FMO DATABASE

FMODB ID: 1446Z

Calculation Name: 7RNH-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 5ZW

PDB ID: 7RNH

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	347
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4546042.841052
FMO2-HF: Nuclear repulsion	4419456.673339
FMO2-HF: Total energy	-126586.167713
FMO2-MP2: Total energy	-126941.208847

3D Structure

Snapshot

Ligand structure

5ZW

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.
-105.870	-90.423	70.564	-28.412	-57.601	-0.044

Interactive mode: IFIE and PIEDA for fragment #347(A:401:5ZW)

Summations of interaction energy for fragment #347(A:401:5ZW)

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.
-105.87	-90.423	70.564	-28.412	-57.601	0.044

Interaction energy analysis for fragmet #347(A:401:5ZW)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.009

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	-0.009	0.001	33.969	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.034	-0.018	30.877	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.008	25.196	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.897	0.939	23.349	-0.343	-0.343	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.829	0.913	17.565	-0.500	-0.500	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.006	20.135	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.012	17.409	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.012	19.129	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.004	19.837	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.022	17.893	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.028	19.739	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.839	0.893	21.877	-0.381	-0.381	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.017	15.886	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.798	-0.860	17.396	0.708	0.708	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.068	-0.016	18.411	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	0.003	-0.004	18.172	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.018	11.969	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	14.265	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.009	11.113	0.247	0.247	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.017	10.705	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.020	9.866	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.010	9.784	0.182	0.182	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.016	0.014	10.004	-0.305	-0.305	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.010	-0.021	9.236	0.208	0.208	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.013	0.017	4.697	-0.271	-0.158	-0.001	-0.004	-0.108	0.000
26	A	25	THR	0	-0.009	-0.021	6.713	0.315	0.315	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.062	-0.029	4.495	0.107	0.367	-0.001	-0.016	-0.245	0.000
28	A	28	ASN	0	-0.029	-0.018	6.749	-0.778	-0.778	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.004	9.418	-0.173	-0.173	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.001	12.527	0.087	0.087	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.037	-0.019	15.488	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	-0.003	18.797	0.025	0.025	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.898	21.683	0.242	0.242	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.846	-0.901	23.799	0.169	0.169	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.004	18.745	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.005	-0.007	14.678	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.010	0.005	14.623	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	0.004	9.788	0.103	0.103	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.028	6.180	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.859	0.906	6.762	-1.072	-1.072	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.044	-0.036	2.487	-5.926	-1.190	3.487	-1.694	-6.529	0.001
42	A	42	VAL	0	0.013	0.005	3.812	-2.656	-2.170	0.004	-0.132	-0.358	-0.001
43	A	43	ILE	0	-0.061	-0.032	6.344	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.075	-0.023	3.164	-0.074	0.615	0.127	-0.131	-0.685	0.000
45	A	45	THR	0	-0.006	-0.025	5.295	-0.940	-0.881	-0.001	-0.003	-0.055	0.000
46	A	46	SER	0	0.023	-0.025	5.511	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.973	-0.982	7.292	-0.564	-0.564	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.828	-0.883	6.135	-0.480	-0.480	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.020	-0.012	2.347	-2.680	-0.617	2.321	-0.938	-3.446	0.008
50	A	50	LEU	0	-0.006	0.000	4.266	0.689	0.871	0.007	0.138	-0.326	0.000
51	A	51	ASN	0	-0.058	-0.040	7.081	0.112	0.112	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.002	0.035	3.907	-0.569	-0.289	0.011	-0.052	-0.240	0.000
53	A	53	ASN	0	0.003	-0.008	7.110	0.041	0.041	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.032	3.316	-0.933	-0.191	0.293	-0.300	-0.735	-0.001
55	A	55	GLU	-1	-0.799	-0.893	9.682	0.118	0.118	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.838	-0.903	13.166	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.031	7.775	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.005	-0.006	11.828	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.014	13.431	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.812	0.902	14.305	0.180	0.180	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.843	0.950	10.203	0.526	0.526	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.012	-0.004	15.824	0.058	0.058	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.000	17.528	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.012	0.006	18.743	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.009	14.775	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.011	11.703	-0.107	-0.107	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.005	14.785	0.075	0.075	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.036	0.020	14.577	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.014	15.718	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.026	16.538	0.089	0.089	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	-0.003	17.943	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.017	19.360	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	0.002	22.093	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.001	-0.001	20.641	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.003	19.359	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.910	0.953	20.805	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.035	0.016	17.793	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.079	