FMO DATABASE

FMODB ID: 7JLNK

Calculation Name: 7NT3-B-Xray89

Preferred Name:

Target Type:

Ligand Name: ~{n}-[(1~{s})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{n}-propyl-prop-2-enamide

ligand 3-letter code: UQZ

PDB ID: 7NT3

Chain ID: B

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:

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	353
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4492496.507728
FMO2-HF: Nuclear repulsion	4366912.166586
FMO2-HF: Total energy	-125584.341141
FMO2-MP2: Total energy	-125937.470094

3D Structure

Snapshot

Ligand structure

UQZ

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.
-117.952	-84.664	64.379	-27.259	-70.408	0.068

Interactive mode: IFIE and PIEDA for fragment #353(B:703:UQZ )

Summations of interaction energy for fragment #353(B:703:UQZ )

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.
-117.952	-84.664	64.379	-27.259	-70.408	-0.068

Interaction energy analysis for fragmet #353(B:703:UQZ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.039

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	B	1	SER	0	0.037	0.016	34.474	0.000	0.000	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.057	-0.026	30.841	-0.003	-0.003	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.049	0.009	25.651	0.012	0.012	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.946	0.979	22.991	0.219	0.219	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.912	0.945	15.666	0.245	0.245	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.038	0.000	20.586	-0.024	-0.024	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.018	0.022	17.940	0.028	0.028	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.013	-0.008	19.836	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.005	-0.014	20.765	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.022	-0.002	18.625	0.018	0.018	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.020	0.022	20.355	0.033	0.033	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.923	0.953	22.947	-0.112	-0.112	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.041	0.033	16.929	0.021	0.021	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.847	-0.913	18.763	0.082	0.082	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.066	-0.016	19.785	0.006	0.006	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.044	-0.016	19.520	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.026	0.024	13.689	0.052	0.052	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.010	0.012	15.688	-0.068	-0.068	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.026	0.012	13.204	0.076	0.076	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.007	-0.001	11.367	-0.044	-0.044	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.002	-0.012	11.076	0.024	0.024	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.015	0.003	9.381	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.028	0.031	9.500	0.023	0.023	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.016	-0.004	9.107	-0.029	-0.029	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.026	0.014	4.846	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.013	0.009	7.929	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.063	-0.017	5.051	0.074	0.074	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.033	-0.022	8.618	-0.396	-0.396	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.037	0.013	10.399	0.126	0.126	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.024	-0.010	13.128	-0.053	-0.053	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.019	-0.020	15.993	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.011	0.004	19.387	-0.026	-0.026	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.803	-0.900	22.042	0.258	0.258	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.822	-0.891	24.130	0.254	0.254	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.021	-0.005	18.967	0.002	0.002	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.010	0.004	15.227	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.015	-0.001	14.687	0.001	0.001	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.026	0.005	10.052	-0.031	-0.031	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.013	0.013	6.174	-0.103	-0.103	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.843	0.892	6.029	-0.567	-0.567	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.067	-0.052	2.801	-6.890	-1.019	3.011	-2.002	-6.881	0.000
42	B	42	VAL	0	0.019	0.005	3.751	-0.812	-0.288	0.008	-0.123	-0.409	-0.001
43	B	43	ILE	0	-0.048	-0.035	6.128	-0.105	-0.105	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.056	-0.004	2.834	-1.860	-0.737	0.441	-0.399	-1.165	0.004
45	B	45	THR	0	-0.018	-0.033	5.258	-0.278	-0.278	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.030	-0.011	6.046	0.403	0.403	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.995	-0.989	7.232	0.903	0.903	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.841	-0.886	6.014	0.505	0.505	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.005	-0.001	2.797	-1.765	0.611	2.855	-0.987	-4.244	0.005
