FMO DATABASE

FMODB ID: 8JVQY

Calculation Name: 5REE-A-Xray108

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: 2020-04-16

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4514953.562501
FMO2-HF: Nuclear repulsion	4389610.066852
FMO2-HF: Total energy	-125343.495649
FMO2-MP2: Total energy	-125696.328936

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.
-202.441	-185.142	43.632	-24.632	-36.302	0.190

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.
-202.441	-185.142	43.632	-24.632	-36.302	-0.19

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 : 0.810 / q_NPA : 0.891

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	0.004	0.004	31.147	0.096	0.096	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.055	-0.021	29.430	0.160	0.160	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.007	20.699	-0.086	-0.086	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.945	0.959	24.819	10.928	10.928	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.854	0.932	16.911	16.570	16.570	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	0.005	22.059	0.383	0.383	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.018	22.495	-0.571	-0.571	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.006	20.674	0.447	0.447	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	0.001	25.406	0.118	0.118	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.021	27.567	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.034	28.796	0.043	0.043	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.873	0.931	29.902	9.613	9.613	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.033	25.766	0.101	0.101	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.872	28.991	-9.314	-9.314	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.051	-0.013	31.406	0.176	0.176	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.056	-0.026	29.576	0.233	0.233	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.032	0.034	26.535	-0.232	-0.232	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	0.010	30.854	0.396	0.396	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.030	-0.020	31.200	-0.393	-0.393	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.013	30.644	0.244	0.244	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.024	0.012	32.101	-0.227	-0.227	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	0.000	32.720	0.212	0.212	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.006	34.232	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.007	34.866	0.157	0.157	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.025	0.013	29.269	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.012	32.174	0.137	0.137	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.029	25.697	-0.267	-0.267	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.031	26.340	0.662	0.662	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.007	27.164	-0.284	-0.284	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.016	24.881	0.112	0.112	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.002	-0.008	28.303	0.098	0.098	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	-0.001	27.248	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.776	-0.869	31.607	-9.004	-9.004	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.878	-0.920	34.830	-8.046	-8.046	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.006	30.282	0.094	0.094	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.012	30.521	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.036	-0.023	25.507	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.032	0.011	25.806	0.129	0.129	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.026	22.493	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.905	21.345	12.908	12.908	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.029	-0.042	21.782	0.783	0.783	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.009	25.637	0.282	0.282	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.073	-0.048	28.644	0.404	0.404	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.103	-0.039	26.271	0.230	0.230	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.017	-0.004	29.630	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.003	-0.038	28.001	-0.237	-0.237	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.887	-0.940	28.193	-9.293	-9.293	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.783	-0.870	29.289	-9.437	-9.437	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.013	0.007	22.680	-0.228	-0.228	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.004	0.024	24.091	-0.633	-0.633	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.057	24.324	-0.856	-0.856	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.048	24.121	0.318	0.318	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.013	-0.023	26.019	-0.550	-0.550	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.025	23.058	0.555	0.555	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.811	-0.906	27.847	-9.946	-9.946	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.930	30.418	-8.621	-8.621	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.045	29.134	0.321	0.321	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.006	30.178	0.229	0.229	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.016	33.154	0.273	0.273	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.944	36.178	8.037	8.037	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.865	0.958	33.537	8.681	8.681	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.003	37.088	0.117	0.117	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.032	37.971	-0.266	-0.266	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.053	