FMO DATABASE

FMODB ID: 4NV7N

Calculation Name: 5RH0-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(5-methylthiophen-2-yl)-n'-pyridin-3-ylurea

ligand 3-letter code: UH4

PDB ID: 5RH0

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4531932.228466
FMO2-HF: Nuclear repulsion	4405857.728324
FMO2-HF: Total energy	-126074.500142
FMO2-MP2: Total energy	-126427.84075

3D Structure

Snapshot

Ligand structure

UH4

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.
-85.266	-68.758	53.210	-20.218	-49.503	-0.013

Interactive mode: IFIE and PIEDA for fragment #356(A:1001:UH4 )

Summations of interaction energy for fragment #356(A:1001:UH4 )

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.
-85.266	-68.758	53.21	-20.218	-49.503	0.013

Interaction energy analysis for fragmet #356(A:1001:UH4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	-0.005	0.003	33.737	-0.007	-0.007	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.022	30.556	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.002	-0.009	25.020	0.013	0.013	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.964	22.726	-0.214	-0.214	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.878	0.941	16.583	-0.629	-0.629	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.001	20.074	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.016	17.466	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.007	19.438	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.003	20.271	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.031	18.168	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.033	19.898	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.880	0.933	22.381	-0.420	-0.420	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.033	16.244	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.763	-0.834	17.967	0.470	0.470	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.025	0.003	19.014	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.014	18.368	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.005	12.328	0.050	0.050	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	0.001	15.311	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.010	0.012	13.561	0.063	0.063	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.016	11.908	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	0.019	11.831	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.009	11.351	0.144	0.144	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.017	0.010	11.968	-0.159	-0.159	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.010	11.069	0.120	0.120	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.010	6.620	-0.362	-0.362	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.016	-0.024	9.481	0.330	0.330	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.041	-0.015	5.626	-0.257	-0.257	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.036	7.830	-0.492	-0.492	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.002	10.590	0.156	0.156	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.003	13.294	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.020	15.689	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.014	0.016	19.303	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.735	-0.831	21.878	0.381	0.381	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.889	-0.930	24.418	0.256	0.256	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	0.003	18.890	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.006	15.388	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.022	-0.022	14.660	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.004	10.413	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.030	6.004	-0.117	-0.117	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.822	0.884	7.512	-0.966	-0.966	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.073	-0.055	2.811	-4.877	-2.708	1.096	-0.666	-2.599	-0.005
42	A	42	VAL	0	0.025	0.008	5.759	-0.446	-0.446	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.072	-0.048	7.678	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.073	-0.019	6.214	0.165	0.165	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.002	-0.013	7.924	-0.316	-0.316	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.037	-0.053	6.427	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.825	-0.889	7.440	-0.926	-0.926	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.817	-0.905	8.899	-0.410	-0.410	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.003	0.005	2.391	-1.715	-1.281	3.465	-0.821	-3.078	0.008
50	A	50	LEU	0	-0.005	0.014	4.792	-0.029	0.095	0.000	-0.004	-0.120	0.000
51	A	51	ASN	0	-0.081	-0.047	6.927	0.125	0.125	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.047	6.161	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.012	-0.012	9.408	0.110	0.110	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.040	4.845	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.874	-0.944	11.481	0.169	0.169	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.888	-0.930	15.157	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.042	-0.036	10.329	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.015	13.789	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.014	15.275	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.879	0.948	17.396	0.113	0.113	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.879	0.968	13.023	0.373	0.373	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.000	-0.007	17.973	0.053	0.053	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.007	0.004	19.218	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.079	0.054	20.149	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.005	0.010	17.187	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.030	12.866	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.007	16.135	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.013	0.017	16.378	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.006	0.009	17.880	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.053	0.030	18.304	0.055	0.055	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.013	19.769	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.014	-0.013	20.957	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	0.001	23.511	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.001	0.004	20.727	0.032	0.032	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.010	21.019	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.978	22.428	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.010	18.984	0.032	0.032	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.029	-0.026	22.279	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.006	22.556	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.869	0.936	16.976	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.004	17.887	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.020	12.348	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.031	0.032	14.457	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.013	13.333	0.043	0.043	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.006	7.775	-0.154	-0.154	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.025	8.828	0.141	0.141	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.015	11.066	-0.171	-0.171	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.911	0.963	13.476	-0.436	-0.436	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	-0.033	14.337	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.876	0.946	18.137	-0.197	-0.197	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	0.000	20.713	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.967	23.347	0.107	