50	B	50	LEU	0	0.012	0.009	2.421	-5.434	-4.040	1.451	-1.130	-1.714	-0.022
51	B	51	ASN	0	-0.004	-0.010	5.281	-0.122	-0.078	-0.001	-0.001	-0.042	0.000
52	B	52	PRO	0	0.071	0.071	2.841	-0.061	0.504	0.157	-0.124	-0.599	-0.001
53	B	53	ASN	0	0.009	0.008	5.973	0.024	0.024	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.066	0.002	2.399	-1.014	0.048	0.716	-0.604	-1.174	-0.007
55	B	55	GLU	-1	-0.863	-0.933	8.721	0.327	0.327	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.837	-0.885	12.064	0.266	0.266	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.012	0.002	7.356	0.006	0.006	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.045	-0.030	11.354	0.023	0.023	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.012	0.003	12.959	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.770	0.872	14.256	-0.276	-0.276	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.869	0.956	10.482	-0.437	-0.437	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.000	-0.011	16.392	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.052	0.014	17.719	0.028	0.028	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.029	0.015	18.443	0.014	0.014	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.027	-0.007	14.966	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.001	-0.001	11.810	0.023	0.023	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.006	0.006	15.053	-0.023	-0.023	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.058	0.023	15.481	0.030	0.030	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.038	0.000	17.138	-0.023	-0.023	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.046	0.037	18.302	0.033	0.033	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.027	0.016	20.379	-0.026	-0.026	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.005	-0.024	21.442	0.008	0.008	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.039	-0.002	24.103	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.003	-0.016	19.067	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.023	-0.014	20.572	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.897	0.935	21.572	-0.160	-0.160	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.021	0.019	17.736	0.002	0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.088	-0.054	21.105	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.003	-0.012	21.427	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.027	0.003	15.994	0.015	0.015	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.037	0.025	16.696	-0.032	-0.032	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.018	0.021	10.420	0.033	0.033	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.019	-0.006	13.477	-0.067	-0.067	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.050	-0.020	12.428	0.040	0.040	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.027	-0.021	7.175	-0.070	-0.070	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.001	0.006	8.707	0.190	0.190	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.037	-0.014	10.858	-0.126	-0.126	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.854	0.917	12.460	-0.429	-0.429	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.013	-0.004	14.101	-0.044	-0.044	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.841	0.919	17.848	-0.260	-0.260	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.003	-0.009	20.407	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.853	-0.932	23.081	0.172	0.172	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.054	-0.010	25.937	-0.019	-0.019	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.021	0.005	25.592	0.018	0.018	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.011	-0.020	22.330	-0.044	-0.044	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.010	0.002	25.573	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.913	0.958	25.405	-0.128	-0.128	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.017	0.015	24.628	0.017	0.017	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.043	-0.007	24.023	-0.018	-0.018	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.834	0.861	26.853	-0.204	-0.204	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.055	-0.047	22.844	0.016	0.016	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.844	0.848	24.263	-0.257	-0.257	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.000	0.006	19.553	0.024	0.024	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.001	-0.007	20.659	-0.038	-0.038	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.821	0.894	15.411	-0.766	-0.766	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.031	-0.016	16.519	-0.070	-0.070	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.017	0.001	19.775	0.065	0.065	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.013	