38.823	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	-0.014	37.733	0.052	0.052	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.017	31.811	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.030	0.027	36.298	0.161	0.161	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.023	34.475	-0.271	-0.271	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.004	0.016	36.078	0.354	0.354	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.035	35.998	-0.289	-0.289	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.016	37.218	0.237	0.237	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.028	39.226	-0.122	-0.122	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	-0.001	41.414	0.220	0.220	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.006	0.010	39.959	-0.342	-0.342	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.005	36.468	0.127	0.127	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.946	0.992	40.044	6.629	6.629	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.010	0.005	36.556	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.036	39.011	0.195	0.195	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.005	37.535	0.111	0.111	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.012	0.000	33.144	-0.181	-0.181	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	0.006	31.079	0.055	0.055	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.007	0.011	26.058	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.023	23.306	0.621	0.621	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.025	20.110	-0.195	-0.195	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.020	-0.012	18.794	0.373	0.373	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.013	21.482	0.035	0.035	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.020	23.866	0.254	0.254	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.954	27.143	10.225	10.225	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.012	29.665	0.304	0.304	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.872	0.945	33.041	7.863	7.863	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	0.002	35.652	0.193	0.193	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.953	38.107	-7.040	-7.040	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.018	40.129	0.190	0.190	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.001	37.758	-0.213	-0.213	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.007	33.435	0.453	0.453	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.013	37.072	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.876	0.937	35.840	8.054	8.054	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.014	32.443	-0.334	-0.334	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	-0.005	30.139	0.171	0.171	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.906	0.917	31.316	8.940	8.940	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.048	26.752	-0.370	-0.370	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.950	0.971	24.043	11.795	11.795	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.030	0.021	21.856	-0.189	-0.189	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.013	18.011	0.017	0.017	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.901	11.416	19.782	19.782	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.030	-0.010	12.381	-0.184	-0.184	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.011	9.103	-2.274	-2.274	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.002	-0.002	4.923	1.251	1.251	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.006	7.321	-0.569	-0.569	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.043	-0.006	8.826	3.886	3.886	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.002	-0.021	12.054	-0.563	-0.563	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.004	13.181	0.616	0.616	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.031	17.654	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.012	18.333	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.009	0.008	21.218	0.346	0.346	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.046	23.759	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.009	24.967	0.510	0.510	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.067	0.031	26.020	-0.378	-0.378	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.003	30.111	0.083	0.083	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.023	30.966	0.264	0.264	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.021	32.047	0.185	0.185	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.022	29.578	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.029	28.207	0.177	0.177	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.005	27.761	0.174	0.174	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.010	24.237	-0.232	-0.232	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.009	0.007	18.837	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.004	0.001	18.096	0.291	0.291	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.003	0.009	14.740	0.210	0.210	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.015	11.066	0.351	0.351	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.024	8.217	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.834	6.476	27.657	27.657	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	-0.001	2.361	-1.644	-0.271	2.261	-1.318	-2.317	0.005
133	A	133	ASN	0	-0.057	-0.001	2.526	-6.187	-4.330	2.076	-1.175	-2.758	-0.014
134	A	134	PHE	0	-0.004	-0.022	3.707	3.912	4.140	0.007	0.021	-0.256	0.000
