FMO DATABASE

FMODB ID: GQG41

Calculation Name: 5RF0-A-Xray170

Preferred Name:

Target Type:

Ligand Name: [1-(pyridin-2-yl)cyclopentyl]methanol

ligand 3-letter code: T5D

PDB ID: 5RF0

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	342
LigandCharge	T5D=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4459614.888839
FMO2-HF: Nuclear repulsion	4335110.608415
FMO2-HF: Total energy	-124504.280423
FMO2-MP2: Total energy	-124854.715962

3D Structure

Snapshot

Ligand structure

T5D

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.
-141.584	-126.826	15.424	-9.834	-20.346	0.081

Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5D )

Summations of interaction energy for fragment #342(A:404:T5D )

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.
-141.584	-126.826	15.424	-9.834	-20.346	-0.081

Interaction energy analysis for fragmet #342(A:404:T5D )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.919 / q_NPA : 0.964

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	0.013	0.003	23.290	0.050	0.050	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.043	-0.012	19.656	-0.144	-0.144	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.009	14.171	0.195	0.195	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.957	11.933	17.465	17.465	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.957	6.201	29.482	29.482	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.003	10.443	-0.357	-0.357	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.013	0.009	11.130	-0.524	-0.524	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.019	12.757	1.243	1.243	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.006	15.790	-0.518	-0.518	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.039	16.080	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.038	18.082	0.183	0.183	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.935	0.958	21.773	11.780	11.780	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.039	17.844	0.402	0.402	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.897	19.323	-14.612	-14.612	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.068	-0.019	21.193	0.264	0.264	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.028	22.453	0.685	0.685	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.020	17.666	-0.186	-0.186	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	21.697	0.650	0.650	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	-0.006	21.351	-1.230	-1.230	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.019	21.768	0.737	0.737	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.028	22.215	-0.724	-0.724	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	-0.001	24.203	0.661	0.661	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.020	-0.004	25.065	-0.237	-0.237	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.018	24.821	0.128	0.128	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.005	0.022	19.482	-0.408	-0.408	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	-0.009	20.532	0.522	0.522	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.066	-0.037	16.812	-0.977	-0.977	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.032	15.279	1.616	1.616	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.009	18.484	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.011	19.905	-0.153	-0.153	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.014	21.727	0.335	0.335	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.010	23.482	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.888	27.217	-9.924	-9.924	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.918	-0.947	30.637	-9.359	-9.359	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.007	26.858	0.121	0.121	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.012	24.035	-0.316	-0.316	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.002	0.008	21.838	0.175	0.175	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.000	19.572	-0.296	-0.296	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.024	16.001	0.494	0.494	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.821	0.881	18.612	13.952	13.952	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.047	14.236	1.379	1.379	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.006	19.824	0.080	0.080	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.043	21.113	0.440	0.440	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.108	-0.031	20.788	0.644	0.644	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.034	0.020	21.986	-0.438	-0.438	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.048	19.467	-0.424	-0.424	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.880	-0.929	20.406	-12.811	-12.811	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.795	-0.884	23.130	-11.767	-11.767	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.005	0.005	16.266	0.143	0.143	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.004	0.022	19.147	-0.537	-0.537	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.111	-0.046	20.736	-0.249	-0.249	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.061	20.803	0.540	0.540	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.019	24.000	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.034	19.592	0.339	0.339	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.880	-0.947	26.181	-9.876	-9.876	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.918	-0.963	29.688	-9.197	-9.197	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.044	25.288	0.235	0.235	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.008	27.617	0.088	0.088	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.019	