-0.001	18.853	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.002	-0.003	19.101	-0.040	-0.040	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.018	-0.003	20.105	-0.076	-0.076	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.014	-0.026	18.125	0.039	0.039	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.000	-0.001	12.573	0.037	0.037	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.016	0.015	16.210	-0.081	-0.081	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.017	0.016	9.691	0.139	0.139	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.016	0.002	13.130	-0.157	-0.157	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.062	0.049	9.174	0.199	0.199	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.044	-0.005	9.820	-0.209	-0.209	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.051	0.023	5.868	0.079	0.079	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.005	-0.007	11.031	-0.145	-0.145	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.041	0.021	13.333	-0.055	-0.055	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.039	-0.005	14.763	-0.039	-0.039	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.006	-0.030	14.051	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.061	-0.012	11.661	-0.113	-0.113	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.021	-0.002	13.549	-0.089	-0.089	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.018	-0.012	13.774	0.095	0.095	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.026	-0.006	8.089	-0.065	-0.065	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.060	0.027	14.659	0.106	0.106	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.089	-0.047	12.729	-0.074	-0.074	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.086	0.046	14.909	0.064	0.064	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.027	0.021	14.091	0.030	0.030	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.760	0.857	13.648	-0.095	-0.095	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.054	0.015	16.326	0.113	0.113	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.041	0.007	13.369	0.098	0.098	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.006	-0.014	14.787	0.167	0.167	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.034	-0.009	10.349	0.184	0.184	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.020	0.005	8.703	-0.163	-0.163	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.877	0.931	8.749	0.278	0.278	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.018	0.015	7.398	0.198	0.198	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.066	-0.038	6.428	-0.920	-0.920	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.014	-0.007	3.077	0.841	1.970	0.182	-0.417	-0.893	0.003
141	B	141	LEU	0	0.066	0.047	2.333	-10.947	-8.584	2.274	-1.887	-2.750	-0.017
142	B	142	ASN	0	0.057	0.013	2.458	-0.585	1.678	4.711	-1.120	-5.855	-0.006
143	B	143	GLY	0	0.037	0.025	3.643	-1.183	-1.332	0.108	0.478	-0.437	0.003
144	B	144	SER	0	0.008	0.009	3.922	-0.146	0.103	0.001	-0.066	-0.183	0.000
145	B	145	CYS	0	-0.028	0.004	3.002	-2.005	-1.104	0.988	-0.468	-1.420	0.000
146	B	146	GLY	0	0.067	0.017	5.662	-0.666	-0.666	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.058	-0.031	8.437	-0.477	-0.477	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.005	-0.010	10.326	0.242	0.242	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.021	-0.022	12.987	-0.132	-0.132	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.040	-0.046	14.416	0.031	0.031	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.048	0.026	18.229	-0.077	-0.077	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.037	-0.013	21.526	0.022	0.022	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.835	-0.913	24.567	0.183	0.183	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.027	-0.022	27.984	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.902	-0.956	29.214	0.135	0.135	0.000	0.000	0.000	0.000
156	B	156	CYM	-1	-0.793	-0.748	27.976	0.235	0.235	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.005	0.000	21.392	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.012	0.015	22.773	0.019	0.019	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.064	0.030	17.717	0.007	0.007	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.005	0.027	16.452	-0.033	-0.033	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.023	0.020	7.644	-0.041	-0.041	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.033	0.040	9.196	-0.167	-0.167	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.017	0.017	2.679	-5.378	-3.402	0.253	-0.864	-1.364	0.012
164	B	164	HIS	0	-0.024	-0.014	4.732	-0.473	-0.188	-0.001	-0.035	-0.249	0.000
165	B	165	MET	0	-0.001	-0.008	2.296	-8.104	-5.067	7.796	-3.594	-7.238	0.008
166	B	166	GLU	-1	-0.829	-0.880	1.772	-45.846	-52.213	26.300	-6.255	-13.679	-0.029
167	B	167	LEU	0	-0.010	0.000	2.439	-1.336	0.541	1.727	-1.042	-2.562	-0.015
