FMO DATABASE

FMODB ID: YYYN2

Calculation Name: 7RLS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 5YN

PDB ID: 7RLS

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	344
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4544937.729915
FMO2-HF: Nuclear repulsion	4417661.948524
FMO2-HF: Total energy	-127275.781391
FMO2-MP2: Total energy	-127630.470246

3D Structure

Snapshot

Ligand structure

5YN

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.
-127.243	-108.954	85.892	-32.480	-71.699	-0.062

Interactive mode: IFIE and PIEDA for fragment #344(A:401:5YN)

Summations of interaction energy for fragment #344(A:401:5YN)

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.
-127.243	-108.954	85.892	-32.48	-71.699	0.062

Interaction energy analysis for fragmet #344(A:401:5YN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.063

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	-0.006	0.003	33.911	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.031	-0.017	30.818	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.010	25.079	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.891	0.937	23.313	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.854	0.922	17.660	-0.216	-0.216	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.044	-0.002	20.056	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.019	17.355	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.011	19.134	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.005	-0.013	19.808	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.022	17.894	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.030	19.754	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.807	0.870	21.950	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.016	15.981	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.901	17.478	0.553	0.553	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.026	18.544	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.023	18.230	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.004	12.030	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.007	14.471	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	-0.005	11.546	0.247	0.247	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.015	10.795	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.021	10.212	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.001	0.006	9.866	0.188	0.188	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	0.011	9.911	-0.208	-0.208	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.018	9.329	0.207	0.207	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.019	0.009	4.942	-0.324	-0.324	0.000	0.000	0.000	0.000
26	A	25	THR	0	0.018	0.010	6.986	0.256	0.256	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.009	4.364	0.163	0.394	-0.001	-0.015	-0.216	0.000
28	A	28	ASN	0	-0.025	-0.013	6.868	-0.713	-0.713	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.005	9.545	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.002	12.432	0.070	0.070	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.020	15.481	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.001	18.755	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.899	21.703	0.237	0.237	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.836	-0.889	23.710	0.210	0.210	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.005	18.712	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.001	-0.004	14.628	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.006	14.562	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	0.003	9.684	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.027	6.176	0.126	0.126	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.892	6.709	-1.815	-1.815	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.014	-0.018	2.584	-6.478	-1.086	4.606	-1.906	-8.092	-0.003
42	A	42	VAL	0	0.012	0.009	3.933	-1.398	-0.662	0.097	-0.213	-0.620	-0.001
43	A	43	ILE	0	-0.070	-0.032	6.518	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.028	2.742	-0.979	-0.755	2.476	-0.672	-2.029	0.000
45	A	45	THR	0	-0.013	-0.022	4.774	-1.206	-1.044	0.000	-0.012	-0.151	0.000
46	A	46	SER	0	0.007	-0.024	5.021	0.059	0.227	0.000	-0.014	-0.154	0.000
47	A	47	GLU	-1	-0.918	-0.959	6.692	-0.384	-0.384	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.818	-0.891	5.860	0.544	0.544	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.002	0.019	2.720	-1.635	-0.889	2.187	-0.558	-2.374	0.005
50	A	50	LEU	0	0.033	0.025	4.307	0.629	1.000	0.020	-0.059	-0.332	0.000
51	A	51	ASN	0	-0.083	-0.056	6.961	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.047	0.060	3.912	-0.805	-0.480	0.010	-0.048	-0.286	0.000
53	A	53	ASN	0	-0.004	-0.014	7.102	-0.158	-0.158	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.017	3.364	-0.958	-0.163	0.296	-0.292	-0.799	-0.001
55	A	55	GLU	-1	-0.872	-0.935	9.633	0.616	0.616	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.826	-0.896	12.950	0.240	0.240	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.043	-0.020	7.364	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.015	-0.013	11.558	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.014	13.395	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.762	0.872	13.713	-0.304	-0.304	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.837	0.937	10.121	-0.182	-0.182	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.001	15.751	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.013	17.409	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.017	0.007	18.561	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.038	-0.008	14.484	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.002	11.753	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.031	-0.011	14.870	0.037	0.037	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.043	0.018	14.840	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.017	16.044	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.043	0.025	16.674	0.074	0.074	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	-0.001	17.819	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.016	19.228	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.006	21.985	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.033	0.020	20.512	0.022	0.022	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.011	19.605	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.896	0.947	21.066	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.038	0.019	17.938	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.080	