29.751	0.257	0.257	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.860	0.937	31.845	8.905	8.905	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.890	0.962	27.702	10.558	10.558	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.003	32.038	0.296	0.296	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.046	0.017	32.456	-0.461	-0.461	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.074	0.076	32.330	-0.209	-0.209	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.012	30.590	0.068	0.068	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.003	0.004	26.053	-0.366	-0.366	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.020	0.018	27.960	0.268	0.268	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.018	0.025	26.257	-0.589	-0.589	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.032	-0.012	26.387	0.587	0.587	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.082	0.041	25.869	-0.597	-0.597	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.014	26.393	0.439	0.439	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.026	27.782	-0.426	-0.426	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	0.003	30.496	0.399	0.399	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.045	-0.016	30.314	-0.503	-0.503	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.022	0.012	28.711	0.281	0.281	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.960	0.995	32.243	8.035	8.035	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.049	0.027	30.174	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.072	-0.051	33.099	0.307	0.307	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.005	33.597	0.278	0.278	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.040	-0.025	29.436	-0.325	-0.325	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	-0.002	29.251	0.264	0.264	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.025	0.039	25.072	-0.596	-0.596	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.038	0.028	25.399	0.453	0.453	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.052	-0.024	22.656	-0.240	-0.240	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.006	0.012	18.969	0.287	0.287	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.014	19.245	-0.647	-0.647	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.010	21.607	0.695	0.695	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.951	23.916	10.568	10.568	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.013	25.664	0.475	0.475	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.969	0.999	28.559	8.481	8.481	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.004	29.993	0.145	0.145	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.913	-0.961	32.763	-8.385	-8.385	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.028	-0.011	33.922	0.273	0.273	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.000	32.865	-0.307	-0.307	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.016	27.002	0.470	0.470	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.017	30.930	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.909	0.957	28.045	11.041	11.041	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.007	0.003	27.984	-0.536	-0.536	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.041	0.001	24.546	0.324	0.324	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.904	0.932	27.720	9.710	9.710	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.048	24.770	-0.634	-0.634	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.972	24.707	11.477	11.477	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.019	22.628	-0.654	-0.654	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.008	19.997	0.463	0.463	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.895	18.427	14.883	14.883	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.020	14.027	0.655	0.655	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.011	18.341	-0.323	-0.323	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.001	14.753	-0.869	-0.869	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.034	0.004	12.861	1.179	1.179	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.016	13.525	0.274	0.274	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.048	10.674	-1.331	-1.331	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.003	10.524	1.499	1.499	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.015	10.572	-1.588	-1.588	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.011	9.067	1.173	1.173	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.011	11.306	-0.166	-0.166	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.039	10.016	0.276	0.276	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	0.008	12.039	1.702	1.702	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.021	10.372	-1.529	-1.529	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	0.003	16.576	0.793	0.793	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.013	19.092	0.740	0.740	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.026	19.538	0.648	0.648	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.017	-0.014	16.632	-1.042	-1.042	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.027	13.279	-0.157	-0.157	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.002	12.030	0.241	0.241	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.008	11.523	-0.417	-0.417	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.010	-0.003	6.124	-2.064	-2.064	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.023	7.555	0.661	0.661	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.004	5.655	-3.616	-3.616	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.038	0.013	7.442	3.600	3.600	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.028	8.714	-3.725	-3.725	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.838	6.476	32.495	32.495	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.014	10.415	1.341	1.341	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.033	0.022	8.353	0.359	0.359	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.015	-0.033	11.650	0.154	0.154	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.040	-0.039	6.375	-1.254	-1.254	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.031	0.013	5.729	1.823	1.823	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.906	0.951	2.105	43.386	46.937	7.112	-2.482	-8.180	0.018
