FMO DATABASE

FMODB ID: MMQYZ

Calculation Name: 7AQI-A-EM89

Preferred Name:

Target Type:

Ligand Name: 4-[(1r,2s)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

ligand 3-letter code: QEL

PDB ID: 7AQI

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-02-22

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	367
LigandCharge	QEL=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4632931.855656
FMO2-HF: Nuclear repulsion	4505288.967068
FMO2-HF: Total energy	-127642.888587
FMO2-MP2: Total energy	-128001.853201

3D Structure

Snapshot

Ligand structure

QEL

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.
-146.493	-128.018	21.771	-11.467	-28.779	0.083

Interactive mode: IFIE and PIEDA for fragment #367(A:401:QEL )

Summations of interaction energy for fragment #367(A:401:QEL )

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.
-146.493	-128.018	21.771	-11.467	-28.779	-0.083

Interaction energy analysis for fragmet #367(A:401:QEL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.917 / q_NPA : 0.969

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	-0.033	-0.025	5.159	0.413	0.413	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.013	0.004	7.759	2.489	2.489	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.003	-0.004	6.743	-2.427	-2.427	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.955	10.261	19.851	19.851	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.855	0.947	12.456	15.966	15.966	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.004	11.220	0.456	0.456	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.023	14.426	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.009	-0.011	13.790	-0.924	-0.924	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.001	15.914	0.682	0.682	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.023	19.115	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.022	22.512	0.480	0.480	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.917	21.248	13.948	13.948	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.025	23.507	0.454	0.454	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.866	25.535	-11.188	-11.188	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.053	-0.012	28.356	0.405	0.405	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.022	28.625	0.265	0.265	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.023	29.808	0.100	0.100	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.008	32.495	0.167	0.167	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.024	-0.016	36.250	-0.167	-0.167	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	-0.009	38.565	0.144	0.144	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.023	0.005	41.004	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	0.001	44.303	0.132	0.132	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	-0.003	46.738	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.011	48.595	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.006	42.765	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.008	0.009	40.691	0.037	0.037	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.019	37.527	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.025	33.881	0.066	0.066	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.008	35.130	0.085	0.085	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.016	28.919	-0.156	-0.156	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.000	-0.012	32.935	0.131	0.131	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.005	29.056	-0.291	-0.291	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.747	-0.853	33.048	-8.835	-8.835	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.829	-0.884	35.399	-7.534	-7.534	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.011	36.379	0.274	0.274	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.009	36.126	-0.274	-0.274	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.030	-0.017	33.503	0.230	0.230	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.004	35.206	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.024	34.864	0.091	0.091	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.896	37.227	7.334	7.334	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.027	-0.035	37.505	0.275	0.275	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.011	40.854	0.118	0.118	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.082	-0.042	42.470	0.151	0.151	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.056	-0.015	44.615	0.189	0.189	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.006	-0.023	46.412	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.016	46.311	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.972	-0.974	47.387	-5.687	-5.687	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.797	-0.888	48.040	-6.036	-6.036	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.010	0.016	41.280	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.034	0.014	45.070	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.059	-0.048	46.823	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.000	0.025	44.673	0.116	0.116	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.021	0.013	47.231	-0.141	-0.141	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.030	42.167	0.087	0.087	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.850	-0.941	46.655	-6.363	-6.363	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.844	-0.926	48.588	-5.488	-5.488	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.028	47.893	0.068	0.068	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.009	45.755	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.018	49.212	0.054	0.054	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.773	0.888	52.665	5.618	5.618	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.837	0.934	48.469	6.200	6.200	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.041	0.009	51.276	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.016	0.012	48.413	