168	B	168	PRO	0	0.010	-0.019	3.412	-2.669	-1.850	0.048	-0.274	-0.593	-0.002
169	B	169	THR	0	-0.027	-0.013	4.600	-0.437	-0.345	-0.001	-0.005	-0.087	0.000
170	B	170	GLY	0	0.016	0.023	4.450	0.026	0.078	-0.001	-0.006	-0.045	0.000
171	B	171	VAL	0	-0.052	-0.016	5.385	-0.469	-0.432	-0.001	-0.003	-0.034	0.000
172	B	172	HIS	0	-0.035	-0.020	2.823	3.124	4.469	0.078	-0.490	-0.933	0.002
173	B	173	ALA	0	0.059	0.022	6.353	-0.906	-0.906	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.037	0.002	6.544	1.341	1.341	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.039	-0.012	8.704	-0.217	-0.217	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.733	-0.849	11.571	0.781	0.781	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.008	-0.011	13.960	0.109	0.109	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.916	-0.939	16.054	0.398	0.398	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.003	0.017	12.533	-0.053	-0.053	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.020	-0.026	11.661	0.039	0.039	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.047	0.008	5.744	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.070	-0.016	11.889	-0.336	-0.336	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.062	0.019	12.360	0.222	0.222	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.072	-0.032	13.515	0.021	0.021	0.000	0.000	0.000	0.000
185	B	185	PHE	0	0.003	0.009	7.897	0.022	0.022	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.019	0.010	6.729	-0.485	-0.485	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.681	-0.789	2.958	0.854	2.188	0.074	-0.324	-1.084	0.001
188	B	188	ARG	1	0.889	0.941	2.415	-9.796	-7.715	3.272	-2.029	-3.324	-0.018
189	B	189	GLN	0	0.009	-0.001	2.586	-11.304	-4.629	7.932	-3.442	-11.165	0.012
190	B	190	THR	0	-0.009	-0.008	4.432	-2.414	-2.084	0.001	-0.046	-0.285	0.000
191	B	191	ALA	0	-0.003	-0.012	5.972	0.438	0.438	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.009	-0.003	5.799	-0.662	-0.662	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.003	-0.003	9.065	-0.100	-0.100	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.012	0.010	9.661	0.123	0.123	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.019	0.015	11.732	-0.196	-0.196	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.009	-0.013	14.760	-0.025	-0.025	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.835	-0.904	15.180	0.029	0.029	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.011	-0.011	17.217	-0.040	-0.040	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.017	-0.011	20.115	-0.007	-0.007	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.013	-0.007	18.708	0.033	0.033	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.015	-0.040	23.001	-0.029	-0.029	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.007	-0.003	25.931	-0.017	-0.017	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.010	-0.003	21.610	0.009	0.009	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.008	0.006	24.904	-0.015	-0.015	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.001	0.001	26.812	-0.010	-0.010	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.022	0.021	27.696	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.018	0.005	26.020	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.007	0.007	28.423	-0.011	-0.011	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.031	-0.051	31.624	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.004	0.001	30.017	0.000	0.000	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.009	-0.008	31.609	-0.005	-0.005	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.057	-0.015	33.091	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.004	0.005	34.336	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.049	-0.019	32.194	0.008	0.008	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.024	-0.011	35.938	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.879	-0.953	35.218	-0.100	-0.100	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.879	0.902	37.106	0.038	0.038	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.069	-0.027	33.450	0.007	0.007	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.018	-0.001	34.950	0.000	0.000	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.019	0.004	37.382	0.005	0.005	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.027	-0.030	39.720	0.001	0.001	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.922	0.956	42.532	0.031	0.031	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.084	-0.035	42.526	0.003	0.003	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.075	0.024	42.331	0.002	0.002	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.034	-0.028	38.198	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.023	0.016	41.544	0.005	0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.077	0.029	35.015	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.023	-0.018	37.015	