FMO DATABASE

FMODB ID: 9Y922

Calculation Name: 5REE-A-Xray170

Preferred Name:

Target Type:

Ligand Name: (2r,3r)-1-benzyl-2-methylpiperidin-3-ol

ligand 3-letter code: T1M

PDB ID: 5REE

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	352
LigandCharge	T1M=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4516596.883331
FMO2-HF: Nuclear repulsion	4391254.792912
FMO2-HF: Total energy	-125342.090419
FMO2-MP2: Total energy	-125694.905456

3D Structure

Snapshot

Ligand structure

T1M

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.
-205.054	-198.667	65.988	-31.452	-40.922	0.221

Interactive mode: IFIE and PIEDA for fragment #352(A:404:T1M )

Summations of interaction energy for fragment #352(A:404:T1M )

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.
-205.054	-198.667	65.988	-31.452	-40.922	-0.221

Interaction energy analysis for fragmet #352(A:404:T1M )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.863

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	0.020	0.004	31.809	-0.015	-0.015	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.013	29.685	0.158	0.158	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.013	-0.004	21.002	-0.067	-0.067	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.933	0.953	25.003	11.023	11.023	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.909	0.957	17.316	16.279	16.279	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.003	22.040	0.347	0.347	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.012	22.264	-0.547	-0.547	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.014	20.695	0.493	0.493	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.003	25.202	0.111	0.111	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	-0.054	27.368	-0.150	-0.150	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.034	28.552	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.945	0.966	29.747	9.444	9.444	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.048	0.035	25.496	0.111	0.111	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.858	28.780	-9.370	-9.370	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.056	-0.014	31.180	0.171	0.171	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.023	29.356	0.228	0.228	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.018	26.426	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.001	30.622	0.401	0.401	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.001	-0.003	30.960	-0.472	-0.472	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.009	30.426	0.257	0.257	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	0.029	31.861	-0.239	-0.239	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	0.003	32.551	0.237	0.237	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.028	-0.010	34.002	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.018	35.344	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.017	0.034	29.006	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.014	-0.024	31.929	0.146	0.146	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.067	-0.035	25.570	-0.293	-0.293	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.026	26.136	0.716	0.716	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.007	26.928	-0.297	-0.297	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.014	24.683	0.119	0.119	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.010	28.088	0.080	0.080	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.001	26.947	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.880	31.423	-8.990	-8.990	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.892	-0.938	34.658	-8.168	-8.168	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.005	0.001	30.040	0.076	0.076	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.010	30.369	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.031	-0.021	25.302	-0.118	-0.118	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.005	25.577	0.129	0.129	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.032	22.386	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.823	0.884	21.226	13.095	13.095	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.050	-0.036	21.635	0.830	0.830	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.007	25.424	0.267	0.267	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.076	-0.050	28.420	0.396	0.396	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.102	-0.036	26.082	0.212	0.212	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.008	0.004	29.419	0.043	0.043	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.016	-0.038	27.638	-0.251	-0.251	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.847	-0.934	27.699	-9.533	-9.533	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.877	28.810	-9.692	-9.692	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	0.003	22.325	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.028	23.652	-0.682	-0.682	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.045	23.877	-0.826	-0.826	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.055	23.862	0.344	0.344	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.015	25.865	-0.367	-0.367	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.042	22.763	0.534	0.534	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.882	-0.947	27.922	-9.623	-9.623	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.909	-0.959	30.277	-8.768	-8.768	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.071	-0.049	28.919	0.323	0.323	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.008	29.680	0.231	0.231	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	0.025	32.985	0.302	0.302	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.944	36.007	8.070	8.070	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.888	