FMO DATABASE

FMODB ID: Z25ZN

Calculation Name: 5RE4-A-Xray108

Preferred Name:

Target Type:

Ligand Name: n-(4-methylpyridin-3-yl)acetamide

ligand 3-letter code: SZY

PDB ID: 5RE4

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	366
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4585209.924799
FMO2-HF: Nuclear repulsion	4458942.54139
FMO2-HF: Total energy	-126267.38341
FMO2-MP2: Total energy	-126622.665651

3D Structure

Snapshot

Ligand structure

SZY

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.
-62.130	-52.320	35.399	-15.175	-30.031	-0.042

Interactive mode: IFIE and PIEDA for fragment #366(A:404:SZY )

Summations of interaction energy for fragment #366(A:404:SZY )

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.
-62.13	-52.32	35.399	-15.175	-30.031	0.042

Interaction energy analysis for fragmet #366(A:404:SZY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.036

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	-0.005	-0.008	34.289	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.066	-0.026	31.183	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.005	25.685	0.009	0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.956	23.339	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.925	0.972	17.899	-0.555	-0.555	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.001	20.568	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.027	17.426	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.014	19.376	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.001	20.122	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.027	17.894	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.036	19.653	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.883	0.933	22.077	-0.353	-0.353	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.034	16.322	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.812	-0.898	18.085	0.336	0.336	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.051	-0.010	19.112	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.054	-0.017	18.741	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.032	12.910	0.062	0.062	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.006	15.874	-0.115	-0.115	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.029	-0.011	14.212	0.057	0.057	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.017	12.670	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.054	0.039	12.428	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.008	11.975	0.158	0.158	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.005	12.246	-0.176	-0.176	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.005	11.344	0.147	0.147	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.011	7.028	-0.294	-0.294	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.014	-0.020	9.738	0.321	0.321	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.029	-0.014	6.477	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.025	8.491	-0.463	-0.463	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	-0.001	10.825	0.165	0.165	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.010	13.578	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.014	15.923	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.002	19.511	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.888	22.008	0.339	0.339	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.848	-0.896	24.512	0.219	0.219	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	0.001	19.708	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.005	16.141	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.014	15.059	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.012	11.294	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.033	6.884	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.807	0.880	9.450	-1.294	-1.294	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.028	-0.042	3.901	-1.958	-1.450	0.004	-0.059	-0.452	0.000
42	A	42	VAL	0	0.023	0.005	6.570	-0.671	-0.671	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.067	-0.044	8.581	-0.193	-0.193	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.097	-0.029	6.457	0.261	0.261	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.013	-0.008	7.812	-0.348	-0.348	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.011	-0.046	5.500	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.878	-0.923	6.486	-1.939	-1.939	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.788	-0.870	9.009	-0.760	-0.760	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.012	0.003	2.448	0.103	0.488	0.672	-0.170	-0.887	0.001
50	A	50	LEU	0	-0.003	0.024	6.354	0.633	0.633	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.087	-0.047	8.721	0.474	0.474	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.050	7.674	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.001	-0.001	10.804	0.233	0.233	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.030	6.876	-0.258	-0.258	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.823	-0.910	13.445	0.188	0.188	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.882	-0.927	16.859	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.055	-0.044	11.162	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.008	14.933	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.024	0.031	16.533	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.892	0.961	17.798	0.165	0.165	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.964	13.527	0.495	0.495	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.013	-0.014	18.632	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.017	0.005	20.023	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.072	0.057	20.944	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.020	-0.020	17.672	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.009	13.840	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.004	16.826	0.047	0.047	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.033	17.025	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.016	18.472	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.080	0.046	18.854	0.049	0.049	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.013	20.880	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.018	21.643	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.012	0.000	24.198	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.000	0.010	21.178	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.030	0.011	21.387	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.920	0.966	23.180	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.021	19.897	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.036	23.224	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	0.002	23.576	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.869	0.943	18.010	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.001	0.014	19.495	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.020	0.020	14.775	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.039	0.039	16.558	