-0.050	21.356	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	-0.007	21.487	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.012	16.364	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.028	0.000	17.189	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.025	0.033	11.358	0.075	0.075	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.033	-0.010	14.255	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.027	13.143	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.009	-0.005	7.965	0.115	0.115	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.011	9.209	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.016	11.277	0.033	0.033	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.953	13.108	-0.328	-0.328	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.011	-0.009	14.020	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.837	0.915	17.891	-0.182	-0.182	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.013	19.917	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.931	22.696	0.150	0.150	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.014	24.997	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.008	24.645	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.017	21.525	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.004	24.953	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.942	23.242	-0.333	-0.333	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.019	23.974	0.031	0.031	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.004	22.647	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.845	0.906	25.601	-0.204	-0.204	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.044	22.268	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.860	0.919	23.131	-0.265	-0.265	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.009	19.404	0.030	0.030	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.005	20.276	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.816	0.883	14.799	-0.259	-0.259	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.027	-0.005	15.551	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.022	19.326	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.001	18.357	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.018	0.015	18.685	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.012	0.016	19.704	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.042	-0.037	17.281	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.002	11.598	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.018	15.238	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.006	8.709	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.002	12.130	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.001	0.008	8.466	0.150	0.150	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.011	8.801	-0.430	-0.430	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.015	-0.011	5.764	0.729	0.729	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.006	8.514	-0.262	-0.262	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.014	10.420	-0.266	-0.266	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.025	12.120	-0.196	-0.196	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.019	-0.028	12.648	0.202	0.202	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.011	11.725	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	-0.003	12.988	-0.134	-0.134	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.006	12.908	0.123	0.123	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.014	0.002	7.243	-0.162	-0.162	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.029	0.013	13.862	0.105	0.105	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.063	-0.013	11.876	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.042	0.013	14.141	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.002	0.026	12.863	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.683	0.796	13.517	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.023	0.009	15.953	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.014	0.022	14.498	0.058	0.058	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.009	-0.008	14.634	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.009	-0.003	10.129	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	0.000	7.803	0.037	0.037	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.872	0.940	8.622	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.027	6.847	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.006	-0.019	6.483	-0.695	-0.695	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.019	2.581	-1.065	-0.075	2.691	-1.065	-2.616	0.011
141	A	141	LEU	0	0.065	0.047	2.734	-8.434	-5.293	1.231	-1.320	-3.052	0.001
142	A	142	ASN	0	0.003	-0.009	2.272	-8.015	-2.807	5.519	-3.912	-6.816	0.013
143	A	143	GLY	0	0.020	0.015	1.897	-3.320	-8.423	8.621	-0.138	-3.380	0.026
144	A	144	SER	0	0.024	0.017	3.097	-5.652	-3.011	0.551	-0.806	-2.386	0.002
145	A	145	CYS	0	-0.037	0.001	2.255	-9.842	-9.754	7.696	-2.307	-5.476	0.012
146	A	146	GLY	0	0.056	0.008	4.714	0.113	0.253	0.000	-0.019	-0.120	0.000
147	A	147	SER	0	-0.055	-0.024	6.970	-0.192	-0.192	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.017	0.007	8.751	-0.132	-0.132	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.034	-0.024	11.557	0.091	0.091	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.031	13.283	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.045	0.014	17.036	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.009	20.260	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.840	-0.908	23.476	0.209	0.209	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.008	-0.014	26.717	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.747	-0.858	28.650	0.215	0.215	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.073	-0.022	25.401	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.010	20.063	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.020	21.692	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	0.003	16.345	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.021	0.009	15.285	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.007	0.016	6.574	-0.326	-0.326	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.029	9.414	0.041	0.041	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.018	-0.016	1.790	-12.227	-16.209	12.009	-4.240	-3.787	0.041
164	A	163	HIS	0	-0.002	0.006	4.701	-0.478	-0.047	0.000	-0.033	-0.398	0.000
165	A	165	MET	0	-0.011	-0.003	2.386	-9.007	-5.934	2.600	-1.594	-4.080	-0.010