-0.047	21.194	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.003	21.513	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.019	16.143	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.003	17.011	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.009	0.020	11.280	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.021	-0.003	14.320	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.016	13.502	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	-0.005	8.545	0.019	0.019	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.003	9.491	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.009	10.967	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.952	12.988	-0.196	-0.196	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.004	13.895	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.919	17.707	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	0.001	19.965	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.850	-0.924	22.710	0.099	0.099	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.052	-0.020	25.080	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.009	24.711	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.014	21.432	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.005	24.787	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.804	0.899	21.970	-0.409	-0.409	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.026	0.017	23.841	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.034	-0.003	22.498	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.861	0.908	25.541	-0.269	-0.269	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.044	22.247	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.848	0.920	23.104	-0.381	-0.381	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.009	0.000	19.420	0.057	0.057	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.006	20.276	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.888	15.808	-0.319	-0.319	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.030	-0.004	15.551	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.062	0.032	19.328	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.002	18.364	0.042	0.042	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.015	18.672	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.012	0.018	19.594	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.046	-0.041	17.302	0.052	0.052	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.002	11.630	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.018	15.244	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.013	8.737	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.008	12.152	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.037	8.470	0.189	0.189	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.053	-0.012	8.719	-0.559	-0.559	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.000	-0.016	5.718	0.900	0.900	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.005	8.378	-0.299	-0.299	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.012	10.259	-0.278	-0.278	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.022	11.994	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.023	-0.035	12.487	0.238	0.238	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.033	-0.006	11.639	-0.177	-0.177	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.010	13.003	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.010	12.947	0.162	0.162	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	0.004	7.236	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.025	0.008	13.881	0.131	0.131	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.073	-0.021	11.900	0.080	0.080	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.016	14.160	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.005	0.032	12.762	0.083	0.083	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.684	0.800	13.490	-0.444	-0.444	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.010	15.968	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.012	0.023	14.520	0.064	0.064	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.015	-0.012	14.899	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	-0.004	10.126	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	0.000	7.850	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.889	0.952	8.589	-0.294	-0.294	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.028	6.920	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.012	-0.013	6.517	-0.615	-0.615	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.005	-0.007	2.594	-1.352	-0.313	2.540	-1.048	-2.531	0.011
141	A	141	LEU	0	0.054	0.041	2.754	-8.002	-5.042	0.926	-1.187	-2.699	-0.001
142	A	142	ASN	0	0.030	0.013	1.908	-20.643	-17.160	14.486	-7.593	-10.376	-0.020
143	A	143	GLY	0	0.028	0.017	1.826	-2.092	-8.939	11.384	-0.626	-3.910	0.036
144	A	144	SER	0	0.023	0.015	2.986	-5.094	-2.376	0.601	-0.841	-2.479	0.004
145	A	145	CYS	0	-0.043	-0.001	2.763	-6.337	-6.336	6.691	-2.065	-4.627	0.008
146	A	146	GLY	0	0.060	0.012	4.656	-0.328	-0.187	0.000	-0.024	-0.116	0.000
147	A	147	SER	0	-0.060	-0.023	6.909	-0.379	-0.379	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	-0.005	8.705	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.042	-0.028	11.536	0.113	0.113	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.033	13.278	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.048	0.014	17.032	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.013	0.003	20.287	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.813	-0.889	23.534	0.356	0.356	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.007	-0.022	26.843	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.748	-0.883	28.538	0.285	0.285	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.071	-0.015	25.341	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.011	20.016	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.026	-0.021	21.657	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.027	0.002	16.342	0.056	0.056	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.020	0.008	15.307	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.016	6.600	-0.417	-0.417	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.034	9.404	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.025	-0.020	1.797	-12.898	-16.798	11.819	-4.130	-3.789	0.042
164	A	163	HIS	0	0.012	0.008	5.450	-0.354	-0.354	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.041	-0.014	2.794	-5.585	-3.251	0.397	-0.776	-1.956	-0.001
166	A	166	GLU	-1	-0.806	-0.880	1.814	-22.491	-21.567	11.369	-5.540	-6.752	-0.047