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.031	-0.016	15.664	0.054	0.054	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.013	0.018	10.236	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.015	10.997	0.120	0.120	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.021	12.405	-0.169	-0.169	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.958	14.817	-0.467	-0.467	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.022	15.759	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.852	0.941	19.445	-0.161	-0.161	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	0.007	21.815	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.803	-0.878	24.489	0.070	0.070	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.021	-0.007	26.843	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	-0.007	26.031	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.003	-0.019	22.238	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.007	25.468	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.887	0.937	24.220	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.026	24.255	0.044	0.044	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.002	22.959	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.917	0.926	25.921	-0.284	-0.284	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.068	-0.051	22.206	0.046	0.046	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.944	0.967	23.176	-0.506	-0.506	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.009	19.387	0.070	0.070	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.015	-0.002	19.916	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.899	15.832	-1.220	-1.220	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.019	16.176	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	0.011	19.452	0.097	0.097	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.029	0.014	18.916	0.047	0.047	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.013	19.384	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.043	-0.008	19.911	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.013	-0.018	17.879	0.138	0.138	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.013	12.245	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.041	0.036	15.738	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.015	9.191	0.116	0.116	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.014	12.650	-0.216	-0.216	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.043	8.511	0.248	0.248	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.006	9.429	-0.405	-0.405	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.067	0.028	6.133	0.183	0.183	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.022	0.022	10.798	-0.109	-0.109	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.014	12.657	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.021	14.241	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.023	13.467	0.034	0.034	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.083	-0.033	11.037	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.004	12.902	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.016	13.078	0.158	0.158	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.012	7.294	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.004	-0.005	14.286	0.142	0.142	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.032	0.001	11.607	0.065	0.065	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.015	14.321	-0.116	-0.116	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.028	0.023	13.048	0.249	0.249	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.732	0.828	13.979	-1.231	-1.231	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.042	0.011	16.610	0.096	0.096	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.052	0.010	15.275	0.123	0.123	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.035	14.833	0.172	0.172	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.009	11.006	0.327	0.327	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.014	8.823	-0.407	-0.407	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.947	9.283	-0.542	-0.542	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.011	7.380	-0.254	-0.254	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.020	6.510	-0.615	-0.615	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.016	-0.007	2.507	-0.442	0.799	0.658	-0.657	-1.242	0.003
141	A	141	LEU	0	0.064	0.040	2.385	-7.637	-5.787	2.106	-1.524	-2.433	-0.019
142	A	142	ASN	0	0.049	0.018	2.634	-2.275	0.414	1.295	-1.203	-2.781	-0.008
143	A	143	GLY	0	0.046	0.022	4.640	0.396	0.627	0.003	-0.030	-0.203	0.000
144	A	144	SER	0	-0.017	-0.009	3.491	1.145	1.687	0.018	-0.165	-0.394	0.001
145	A	145	CYS	0	-0.009	0.018	2.408	-2.097	-1.037	1.722	-0.803	-1.980	0.008
146	A	146	GLY	0	0.043	0.005	5.289	-1.472	-1.444	0.000	-0.005	-0.024	0.000
147	A	147	SER	0	-0.037	-0.024	7.824	-0.728	-0.728	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.020	9.461	0.531	0.531	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.025	12.120	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.051	13.848	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.004	17.633	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.007	21.093	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.946	24.070	0.397	0.397	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.077	0.037	27.591	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.885	-0.934	28.358	0.301	0.301	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.003	25.947	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.006	20.299	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	0.006	21.886	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.081	0.036	16.731	0.064	0.064	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.009	0.040	15.660	-0.095	-0.095	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	0.019	6.942	-0.337	-0.337	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.013	0.043	9.027	-0.329	-0.329	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	-0.011	1.896	-14.381	-19.849	13.665	-3.917	-4.281	0.039
164	A	164	HIS	0	-0.024	-0.004	4.700	-1.159	-0.997	0.000	-0.030	-0.132	0.000
165	A	165	MET	0	0.005	0.014	2.296	-7.825	-4.038	4.312	-3.159	-4.939	0.004
166	A	166	GLU	-1	-0.841	-0.901	1.953	-19.275	-17.875	10.914	-3.156	-9.158	0.012
167	A	167	LEU	0	-0.029	-0.014	3.887	-0.564	0.018	0.020	-0.143	-0.458	0.001
168	A	168	PRO	0	0.011	-0.004	6.626	-1.183	-1.183	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.031	-0.020	8.140	-0.434	-0.434	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.001	0.005	6.459	-0.299	-0.299	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.001	7.162	-0.256	-0.256	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.024	3.808	1.309	1.915	0.010	-0.131	-0.484	0.000