0.961	33.653	8.646	8.646	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.008	36.902	0.133	0.133	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.064	0.042	37.767	-0.285	-0.285	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.048	0.059	38.620	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.016	37.487	0.035	0.035	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.026	0.017	31.780	-0.141	-0.141	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.018	36.083	0.172	0.172	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.030	34.268	-0.287	-0.287	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.002	35.844	0.296	0.296	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.077	0.041	35.761	-0.291	-0.291	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.019	36.987	0.242	0.242	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.026	-0.030	38.985	-0.162	-0.162	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	0.001	40.960	0.228	0.228	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.029	-0.008	39.979	-0.326	-0.326	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.012	36.173	0.139	0.139	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.962	1.005	39.828	6.639	6.639	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.017	36.419	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.015	38.830	0.203	0.203	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.012	37.368	0.117	0.117	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.007	0.018	32.966	-0.175	-0.175	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	0.001	30.948	0.058	0.058	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.030	25.823	-0.258	-0.258	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.008	0.006	23.437	0.444	0.444	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.051	-0.025	19.995	-0.251	-0.251	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.018	0.010	18.668	0.450	0.450	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.019	21.306	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.015	23.682	0.253	0.253	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.913	0.966	26.878	10.326	10.326	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.007	29.488	0.303	0.303	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.935	0.983	32.852	7.823	7.823	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.005	-0.004	35.475	0.190	0.190	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.951	37.916	-7.075	-7.075	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.020	39.936	0.197	0.197	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	-0.001	37.577	-0.217	-0.217	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.005	-0.014	33.254	0.462	0.462	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.028	36.877	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.910	0.957	35.720	8.045	8.045	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.003	-0.006	32.213	-0.333	-0.333	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	0.002	29.966	0.185	0.185	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.958	0.969	31.265	8.736	8.736	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.041	-0.032	26.694	-0.360	-0.360	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.965	0.972	23.826	11.590	11.590	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.024	21.693	-0.188	-0.188	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.014	18.074	0.050	0.050	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.898	11.185	19.749	19.749	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.014	12.293	-0.140	-0.140	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.010	9.078	-2.304	-2.304	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	-0.006	4.999	1.146	1.146	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.005	7.291	-0.229	-0.229	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.017	8.740	3.907	3.907	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.025	11.891	-0.708	-0.708	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.009	13.068	0.580	0.580	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.019	17.455	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.015	18.074	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.012	20.920	0.357	0.357	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.041	23.368	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.006	24.712	0.546	0.546	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.028	24.935	-0.417	-0.417	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	0.004	29.850	0.167	0.167	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.015	30.715	0.276	0.276	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.022	31.798	0.201	0.201	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.022	-0.013	29.315	-0.275	-0.275	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.024	28.175	0.157	0.157	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.006	-0.001	27.182	0.178	0.178	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.007	24.069	-0.232	-0.232	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.002	17.982	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.020	17.887	0.407	0.407	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.002	0.012	14.240	0.067	0.067	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.008	10.831	0.414	0.414	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.040	7.951	-0.380	-0.380	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.750	0.858	5.921	28.752	28.752	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.006	2.215	-1.141	-0.584	3.329	-1.335	-2.550	0.009
133	A	133	ASN	0	-0.043	0.010	2.339	-5.349	-4.191	5.049	-1.837	-4.370	-0.016
