FMO DATABASE

FMODB ID: 433QN

Calculation Name: 7RM2-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: 5YJ

PDB ID: 7RM2

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	372
LigandResidueName	5YJ
LigandFragmentNumber	372
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4667824.535135
FMO2-HF: Nuclear repulsion	4538839.052514
FMO2-HF: Total energy	-128985.482621
FMO2-MP2: Total energy	-129345.589199

3D Structure

Snapshot

Ligand structure

5YJ

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.
-122.409	-101.840	89.395	-33.350	-76.615	-0.051

Interactive mode: IFIE and PIEDA for fragment #372(A:401:5YJ)

Summations of interaction energy for fragment #372(A:401:5YJ)

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.
-122.409	-101.84	89.395	-33.35	-76.615	0.051

Interaction energy analysis for fragmet #372(A:401:5YJ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.059

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	-0.017	0.034	34.386	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.040	-0.010	30.931	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.012	0.005	25.231	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.919	0.959	23.562	-0.282	-0.282	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.843	0.928	17.741	-0.353	-0.353	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.009	20.205	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.027	17.481	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.007	19.182	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.001	-0.010	19.873	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.022	17.943	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.025	19.774	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.831	0.900	22.159	-0.316	-0.316	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.018	16.043	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.816	-0.872	17.598	0.679	0.679	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.062	-0.020	18.663	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.028	-0.016	18.344	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.013	12.098	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.002	14.567	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	-0.002	11.408	0.289	0.289	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.015	10.761	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	0.014	10.131	0.059	0.059	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.052	-0.010	9.808	0.054	0.054	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.031	0.023	9.981	-0.182	-0.182	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.017	9.371	0.165	0.165	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.036	0.004	4.960	-0.214	-0.214	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.006	-0.020	6.969	0.127	0.127	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.025	4.285	0.344	0.586	0.000	-0.017	-0.225	0.000
28	A	28	ASN	0	-0.025	-0.018	6.985	-0.746	-0.746	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.013	0.002	9.657	-0.224	-0.224	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.002	12.431	0.088	0.088	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.019	15.440	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.006	18.714	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.883	21.604	0.211	0.211	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.837	-0.890	23.695	0.170	0.170	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.001	18.607	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.011	-0.011	14.534	0.044	0.044	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.021	-0.017	14.478	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	0.004	9.584	0.115	0.115	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.024	0.013	6.000	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.889	0.928	5.761	-0.294	-0.294	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.031	2.618	-5.877	-1.069	6.836	-2.335	-9.309	0.004
42	A	42	VAL	0	0.022	0.013	3.968	-0.788	-0.047	0.086	-0.202	-0.626	-0.001
43	A	43	ILE	0	-0.048	-0.020	6.614	0.031	0.031	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.074	-0.023	2.444	-0.695	-0.654	2.910	-0.747	-2.203	0.001
45	A	45	THR	0	0.016	-0.005	4.721	-0.665	-0.464	0.001	-0.010	-0.192	0.000
46	A	46	SER	0	0.032	-0.018	4.682	-0.016	0.243	0.001	-0.050	-0.210	0.000
47	A	47	GLU	-1	-0.987	-0.991	6.402	-0.425	-0.425	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.807	-0.887	5.494	-0.367	-0.367	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	-0.011	2.817	-2.043	-0.849	1.678	-0.533	-2.338	0.004
50	A	50	LEU	0	0.014	0.009	3.352	-1.379	-0.473	0.049	-0.387	-0.567	-0.003
51	A	51	ASN	0	-0.064	-0.041	6.052	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.043	3.306	-0.444	-0.025	0.034	-0.085	-0.368	0.000
53	A	53	ASN	0	-0.012	-0.007	6.284	0.044	0.044	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.023	2.521	-1.313	-0.269	0.570	-0.465	-1.149	-0.003
