FMO DATABASE

FMODB ID: R55Q8

Calculation Name: 7RNK-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3h,5h)-dione

ligand 3-letter code: 5ZT

PDB ID: 7RNK

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

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	348
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4556588.904753
FMO2-HF: Nuclear repulsion	4429812.301707
FMO2-HF: Total energy	-126776.603046
FMO2-MP2: Total energy	-127132.079624

3D Structure

Snapshot

Ligand structure

5ZT

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.
-131.588	-111.914	100.963	-41.039	-79.595	-0.043

Interactive mode: IFIE and PIEDA for fragment #348(A:401:5ZT)

Summations of interaction energy for fragment #348(A:401:5ZT)

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.
-131.588	-111.914	100.963	-41.039	-79.595	0.043

Interaction energy analysis for fragmet #348(A:401:5ZT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.028

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	A	1	SER	0	0.008	0.003	34.277	-0.011	-0.011	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.026	30.805	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.009	-0.004	25.207	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.901	0.947	23.497	-0.345	-0.345	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.866	0.924	17.698	-0.510	-0.510	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.010	0.021	20.145	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.028	17.456	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.003	19.191	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	-0.009	19.855	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.020	17.844	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.022	19.598	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.821	0.870	21.921	-0.342	-0.342	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.019	15.831	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.813	-0.873	17.395	0.698	0.698	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.023	18.297	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.010	18.168	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.019	11.876	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.002	14.161	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	-0.005	11.310	0.299	0.299	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.012	10.664	-0.163	-0.163	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.014	9.892	0.046	0.046	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.061	-0.022	9.790	0.086	0.086	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.019	9.975	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.016	9.356	0.207	0.207	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.030	0.008	4.644	-0.418	-0.304	-0.001	-0.004	-0.109	0.000
26	A	25	THR	0	0.015	0.007	6.529	0.231	0.231	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.061	-0.017	4.252	0.173	0.469	0.000	-0.020	-0.275	0.000
28	A	28	ASN	0	-0.016	-0.014	6.619	-0.935	-0.935	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.011	0.001	9.275	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.004	12.375	0.096	0.096	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.022	15.338	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.010	18.617	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.747	-0.860	21.412	0.135	0.135	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.859	-0.901	23.586	0.062	0.062	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	0.001	18.598	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.008	-0.007	14.488	0.064	0.064	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.013	14.441	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.012	9.538	0.184	0.184	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.022	0.012	5.971	-0.162	-0.162	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.908	5.232	1.650	1.650	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.057	-0.044	2.476	-7.713	-1.959	5.741	-2.847	-8.647	0.012
42	A	42	VAL	0	0.029	0.016	3.817	-0.460	0.066	0.004	-0.105	-0.425	0.000
43	A	43	ILE	0	-0.058	-0.021	6.274	0.170	0.170	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.027	1.974	-2.113	-4.475	7.839	-2.470	-3.007	0.017
45	A	45	THR	0	-0.019	-0.036	5.110	-1.103	-0.998	-0.001	-0.004	-0.101	0.000
46	A	46	SER	0	0.031	-0.021	5.330	0.369	0.369	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.957	-0.969	7.400	-0.315	-0.315	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.827	-0.890	5.228	-0.276	-0.276	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	-0.004	2.313	-3.425	-0.948	2.369	-1.265	-3.582	0.009
50	A	50	LEU	0	0.035	0.011	2.787	-3.504	-1.559	0.424	-0.915	-1.454	-0.014
51	A	51	ASN	0	-0.087	-0.049	5.478	-0.201	-0.201	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.009	0.034	3.090	-0.810	-0.053	0.044	-0.275	-0.526	0.001
53	A	53	ASN	0	-0.008	-0.018	5.813	-0.286	-0.286	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.023	1.968	-7.453	-7.359	4.702	-2.174	-2.622	-0.028
55	A	55	GLU	-1	-0.795	-0.886	7.738	-0.636	-0.636	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.822	-0.890	11.166	-0.363	-0.363	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.050	-0.036	6.131	0.025	0.025	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.008	-0.012	9.948	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.014	11.491	0.072	0.072	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.809	0.905	12.712	0.468	0.468	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.849	0.944	9.530	0.720	0.720	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	-0.009	14.866	0.047	0.047	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.005	16.942	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.007	0.000	18.772	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.004	0.018	14.830	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.010	11.345	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	-0.003	14.696	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.016	14.595	0.020	0.020	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.012	15.761	0.032	0.032	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.049	0.025	16.523	0.091	0.091	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.007	-0.001	17.799	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.017	19.053	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	0.004	21.782	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.024	0.014	19.624	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	0.004	19.324	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.864	0.918	20.702	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.037	