134	A	134	PHE	0	-0.011	-0.025	3.443	4.331	4.585	0.029	0.108	-0.391	0.000
135	A	135	THR	0	-0.014	-0.014	6.486	3.707	3.707	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	-0.002	9.004	-1.011	-1.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.911	0.958	8.819	26.277	26.277	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.048	0.026	13.107	0.479	0.479	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.036	16.668	0.205	0.205	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.022	17.064	0.387	0.387	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.052	0.040	21.389	-0.100	-0.100	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.058	0.014	24.312	-0.475	-0.475	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.048	0.023	26.077	0.294	0.294	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.024	-0.014	23.015	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.032	0.003	21.378	-0.223	-0.223	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.049	0.008	22.225	0.537	0.537	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.043	-0.024	22.240	0.360	0.360	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.022	20.852	-0.574	-0.574	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.021	18.362	0.035	0.035	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.035	19.441	0.161	0.161	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	-0.001	17.427	-0.198	-0.198	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.009	21.562	0.332	0.332	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.938	-0.957	24.926	-11.523	-11.523	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.055	0.029	26.507	0.416	0.416	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.915	-0.975	30.142	-9.124	-9.124	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.091	-0.033	27.446	0.059	0.059	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.004	24.915	-0.354	-0.354	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.030	-0.011	21.430	0.131	0.131	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.005	21.505	-0.444	-0.444	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.018	16.065	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.051	0.028	13.687	-1.137	-1.137	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.045	17.250	0.972	0.972	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.055	0.031	17.166	-1.165	-1.165	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.032	-0.015	17.516	0.991	0.991	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.001	0.007	16.186	0.512	0.512	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.901	-0.944	16.349	-15.214	-15.214	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.037	-0.019	10.779	0.353	0.353	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.004	14.841	0.411	0.411	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.044	-0.023	11.167	0.700	0.700	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	0.027	14.067	-0.330	-0.330	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.007	9.727	-0.130	-0.130	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.012	12.570	0.202	0.202	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.013	12.184	-1.764	-1.764	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.001	13.184	1.559	1.559	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.006	13.740	-1.092	-1.092	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.744	-0.857	15.682	-15.965	-15.965	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.041	17.092	0.412	0.412	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.982	-0.977	19.764	-12.859	-12.859	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.003	19.703	0.326	0.326	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.006	15.683	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.051	0.008	12.848	-0.289	-0.289	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.076	-0.049	9.482	-0.845	-0.845	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.001	7.420	-0.366	-0.366	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.059	-0.029	7.142	1.728	1.728	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.006	0.009	8.105	0.967	0.967	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.004	12.634	0.727	0.727	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.674	-0.797	16.435	-13.739	-13.739	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.872	0.918	18.945	13.700	13.700	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.006	0.002	19.048	-0.619	-0.619	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.017	17.138	0.636	0.636	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.006	-0.008	16.229	-0.442	-0.442	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	-0.001	12.762	-1.191	-1.191	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.002	10.489	0.237	0.237	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.018	6.535	-1.003	-1.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.002	3.662	0.630	0.878	0.007	-0.062	-0.193	0.000
196	A	196	THR	0	0.008	-0.005	2.269	-1.725	2.098	1.356	-1.482	-3.698	0.007
197	A	197	ASP	-1	-0.837	-0.904	1.505	-54.095	-72.284	31.479	-9.866	-3.425	-0.070
198	A	198	THR	0	-0.126	-0.126	2.493	-2.983	1.800	6.816	-3.681	-7.917	0.010
199	A	199	THR	0	0.032	0.014	4.650	3.779	4.004	0.000	-0.019	-0.206	0.000