0.006	0.006	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.778	-0.860	37.028	0.019	0.019	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.031	-0.014	31.411	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.042	0.008	32.658	-0.009	-0.009	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.011	0.000	32.345	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.059	-0.032	33.411	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.060	0.035	29.846	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.013	0.006	27.983	-0.008	-0.008	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.871	0.944	27.478	0.003	0.003	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.018	-0.008	27.158	-0.009	-0.009	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.037	-0.010	22.283	0.006	0.006	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.009	0.009	23.390	-0.007	-0.007	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.823	-0.872	23.341	0.207	0.207	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.004	0.002	25.945	-0.019	-0.019	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.009	0.017	28.802	0.011	0.011	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.010	-0.025	30.486	-0.011	-0.011	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.013	-0.018	33.031	-0.010	-0.010	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.800	-0.870	31.898	0.143	0.143	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.003	-0.004	27.130	-0.020	-0.020	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.024	-0.011	31.661	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.850	-0.926	35.140	0.078	0.078	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.064	-0.032	29.885	-0.006	-0.006	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.012	-0.004	30.676	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.019	0.021	34.131	-0.010	-0.010	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.029	-0.028	35.556	-0.008	-0.008	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.053	0.030	31.439	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.043	-0.016	36.167	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.005	-0.013	38.782	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.015	-0.005	36.627	-0.008	-0.008	0.000	0.000	0.000	0.000
257	B	257	THR	0	0.016	0.003	37.295	-0.006	-0.006	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.001	0.013	40.507	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.035	-0.001	38.987	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.056	0.056	39.534	0.004	0.004	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.056	0.020	35.141	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.008	-0.009	36.995	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.821	-0.901	39.184	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.007	0.015	34.258	-0.011	-0.011	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.092	-0.054	34.597	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.001	0.007	35.610	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.043	0.024	35.811	-0.007	-0.007	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.016	0.021	29.278	-0.009	-0.009	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.881	0.932	33.037	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.911	-0.936	35.017	-0.062	-0.062	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.011	-0.014	31.784	-0.009	-0.009	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.044	-0.017	28.443	-0.014	-0.014	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.063	-0.003	31.692	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.003	0.000	34.601	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.025	0.040	31.502	-0.011	-0.011	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.008	-0.017	28.898	0.016	0.016	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.049	-0.025	33.388	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.004	0.001	33.343	0.006	0.006	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.901	0.978	34.072	0.106	0.106	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.027	-0.019	29.519	-0.015	-0.015	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.013	0.011	29.644	0.014	0.014	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.000	0.008	28.310	-0.017	-0.017	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.002	0.008	27.545	-0.010	-0.010	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.017	-0.010	23.743	-0.036	-0.036	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.032	-0.004	25.769	0.026	0.026	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.052	-0.019	21.278	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.014	-0.016	25.463	0.008	0.008	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.910	-0.940	20.063	-0.259	-0.259	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.749	-0.825	19.664	-0.038	-0.038	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.714	-0.840	15.645	-0.072	-0.072	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.033	-0.016	19.935	0.004	0.004	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.009	-0.001	22.539	0.000	0.000	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.040	-0.011	25.042	-0.014	-0.014	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.004	0.011	26.584	-0.010	-0.010	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.764	-0.860	23.073	0.063	0.063	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.041	-0.017	26.302	-0.016	-0.016	0.000	0.000	0.000	0.000