135	A	135	THR	0	-0.004	0.001	6.725	3.499	3.499	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.009	9.269	-1.232	-1.232	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.938	9.498	25.254	25.254	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.004	14.024	0.373	0.373	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.019	17.532	0.229	0.229	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.026	17.344	0.338	0.338	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.047	22.258	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.026	25.111	-0.444	-0.444	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.050	0.023	26.790	0.276	0.276	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.023	23.552	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	0.004	21.921	-0.207	-0.207	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.054	0.013	22.470	0.516	0.516	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.023	22.383	0.312	0.312	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.037	-0.028	21.075	-0.554	-0.554	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.025	18.581	0.039	0.039	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.034	19.659	0.133	0.133	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	-0.002	17.574	-0.257	-0.257	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.013	21.683	0.355	0.355	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.954	24.912	-11.694	-11.694	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.068	0.033	26.547	0.407	0.407	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.868	-0.922	30.199	-9.057	-9.057	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.013	0.001	26.688	0.174	0.174	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	-0.001	25.025	-0.368	-0.368	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.032	-0.012	21.559	0.170	0.170	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.007	21.638	-0.443	-0.443	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.011	16.324	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.032	0.019	13.778	-1.092	-1.092	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.045	17.460	0.963	0.963	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.044	0.020	17.776	-1.202	-1.202	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	-0.001	17.754	1.060	1.060	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.009	0.014	16.371	0.564	0.564	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.869	-0.915	16.937	-14.569	-14.569	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.001	0.003	11.387	0.434	0.434	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.002	15.518	0.370	0.370	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.021	12.386	0.596	0.596	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.029	0.025	15.552	-0.286	-0.286	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.005	10.985	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.028	13.566	0.093	0.093	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.016	12.448	-1.636	-1.636	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.002	13.421	1.486	1.486	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.004	13.954	-1.012	-1.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.847	15.923	-16.110	-16.110	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.026	17.263	0.463	0.463	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.979	-0.977	19.905	-12.721	-12.721	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.002	19.863	0.333	0.333	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.017	15.893	0.142	0.142	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.013	12.939	-0.260	-0.260	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.075	-0.025	9.729	-1.048	-1.048	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.009	7.559	-0.147	-0.147	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.065	-0.031	7.306	1.557	1.557	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	0.010	8.325	0.993	0.993	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.014	12.808	0.559	0.559	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.705	-0.816	16.605	-13.315	-13.315	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.894	0.938	19.167	13.192	13.192	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	-0.002	19.506	-0.616	-0.616	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.021	17.655	0.600	0.600	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.006	-0.002	16.854	-0.378	-0.378	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	0.004	13.229	-1.169	-1.169	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.003	10.914	0.266	0.266	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.015	7.398	-1.025	-1.025	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.001	3.936	0.384	0.479	0.001	-0.021	-0.076	0.000
196	A	196	THR	0	0.001	-0.010	2.799	0.428	2.923	0.242	-0.822	-1.915	0.005
197	A	197	ASP	-1	-0.824	-0.895	2.958	-31.906	-31.096	0.747	-0.390	-1.167	-0.001
198	A	198	THR	0	-0.068	-0.054	1.905	3.096	7.360	7.342	-4.214	-7.393	0.001
199	A	199	THR	0	0.005	0.000	4.310	3.985	4.181	0.000	-0.020	-0.176	0.000