138	A	138	GLY	0	0.049	0.024	2.797	-2.918	-0.376	0.789	-0.705	-2.625	-0.020
139	A	139	SER	0	-0.072	-0.047	2.260	-27.907	-23.407	1.562	-3.165	-2.897	-0.041
140	A	140	PHE	0	0.014	-0.010	4.946	6.291	6.468	0.000	-0.010	-0.167	0.000
141	A	141	LEU	0	0.050	0.041	7.256	-0.540	-0.540	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.075	0.020	9.917	-0.375	-0.375	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.019	12.901	0.452	0.452	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.034	-0.019	10.159	0.366	0.366	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.022	0.008	12.221	-0.297	-0.297	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.067	0.019	13.413	1.070	1.070	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.049	-0.032	11.864	0.850	0.850	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.020	-0.021	13.469	-0.577	-0.577	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.017	13.340	-1.038	-1.038	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.031	13.930	1.446	1.446	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.007	15.360	-0.958	-0.958	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.035	-0.014	17.886	0.454	0.454	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.949	20.784	-11.735	-11.735	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.051	0.024	23.836	0.482	0.482	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.882	-0.943	25.346	-10.348	-10.348	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.084	-0.032	25.877	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.005	20.260	-0.387	-0.387	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	0.007	20.931	0.598	0.598	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.006	18.829	-0.899	-0.899	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.024	0.017	14.875	0.597	0.597	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.021	8.808	-0.120	-0.120	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.047	14.422	0.632	0.632	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	0.022	7.448	0.196	0.196	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.013	0.000	11.236	1.724	1.724	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.010	0.019	10.500	1.242	1.242	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.878	-0.936	5.466	-43.534	-43.534	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.010	6.526	3.540	3.540	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.033	0.012	6.891	-2.675	-2.675	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.021	6.144	-0.528	-0.528	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.020	3.984	-4.330	-3.942	0.002	-0.169	-0.221	-0.001
171	A	171	VAL	0	-0.089	-0.037	2.219	-23.424	-20.526	4.904	-3.249	-4.553	-0.023
172	A	172	HIS	0	-0.021	0.005	2.264	2.788	3.490	1.055	-0.054	-1.703	-0.014
173	A	173	ALA	0	0.055	0.021	5.806	1.321	1.321	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.003	9.560	0.234	0.234	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.005	12.305	0.281	0.281	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.739	-0.857	15.518	-15.577	-15.577	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.030	18.085	-0.084	-0.084	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.971	-0.965	20.522	-11.408	-11.408	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.004	19.664	0.477	0.477	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.008	-0.002	20.083	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	0.001	13.007	-0.654	-0.654	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.085	-0.051	13.379	1.249	1.249	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.005	13.936	-1.193	-1.193	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.017	13.813	0.788	0.788	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.007	10.589	0.185	0.185	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.020	14.550	1.050	1.050	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.729	-0.823	15.144	-16.232	-16.232	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.876	0.903	16.112	14.487	14.487	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	-0.006	14.684	-1.042	-1.042	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.017	15.106	1.135	1.135	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.017	-0.010	14.261	-1.332	-1.332	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.008	11.896	0.868	0.868	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.013	-0.003	10.946	-1.806	-1.806	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.013	8.428	0.853	0.853	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.005	10.432	0.904	0.904	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.010	10.827	-1.977	-1.977	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.870	-0.920	7.116	-33.256	-33.256	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.057	10.115	-0.580	-0.580	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.001	-0.002	11.044	-1.721	-1.721	