173	A	173	ALA	0	0.040	0.010	6.204	-1.752	-1.752	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	0.000	6.143	2.070	2.070	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.007	8.462	-0.470	-0.470	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.703	-0.826	11.671	1.335	1.335	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.018	13.997	0.099	0.099	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.965	-0.967	15.926	0.604	0.604	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.012	0.000	13.522	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.026	13.802	0.050	0.050	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	-0.003	7.171	0.073	0.073	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.017	12.415	-0.496	-0.496	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.023	12.720	0.353	0.353	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.011	14.133	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.008	0.009	8.893	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.042	0.021	8.679	-0.406	-0.406	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.789	5.545	2.224	2.224	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.891	0.931	5.860	-1.376	-1.376	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.001	4.312	-0.140	0.067	0.000	-0.023	-0.183	0.000
190	A	190	THR	0	-0.010	-0.016	5.493	-0.602	-0.602	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.021	-0.012	8.575	0.466	0.466	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.003	6.917	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.008	10.456	0.257	0.257	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.011	12.561	0.042	0.042	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.013	14.050	-0.205	-0.205	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.006	17.406	0.073	0.073	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.808	-0.876	15.851	1.135	1.135	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.042	18.618	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.022	20.661	0.072	0.072	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.011	19.158	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.035	23.548	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.003	26.446	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.012	-0.020	21.714	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.018	0.030	25.157	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	0.000	26.899	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.015	27.461	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.009	0.003	25.950	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.002	28.177	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.043	31.409	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.007	29.448	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	0.001	30.902	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.009	0.016	32.428	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.003	0.002	33.862	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.039	-0.021	32.348	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.012	0.000	34.986	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.801	-0.882	32.621	0.151	0.151	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.871	0.908	35.466	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.022	-0.001	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.020	33.783	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.010	0.025	37.113	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.016	-0.003	39.259	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.952	41.854	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.010	41.680	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.036	-0.019	41.968	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.031	-0.042	38.214	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.006	0.006	41.044	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.064	0.031	35.823	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.013	37.298	0.021	0.021	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.849	-0.890	38.402	0.213	0.213	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.013	31.558	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.005	33.507	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.043	-0.001	33.772	0.015	0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	-0.002	33.709	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	0.000	30.335	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.010	29.794	0.028	0.028	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.862	0.952	29.885	-0.220	-0.220	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.017	-0.017	28.777	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.001	24.347	0.021	0.021	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	0.013	24.679	0.045	0.045	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.891	24.092	0.672	0.672	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.013	0.006	26.840	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.006	-0.005	29.698	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.003	31.510	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.020	-0.038	33.882	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.841	-0.915	32.585	0.373	0.373	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.022	-0.001	28.242	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	0.001	32.176	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.920	35.552	0.279	0.279	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.036	29.799	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.016	-0.004	30.663	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.028	33.996	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.025	-0.017	35.401	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.041	0.027	31.201	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.025	-0.013	35.920	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.020	38.644	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.009	36.506	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.055	-0.054	36.937	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.017	40.105	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.001	38.694	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.060	39.628	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.024	0.002	35.220	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.014	37.081	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.721	-0.810	39.319	0.183	0.183	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.002	0.030	34.314	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.034	34.768	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.029	0.031	35.736	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.018	36.036	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.005	29.561	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.879	0.932	33.203	-0.199	-0.199	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.821	-0.893	35.256	0.173	0.173	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.001	0.009	31.796	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.011	28.747	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.108	-0.056	