0.019	17.715	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.075	-0.045	21.099	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.011	20.504	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.014	14.770	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.003	15.584	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.015	9.546	-0.146	-0.146	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.034	-0.006	13.098	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.020	-0.010	12.412	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	-0.010	7.865	-0.188	-0.188	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.018	-0.006	8.571	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.012	9.875	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.917	0.967	11.732	0.159	0.159	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.015	13.829	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.851	0.924	17.088	0.052	0.052	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.009	19.801	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.832	-0.911	22.560	0.037	0.037	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.004	24.840	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	-0.008	24.483	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.018	21.237	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.010	24.649	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.943	23.651	-0.351	-0.351	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.007	23.802	0.041	0.041	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.030	-0.001	22.601	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.859	0.906	25.410	-0.222	-0.222	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.041	22.161	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.853	0.921	22.964	-0.312	-0.312	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.004	0.006	19.387	0.062	0.062	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.001	20.280	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.816	0.888	15.264	-0.135	-0.135	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.019	0.002	15.643	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.072	0.045	19.419	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.005	18.438	0.051	0.051	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.020	18.733	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.005	0.018	19.614	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.042	-0.035	17.348	0.053	0.053	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.002	11.664	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.016	15.270	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.011	8.762	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.010	12.176	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.038	8.423	0.176	0.176	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.011	8.735	-0.536	-0.536	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.009	5.699	0.926	0.926	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.006	8.368	-0.341	-0.341	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.016	0.011	10.248	-0.280	-0.280	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.018	12.029	-0.206	-0.206	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.012	-0.030	12.444	0.239	0.239	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.046	-0.009	11.647	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	-0.002	13.013	-0.154	-0.154	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.009	12.987	0.153	0.153	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	-0.003	7.312	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	-0.004	13.977	0.119	0.119	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.053	-0.008	11.898	0.089	0.089	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.014	14.073	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.025	12.822	0.092	0.092	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.825	13.530	-0.494	-0.494	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.020	15.974	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.017	0.014	14.595	0.045	0.045	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	-0.004	14.982	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.018	-0.005	10.195	0.029	0.029	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	0.003	7.852	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.940	8.620	-0.215	-0.215	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.023	0.029	6.989	-0.129	-0.129	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.018	-0.015	6.695	-0.553	-0.553	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.014	2.566	-1.017	-0.338	3.236	-1.138	-2.776	0.012
141	A	141	LEU	0	0.071	0.050	2.929	-7.616	-4.618	0.648	-1.073	-2.573	0.000
142	A	142	ASN	0	0.006	-0.006	2.251	-13.755	-6.898	6.098	-5.094	-7.860	-0.004
143	A	143	GLY	0	0.039	0.024	1.904	-2.739	-7.064	8.393	-0.521	-3.547	0.032
144	A	144	SER	0	0.015	0.012	2.982	-4.785	-2.087	0.682	-0.831	-2.549	0.004
145	A	145	CYS	0	-0.055	-0.012	1.919	-9.791	-14.617	17.597	-5.536	-7.235	0.029
146	A	146	GLY	0	0.057	0.013	4.631	-0.448	-0.287	0.000	-0.037	-0.124	0.000
147	A	147	SER	0	-0.057	-0.020	6.843	-0.456	-0.456	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.008	-0.004	8.644	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.041	-0.026	11.492	0.120	0.120	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.033	13.359	-0.151	-0.151	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.053	0.017	17.114	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.022	-0.001	20.344	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.796	-0.879	23.584	0.312	0.312	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.014	-0.019	26.877	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.694	-0.852	28.481	0.240	0.240	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.128	-0.047	25.207	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.009	-0.006	20.074	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.034	-0.030	21.584	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.005	16.279	0.061	0.061	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.026	0.012	15.362	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.004	0.022	6.659	-0.379	-0.379	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.041	0.038	9.237	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.020	-0.010	1.799	-12.695	-16.634	12.358	-4.375	-4.043	0.042
164	A	163	HIS	1	0.808	0.899	5.331	-0.488	-0.488	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.006	0.011	2.532	-5.746	-2.618	1.680	-1.384	-3.424	-0.006
166	A	166	GLU	-1	-0.821	-0.882	1.823	-22.843	-21.309	11.139	-5.674	-6.999	-0.051