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.046	0.038	48.553	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.028	50.090	0.043	0.043	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.003	44.316	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.012	45.989	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.026	40.208	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.018	41.306	0.246	0.246	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.034	37.880	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.009	37.875	0.071	0.071	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.007	38.958	0.123	0.123	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	-0.018	41.785	0.220	0.220	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.025	0.034	42.482	-0.137	-0.137	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.004	39.242	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.965	43.975	6.304	6.304	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.017	44.086	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.045	45.776	0.186	0.186	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.011	46.328	0.110	0.110	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.043	-0.026	43.960	-0.127	-0.127	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.008	42.443	0.086	0.086	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.017	41.512	-0.197	-0.197	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.010	0.000	35.113	0.126	0.126	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.021	35.662	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.000	0.002	36.124	0.235	0.235	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.009	33.894	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	0.000	37.314	0.199	0.199	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.936	36.688	7.514	7.514	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.018	39.412	0.232	0.232	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.807	0.910	40.644	7.125	7.125	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.034	0.019	40.262	0.193	0.193	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.852	-0.930	43.025	-6.786	-6.786	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.015	40.534	0.038	0.038	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.002	-0.014	37.363	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.004	-0.013	32.641	0.140	0.140	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.030	0.026	34.597	-0.197	-0.197	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.867	0.928	30.620	8.932	8.932	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.032	0.030	29.933	-0.298	-0.298	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.024	0.008	25.175	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.853	0.909	22.239	13.102	13.102	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.078	-0.057	24.542	-0.559	-0.559	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.961	20.749	13.056	13.056	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.017	25.175	-0.222	-0.222	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.005	20.817	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.906	24.122	9.453	9.453	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.018	19.713	-0.198	-0.198	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.013	19.705	0.577	0.577	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.004	20.105	-0.420	-0.420	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.008	17.779	-0.218	-0.218	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	-0.009	13.900	-1.069	-1.069	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.004	-0.033	13.229	0.646	0.646	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.039	-0.019	16.366	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.017	17.525	-0.261	-0.261	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.007	19.708	0.412	0.412	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.009	23.439	-0.253	-0.253	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.035	25.567	0.407	0.407	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.014	28.486	-0.114	-0.114	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.028	31.680	0.167	0.167	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.003	35.403	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.014	35.175	0.091	0.091	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.020	34.112	-0.134	-0.134	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.015	28.664	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.014	29.912	0.111	0.111	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.000	26.469	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.009	20.933	0.157	0.157	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.008	20.442	-0.286	-0.286	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.009	0.003	14.247	0.691	0.691	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.011	18.659	0.482	0.482	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.019	17.705	-0.678	-0.678	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.023	19.340	0.696	0.696	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.815	20.056	11.988	11.988	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.042	0.013	21.713	0.243	0.243	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.063	-0.001	24.076	0.107	0.107	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.023	25.840	0.349	0.349	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.017	26.941	0.193	0.193	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.008	-0.003	23.957	-0.417	-0.417	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.934	24.194	11.507	11.507	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.008	24.569	-0.457	-0.457	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.040	-0.029	26.573	0.204	0.204	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.014	-0.011	27.131	-0.176	