55	A	55	GLU	-1	-0.814	-0.899	8.803	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.825	-0.897	12.191	-0.154	-0.154	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.052	-0.033	6.639	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.014	-0.009	10.732	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.014	12.545	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.815	0.904	13.322	0.206	0.206	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.844	0.947	9.744	0.292	0.292	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	-0.004	15.557	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.011	17.376	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.002	0.008	18.748	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.010	14.533	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.025	0.011	11.859	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	0.003	14.906	0.032	0.032	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.015	14.795	0.032	0.032	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.013	16.027	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.029	16.817	0.086	0.086	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.014	0.004	18.075	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.026	19.160	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.005	0.016	21.873	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.009	-0.006	20.841	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.007	19.570	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.955	0.989	21.033	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.014	17.998	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.065	-0.043	21.431	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.009	21.473	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.017	15.848	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	0.001	16.470	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.005	0.018	10.342	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.027	0.006	13.374	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.010	-0.012	12.385	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.007	0.013	7.485	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.018	-0.006	8.378	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.016	10.589	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.954	12.249	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.008	14.069	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.922	17.830	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.017	19.898	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.950	22.666	0.144	0.144	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.013	24.980	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.014	24.581	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.019	21.687	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.005	24.990	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.944	23.635	-0.398	-0.398	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.014	24.058	0.036	0.036	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.029	-0.001	22.750	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.878	0.917	25.683	-0.226	-0.226	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.044	22.173	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.854	0.926	23.164	-0.282	-0.282	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.021	-0.002	19.407	0.047	0.047	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.016	0.012	20.292	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.902	14.844	-0.157	-0.157	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.014	0.008	15.575	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.029	19.388	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.001	18.385	0.039	0.039	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.023	0.015	18.715	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.008	0.018	19.696	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.037	17.354	0.034	0.034	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.007	11.664	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.021	15.285	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.005	8.769	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.011	12.182	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.036	8.559	0.155	0.155	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	-0.011	8.950	-0.464	-0.464	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.004	-0.021	5.793	0.797	0.797	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.007	8.531	-0.226	-0.226	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.019	0.011	10.464	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.020	12.212	-0.231	-0.231	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.015	-0.031	12.707	0.234	0.234	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.037	-0.008	11.769	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.011	13.100	-0.142	-0.142	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.014	13.008	0.135	0.135	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.010	7.272	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.011	0.007	13.952	0.112	0.112	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.041	0.003	11.942	0.064	0.064	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.048	0.019	14.154	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.026	12.683	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.736	0.839	13.538	-0.227	-0.227	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.021	15.985	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.017	0.015	14.704	0.051	0.051	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.004	14.736	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.015	-0.009	10.183	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.023	0.007	7.854	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.917	0.958	8.572	0.105	0.105	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.031	6.988	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.006	-0.009	6.500	-0.559	-0.559	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.006	2.625	-1.034	0.063	2.421	-0.998	-2.519	0.010
141	A	141	LEU	0	0.056	0.041	2.775	-8.121	-5.053	1.110	-1.267	-2.911	0.000
142	A	142	ASN	0	0.001	-0.008	2.250	-7.526	-2.337	5.809	-4.082	-6.917	0.012