200	A	200	ILE	0	-0.045	-0.013	6.302	-5.020	-5.020	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.010	-0.047	6.300	3.788	3.788	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.002	9.006	2.618	2.618	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.001	11.813	2.165	2.165	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.021	10.892	1.643	1.643	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.003	12.518	1.520	1.520	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.016	15.140	1.337	1.337	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.022	16.502	0.831	0.831	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.003	-0.003	15.529	0.863	0.863	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.027	-0.044	18.457	0.558	0.558	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.046	0.023	21.142	0.716	0.716	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	0.003	21.870	0.711	0.711	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.006	22.811	0.655	0.655	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.022	24.996	0.547	0.547	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.043	26.151	0.789	0.789	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.032	-0.012	28.126	0.277	0.277	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.820	-0.894	24.754	-11.207	-11.207	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.911	0.935	24.811	9.899	9.899	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.025	20.807	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.012	-0.005	20.043	0.068	0.068	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.005	21.260	-0.421	-0.421	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.014	19.056	0.641	0.641	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.945	23.333	9.806	9.806	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.054	-0.015	20.283	0.419	0.419	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	0.005	20.025	-0.368	-0.368	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.027	-0.026	14.827	-0.227	-0.227	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.013	0.020	16.212	0.292	0.292	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.018	12.039	-0.506	-0.506	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.014	11.835	-2.479	-2.479	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.822	-0.871	11.587	-18.026	-18.026	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.010	8.762	-0.798	-0.798	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.047	0.010	7.762	-2.957	-2.957	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.055	-0.011	6.790	-2.935	-2.935	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.010	0.005	7.992	-1.184	-1.184	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	-0.001	5.438	-0.831	-0.831	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.005	2.983	-5.377	-4.509	0.067	-0.198	-0.738	0.000
236	A	236	LYS	1	0.898	0.964	3.134	15.497	16.746	0.075	-0.583	-0.741	-0.006
237	A	237	TYR	0	-0.020	-0.018	5.521	1.307	1.307	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.020	-0.003	2.031	-7.361	-5.860	4.906	-2.962	-3.444	-0.004
239	A	239	TYR	0	0.015	0.007	3.080	2.570	1.871	0.039	1.431	-0.772	-0.001
240	A	240	GLU	-1	-0.727	-0.778	1.968	-133.497	-123.612	12.755	-10.881	-11.758	-0.150
241	A	241	PRO	0	0.004	0.026	2.791	7.819	8.543	0.081	-0.085	-0.719	0.000
242	A	242	LEU	0	-0.001	0.011	5.916	-0.164	-0.164	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.043	0.004	9.375	1.613	1.613	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.021	11.836	0.309	0.309	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.831	-0.906	13.405	-18.454	-18.454	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.030	-0.015	8.406	1.301	1.301	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.017	14.048	0.758	0.758	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.822	-0.908	16.750	-14.593	-14.593	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.032	15.009	0.746	0.746	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.020	15.037	0.564	0.564	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.037	19.250	0.654	0.654	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.016	22.171	0.562	0.562	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.015	0.018	20.190	0.464	0.464	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.006	21.891	0.465	0.465	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.023	23.573	0.453	0.453	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.024	26.912	0.567	0.567	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.040	24.607	0.285	0.285	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.025	27.147	0.267	0.267	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.004	21.798	0.084	0.084	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.034	22.468	-0.477	-0.477	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.021	16.500	-0.278	-0.278	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	-0.024	15.980	-0.720	-0.720	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.877	17.698	-12.865	-12.865	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.019	17.038	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.030	13.809	-0.921	-0.921	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.024	14.337	-0.694	-0.694	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.035	0.001	16.834	0.289	0.289	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.006	0.004	10.692	0.054	0.054	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.842	0.902	12.438	15.632	15.632	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.886	-0.943	13.484	-14.277	-14.277	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.002	15.204	0.342	0.342	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.015	8.898	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.096	-0.046	12.809	-0.544	-0.544	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.031	-0.018	14.614	0.409	0.409	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.020	16.177	0.602	0.602	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.035	-0.012	17.235	0.311	0.311	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.027	20.130	0.893	0.893	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.005	