-0.176	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.047	31.750	0.200	0.200	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.057	0.021	35.385	-0.165	-0.165	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.037	0.020	37.967	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.034	-0.026	32.220	-0.121	-0.121	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	0.003	32.904	-0.213	-0.213	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.016	33.317	0.123	0.123	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.042	-0.025	28.828	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.014	-0.010	26.304	0.060	0.060	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.021	23.494	-0.284	-0.284	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.036	20.034	0.284	0.284	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	-0.010	15.712	-1.331	-1.331	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.015	0.010	16.660	0.829	0.829	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.947	-0.971	15.152	-18.212	-18.212	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.057	0.019	15.100	1.231	1.231	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.772	-0.870	16.584	-13.213	-13.213	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.036	-0.009	19.715	0.927	0.927	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.022	-0.007	20.084	-0.622	-0.622	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.016	0.008	20.003	0.690	0.690	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.066	0.025	21.607	-0.440	-0.440	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.006	0.008	21.754	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.034	0.010	23.998	0.208	0.208	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.041	0.044	26.166	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.038	0.023	29.548	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.020	-0.007	30.948	0.425	0.425	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.018	0.002	33.461	0.288	0.288	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.840	-0.907	33.261	-8.886	-8.886	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.001	33.093	0.272	0.272	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.036	0.000	35.926	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.031	-0.004	33.989	0.064	0.064	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.029	0.027	33.559	-0.164	-0.164	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	0.001	29.216	-0.279	-0.279	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.027	28.583	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.006	29.254	-0.200	-0.200	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.000	30.284	0.162	0.162	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.006	30.311	0.030	0.030	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.717	-0.822	27.745	-9.598	-9.598	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.024	27.242	0.253	0.253	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.868	-0.889	30.258	-8.630	-8.630	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.006	32.253	0.300	0.300	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.021	31.906	0.421	0.421	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.007	31.072	-0.322	-0.322	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.044	-0.007	25.029	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.059	0.019	29.214	0.079	0.079	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.043	-0.012	30.841	0.115	0.115	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.010	0.011	30.499	0.238	0.238	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.018	35.290	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.703	-0.787	37.891	-7.445	-7.445	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.930	0.968	39.256	6.763	6.763	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.015	0.007	41.046	-0.180	-0.180	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.011	-0.009	41.638	0.239	0.239	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.029	-0.004	41.724	-0.142	-0.142	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.006	-0.016	37.205	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	0.008	36.732	-0.091	-0.091	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.005	31.103	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.026	0.013	31.878	0.150	0.150	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.022	-0.005	28.695	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.894	25.159	-11.119	-11.119	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.012	24.104	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.011	19.122	-0.260	-0.260	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.005	0.015	16.115	0.137	0.137	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.004	-0.039	16.361	-0.838	-0.838	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.001	12.088	-0.712	-0.712	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.023	-0.005	11.950	-1.614	-1.614	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	0.021	12.177	-1.013	-1.013	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.003	12.104	-0.835	-0.835	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.016	8.034	-1.440	-1.440	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.016	8.001	-2.256	-2.256	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.003	10.394	-0.910	-0.910	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.038	6.401	-0.497	-0.497	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.017	0.014	6.389	-2.973	-2.973	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.009	-0.004	7.470	-2.052	-2.052	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.011	8.008	-0.399	-0.399	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.015	2.484	-2.951	-1.739	1.164	-0.335	-2.041	-0.003
214	A	214	ASN	0	-0.039	-0.027	5.189	-4.669	-4.545	-0.001	-0.002	-0.120	0.000