143	A	143	GLY	0	0.025	0.016	1.871	-3.756	-9.514	9.088	-0.119	-3.211	0.025
144	A	144	SER	0	0.024	0.013	3.126	-5.783	-3.309	0.367	-0.733	-2.109	0.003
145	A	145	CYS	0	-0.045	-0.007	2.424	-9.532	-7.913	5.637	-2.101	-5.154	0.013
146	A	146	GLY	0	0.045	0.006	4.753	0.088	0.214	-0.001	-0.015	-0.110	0.000
147	A	147	SER	0	-0.055	-0.019	7.061	-0.230	-0.230	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.006	-0.007	8.850	-0.122	-0.122	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.039	-0.024	11.652	0.113	0.113	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.037	13.324	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.048	0.009	17.084	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.009	20.313	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.848	-0.910	23.538	0.229	0.229	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.002	-0.014	26.780	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.773	-0.876	28.595	0.243	0.243	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.070	-0.023	25.462	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.005	20.231	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	-0.009	21.719	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.017	16.448	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.018	15.278	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.008	0.020	6.573	-0.379	-0.379	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.045	0.039	9.384	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.011	-0.002	1.818	-12.183	-15.645	11.019	-3.848	-3.710	0.039
164	A	163	HIS	1	0.801	0.901	4.902	-0.874	-0.464	0.000	-0.034	-0.376	0.000
165	A	165	MET	0	0.013	0.013	2.489	-7.981	-4.693	2.431	-1.594	-4.125	-0.010
166	A	166	GLU	-1	-0.781	-0.849	1.864	-20.843	-19.135	9.534	-4.745	-6.497	-0.040
167	A	167	LEU	0	0.003	0.011	4.342	-2.517	-2.196	0.004	-0.080	-0.245	0.000
168	A	168	PRO	0	0.052	0.006	7.286	-0.247	-0.247	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.025	9.588	0.104	0.104	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.038	6.208	0.366	0.366	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	0.000	6.614	0.401	0.401	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.032	2.702	-0.179	1.550	0.910	-0.844	-1.796	0.008
173	A	173	ALA	0	0.049	0.020	6.020	-0.397	-0.397	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.015	-0.010	7.126	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.058	-0.022	8.779	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.827	11.364	0.348	0.348	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.012	13.845	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.867	-0.897	16.120	0.185	0.185	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.002	12.194	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.023	11.637	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.037	-0.005	5.017	-0.031	0.075	-0.001	-0.009	-0.097	0.000
182	A	182	TYR	0	-0.056	0.000	11.150	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.081	0.029	11.811	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.069	-0.025	12.508	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.010	7.544	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.016	6.526	0.099	0.099	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.727	-0.784	2.773	0.023	-0.096	2.557	-0.601	-1.836	0.004
188	A	188	ARG	1	0.911	0.952	2.453	-0.095	-1.621	4.021	0.935	-3.430	-0.016
189	A	189	GLN	0	0.023	0.022	2.661	-7.885	-2.842	4.989	-1.620	-8.413	-0.011
190	A	190	THR	0	-0.009	-0.014	4.201	-0.684	-0.423	0.005	-0.044	-0.223	0.000
191	A	191	ALA	0	-0.015	-0.011	7.310	-0.307	-0.307	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	0.005	5.165	0.236	0.331	-0.001	-0.001	-0.093	0.000
193	A	193	ALA	0	0.020	0.000	10.079	-0.256	-0.256	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.009	0.010	12.779	0.102	0.102	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.006	14.398	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.004	17.291	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.801	-0.890	16.077	0.054	0.054	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.034	18.869	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.018	-0.004	20.549	0.024	0.024	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.008	18.864	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.030	23.321	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.011	26.105	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.004	0.001	21.356	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.025	25.079	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.008	26.806	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.015	27.196	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.023	-0.017	25.829	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.004	27.986	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.033	31.309	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.018	29.331	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.003	-0.002	31.191	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.010	32.565	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.025	0.004	33.504	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.035	32.093	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.005	0.015	35.106	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.782	-0.869	33.259	0.102	0.102	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.937	0.935	36.226	-0.083	-0.083	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.052	-0.025	33.368	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.006	34.232	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.006	