22.322	0.509	0.509	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.900	0.967	23.172	11.924	11.924	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.017	22.702	-0.408	-0.408	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	0.011	18.840	0.388	0.388	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.009	0.006	21.921	-0.411	-0.411	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	-0.005	23.978	-0.196	-0.196	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.028	-0.004	18.880	0.102	0.102	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.019	20.818	0.197	0.197	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.057	-0.015	15.238	-0.305	-0.305	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.014	12.504	0.609	0.609	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.732	-0.790	13.755	-18.556	-18.556	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.835	9.764	-27.553	-27.553	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.747	-0.801	11.996	-22.382	-22.382	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.008	14.195	1.350	1.350	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.019	-0.022	13.787	-0.482	-0.482	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.003	15.250	0.979	0.979	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.014	16.913	0.874	0.874	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.711	-0.806	17.551	-15.499	-15.499	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.014	0.000	19.474	0.766	0.766	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.013	21.962	0.674	0.674	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.917	0.954	20.564	14.084	14.084	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.009	-0.010	23.511	0.845	0.845	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.043	25.114	0.398	0.398	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.087	-0.029	27.737	0.469	0.469	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.012	29.015	0.354	0.354	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.054	-0.036	27.428	0.245	0.245	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.943	-0.963	29.318	-9.936	-9.936	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.063	-0.103	15.284	0.223	0.223	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.091	-0.125	15.160	0.222	0.222	0.000	0.000	0.000	0.000
307	A	524	HOH	0	-0.029	-0.015	41.578	0.013	0.013	0.000	0.000	0.000	0.000
308	A	530	HOH	0	-0.057	-0.059	19.647	0.030	0.030	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.008	-0.032	24.928	-0.133	-0.133	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.035	-0.041	11.854	0.199	0.199	0.000	0.000	0.000	0.000
311	A	539	HOH	0	0.004	-0.010	39.612	-0.046	-0.046	0.000	0.000	0.000	0.000
312	A	546	HOH	0	0.028	0.038	17.000	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	555	HOH	0	-0.033	-0.037	24.098	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	556	HOH	0	-0.025	-0.033	5.299	1.846	1.846	0.000	0.000	0.000	0.000
315	A	561	HOH	0	-0.040	-0.058	35.216	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	567	HOH	0	0.025	-0.007	42.449	-0.043	-0.043	0.000	0.000	0.000	0.000
317	A	568	HOH	0	0.007	0.005	39.151	0.101	0.101	0.000	0.000	0.000	0.000
318	A	571	HOH	0	-0.026	-0.030	37.202	0.085	0.085	0.000	0.000	0.000	0.000
319	A	575	HOH	0	-0.017	-0.027	17.483	0.398	0.398	0.000	0.000	0.000	0.000
320	A	585	HOH	0	0.033	0.028	18.735	0.153	0.153	0.000	0.000	0.000	0.000
321	A	586	HOH	0	-0.006	-0.010	30.688	-0.096	-0.096	0.000	0.000	0.000	0.000
322	A	592	HOH	0	-0.024	-0.039	35.903	-0.062	-0.062	0.000	0.000	0.000	0.000
323	A	596	HOH	0	-0.032	-0.037	21.173	0.222	0.222	0.000	0.000	0.000	0.000
324	A	602	HOH	0	-0.025	-0.021	37.061	0.054	0.054	0.000	0.000	0.000	0.000
325	A	603	HOH	0	-0.053	-0.034	11.732	0.110	0.110	0.000	0.000	0.000	0.000
326	A	607	HOH	0	-0.053	-0.047	32.602	0.071	0.071	0.000	0.000	0.000	0.000
327	A	608	HOH	0	-0.034	-0.026	17.632	0.287	0.287	0.000	0.000	0.000	0.000
328	A	613	HOH	0	-0.048	-0.030	33.827	0.106	0.106	0.000	0.000	0.000	0.000
329	A	615	HOH	0	-0.034	-0.025	41.780	0.079	0.079	0.000	0.000	0.000	0.000
330	A	616	HOH	0	-0.012	-0.014	10.369	0.783	0.783	0.000	0.000	0.000	0.000
331	A	618	HOH	0	-0.055	-0.062	40.999	0.013	0.013	0.000	0.000	0.000	0.000
332	A	619	HOH	0	0.029	0.024	20.437	0.128	0.128	0.000	0.000	0.000	0.000
333	A	624	HOH	0	-0.033	-0.023	17.450	0.063	0.063	0.000	0.000	0.000	0.000
334	A	625	HOH	0	0.056	0.040	17.655	-0.300	-0.300	0.000	0.000	0.000	0.000
335	A	626	HOH	0	-0.002	0.006	21.528	0.274	0.274	0.000	0.000	0.000	0.000
336	A	627	HOH	0	0.009	0.008	15.344	0.323	0.323	0.000	0.000	0.000	0.000
337	A	629	HOH	0	-0.019	-0.026	18.039	-0.180	-0.180	0.000	0.000	0.000	0.000
338	A	633	HOH	0	0.011	0.018	16.312	-0.243	-0.243	0.000	0.000	0.000	0.000
339	A	636	HOH	0	-0.011	-0.026	15.585	0.050	0.050	0.000	0.000	0.000	0.000
340	A	640	HOH	0	0.008	0.015	21.203	-0.123	-0.123	0.000	0.000	0.000	0.000
341	A	655	HOH	0	-0.006	-0.007	21.222	-0.080	-0.080	0.000	0.000	0.000	0.000
342	A	662	HOH	0	-0.012	-0.003	38.775	-0.081	-0.081	0.000	0.000	0.000	0.000
343	A	663	HOH	0	-0.007	-0.020	19.842	0.151	0.151	0.000	0.000	0.000	0.000
344	A	671	HOH	0	-0.030	-0.023	34.360	0.118	0.118	0.000	0.000	0.000	0.000
345	A	676	HOH	0	0.035	0.020	20.344	-0.189	-0.189	0.000	0.000	0.000	0.000
346	A	682	HOH	0	0.012	-0.002	16.306	-0.049	-0.049	0.000	0.000	0.000	0.000
347	A	684	HOH	0	0.037	0.022	20.467	-0.131	-0.131	0.000	0.000	0.000	0.000
348	A	711	HOH	0	-0.029	-0.015	27.493	0.041	0.041	0.000	0.000	0.000	0.000
349	A	725	HOH	0	0.052	0.049	7.694	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	786	HOH	0	-0.032	-0.038	6.555	1.447	1.447	0.000	0.000	0.000	0.000
351	A	801	HOH	0	-0.023	-0.030	43.091	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #352(A:404:T1M )