215	A	215	GLY	0	0.022	0.029	7.586	1.845	1.845	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.844	-0.903	10.346	-17.403	-17.403	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.948	11.930	18.822	18.822	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.025	-0.016	13.741	0.988	0.988	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.031	0.021	12.381	0.917	0.917	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.017	12.325	0.187	0.187	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.015	0.005	16.813	0.571	0.571	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.967	19.484	11.967	11.967	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.016	21.136	0.490	0.490	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	-0.001	18.284	-0.521	-0.521	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.037	19.641	0.536	0.536	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.014	20.452	-0.173	-0.173	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.060	0.024	17.730	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.028	-0.019	21.238	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.886	24.520	-10.570	-10.570	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.020	0.009	19.641	0.075	0.075	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	-0.001	21.859	-0.180	-0.180	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.031	0.001	24.219	0.259	0.259	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.007	24.645	0.236	0.236	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	0.001	22.535	0.065	0.065	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.041	0.021	24.309	0.208	0.208	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.922	0.984	27.469	9.344	9.344	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.025	25.332	0.283	0.283	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.005	25.985	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	0.010	18.800	-0.221	-0.221	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.849	-0.915	20.262	-11.257	-11.257	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	0.012	21.378	-0.344	-0.344	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	0.003	15.238	-0.284	-0.284	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.064	0.008	18.287	0.411	0.411	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.025	15.449	-0.155	-0.155	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.918	15.583	-13.314	-13.314	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.010	0.009	13.958	-0.731	-0.731	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.007	12.269	-1.005	-1.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.902	11.056	-16.219	-16.219	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.014	9.778	-1.269	-1.269	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.017	7.685	-1.626	-1.626	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.023	6.799	-1.459	-1.459	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.015	3.379	-2.228	-1.707	0.031	-0.162	-0.390	0.000
253	A	253	LEU	0	0.003	0.005	2.574	-11.786	-8.160	1.476	-1.982	-3.121	-0.008
254	A	254	SER	0	-0.051	-0.022	3.952	-1.649	-1.484	0.005	-0.003	-0.167	0.000
255	A	255	ALA	0	0.007	-0.001	4.628	-0.169	-0.089	-0.001	-0.003	-0.075	0.000
256	A	256	GLN	0	-0.073	-0.034	2.319	-17.195	-12.939	7.434	-3.382	-8.308	-0.025
257	A	257	THR	0	-0.018	-0.032	4.378	0.288	0.590	0.001	-0.056	-0.246	0.000
258	A	258	GLY	0	0.008	0.022	7.268	1.646	1.646	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	0.000	9.120	2.148	2.148	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.039	9.804	-0.956	-0.956	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.022	9.987	0.357	0.357	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.012	12.249	0.362	0.362	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.768	-0.834	14.695	-14.887	-14.887	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.017	10.674	0.659	0.659	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.045	-0.022	14.529	0.491	0.491	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.001	0.009	17.087	0.646	0.646	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.018	16.573	0.377	0.377	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.029	-0.008	16.449	0.378	0.378	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.881	0.942	18.745	11.329	11.329	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.850	-0.934	22.002	-10.834	-10.834	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.015	0.004	18.166	0.385	0.385	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.009	21.530	0.405	0.405	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.030	24.082	0.556	0.556	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.078	-0.051	25.874	0.721	0.721	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.024	0.027	25.360	0.178	0.178	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.006	19.504	-0.277	-0.277	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.092	-0.044	23.911	0.157	0.157	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.005	0.001	26.339	0.052	0.052	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.970	21.159	12.346	12.346	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.034	0.006	18.904	0.369	0.369	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.060	-0.024	14.321	-0.395	-0.395	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.007	10.202	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	0.006	14.351	0.259	0.259	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.028	17.791	0.555	0.555	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.002	-0.008	19.631	-0.179	-0.179	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.028	-0.011	20.446	0.501	0.501	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.014	-0.026	17.920	-0.804	-0.804	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.761	-0.821	14.913	-14.973	-14.973	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.814	15.125	-14.318	-14.318	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.760	-0.857	15.689	-13.139	-13.139	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.012	10.045	-0.408	-0.408	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.015	10.659	-0.258	-0.258	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.005	7.215	-1.732	-1.732	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.008	0.000	5.812	-2.431	-2.431	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.751	-0.821	6.977	-21.532	-21.532	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	0.011	3.831	-2.204	-1.958	0.001	-0.028	-0.220	0.000