297	B	297	VAL	0	-0.002	-0.005	29.004	-0.008	-0.008	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.829	0.928	22.709	-0.037	-0.037	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.055	-0.037	24.991	-0.020	-0.020	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.024	-0.005	29.857	-0.017	-0.017	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.016	-0.018	33.050	0.013	0.013	0.000	0.000	0.000	0.000
302	B	302	GLY	-1	-0.974	-0.955	36.864	-0.025	-0.025	0.000	0.000	0.000	0.000
303	B	801	HOH	0	-0.040	-0.031	39.652	0.002	0.002	0.000	0.000	0.000	0.000
304	B	802	HOH	0	0.027	0.014	24.415	-0.008	-0.008	0.000	0.000	0.000	0.000
305	B	803	HOH	0	0.002	-0.007	10.089	-0.057	-0.057	0.000	0.000	0.000	0.000
306	B	804	HOH	0	-0.015	-0.034	24.073	0.000	0.000	0.000	0.000	0.000	0.000
307	B	806	HOH	0	0.001	-0.006	40.736	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	808	HOH	0	-0.017	-0.012	42.657	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	810	HOH	0	-0.022	-0.020	21.265	-0.016	-0.016	0.000	0.000	0.000	0.000
310	B	812	HOH	0	-0.013	-0.026	12.758	0.059	0.059	0.000	0.000	0.000	0.000
311	B	813	HOH	0	-0.057	-0.055	24.054	-0.009	-0.009	0.000	0.000	0.000	0.000
312	B	815	HOH	0	-0.031	-0.022	13.994	-0.066	-0.066	0.000	0.000	0.000	0.000
313	B	816	HOH	0	-0.016	-0.017	23.578	0.006	0.006	0.000	0.000	0.000	0.000
314	B	817	HOH	0	0.030	0.020	40.688	0.000	0.000	0.000	0.000	0.000	0.000
315	B	820	HOH	0	-0.046	-0.040	29.193	0.000	0.000	0.000	0.000	0.000	0.000
316	B	822	HOH	0	0.004	-0.007	17.663	-0.004	-0.004	0.000	0.000	0.000	0.000
317	B	823	HOH	0	-0.016	-0.018	14.793	0.006	0.006	0.000	0.000	0.000	0.000
318	B	824	HOH	0	-0.010	-0.027	19.590	-0.015	-0.015	0.000	0.000	0.000	0.000
319	B	825	HOH	0	-0.027	-0.022	9.615	-0.084	-0.084	0.000	0.000	0.000	0.000
320	B	826	HOH	0	-0.063	-0.050	23.085	0.007	0.007	0.000	0.000	0.000	0.000
321	B	827	HOH	0	-0.046	-0.033	29.179	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	830	HOH	0	-0.021	-0.012	43.072	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	831	HOH	0	-0.003	-0.001	8.948	-0.004	-0.004	0.000	0.000	0.000	0.000
324	B	832	HOH	0	-0.031	-0.036	18.382	-0.008	-0.008	0.000	0.000	0.000	0.000
325	B	833	HOH	0	-0.016	-0.023	11.008	0.192	0.192	0.000	0.000	0.000	0.000
326	B	834	HOH	0	-0.042	-0.047	13.246	-0.030	-0.030	0.000	0.000	0.000	0.000
327	B	835	HOH	0	-0.039	-0.033	30.086	-0.006	-0.006	0.000	0.000	0.000	0.000
328	B	836	HOH	0	-0.045	-0.043	5.402	-0.010	-0.010	0.000	0.000	0.000	0.000
329	B	837	HOH	0	0.010	0.002	40.691	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	840	HOH	0	0.025	-0.002	18.047	-0.019	-0.019	0.000	0.000	0.000	0.000
331	B	842	HOH	0	-0.003	-0.005	25.715	-0.010	-0.010	0.000	0.000	0.000	0.000
332	B	844	HOH	0	-0.021	-0.024	18.165	0.029	0.029	0.000	0.000	0.000	0.000
333	B	846	HOH	0	-0.017	-0.016	7.645	-0.007	-0.007	0.000	0.000	0.000	0.000
334	B	847	HOH	0	-0.018	-0.026	7.615	0.017	0.017	0.000	0.000	0.000	0.000
335	B	848	HOH	0	-0.023	-0.022	8.777	0.009	0.009	0.000	0.000	0.000	0.000
336	B	849	HOH	0	0.042	0.022	27.103	-0.006	-0.006	0.000	0.000	0.000	0.000
337	B	850	HOH	0	0.019	0.012	40.544	0.000	0.000	0.000	0.000	0.000	0.000
338	B	851	HOH	0	0.012	-0.006	10.661	-0.011	-0.011	0.000	0.000	0.000	0.000
339	B	852	HOH	0	-0.026	-0.029	24.026	-0.014	-0.014	0.000	0.000	0.000	0.000
340	B	854	HOH	0	-0.014	-0.009	17.733	0.007	0.007	0.000	0.000	0.000	0.000
341	B	856	HOH	0	0.000	-0.014	25.758	-0.005	-0.005	0.000	0.000	0.000	0.000
342	B	860	HOH	0	-0.014	-0.008	44.619	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	861	HOH	0	0.023	0.015	46.144	0.000	0.000	0.000	0.000	0.000	0.000
344	B	862	HOH	0	-0.024	-0.022	38.990	0.003	0.003	0.000	0.000	0.000	0.000
345	B	863	HOH	0	0.042	0.021	23.745	0.003	0.003	0.000	0.000	0.000	0.000
346	B	865	HOH	0	-0.021	-0.023	41.142	0.003	0.003	0.000	0.000	0.000	0.000
347	B	867	HOH	0	-0.042	-0.025	17.873	-0.008	-0.008	0.000	0.000	0.000	0.000
348	B	868	HOH	0	-0.041	-0.029	15.258	0.012	0.012	0.000	0.000	0.000	0.000
349	B	869	HOH	0	-0.019	-0.010	16.236	0.003	0.003	0.000	0.000	0.000	0.000
350	B	874	HOH	0	-0.027	-0.029	16.808	0.010	0.010	0.000	0.000	0.000	0.000
351	B	875	HOH	0	-0.005	-0.012	9.183	0.046	0.046	0.000	0.000	0.000	0.000
352	B	876	HOH	0	0.016	0.006	43.251	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #353(B:703:UQZ )