167	A	167	LEU	0	-0.025	-0.010	4.339	-2.425	-2.082	0.004	-0.083	-0.264	0.000
168	A	168	PRO	0	0.035	0.000	7.231	-0.186	-0.186	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.028	9.536	0.092	0.092	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	0.036	6.126	0.329	0.329	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	0.007	6.529	0.439	0.439	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.053	-0.037	2.760	-0.130	1.684	0.822	-0.861	-1.776	0.008
173	A	173	ALA	0	0.041	0.014	6.022	-0.672	-0.672	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.001	7.160	0.227	0.227	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.003	9.475	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.737	-0.834	12.288	0.550	0.550	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.002	-0.015	14.530	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.871	-0.896	16.407	0.282	0.282	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.020	0.006	13.158	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.023	12.675	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	0.008	6.164	0.050	0.050	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.003	12.158	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.079	0.031	12.639	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.018	13.249	0.026	0.026	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.012	8.168	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	0.005	7.079	0.170	0.170	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.791	3.735	0.146	0.599	0.023	-0.120	-0.356	0.001
188	A	188	ARG	1	0.933	0.952	2.827	-0.342	0.444	3.244	-1.508	-2.521	-0.004
189	A	189	GLN	0	0.001	0.015	3.785	-1.460	-1.990	0.011	1.131	-0.612	0.000
190	A	190	THR	0	0.014	-0.003	4.849	-0.060	0.040	0.000	-0.006	-0.095	0.000
191	A	191	ALA	0	-0.029	-0.010	8.087	-0.419	-0.419	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.006	0.007	5.461	0.511	0.511	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	-0.004	10.252	-0.280	-0.280	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.008	0.007	12.490	0.111	0.111	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.007	14.439	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.023	-0.021	17.210	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.789	-0.877	16.829	0.255	0.255	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.030	18.895	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.029	-0.012	20.532	0.034	0.034	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.010	18.801	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.030	23.262	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.010	26.014	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	0.002	21.300	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.008	0.023	25.033	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.008	26.732	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.016	27.138	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.016	-0.015	25.825	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.005	27.977	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.032	31.293	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.015	29.287	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.002	-0.001	31.088	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.000	0.014	32.479	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.033	0.000	33.466	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.045	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.010	34.995	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.854	-0.929	33.148	0.144	0.144	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.926	0.929	36.130	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.054	-0.026	33.315	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.004	34.173	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.007	37.644	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.017	-0.015	39.824	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.990	0.993	42.821	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.060	-0.017	43.249	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.042	0.017	42.524	0.005	0.005	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.032	-0.005	38.761	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.001	-0.034	41.625	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.061	0.018	35.362	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.011	37.340	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.879	38.777	0.054	0.054	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.011	-0.009	31.747	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.011	-0.008	33.624	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.007	0.012	34.127	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	-0.011	34.249	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	-0.003	30.550	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.008	29.766	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.881	0.965	30.366	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.040	29.081	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.057	-0.025	22.638	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	-0.004	24.940	0.022	0.022	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.851	-0.883	23.958	0.130	0.130	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.043	0.006	26.780	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.005	-0.013	29.624	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.006	-0.042	31.247	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.046	-0.002	33.691	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.820	-0.876	32.104	0.145	0.145	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.019	0.010	28.227	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.014	31.914	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.858	-0.937	35.223	0.134	0.134	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.023	29.321	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.023	30.336	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.028	33.546	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.017	34.622	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.017	30.726	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.023	35.471	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.021	38.315	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.011	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.039	36.843	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.008	0.012	39.973	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.011	