167	A	167	LEU	0	0.003	0.006	4.326	-2.207	-1.872	0.004	-0.081	-0.257	0.000
168	A	168	PRO	0	0.044	0.007	7.234	-0.277	-0.277	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.051	-0.030	9.453	0.059	0.059	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.041	0.036	6.300	0.266	0.266	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.010	6.601	0.350	0.350	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.048	-0.033	2.728	-0.064	1.628	0.917	-0.821	-1.788	0.008
173	A	173	ALA	0	0.050	0.018	6.026	-0.620	-0.620	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.011	-0.011	7.221	0.209	0.209	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.062	-0.025	9.289	-0.197	-0.197	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.827	11.869	0.326	0.326	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.002	-0.011	14.381	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.859	-0.888	16.363	0.039	0.039	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.000	12.672	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.031	12.037	-0.175	-0.175	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.041	-0.001	5.570	0.044	0.121	-0.001	-0.001	-0.075	0.000
182	A	182	TYR	0	-0.060	-0.008	11.578	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.074	0.025	12.258	0.041	0.041	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.067	-0.024	12.731	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	-0.019	7.701	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.001	-0.001	6.475	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.806	3.118	-2.927	-2.204	0.761	-0.281	-1.203	0.002
188	A	188	ARG	1	0.979	0.982	2.351	-6.563	-6.346	5.700	-1.890	-4.027	-0.021
189	A	189	GLN	0	-0.003	0.014	2.268	-4.744	-4.738	9.974	-1.246	-8.734	0.011
190	A	190	THR	0	-0.027	-0.019	4.480	-0.796	-0.668	0.013	-0.003	-0.138	0.000
191	A	191	ALA	0	0.009	-0.001	7.333	-0.069	-0.069	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.007	0.005	5.105	-0.081	0.004	-0.001	-0.002	-0.083	0.000
193	A	193	ALA	0	0.014	-0.004	9.930	-0.140	-0.140	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.004	0.008	12.758	0.056	0.056	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.005	14.352	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.004	17.301	0.013	0.013	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.905	16.197	0.310	0.310	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.019	-0.030	18.833	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.017	-0.003	20.531	0.037	0.037	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.009	18.907	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.031	23.313	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.037	0.010	26.085	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	0.001	21.332	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.009	0.029	25.043	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.009	26.782	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.016	27.209	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.032	-0.025	25.768	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.001	27.911	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.037	31.239	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.020	29.329	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.001	0.000	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.004	32.557	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.045	-0.017	33.505	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.056	-0.034	31.861	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.009	0.018	35.031	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.875	-0.942	33.152	0.160	0.160	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.968	0.958	36.164	-0.121	-0.121	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.043	-0.023	33.402	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.003	34.090	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.006	37.591	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	-0.006	39.832	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.954	0.979	42.815	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.059	-0.028	43.149	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.046	0.013	42.641	0.003	0.003	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.056	-0.009	38.675	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.004	-0.042	41.761	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.054	0.009	35.377	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.008	37.274	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.845	-0.890	38.733	0.054	0.054	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.023	-0.007	31.855	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	0.003	33.592	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.002	0.010	34.150	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.008	34.337	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.005	30.611	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.004	30.095	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.905	0.974	30.507	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.040	-0.027	29.042	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.052	-0.025	22.691	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	-0.013	25.026	0.023	0.023	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.885	23.954	0.131	0.131	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.025	0.010	26.822	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.014	29.706	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	0.001	31.264	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.030	33.724	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.883	-0.939	31.148	0.152	0.152	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.021	0.003	28.401	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.011	31.997	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.826	-0.907	35.315	0.112	0.112	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.026	-0.007	29.400	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.070	-0.033	30.352	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.026	33.619	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.004	-0.019	34.702	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.009	30.678	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.020	35.423	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.016	38.287	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.020	35.826	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.026	-0.030	36.895	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.009	0.011	40.036	