200	A	200	ILE	0	-0.042	-0.011	6.110	-6.017	-6.017	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.034	6.248	4.573	4.573	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.007	8.866	2.951	2.951	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.006	11.463	2.322	2.322	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.019	0.033	10.729	1.869	1.869	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.002	12.479	1.638	1.638	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.015	14.997	1.419	1.419	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.014	-0.013	16.348	0.899	0.899	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.002	15.359	0.928	0.928	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.039	18.526	0.573	0.573	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.017	20.973	0.761	0.761	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.010	21.655	0.755	0.755	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.015	22.607	0.672	0.672	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.011	0.002	24.622	0.613	0.613	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.052	-0.036	26.218	0.862	0.862	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.013	0.001	27.932	0.278	0.278	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.849	-0.918	24.351	-11.410	-11.410	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.873	0.911	24.618	9.967	9.967	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.028	-0.014	20.641	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	0.000	19.949	0.043	0.043	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.004	21.100	-0.459	-0.459	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.008	19.037	0.636	0.636	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.952	23.211	9.853	9.853	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.048	-0.014	20.185	0.419	0.419	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	-0.001	19.996	-0.366	-0.366	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.034	14.829	-0.328	-0.328	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.001	0.002	16.232	0.292	0.292	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.070	0.025	12.194	-0.552	-0.552	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.013	11.924	-2.309	-2.309	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.838	-0.879	11.702	-18.311	-18.311	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.014	8.749	-0.822	-0.822	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.006	7.830	-3.073	-3.073	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.042	-0.007	6.882	-2.956	-2.956	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	0.005	8.052	-1.081	-1.081	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.023	0.001	5.433	-0.739	-0.739	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.011	0.001	3.046	-5.380	-4.264	0.094	-0.319	-0.891	0.002
236	A	236	LYS	1	0.902	0.968	3.285	16.803	17.788	0.044	-0.426	-0.603	-0.004
237	A	237	TYR	0	-0.020	-0.019	5.722	1.383	1.383	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.037	-0.010	2.202	-6.186	-4.661	2.846	-1.772	-2.599	-0.004
239	A	239	TYR	0	0.035	0.016	3.152	1.852	2.092	0.107	0.511	-0.858	-0.003
240	A	240	GLU	-1	-0.742	-0.818	1.709	-159.929	-158.654	27.508	-14.615	-14.168	-0.178
241	A	241	PRO	0	0.000	0.018	2.470	8.825	9.635	0.357	-0.072	-1.095	0.001
242	A	242	LEU	0	0.004	0.018	5.557	-0.442	-0.442	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.043	0.006	8.965	1.604	1.604	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.032	11.524	0.357	0.357	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.848	-0.915	12.846	-20.009	-20.009	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	-0.004	8.045	0.959	0.959	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.004	13.735	0.820	0.820	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.908	16.371	-15.018	-15.018	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.066	-0.033	14.500	0.812	0.812	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.012	14.615	0.625	0.625	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.046	0.037	18.865	0.711	0.711	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.020	21.966	0.593	0.593	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.021	19.730	0.479	0.479	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.018	21.607	0.487	0.487	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.022	23.396	0.485	0.485	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.022	26.587	0.418	0.418	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.046	24.543	0.304	0.304	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.022	27.037	0.285	0.285	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.004	21.723	0.083	0.083	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.056	22.484	-0.522	-0.522	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.051	0.020	16.330	-0.306	-0.306	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.013	15.742	-0.768	-0.768	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.780	-0.871	17.659	-13.216	-13.216	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.018	16.912	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.034	13.666	-0.910	-0.910	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.021	14.247	-0.697	-0.697	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	-0.004	16.760	0.343	0.343	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.004	10.600	0.093	0.093	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.835	0.907	12.327	16.078	16.078	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.822	-0.895	13.371	-14.847	-14.847	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.001	0.011	14.985	0.424	0.424	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.017	8.719	0.047	0.047	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.109	-0.054	12.625	-0.403	-0.403	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.073	-0.047	14.772	0.829	0.829	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.035	0.029	16.209	0.656	0.656	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.017	17.307	0.365	0.365	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.093	-0.043	19.943	0.990	0.990	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.010	22.411	0.505	0.505	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.905	0.985	23.363	11.900	11.900	