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.048	35.307	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.013	31.792	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.024	-0.017	28.379	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.049	-0.015	32.612	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.038	0.023	32.222	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.868	0.954	33.135	-0.138	-0.138	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.006	28.871	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.035	0.000	29.208	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.006	27.954	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.007	27.059	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.033	23.266	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.004	25.346	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.023	20.633	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.011	25.251	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.826	20.947	0.440	0.440	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.805	19.974	0.690	0.690	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.871	15.717	1.114	1.114	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.045	-0.010	19.975	0.004	0.004	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.002	0.000	22.527	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	-0.003	24.907	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.013	26.720	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.699	-0.769	22.445	0.601	0.601	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.009	0.007	25.815	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.065	0.036	28.600	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.894	0.969	23.671	-0.525	-0.525	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.013	24.771	-0.050	-0.050	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.084	-0.047	28.979	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.097	-0.065	32.352	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.011	-0.002	31.565	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.075	-0.042	30.141	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.925	-0.954	29.474	0.311	0.311	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.011	-0.035	19.461	0.017	0.017	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.018	-0.030	18.733	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.058	-0.055	23.399	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	515	HOH	0	-0.006	-0.024	24.547	0.006	0.006	0.000	0.000	0.000	0.000
309	A	521	HOH	0	-0.031	-0.057	24.039	0.015	0.015	0.000	0.000	0.000	0.000
310	A	525	HOH	0	-0.011	-0.025	23.143	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	529	HOH	0	-0.057	-0.038	41.574	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.047	-0.036	22.636	0.009	0.009	0.000	0.000	0.000	0.000
313	A	547	HOH	0	-0.061	-0.050	19.208	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	548	HOH	0	-0.038	-0.037	9.879	0.143	0.143	0.000	0.000	0.000	0.000
315	A	549	HOH	0	-0.009	-0.030	12.444	0.075	0.075	0.000	0.000	0.000	0.000
316	A	551	HOH	0	-0.051	-0.040	13.301	-0.099	-0.099	0.000	0.000	0.000	0.000
317	A	553	HOH	0	-0.034	-0.023	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	557	HOH	0	0.010	0.009	21.243	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	560	HOH	0	-0.055	-0.062	27.898	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	562	HOH	0	-0.037	-0.046	13.351	0.074	0.074	0.000	0.000	0.000	0.000
321	A	564	HOH	0	-0.028	-0.029	30.789	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	569	HOH	0	-0.023	-0.019	20.811	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	570	HOH	0	-0.062	-0.055	39.665	0.001	0.001	0.000	0.000	0.000	0.000
324	A	575	HOH	0	-0.007	-0.006	22.702	0.013	0.013	0.000	0.000	0.000	0.000
325	A	578	HOH	0	-0.026	-0.035	43.499	0.003	0.003	0.000	0.000	0.000	0.000
326	A	586	HOH	0	-0.034	-0.029	36.829	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	587	HOH	0	0.011	-0.010	18.830	-0.031	-0.031	0.000	0.000	0.000	0.000
328	A	589	HOH	0	-0.018	-0.009	43.790	0.001	0.001	0.000	0.000	0.000	0.000
329	A	601	HOH	0	-0.030	-0.043	20.720	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	612	HOH	0	-0.019	-0.015	23.258	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	615	HOH	0	-0.026	-0.019	24.248	0.004	0.004	0.000	0.000	0.000	0.000
332	A	616	HOH	0	-0.034	-0.034	31.607	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	618	HOH	0	-0.038	-0.034	34.615	0.002	0.002	0.000	0.000	0.000	0.000
334	A	621	HOH	0	-0.031	-0.038	17.569	0.029	0.029	0.000	0.000	0.000	0.000
335	A	622	HOH	0	-0.018	-0.031	10.921	0.278	0.278	0.000	0.000	0.000	0.000
336	A	623	HOH	0	-0.002	-0.011	21.540	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	625	HOH	0	-0.002	-0.011	16.272	0.012	0.012	0.000	0.000	0.000	0.000
338	A	627	HOH	0	-0.015	-0.024	21.552	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	633	HOH	0	-0.012	-0.050	9.889	0.032	0.032	0.000	0.000	0.000	0.000
340	A	638	HOH	0	-0.043	-0.045	7.834	-0.235	-0.235	0.000	0.000	0.000	0.000
341	A	645	HOH	0	0.009	-0.005	13.300	0.008	0.008	0.000	0.000	0.000	0.000
342	A	647	HOH	0	-0.002	-0.005	11.604	-0.078	-0.078	0.000	0.000	0.000	0.000
343	A	649	HOH	0	-0.010	-0.005	21.872	0.013	0.013	0.000	0.000	0.000	0.000
344	A	651	HOH	0	0.029	0.017	40.505	0.002	0.002	0.000	0.000	0.000	0.000
345	A	657	HOH	0	0.059	0.034	41.748	0.002	0.002	0.000	0.000	0.000	0.000
346	A	658	HOH	0	-0.031	-0.029	18.705	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	662	HOH	0	-0.022	-0.012	23.655	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	667	HOH	0	-0.018	-0.012	25.682	0.003	0.003	0.000	0.000	0.000	0.000
349	A	669	HOH	0	0.010	0.005	41.568	0.001	0.001	0.000	0.000	0.000	0.000
350	A	674	HOH	0	0.016	-0.005	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	678	HOH	0	0.000	-0.003	22.822	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	692	HOH	0	-0.013	-0.022	12.418	0.006	0.006	0.000	0.000	0.000	0.000
353	A	705	HOH	0	-0.023	-0.014	17.554	0.034	0.034	0.000	0.000	0.000	0.000
354	A	717	HOH	0	0.051	0.032	40.652	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	718	HOH	0	0.009	-0.002	27.949	0.007	0.007	0.000	0.000	0.000	0.000
356	A	731	HOH	0	0.014	0.012	27.238	0.010	0.010	0.000	0.000	0.000	0.000
357	A	761	HOH	0	-0.037	-0.019	28.655	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	762	HOH	0	-0.015	-0.016	21.358	-0.025	-0.025	0.000	0.000	0.000	0.000
359	A	774	HOH	0	-0.029	-0.022	20.804	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	797	HOH	0	-0.020	-0.015	28.798	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	798	HOH	0	0.010	0.005	27.161	0.011	0.011	0.000	0.000	0.000	0.000
362	A	813	HOH	0	0.035	0.019	14.046	-0.022	-0.022	0.000	0.000	0.000	0.000
363	A	823	HOH	0	-0.017	-0.018	42.613	0.000	0.000	0.000	0.000	0.000	0.000
364	A	828	HOH	0	0.040	0.026	40.888	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	834	HOH	0	-0.047	-0.036	42.917	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #366(A:404:SZY )