22.845	-0.090	-0.090	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.037	20.106	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.021	17.637	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.050	0.037	18.185	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.024	16.430	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.023	0.019	12.180	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.004	0.017	15.095	0.017	0.017	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.013	17.896	0.023	0.023	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.026	10.122	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.035	-0.039	11.345	0.025	0.025	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.014	0.005	13.864	0.031	0.031	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.011	14.304	0.015	0.015	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.043	0.040	18.032	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.041	20.455	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.005	-0.007	21.631	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.894	-0.942	20.439	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.051	0.028	14.546	0.018	0.018	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.030	19.844	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.034	0.005	23.019	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	-0.030	19.018	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.025	-0.003	20.609	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.849	0.918	21.824	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.807	-0.900	23.391	0.014	0.014	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.000	18.221	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.036	-0.014	22.786	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.130	-0.057	25.755	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.063	-0.039	25.545	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.019	24.366	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.008	-0.009	17.075	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.012	20.754	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.010	22.147	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.855	0.938	16.928	-0.115	-0.115	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.017	0.004	13.594	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.035	-0.009	12.279	0.054	0.054	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	0.003	7.143	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.044	-0.012	10.417	-0.095	-0.095	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.006	-0.008	12.729	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.013	15.788	0.033	0.033	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	-0.007	18.900	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.010	18.068	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.830	15.004	-0.214	-0.214	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.821	17.588	-0.181	-0.181	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.754	-0.833	18.063	-0.222	-0.222	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.010	12.161	-0.049	-0.049	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.012	0.003	15.900	0.035	0.035	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.006	15.297	-0.056	-0.056	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.012	14.716	-0.040	-0.040	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.717	-0.789	13.917	-0.483	-0.483	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.002	0.009	9.939	-0.156	-0.156	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.014	0.003	9.801	-0.160	-0.160	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.878	0.927	10.743	0.478	0.478	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.008	-0.022	6.851	-0.270	-0.270	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.058	-0.025	5.940	-0.667	-0.667	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.056	-0.037	6.985	0.347	0.347	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.020	0.021	8.231	0.112	0.112	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.035	-0.021	8.727	0.134	0.134	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.008	-0.003	12.374	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.952	-0.975	14.226	-0.290	-0.290	0.000	0.000	0.000	0.000
306	A	601	HOH	0	-0.018	-0.028	21.225	0.003	0.003	0.000	0.000	0.000	0.000
307	A	603	HOH	0	-0.022	-0.012	12.109	-0.047	-0.047	0.000	0.000	0.000	0.000
308	A	604	HOH	0	-0.047	-0.045	19.868	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	606	HOH	0	-0.065	-0.052	21.259	0.004	0.004	0.000	0.000	0.000	0.000
310	A	607	HOH	0	-0.001	-0.029	17.563	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	608	HOH	0	-0.036	-0.049	24.159	0.005	0.005	0.000	0.000	0.000	0.000
312	A	610	HOH	0	-0.045	-0.046	26.768	0.007	0.007	0.000	0.000	0.000	0.000
313	A	611	HOH	0	-0.025	-0.034	33.097	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	612	HOH	0	-0.018	-0.027	28.612	0.002	0.002	0.000	0.000	0.000	0.000
315	A	613	HOH	0	-0.002	-0.015	17.761	0.004	0.004	0.000	0.000	0.000	0.000
316	A	614	HOH	0	-0.033	-0.038	31.479	0.004	0.004	0.000	0.000	0.000	0.000
317	A	615	HOH	0	-0.029	-0.038	40.054	0.001	0.001	0.000	0.000	0.000	0.000
318	A	616	HOH	0	-0.059	-0.056	28.650	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	617	HOH	0	-0.042	-0.036	11.263	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	619	HOH	0	0.030	0.015	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	620	HOH	0	-0.016	-0.040	16.518	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	621	HOH	0	-0.036	-0.024	18.752	-0.019	-0.019	0.000	0.000	0.000	0.000
323	A	622	HOH	0	-0.020	-0.023	20.937	0.015	0.015	0.000	0.000	0.000	0.000
324	A	625	HOH	0	-0.028	-0.029	31.888	0.003	0.003	0.000	0.000	0.000	0.000
325	A	626	HOH	0	-0.022	-0.031	16.212	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	627	HOH	0	0.030	0.017	32.587	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	629	HOH	0	-0.044	-0.044	40.876	0.000	0.000	0.000	0.000	0.000	0.000
328	A	631	HOH	0	-0.036	-0.029	26.520	0.003	0.003	0.000	0.000	0.000	0.000
329	A	633	HOH	0	0.007	0.001	13.986	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	634	HOH	0	-0.003	-0.003	51.415	0.000	0.000	0.000	0.000	0.000	0.000
331	A	635	HOH	0	-0.010	-0.013	45.473	0.000	0.000	0.000	0.000	0.000	0.000
332	A	636	HOH	0	-0.009	-0.010	25.468	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	637	HOH	0	-0.004	-0.002	32.763	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	641	HOH	0	-0.036	-0.020	20.358	0.008	0.008	0.000	0.000	0.000	0.000
335	A	645	HOH	0	0.010	0.004	16.266	0.018	0.018	0.000	0.000	0.000	0.000
336	A	646	HOH	0	-0.017	-0.020	18.350	0.013	0.013	0.000	0.000	0.000	0.000
337	A	647	HOH	0	-0.036	-0.023	39.688	0.000	0.000	0.000	0.000	0.000	0.000
338	A	649	HOH	0	-0.002	-0.013	50.899	-0.001	-0.001	0.000	0.000	0.000	0.000

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