297	A	297	VAL	0	0.010	-0.001	2.220	-8.227	-6.558	3.543	-1.663	-3.549	0.007
298	A	298	ARG	1	0.895	0.951	3.183	15.521	16.047	0.062	0.354	-0.942	-0.005
299	A	299	GLN	0	0.025	0.007	5.891	-2.450	-2.450	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.042	-0.023	2.256	-1.078	0.726	1.444	-0.877	-2.371	-0.004
301	A	301	SER	0	-0.042	-0.030	2.278	-26.880	-21.928	6.439	-4.606	-6.785	-0.044
302	A	302	GLY	0	-0.024	0.002	2.860	3.821	2.756	0.173	1.280	-0.388	-0.001
303	A	303	VAL	0	-0.059	-0.027	6.642	3.003	3.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.002	0.012	8.849	0.905	0.905	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.079	-0.064	12.489	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.833	-0.890	16.132	-13.839	-13.839	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.004	-0.030	17.285	-0.287	-0.287	0.000	0.000	0.000	0.000
308	A	511	HOH	0	-0.050	-0.048	30.496	0.088	0.088	0.000	0.000	0.000	0.000
309	A	513	HOH	0	-0.045	-0.034	19.716	0.189	0.189	0.000	0.000	0.000	0.000
310	A	523	HOH	0	-0.039	-0.030	17.908	-0.345	-0.345	0.000	0.000	0.000	0.000
311	A	528	HOH	0	-0.045	-0.048	42.817	0.064	0.064	0.000	0.000	0.000	0.000
312	A	531	HOH	0	0.026	0.013	21.640	0.048	0.048	0.000	0.000	0.000	0.000
313	A	533	HOH	0	-0.027	-0.021	32.516	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	537	HOH	0	-0.027	-0.039	12.679	-0.086	-0.086	0.000	0.000	0.000	0.000
315	A	538	HOH	0	-0.033	-0.026	34.274	0.083	0.083	0.000	0.000	0.000	0.000
316	A	539	HOH	0	-0.055	-0.049	28.021	0.003	0.003	0.000	0.000	0.000	0.000
317	A	543	HOH	0	-0.019	-0.015	17.856	0.139	0.139	0.000	0.000	0.000	0.000
318	A	545	HOH	0	-0.024	-0.025	21.382	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	546	HOH	0	-0.032	-0.016	31.341	0.119	0.119	0.000	0.000	0.000	0.000
320	A	557	HOH	0	-0.026	-0.056	12.601	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.002	0.000	51.743	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	564	HOH	0	-0.007	-0.003	34.900	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	568	HOH	0	-0.045	-0.039	29.109	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	570	HOH	0	-0.013	-0.026	20.108	-0.211	-0.211	0.000	0.000	0.000	0.000
325	A	571	HOH	0	0.001	0.002	13.675	-0.389	-0.389	0.000	0.000	0.000	0.000
326	A	572	HOH	0	-0.040	-0.037	38.577	0.013	0.013	0.000	0.000	0.000	0.000
327	A	575	HOH	0	-0.026	-0.029	15.650	-0.363	-0.363	0.000	0.000	0.000	0.000
328	A	579	HOH	0	-0.020	-0.019	4.975	-0.796	-0.739	0.000	-0.002	-0.056	0.000
329	A	580	HOH	0	-0.043	-0.049	21.730	0.214	0.214	0.000	0.000	0.000	0.000
330	A	585	HOH	0	-0.004	-0.026	28.178	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	586	HOH	0	-0.024	-0.027	43.425	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	587	HOH	0	-0.031	-0.039	14.167	-0.488	-0.488	0.000	0.000	0.000	0.000
333	A	589	HOH	0	-0.012	-0.006	49.175	0.020	0.020	0.000	0.000	0.000	0.000
334	A	597	HOH	0	0.023	0.002	53.311	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	599	HOH	0	-0.029	-0.021	13.373	-0.302	-0.302	0.000	0.000	0.000	0.000
336	A	604	HOH	0	-0.014	-0.013	34.067	0.038	0.038	0.000	0.000	0.000	0.000
337	A	605	HOH	0	0.024	0.005	26.042	0.084	0.084	0.000	0.000	0.000	0.000
338	A	607	HOH	0	-0.029	-0.037	46.082	0.051	0.051	0.000	0.000	0.000	0.000
339	A	609	HOH	0	-0.024	-0.019	41.411	0.011	0.011	0.000	0.000	0.000	0.000
340	A	614	HOH	0	-0.016	-0.026	29.101	0.018	0.018	0.000	0.000	0.000	0.000
341	A	616	HOH	0	-0.061	-0.046	26.040	0.045	0.045	0.000	0.000	0.000	0.000
342	A	627	HOH	0	0.009	0.000	14.292	0.280	0.280	0.000	0.000	0.000	0.000
343	A	628	HOH	0	0.033	0.015	19.973	0.167	0.167	0.000	0.000	0.000	0.000
344	A	630	HOH	0	-0.039	-0.039	37.546	0.039	0.039	0.000	0.000	0.000	0.000
345	A	631	HOH	0	-0.011	-0.008	47.561	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	636	HOH	0	-0.001	-0.006	35.716	-0.098	-0.098	0.000	0.000	0.000	0.000
347	A	638	HOH	0	0.015	0.009	18.215	0.102	0.102	0.000	0.000	0.000	0.000
348	A	640	HOH	0	0.019	-0.002	36.631	0.003	0.003	0.000	0.000	0.000	0.000
349	A	649	HOH	0	-0.024	-0.035	38.609	0.072	0.072	0.000	0.000	0.000	0.000
350	A	651	HOH	0	-0.011	-0.003	12.542	-0.666	-0.666	0.000	0.000	0.000	0.000
351	A	654	HOH	0	-0.012	-0.009	9.449	-0.707	-0.707	0.000	0.000	0.000	0.000
352	A	665	HOH	0	-0.026	-0.028	34.545	0.067	0.067	0.000	0.000	0.000	0.000
353	A	669	HOH	0	-0.024	-0.027	10.677	-0.278	-0.278	0.000	0.000	0.000	0.000
354	A	670	HOH	0	0.031	0.016	17.670	-0.225	-0.225	0.000	0.000	0.000	0.000
355	A	672	HOH	0	-0.044	-0.032	26.046	0.015	0.015	0.000	0.000	0.000	0.000
356	A	673	HOH	0	0.014	0.011	52.301	-0.041	-0.041	0.000	0.000	0.000	0.000
357	A	674	HOH	0	0.006	-0.010	22.296	-0.186	-0.186	0.000	0.000	0.000	0.000
358	A	675	HOH	0	0.010	0.004	22.513	0.078	0.078	0.000	0.000	0.000	0.000
359	A	677	HOH	0	-0.007	-0.014	23.623	0.145	0.145	0.000	0.000	0.000	0.000
360	A	687	HOH	0	0.006	0.000	46.542	-0.045	-0.045	0.000	0.000	0.000	0.000
361	A	694	HOH	0	0.028	0.020	51.214	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	695	HOH	0	0.034	0.019	14.638	-0.267	-0.267	0.000	0.000	0.000	0.000
363	A	734	HOH	0	-0.068	-0.044	6.329	1.059	1.059	0.000	0.000	0.000	0.000
364	A	745	HOH	0	-0.002	-0.006	52.620	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	757	HOH	0	-0.027	-0.020	34.034	0.102	0.102	0.000	0.000	0.000	0.000
366	A	764	HOH	0	0.001	0.000	36.749	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #367(A:401:QEL )