166	A	166	GLU	-1	-0.817	-0.879	1.826	-23.533	-22.142	10.853	-5.412	-6.831	-0.050
167	A	167	LEU	0	0.007	0.010	4.354	-2.514	-2.185	0.004	-0.077	-0.255	0.000
168	A	168	PRO	0	0.037	0.001	7.243	-0.285	-0.285	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.053	-0.030	9.576	0.097	0.097	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.037	6.170	0.422	0.422	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.010	6.549	0.384	0.384	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.036	2.751	-0.021	1.766	0.856	-0.844	-1.799	0.007
173	A	173	ALA	0	0.042	0.014	6.026	-0.252	-0.252	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.001	7.168	-0.263	-0.263	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.004	8.740	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.830	11.296	0.412	0.412	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.016	13.783	0.017	0.017	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.860	-0.890	16.069	0.304	0.304	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.002	12.221	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.001	-0.005	11.677	0.117	0.117	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.082	0.024	5.158	-0.094	0.001	-0.001	-0.004	-0.090	0.000
182	A	182	TYR	0	-0.055	-0.001	11.126	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.080	0.028	11.745	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.076	-0.030	12.362	0.070	0.070	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	-0.018	7.449	-0.105	-0.105	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.004	-0.004	6.722	0.145	0.145	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.792	2.858	1.390	1.784	1.604	-0.649	-1.348	0.002
188	A	188	ARG	1	0.898	0.926	2.818	-0.385	-0.667	3.723	-0.220	-3.220	-0.005
189	A	189	GLN	0	-0.039	-0.025	3.004	-7.947	-4.782	1.620	0.383	-5.169	-0.001
190	A	190	THR	0	-0.010	-0.003	5.069	-1.049	-0.876	0.002	-0.022	-0.152	0.000
191	A	191	ALA	0	0.000	-0.001	7.398	-0.553	-0.553	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.000	0.005	5.091	0.193	0.292	-0.001	-0.002	-0.096	0.000
193	A	193	ALA	0	0.018	-0.003	10.070	-0.387	-0.387	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.016	0.013	12.659	0.150	0.150	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.005	14.226	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.017	-0.012	17.229	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.798	-0.893	16.829	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.037	-0.037	18.886	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.026	-0.012	20.519	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	-0.008	18.811	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.032	23.273	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.040	0.012	25.986	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	0.004	21.305	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.019	25.027	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.009	26.734	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.021	27.126	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.011	-0.011	25.789	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.006	27.959	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.006	-0.031	31.277	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.014	29.229	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.010	-0.007	31.042	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.002	32.450	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.015	33.483	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.066	-0.044	31.823	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.000	0.009	34.973	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.859	-0.936	33.141	0.045	0.045	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.976	0.963	36.079	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.024	33.301	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.013	34.203	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.022	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	-0.014	39.908	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.986	1.000	42.930	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.019	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.036	0.010	42.569	0.004	0.004	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.029	0.000	38.711	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.009	-0.043	41.670	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.021	35.882	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.006	37.440	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.884	38.893	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.013	-0.009	31.755	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.012	-0.010	33.710	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.002	0.009	34.179	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.008	34.354	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.003	30.577	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.046	0.015	30.172	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.963	30.357	0.058	0.058	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.028	29.109	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.015	22.829	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.002	-0.012	24.985	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.881	23.981	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.014	0.007	26.808	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.015	29.662	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	0.005	31.088	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.032	33.558	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.884	-0.940	30.979	0.103	0.103	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.032	0.012	28.261	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.015	31.905	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.910	35.203	0.073	0.073	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.024	-0.002	29.328	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.059	-0.031	30.337	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.026	0.022	33.530	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.018	34.543	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.018	30.704	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.023	35.451	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.018	38.292	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.012	35.948	