38.979	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.044	0.046	39.319	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.074	0.034	35.028	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.003	-0.007	37.336	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.922	-0.953	39.402	0.094	0.094	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.044	0.024	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.080	-0.043	35.082	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.017	0.017	36.158	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	-0.003	36.423	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.006	29.913	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.875	0.925	33.741	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.831	-0.930	35.772	0.055	0.055	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.005	32.080	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.044	-0.017	29.330	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.064	-0.004	32.685	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.051	35.738	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	0.029	32.252	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.015	29.004	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.064	-0.037	33.258	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.008	32.728	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.901	0.978	33.666	-0.078	-0.078	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.012	-0.016	29.386	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.000	0.013	29.635	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.007	28.119	0.014	0.014	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.002	27.422	0.020	0.020	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	0.002	24.624	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.010	25.628	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.016	21.709	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.011	-0.001	25.379	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.878	20.190	0.403	0.403	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.823	19.775	0.291	0.291	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.714	-0.838	15.389	0.659	0.659	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	-0.013	19.650	0.055	0.055	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.007	0.003	21.786	-0.040	-0.040	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.001	24.322	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.016	24.878	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.802	22.065	0.457	0.457	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.041	0.019	25.246	0.000	0.000	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.028	0.019	28.107	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.881	0.941	21.911	-0.451	-0.451	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.006	-0.027	24.416	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.061	-0.020	28.730	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.064	-0.043	32.047	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.010	31.496	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.044	-0.009	29.897	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.018	-0.005	29.448	0.019	0.019	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.056	-0.038	26.845	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.854	-0.889	28.255	0.340	0.340	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.018	-0.026	20.628	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	505	HOH	0	-0.019	-0.022	15.248	-0.041	-0.041	0.000	0.000	0.000	0.000
309	A	507	HOH	0	-0.009	-0.023	11.578	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	511	HOH	0	-0.005	-0.009	7.500	0.054	0.054	0.000	0.000	0.000	0.000
311	A	512	HOH	0	-0.025	-0.036	13.055	0.032	0.032	0.000	0.000	0.000	0.000
312	A	513	HOH	0	-0.014	-0.020	20.028	0.013	0.013	0.000	0.000	0.000	0.000
313	A	514	HOH	0	0.003	-0.004	6.168	-0.410	-0.410	0.000	0.000	0.000	0.000
314	A	517	HOH	0	-0.027	-0.022	11.381	0.013	0.013	0.000	0.000	0.000	0.000
315	A	518	HOH	0	-0.038	-0.038	6.029	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	520	HOH	0	-0.010	-0.012	39.002	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	526	HOH	0	-0.008	-0.021	18.276	0.017	0.017	0.000	0.000	0.000	0.000
318	A	527	HOH	0	-0.060	-0.046	21.325	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	528	HOH	0	-0.062	-0.048	22.708	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	530	HOH	0	-0.015	-0.011	20.198	0.004	0.004	0.000	0.000	0.000	0.000
321	A	532	HOH	0	0.001	-0.003	6.680	0.162	0.162	0.000	0.000	0.000	0.000
322	A	535	HOH	0	-0.022	-0.020	14.928	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	536	HOH	0	-0.025	-0.033	11.295	0.065	0.065	0.000	0.000	0.000	0.000
324	A	538	HOH	0	-0.001	-0.007	22.619	0.005	0.005	0.000	0.000	0.000	0.000
325	A	541	HOH	0	-0.008	-0.010	14.843	0.002	0.002	0.000	0.000	0.000	0.000
326	A	542	HOH	0	-0.015	-0.011	12.714	0.021	0.021	0.000	0.000	0.000	0.000
327	A	543	HOH	0	-0.023	-0.041	23.809	0.014	0.014	0.000	0.000	0.000	0.000
328	A	545	HOH	0	-0.029	-0.030	18.796	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	546	HOH	0	-0.018	-0.008	23.387	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	549	HOH	0	-0.037	-0.031	7.384	0.047	0.047	0.000	0.000	0.000	0.000
331	A	550	HOH	0	-0.016	-0.019	22.687	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	551	HOH	0	-0.006	-0.004	27.715	0.006	0.006	0.000	0.000	0.000	0.000
333	A	554	HOH	0	-0.052	-0.045	12.356	0.031	0.031	0.000	0.000	0.000	0.000
334	A	556	HOH	0	-0.043	-0.032	22.128	0.004	0.004	0.000	0.000	0.000	0.000
335	A	559	HOH	0	-0.005	-0.004	16.952	0.025	0.025	0.000	0.000	0.000	0.000
336	A	561	HOH	0	0.030	0.018	24.082	0.007	0.007	0.000	0.000	0.000	0.000
337	A	567	HOH	0	-0.006	-0.005	24.765	0.002	0.002	0.000	0.000	0.000	0.000
338	A	575	HOH	0	0.037	0.013	19.490	0.004	0.004	0.000	0.000	0.000	0.000
339	A	576	HOH	0	-0.006	-0.017	5.354	-0.305	-0.287	0.000	-0.003	-0.015	0.000
340	A	577	HOH	0	-0.009	-0.004	21.065	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	579	HOH	0	-0.002	-0.011	20.023	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	586	HOH	0	0.031	0.020	25.065	0.006	0.006	0.000	0.000	0.000	0.000
343	A	592	HOH	0	-0.013	-0.012	17.317	0.003	0.003	0.000	0.000	0.000	0.000
344	A	595	HOH	0	0.000	-0.005	22.752	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	600	HOH	0	-0.008	-0.009	19.894	0.020	0.020	0.000	0.000	0.000	0.000
346	A	603	HOH	0	0.052	0.024	21.214	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:5ZW)