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	0.001	10.128	1.902	1.902	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.041	13.484	-0.159	-0.159	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.007	-0.001	16.309	0.320	0.320	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	-0.001	11.792	1.853	1.853	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.019	12.410	0.159	0.159	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.008	14.513	0.498	0.498	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.025	16.374	0.547	0.547	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.012	-0.012	12.740	0.623	0.623	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.002	15.741	0.399	0.399	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.029	18.393	0.458	0.458	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.016	17.172	0.502	0.502	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	0.004	17.747	0.323	0.323	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.009	19.457	0.538	0.538	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	-0.015	22.249	0.502	0.502	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.043	20.268	0.545	0.545	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.035	-0.007	22.610	0.035	0.035	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.810	-0.889	18.688	-13.308	-13.308	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.875	0.908	21.906	10.280	10.280	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.029	18.536	0.495	0.495	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.012	-0.007	20.200	0.229	0.229	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.011	23.086	0.013	0.013	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.015	25.853	0.453	0.453	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.943	28.367	8.473	8.473	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.016	28.520	0.372	0.372	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.075	0.007	29.496	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.040	26.368	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.027	29.625	0.165	0.165	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.039	25.798	-0.231	-0.231	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.015	27.046	-0.594	-0.594	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.878	28.394	-10.358	-10.358	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.006	19.845	-0.291	-0.291	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.002	23.520	-0.904	-0.904	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.042	0.001	23.878	-0.379	-0.379	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.007	0.000	21.810	-0.291	-0.291	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.006	-0.006	19.929	-0.555	-0.555	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.008	19.332	-0.830	-0.830	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.962	20.295	12.261	12.261	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.028	17.190	0.117	0.117	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.021	0.005	14.612	-0.360	-0.360	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.007	-0.004	14.107	-1.616	-1.616	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.885	-0.889	15.336	-16.533	-16.533	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.009	0.017	17.781	0.463	0.463	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.025	-0.013	20.337	-0.319	-0.319	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	0.006	22.508	0.688	0.688	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.021	25.260	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.839	-0.910	25.370	-10.858	-10.858	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.020	-0.014	20.238	0.103	0.103	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.038	-0.022	23.228	-0.135	-0.135	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.820	-0.907	25.745	-9.878	-9.878	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.033	21.376	0.024	0.024	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.019	19.974	-0.172	-0.172	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.029	23.882	0.176	0.176	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.019	25.867	0.208	0.208	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	0.021	20.670	0.110	0.110	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.016	25.057	0.229	0.229	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.019	27.328	0.260	0.260	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.016	25.647	0.070	0.070	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.052	24.765	0.180	0.180	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.024	0.025	28.173	0.174	0.174	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.035	-0.005	25.895	0.144	0.144	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.060	0.026	27.592	-0.297	-0.297	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.019	24.114	-0.227	-0.227	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.031	-0.023	25.321	-0.375	-0.375	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.764	-0.854	27.221	-9.449	-9.449	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.016	21.602	-0.204	-0.204	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.046	-0.030	22.571	-0.533	-0.533	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	0.016	23.389	-0.293	-0.293	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.010	22.927	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.018	-0.002	16.970	-0.283	-0.283	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.933	20.312	10.019	10.