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.005	22.454	-0.308	-0.308	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	0.004	18.710	0.377	0.377	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	0.003	21.707	-0.356	-0.356	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.007	0.009	23.733	-0.199	-0.199	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.020	19.054	0.142	0.142	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	-0.002	20.556	0.162	0.162	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.016	14.939	-0.333	-0.333	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.015	12.279	0.560	0.560	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.762	-0.816	13.501	-17.977	-17.977	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.815	9.151	-28.021	-28.021	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.742	-0.834	11.930	-22.632	-22.632	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.005	14.228	1.414	1.414	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.003	-0.008	13.817	-0.524	-0.524	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.001	15.239	1.035	1.035	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.015	16.660	0.922	0.922	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.680	-0.762	17.569	-15.833	-15.833	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.004	19.593	0.816	0.816	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.023	22.034	0.701	0.701	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.901	0.972	20.037	14.577	14.577	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.020	23.716	0.788	0.788	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.041	25.137	0.406	0.406	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.086	-0.059	27.736	0.433	0.433	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.022	0.004	29.091	0.370	0.370	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.062	-0.040	27.513	0.262	0.262	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.957	29.425	-10.007	-10.007	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.045	-0.047	15.633	0.196	0.196	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.008	-0.036	14.735	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	524	HOH	0	-0.045	-0.034	41.968	0.025	0.025	0.000	0.000	0.000	0.000
308	A	530	HOH	0	-0.047	-0.035	19.930	0.053	0.053	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.011	-0.032	25.234	-0.143	-0.143	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.041	-0.044	12.014	0.192	0.192	0.000	0.000	0.000	0.000
311	A	539	HOH	0	-0.004	-0.011	39.858	-0.046	-0.046	0.000	0.000	0.000	0.000
312	A	546	HOH	0	-0.013	-0.014	16.966	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	555	HOH	0	-0.038	-0.035	25.326	-0.174	-0.174	0.000	0.000	0.000	0.000
314	A	556	HOH	0	-0.019	-0.023	4.762	2.176	2.206	0.000	0.000	-0.030	0.000
315	A	561	HOH	0	-0.034	-0.032	35.609	0.005	0.005	0.000	0.000	0.000	0.000
316	A	567	HOH	0	0.022	-0.002	42.897	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	568	HOH	0	0.013	-0.006	39.170	0.104	0.104	0.000	0.000	0.000	0.000
318	A	571	HOH	0	-0.019	-0.017	37.282	0.092	0.092	0.000	0.000	0.000	0.000
319	A	575	HOH	0	-0.024	-0.039	17.606	0.432	0.432	0.000	0.000	0.000	0.000
320	A	585	HOH	0	0.020	0.005	18.801	0.178	0.178	0.000	0.000	0.000	0.000
321	A	586	HOH	0	-0.008	-0.006	30.645	-0.085	-0.085	0.000	0.000	0.000	0.000
322	A	592	HOH	0	-0.021	-0.017	36.352	-0.063	-0.063	0.000	0.000	0.000	0.000
323	A	596	HOH	0	-0.042	-0.042	21.541	0.241	0.241	0.000	0.000	0.000	0.000
324	A	602	HOH	0	-0.004	-0.001	37.297	0.048	0.048	0.000	0.000	0.000	0.000
325	A	603	HOH	0	-0.060	-0.051	11.476	-0.107	-0.107	0.000	0.000	0.000	0.000
326	A	607	HOH	0	-0.060	-0.058	32.792	0.071	0.071	0.000	0.000	0.000	0.000
327	A	608	HOH	0	-0.024	-0.022	17.946	0.301	0.301	0.000	0.000	0.000	0.000
328	A	613	HOH	0	-0.061	-0.045	33.397	0.095	0.095	0.000	0.000	0.000	0.000
329	A	615	HOH	0	-0.049	-0.036	41.351	0.071	0.071	0.000	0.000	0.000	0.000
330	A	616	HOH	0	-0.016	-0.028	10.553	0.770	0.770	0.000	0.000	0.000	0.000
331	A	618	HOH	0	-0.019	-0.024	41.328	0.014	0.014	0.000	0.000	0.000	0.000
332	A	619	HOH	0	-0.010	-0.014	20.173	0.179	0.179	0.000	0.000	0.000	0.000
333	A	624	HOH	0	-0.038	-0.039	17.258	0.045	0.045	0.000	0.000	0.000	0.000
334	A	625	HOH	0	0.058	0.036	17.966	-0.323	-0.323	0.000	0.000	0.000	0.000
335	A	626	HOH	0	-0.016	-0.014	21.875	0.276	0.276	0.000	0.000	0.000	0.000
336	A	627	HOH	0	-0.002	-0.004	15.221	0.299	0.299	0.000	0.000	0.000	0.000
337	A	629	HOH	0	-0.012	-0.016	17.794	-0.182	-0.182	0.000	0.000	0.000	0.000
338	A	633	HOH	0	0.007	0.002	16.543	-0.216	-0.216	0.000	0.000	0.000	0.000
339	A	636	HOH	0	-0.025	-0.048	15.228	0.088	0.088	0.000	0.000	0.000	0.000
340	A	640	HOH	0	-0.004	-0.009	21.186	-0.154	-0.154	0.000	0.000	0.000	0.000
341	A	655	HOH	0	-0.018	-0.017	21.367	-0.074	-0.074	0.000	0.000	0.000	0.000
342	A	662	HOH	0	-0.011	-0.022	39.176	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	663	HOH	0	-0.003	-0.004	20.093	0.158	0.158	0.000	0.000	0.000	0.000
344	A	671	HOH	0	-0.024	-0.024	34.616	0.124	0.124	0.000	0.000	0.000	0.000
345	A	676	HOH	0	-0.001	-0.011	19.669	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	682	HOH	0	0.007	-0.005	16.250	-0.027	-0.027	0.000	0.000	0.000	0.000
347	A	684	HOH	0	0.033	0.019	20.702	-0.163	-0.163	0.000	0.000	0.000	0.000
348	A	711	HOH	0	-0.035	-0.032	26.934	0.015	0.015	0.000	0.000	0.000	0.000
349	A	725	HOH	0	0.009	-0.001	7.469	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	786	HOH	0	-0.022	-0.025	6.655	0.705	0.705	0.000	0.000	0.000	0.000
351	A	801	HOH	0	-0.002	-0.003	43.271	-0.038	-0.038	0.000	0.000	0.000	0.000

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