37.739	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.008	-0.013	39.959	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.971	0.980	42.968	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.076	-0.025	43.300	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.050	0.001	42.615	0.003	0.003	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.047	-0.019	38.875	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.004	-0.030	41.725	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.062	0.019	35.409	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.015	37.398	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.875	38.875	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.016	-0.010	31.835	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.007	-0.012	33.671	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.007	0.007	34.168	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.025	-0.007	34.388	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.003	30.644	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.005	30.178	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.970	30.426	0.036	0.036	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.026	29.064	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.049	-0.021	22.756	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.007	-0.012	24.998	0.015	0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.887	24.015	0.023	0.023	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.028	0.006	26.837	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.018	29.678	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.001	-0.038	31.153	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.019	33.648	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.814	-0.886	32.200	0.078	0.078	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.023	0.008	27.469	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.017	32.033	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.908	35.342	0.082	0.082	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.051	-0.019	29.427	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.049	-0.026	30.385	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.029	33.649	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.022	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.004	0.008	30.797	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.021	35.547	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.015	-0.015	38.389	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.062	-0.027	35.805	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.028	-0.030	36.965	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.006	0.012	40.084	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	-0.002	39.011	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.060	0.065	39.466	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.023	35.138	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.009	-0.001	37.344	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.797	-0.888	39.512	0.050	0.050	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.037	-0.003	34.390	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.037	35.118	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.020	0.017	36.193	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.014	36.463	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.003	29.971	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.864	0.917	33.731	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.852	-0.922	35.893	0.015	0.015	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.014	-0.004	32.190	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.042	-0.012	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.045	-0.013	32.708	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.057	-0.024	35.743	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.008	0.017	32.254	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.005	-0.004	29.025	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.064	-0.038	33.332	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	0.015	32.679	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.959	33.636	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.009	-0.001	29.367	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.016	29.654	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.009	0.010	28.201	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	0.003	27.447	0.017	0.017	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.003	24.700	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.012	25.672	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.017	21.758	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.012	0.001	25.440	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.760	-0.856	20.182	0.271	0.271	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.749	-0.828	19.834	0.154	0.154	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.791	-0.878	15.429	0.427	0.427	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.019	19.702	0.051	0.051	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.013	-0.003	21.855	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.058	0.001	24.374	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.000	0.010	25.043	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.785	22.120	0.344	0.344	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.035	0.015	25.320	0.004	0.004	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.028	0.019	28.179	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.888	0.938	23.188	-0.346	-0.346	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.037	-0.045	24.483	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.050	-0.020	28.946	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.048	-0.020	32.213	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.012	0.028	32.284	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.018	-0.010	29.691	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.037	-0.017	29.642	0.023	0.023	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.033	-0.023	26.302	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.834	-0.898	29.614	0.283	0.283	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.003	0.000	22.176	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.004	-0.008	7.521	0.082	0.082	0.000	0.000	0.000	0.000