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.044	36.835	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.009	0.009	39.972	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.010	38.966	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.043	0.051	39.423	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.078	0.038	35.000	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.011	-0.002	37.275	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.928	-0.957	39.420	0.029	0.029	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.049	0.025	34.260	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.087	-0.049	35.079	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.007	36.153	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.018	-0.028	36.311	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.018	-0.004	29.897	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.839	0.897	33.687	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.796	-0.901	35.787	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.002	32.105	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.040	-0.014	29.231	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.062	0.000	32.638	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.046	35.691	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.028	32.232	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.018	28.916	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.082	-0.051	32.995	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.010	32.649	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.976	33.628	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.016	0.003	29.390	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.025	-0.004	29.631	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.009	0.008	28.099	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.003	27.378	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	0.003	24.590	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	-0.004	25.604	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.020	21.767	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.009	-0.001	25.412	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.772	-0.867	20.226	0.144	0.144	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.824	19.828	0.056	0.056	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.739	-0.860	15.303	0.239	0.239	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.019	19.623	0.044	0.044	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.010	0.007	21.770	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.001	24.317	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.006	0.011	24.972	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.817	22.003	0.261	0.261	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.025	0.008	25.220	0.002	0.002	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.036	0.022	28.084	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.908	0.954	23.502	-0.265	-0.265	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.029	-0.023	24.331	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.044	-0.009	28.775	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.049	-0.038	32.127	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.014	31.578	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.031	-0.003	30.009	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.022	-0.008	29.652	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.036	-0.028	27.089	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.819	-0.876	28.878	0.236	0.236	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.025	-0.032	19.968	0.012	0.012	0.000	0.000	0.000	0.000
308	A	511	HOH	0	0.006	-0.007	1.690	-7.001	-14.964	14.902	-4.302	-2.636	0.033
309	A	515	HOH	0	-0.011	-0.007	7.377	0.084	0.084	0.000	0.000	0.000	0.000
310	A	516	HOH	0	-0.024	-0.022	14.324	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	518	HOH	0	-0.037	-0.034	3.081	-5.180	-3.181	0.706	-1.210	-1.495	-0.009
312	A	520	HOH	0	0.002	-0.006	6.270	-0.471	-0.471	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.062	-0.049	22.699	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.031	-0.023	30.325	0.003	0.003	0.000	0.000	0.000	0.000
315	A	533	HOH	0	-0.021	-0.033	13.065	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	537	HOH	0	-0.010	-0.010	13.812	0.023	0.023	0.000	0.000	0.000	0.000
317	A	542	HOH	0	-0.017	-0.011	20.120	0.008	0.008	0.000	0.000	0.000	0.000
318	A	543	HOH	0	-0.010	-0.008	14.296	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	544	HOH	0	-0.037	-0.030	7.368	0.109	0.109	0.000	0.000	0.000	0.000
320	A	546	HOH	0	-0.023	-0.041	23.774	0.009	0.009	0.000	0.000	0.000	0.000
321	A	547	HOH	0	-0.024	-0.031	11.126	0.002	0.002	0.000	0.000	0.000	0.000
322	A	548	HOH	0	-0.009	-0.005	23.299	0.003	0.003	0.000	0.000	0.000	0.000
323	A	551	HOH	0	-0.024	-0.029	20.619	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	555	HOH	0	-0.009	-0.010	22.740	0.005	0.005	0.000	0.000	0.000	0.000
325	A	557	HOH	0	-0.015	-0.020	2.514	-5.971	-4.671	1.015	-0.895	-1.421	-0.011
326	A	558	HOH	0	-0.002	-0.002	16.783	0.013	0.013	0.000	0.000	0.000	0.000
327	A	560	HOH	0	-0.040	-0.041	5.833	-0.139	-0.139	0.000	0.000	0.000	0.000
328	A	565	HOH	0	-0.027	-0.029	17.776	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	568	HOH	0	-0.011	-0.023	18.259	0.011	0.011	0.000	0.000	0.000	0.000
330	A	570	HOH	0	-0.005	-0.003	27.757	0.002	0.002	0.000	0.000	0.000	0.000
331	A	571	HOH	0	0.003	-0.002	11.486	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	573	HOH	0	-0.042	-0.033	21.142	0.001	0.001	0.000	0.000	0.000	0.000
333	A	578	HOH	0	-0.006	-0.016	19.899	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	580	HOH	0	0.004	-0.007	18.497	0.008	0.008	0.000	0.000	0.000	0.000
335	A	586	HOH	0	-0.031	-0.040	5.289	-0.405	-0.380	0.000	-0.003	-0.023	0.000
336	A	588	HOH	0	0.005	0.004	21.037	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	589	HOH	0	-0.006	-0.005	24.748	0.002	0.002	0.000	0.000	0.000	0.000
338	A	597	HOH	0	0.001	-0.004	22.739	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	599	HOH	0	0.038	0.018	26.018	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	602	HOH	0	0.031	0.019	25.012	0.006	0.006	0.000	0.000	0.000	0.000
341	A	612	HOH	0	0.006	-0.003	15.629	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	613	HOH	0	0.051	0.025	21.297	0.003	0.003	0.000	0.000	0.000	0.000
343	A	616	HOH	0	-0.010	-0.009	18.839	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #344(A:401:5YN)