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.917	-0.975	22.635	-10.783	-10.783	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.003	18.121	-0.136	-0.136	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.015	16.511	-0.459	-0.459	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.087	-0.037	19.415	-0.117	-0.117	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.035	-0.020	22.285	0.236	0.236	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.018	18.234	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.035	-0.020	14.289	0.688	0.688	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.038	-0.023	18.409	0.399	0.399	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.008	18.052	0.417	0.417	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.913	0.975	18.867	12.044	12.044	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.014	-0.016	14.779	-0.618	-0.618	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.006	0.014	14.884	0.922	0.922	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.008	0.005	14.164	-1.042	-1.042	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.010	0.001	13.520	-0.912	-0.912	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.040	-0.033	10.046	-1.705	-1.705	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.025	-0.002	10.776	1.342	1.342	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.010	6.597	0.449	0.449	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	0.007	11.036	0.335	0.335	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.891	7.328	-29.537	-29.537	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.836	8.146	-24.867	-24.867	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.798	-0.901	5.532	-38.309	-38.309	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.008	9.047	0.066	0.066	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.022	-0.029	12.579	0.673	0.673	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.005	15.569	0.256	0.256	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.010	18.959	0.431	0.431	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.757	-0.830	14.049	-17.987	-17.987	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	-0.001	16.434	0.252	0.252	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.053	0.027	18.380	0.426	0.426	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.931	0.969	17.049	15.257	15.257	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	-0.005	14.683	0.577	0.577	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.082	-0.045	19.520	0.286	0.286	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.086	-0.031	22.190	0.560	0.560	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.003	0.008	22.946	0.391	0.391	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.040	22.819	0.254	0.254	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.942	-0.962	22.630	-11.803	-11.803	0.000	0.000	0.000	0.000
305	A	520	HOH	0	0.041	0.050	16.648	0.336	0.336	0.000	0.000	0.000	0.000
306	A	526	HOH	0	-0.056	-0.054	31.924	0.076	0.076	0.000	0.000	0.000	0.000
307	A	534	HOH	0	-0.003	-0.023	15.154	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	537	HOH	0	-0.022	-0.036	11.147	0.010	0.010	0.000	0.000	0.000	0.000
309	A	540	HOH	0	0.033	0.005	37.025	-0.060	-0.060	0.000	0.000	0.000	0.000
310	A	542	HOH	0	-0.014	-0.006	31.152	-0.065	-0.065	0.000	0.000	0.000	0.000
311	A	544	HOH	0	-0.053	-0.053	24.993	0.028	0.028	0.000	0.000	0.000	0.000
312	A	557	HOH	0	-0.005	-0.016	26.022	-0.168	-0.168	0.000	0.000	0.000	0.000
313	A	559	HOH	0	-0.050	-0.029	35.876	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	560	HOH	0	-0.040	-0.038	5.766	-2.161	-2.161	0.000	0.000	0.000	0.000
315	A	562	HOH	0	-0.024	-0.029	25.165	0.010	0.010	0.000	0.000	0.000	0.000
316	A	572	HOH	0	-0.037	-0.031	33.706	0.120	0.120	0.000	0.000	0.000	0.000
317	A	578	HOH	0	0.000	-0.012	31.047	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	583	HOH	0	-0.028	-0.026	32.909	0.119	0.119	0.000	0.000	0.000	0.000
319	A	596	HOH	0	0.013	0.018	20.396	0.054	0.054	0.000	0.000	0.000	0.000
320	A	608	HOH	0	-0.031	-0.039	17.295	0.110	0.110	0.000	0.000	0.000	0.000
321	A	611	HOH	0	-0.018	-0.036	11.849	-0.367	-0.367	0.000	0.000	0.000	0.000
322	A	615	HOH	0	-0.003	-0.005	34.205	-0.046	-0.046	0.000	0.000	0.000	0.000
323	A	619	HOH	0	-0.027	-0.033	24.297	0.175	0.175	0.000	0.000	0.000	0.000
324	A	629	HOH	0	-0.049	-0.028	15.653	0.399	0.399	0.000	0.000	0.000	0.000
325	A	631	HOH	0	-0.011	-0.015	11.229	-0.297	-0.297	0.000	0.000	0.000	0.000
326	A	633	HOH	0	0.006	0.002	18.217	0.226	0.226	0.000	0.000	0.000	0.000
327	A	642	HOH	0	0.049	0.036	38.293	-0.088	-0.088	0.000	0.000	0.000	0.000
328	A	643	HOH	0	-0.019	-0.015	29.304	0.028	0.028	0.000	0.000	0.000	0.000
329	A	647	HOH	0	0.000	-0.008	12.083	0.244	0.244	0.000	0.000	0.000	0.000
330	A	648	HOH	0	-0.006	-0.004	31.793	0.020	0.020	0.000	0.000	0.000	0.000
331	A	676	HOH	0	0.006	-0.003	19.518	-0.175	-0.175	0.000	0.000	0.000	0.000
332	A	682	HOH	0	0.000	0.000	14.356	0.348	0.348	0.000	0.000	0.000	0.000
333	A	685	HOH	0	0.022	0.001	19.486	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	687	HOH	0	0.003	0.005	11.075	0.114	0.114	0.000	0.000	0.000	0.000
335	A	689	HOH	0	0.024	0.016	29.838	-0.108	-0.108	0.000	0.000	0.000	0.000
336	A	693	HOH	0	-0.033	-0.018	20.373	0.125	0.125	0.000	0.000	0.000	0.000
337	A	708	HOH	0	0.026	0.017	31.829	-0.099	-0.099	0.000	0.000	0.000	0.000
338	A	717	HOH	0	0.020	0.012	17.998	-0.219	-0.219	0.000	0.000	0.000	0.000
339	A	718	HOH	0	0.011	0.007	34.324	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	800	HOH	0	-0.056	-0.052	37.518	0.004	0.004	0.000	0.000	0.000	0.000
341	A	829	HOH	0	0.033	0.012	30.264	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5D )