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	-0.002	39.050	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.061	0.067	39.419	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.022	35.117	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.004	-0.003	37.290	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.803	-0.902	39.550	0.089	0.089	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.005	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.031	35.066	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.007	36.140	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.025	-0.014	36.463	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.001	29.873	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.887	0.929	33.604	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.929	35.763	0.069	0.069	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	-0.001	32.133	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.044	-0.016	29.184	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.039	0.009	32.642	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.046	35.769	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.001	0.012	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.009	0.001	29.107	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.064	-0.043	33.319	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.009	32.518	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.891	0.975	33.355	-0.096	-0.096	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.006	29.508	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.025	-0.006	29.703	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.013	0.008	28.161	0.015	0.015	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	0.002	27.430	0.020	0.020	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	0.008	24.731	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	-0.003	25.759	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.019	21.822	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.016	-0.004	25.479	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.783	-0.872	20.170	0.430	0.430	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.821	19.836	0.310	0.310	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.769	-0.864	15.427	0.679	0.679	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.019	19.699	0.051	0.051	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.011	-0.001	21.800	-0.039	-0.039	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	-0.002	24.352	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.015	24.868	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.811	22.167	0.437	0.437	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.034	0.015	25.343	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.024	0.016	28.189	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.838	0.912	22.025	-0.432	-0.432	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.022	-0.037	24.503	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.052	-0.021	28.806	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.061	-0.035	32.032	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	0.017	31.495	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.028	-0.008	30.501	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.016	-0.009	29.584	0.017	0.017	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.050	-0.032	26.711	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.833	-0.864	29.308	0.291	0.291	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.010	-0.015	19.978	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	512	HOH	0	-0.009	-0.025	11.487	0.002	0.002	0.000	0.000	0.000	0.000
309	A	516	HOH	0	-0.017	-0.014	22.094	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	518	HOH	0	-0.022	-0.027	22.189	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	520	HOH	0	0.001	-0.005	6.135	-0.413	-0.413	0.000	0.000	0.000	0.000
312	A	521	HOH	0	-0.065	-0.048	21.242	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	522	HOH	0	-0.018	-0.020	6.397	0.145	0.145	0.000	0.000	0.000	0.000
314	A	523	HOH	0	-0.018	-0.018	14.479	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	525	HOH	0	-0.040	-0.047	13.078	0.044	0.044	0.000	0.000	0.000	0.000
316	A	526	HOH	0	-0.003	-0.003	22.654	0.002	0.002	0.000	0.000	0.000	0.000
317	A	530	HOH	0	-0.025	-0.032	11.326	0.079	0.079	0.000	0.000	0.000	0.000
318	A	532	HOH	0	-0.015	-0.019	20.128	0.013	0.013	0.000	0.000	0.000	0.000
319	A	533	HOH	0	-0.020	-0.020	20.752	0.005	0.005	0.000	0.000	0.000	0.000
320	A	535	HOH	0	0.025	0.020	26.738	0.003	0.003	0.000	0.000	0.000	0.000
321	A	536	HOH	0	-0.063	-0.051	22.706	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	540	HOH	0	-0.014	-0.011	20.166	0.008	0.008	0.000	0.000	0.000	0.000
323	A	543	HOH	0	-0.020	-0.039	23.808	0.014	0.014	0.000	0.000	0.000	0.000
324	A	544	HOH	0	0.035	0.022	11.829	0.017	0.017	0.000	0.000	0.000	0.000
325	A	550	HOH	0	-0.006	-0.005	16.943	0.023	0.023	0.000	0.000	0.000	0.000
326	A	551	HOH	0	-0.016	-0.015	16.767	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	552	HOH	0	-0.025	-0.027	18.251	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	553	HOH	0	-0.011	-0.025	18.191	0.013	0.013	0.000	0.000	0.000	0.000
329	A	556	HOH	0	-0.004	-0.002	21.151	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	558	HOH	0	-0.019	-0.009	23.455	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	559	HOH	0	-0.036	-0.030	7.402	0.028	0.028	0.000	0.000	0.000	0.000
332	A	560	HOH	0	-0.041	-0.032	21.654	0.003	0.003	0.000	0.000	0.000	0.000
333	A	561	HOH	0	-0.038	-0.024	21.453	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	562	HOH	0	-0.027	-0.035	4.571	0.300	0.357	0.000	-0.004	-0.053	0.000
335	A	566	HOH	0	0.010	-0.011	19.990	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	568	HOH	0	-0.012	-0.023	20.707	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	570	HOH	0	-0.010	-0.016	2.749	-4.793	-3.110	0.644	-0.968	-1.359	-0.012
338	A	572	HOH	0	-0.050	-0.041	10.530	-0.051	-0.051	0.000	0.000	0.000	0.000
339	A	573	HOH	0	0.040	0.017	18.950	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	574	HOH	0	-0.016	-0.029	5.422	0.215	0.215	0.000	0.000	0.000	0.000
341	A	575	HOH	0	-0.008	-0.006	24.794	0.000	0.000	0.000	0.000	0.000	0.000
342	A	581	HOH	0	-0.002	0.000	27.740	0.007	0.007	0.000	0.000	0.000	0.000
343	A	595	HOH	0	0.001	-0.005	22.852	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	600	HOH	0	0.037	0.016	26.177	0.000	0.000	0.000	0.000	0.000	0.000
345	A	601	HOH	0	0.032	0.020	25.169	0.005	0.005	0.000	0.000	0.000	0.000
346	A	603	HOH	0	-0.008	-0.009	19.346	0.026	0.026	0.000	0.000	0.000	0.000
347	A	605	HOH	0	0.043	0.020	21.322	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #348(A:401:5ZT)