309	A	509	HOH	0	-0.002	-0.001	21.459	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	513	HOH	0	-0.009	-0.025	11.700	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	516	HOH	0	-0.055	-0.038	32.018	0.004	0.004	0.000	0.000	0.000	0.000
312	A	517	HOH	0	0.003	-0.003	6.358	-0.471	-0.471	0.000	0.000	0.000	0.000
313	A	519	HOH	0	-0.015	-0.015	25.415	0.001	0.001	0.000	0.000	0.000	0.000
314	A	523	HOH	0	-0.035	-0.025	31.435	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	524	HOH	0	-0.019	-0.019	22.137	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	525	HOH	0	0.005	0.003	20.247	0.004	0.004	0.000	0.000	0.000	0.000
317	A	526	HOH	0	0.011	-0.006	1.681	-7.499	-15.703	15.778	-4.728	-2.846	0.031
318	A	527	HOH	0	-0.022	-0.022	20.673	0.010	0.010	0.000	0.000	0.000	0.000
319	A	528	HOH	0	-0.016	-0.022	21.774	0.000	0.000	0.000	0.000	0.000	0.000
320	A	529	HOH	0	-0.009	-0.011	39.119	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	530	HOH	0	-0.026	-0.033	4.136	-0.275	-0.186	0.000	-0.017	-0.071	0.000
322	A	531	HOH	0	0.001	-0.004	6.676	0.163	0.163	0.000	0.000	0.000	0.000
323	A	533	HOH	0	-0.038	-0.046	13.039	0.024	0.024	0.000	0.000	0.000	0.000
324	A	535	HOH	0	0.023	-0.036	36.502	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	536	HOH	0	-0.034	-0.019	21.214	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	538	HOH	0	-0.020	-0.018	14.374	-0.022	-0.022	0.000	0.000	0.000	0.000
327	A	539	HOH	0	-0.043	-0.035	22.758	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	540	HOH	0	-0.063	-0.047	5.119	0.286	0.286	0.000	0.000	0.000	0.000
329	A	541	HOH	0	-0.006	-0.010	22.776	0.003	0.003	0.000	0.000	0.000	0.000
330	A	542	HOH	0	-0.007	-0.025	18.369	0.012	0.012	0.000	0.000	0.000	0.000
331	A	543	HOH	0	-0.042	-0.041	11.585	0.009	0.009	0.000	0.000	0.000	0.000
332	A	544	HOH	0	-0.018	-0.025	20.067	0.014	0.014	0.000	0.000	0.000	0.000
333	A	545	HOH	0	-0.024	-0.042	23.828	0.011	0.011	0.000	0.000	0.000	0.000
334	A	548	HOH	0	-0.060	-0.046	21.423	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	549	HOH	0	-0.022	-0.026	20.708	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	551	HOH	0	0.004	-0.007	10.649	0.010	0.010	0.000	0.000	0.000	0.000
337	A	553	HOH	0	-0.020	-0.019	2.484	-5.615	-4.398	1.114	-0.901	-1.430	-0.011
338	A	554	HOH	0	-0.026	-0.033	11.218	0.033	0.033	0.000	0.000	0.000	0.000
339	A	555	HOH	0	-0.033	-0.036	24.528	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	556	HOH	0	-0.008	-0.021	18.530	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	559	HOH	0	0.030	0.019	16.716	0.003	0.003	0.000	0.000	0.000	0.000
342	A	560	HOH	0	-0.019	-0.003	23.564	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	562	HOH	0	-0.028	-0.027	2.992	-4.832	-2.889	0.439	-1.073	-1.309	-0.008
344	A	563	HOH	0	-0.063	-0.059	33.921	0.000	0.000	0.000	0.000	0.000	0.000
345	A	564	HOH	0	0.002	-0.012	15.123	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	567	HOH	0	-0.035	-0.029	7.432	0.072	0.072	0.000	0.000	0.000	0.000
347	A	568	HOH	0	-0.001	-0.016	19.526	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	569	HOH	0	-0.026	-0.029	17.806	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	571	HOH	0	-0.032	-0.026	14.168	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	572	HOH	0	-0.004	-0.039	6.704	-0.029	-0.029	0.000	0.000	0.000	0.000
351	A	573	HOH	0	-0.015	-0.010	16.673	0.028	0.028	0.000	0.000	0.000	0.000
352	A	574	HOH	0	-0.027	-0.030	13.243	-0.024	-0.024	0.000	0.000	0.000	0.000
353	A	578	HOH	0	-0.013	-0.009	22.984	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	579	HOH	0	-0.006	-0.006	21.186	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	580	HOH	0	-0.003	-0.001	27.824	0.004	0.004	0.000	0.000	0.000	0.000
356	A	581	HOH	0	0.013	-0.005	18.555	0.001	0.001	0.000	0.000	0.000	0.000
357	A	582	HOH	0	0.053	0.034	23.724	0.005	0.005	0.000	0.000	0.000	0.000
358	A	583	HOH	0	-0.013	-0.010	14.869	0.006	0.006	0.000	0.000	0.000	0.000
359	A	584	HOH	0	-0.038	-0.029	21.156	0.000	0.000	0.000	0.000	0.000	0.000
360	A	585	HOH	0	-0.017	-0.033	4.850	-0.078	-0.078	0.000	0.000	0.000	0.000
361	A	586	HOH	0	-0.009	-0.008	24.846	0.001	0.001	0.000	0.000	0.000	0.000
362	A	588	HOH	0	-0.002	-0.009	19.993	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	596	HOH	0	0.032	0.020	24.959	0.006	0.006	0.000	0.000	0.000	0.000
364	A	602	HOH	0	0.003	-0.003	8.899	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	603	HOH	0	0.009	-0.001	23.142	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	604	HOH	0	0.033	0.020	16.038	0.006	0.006	0.000	0.000	0.000	0.000
367	A	608	HOH	0	0.036	0.017	26.284	0.000	0.000	0.000	0.000	0.000	0.000
368	A	614	HOH	0	-0.017	-0.024	27.485	0.001	0.001	0.000	0.000	0.000	0.000
369	A	615	HOH	0	0.044	0.022	21.204	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	620	HOH	0	-0.012	-0.010	18.815	0.016	0.016	0.000	0.000	0.000	0.000
371	A	625	HOH	0	-0.021	-0.019	24.341	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #372(A:401:5YJ)