0.107	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.011	25.994	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.003	25.634	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.010	21.885	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.017	0.010	25.358	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.865	0.930	23.805	-0.270	-0.270	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.030	24.099	0.057	0.057	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	0.002	22.814	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.886	0.910	25.695	-0.316	-0.316	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.044	-0.037	22.250	0.051	0.051	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.960	0.975	23.239	-0.541	-0.541	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.004	0.016	19.418	0.082	0.082	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	-0.004	20.145	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.906	14.935	-1.102	-1.102	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.018	16.368	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.014	20.066	0.069	0.069	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	0.008	18.865	0.055	0.055	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.008	19.046	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.045	0.000	20.271	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.002	-0.019	17.755	0.124	0.124	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.032	-0.015	12.160	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.032	0.022	15.737	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.006	9.305	0.130	0.130	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.006	12.738	-0.238	-0.238	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.008	0.012	8.714	0.300	0.300	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.016	9.292	-0.568	-0.568	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.063	0.028	6.396	0.587	0.587	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.022	-0.019	10.536	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.010	12.097	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.010	13.855	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.006	-0.030	13.720	0.064	0.064	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.025	11.671	-0.159	-0.159	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.007	13.152	-0.143	-0.143	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.006	13.141	0.215	0.215	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.008	7.366	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.012	-0.004	14.259	0.189	0.189	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.006	0.007	11.298	0.079	0.079	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.010	14.023	-0.112	-0.112	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.026	0.026	13.258	0.209	0.209	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.762	0.848	13.446	-1.150	-1.150	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.008	16.123	0.089	0.089	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.064	0.000	14.718	0.121	0.121	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.017	-0.027	13.840	0.119	0.119	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	-0.001	10.454	0.285	0.285	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.011	8.404	-0.392	-0.392	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.888	0.948	8.564	-0.446	-0.446	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.010	7.016	-0.212	-0.212	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.022	5.817	-0.951	-0.951	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.017	2.453	-1.107	0.460	1.178	-0.755	-1.989	0.007
141	A	141	LEU	0	0.071	0.041	2.281	-7.897	-7.432	4.972	-1.754	-3.682	-0.012
142	A	142	ASN	0	0.025	0.020	1.955	-8.857	-7.237	7.218	-3.201	-5.637	-0.022
143	A	143	GLY	0	0.058	0.023	4.115	0.193	0.577	0.022	-0.025	-0.380	0.001
144	A	144	SER	0	-0.034	-0.023	3.411	0.847	1.750	0.061	-0.306	-0.658	0.002
145	A	145	CYS	0	-0.060	0.018	2.856	-2.418	-1.374	1.683	-0.798	-1.929	0.005
146	A	146	GLY	0	0.065	0.018	4.839	-1.480	-1.422	0.000	-0.011	-0.048	0.000
147	A	147	SER	0	-0.035	-0.018	7.385	-0.790	-0.790	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.021	-0.010	9.158	0.458	0.458	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.012	-0.017	11.863	-0.089	-0.089	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.031	13.804	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.000	17.568	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.012	20.956	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.953	24.038	0.425	0.425	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.073	0.033	27.616	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.879	-0.923	28.306	0.345	0.345	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.003	0.007	25.965	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.018	20.241	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.023	21.907	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.004	16.467	0.066	0.066	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.022	15.714	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.025	7.183	-0.404	-0.404	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.040	9.252	-0.262	-0.262	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.013	-0.021	1.910	-15.653	-19.225	12.004	-3.946	-4.486	0.044
164	A	164	HIS	0	-0.010	-0.009	4.591	-1.484	-1.275	0.000	-0.016	-0.193	0.000
165	A	165	MET	0	0.001	0.008	2.298	-4.856	-3.074	8.990	-3.179	-7.593	0.015
166	A	166	GLU	-1	-0.800	-0.883	2.207	-26.049	-22.053	9.089	-3.266	-9.819	-0.017
167	A	167	LEU	0	-0.036	-0.009	4.088	-2.699	-1.772	0.024	-0.216	-0.736	0.000
168	A	168	PRO	0	0.010	-0.015	5.505	-0.913	-0.913	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.026	8.269	-0.361	-0.361	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.025	6.234	-0.232	-0.232	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	-0.002	6.075	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.028	2.798	1.824	3.117	0.123	-0.369	-1.047	0.000
173	A	173	ALA	0	0.035	0.011	6.250	-1.889	-1.889	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.007	6.949	2.227	2.227	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	-0.004	8.847	-0.623	-0.623	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.708	-0.817	11.428	1.318	1.318	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.045	-0.048	13.792	0.071	0.071	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.923	-0.931	15.979	0.607	0.607	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.016	-0.009	12.011	-0.120	-0.120	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.029	-0.030	11.475	0.030	0.030	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	0.004	5.204	0.050	0.050	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.011	11.214	-0.463	-0.463	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.012	11.579	0.274	0.274	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	-0.010	11.567	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.000	6.713	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.066	0.033	5.701	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.782	2.955	-0.015	0.732	0.090	-0.195	-0.643	0.000
188	A	188	ARG	1	0.897	0.934	2.660	-1.593	-0.553	0.651	-0.395	-1.296	-0.005
189	A	189	GLN	0	-0.003	0.001	2.326	-2.672	-0.517	2.408	-1.699	-2.865	-0.008
190	A	190	THR	0	-0.005	-0.016	2.884	1.383	0.028	0.129	1.555	-0.330	-0.001
191	A	191	ALA	0	-0.009	-0.007	5.956	0.194	0.194	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.012	4.102	0.190	0.318	0.001	-0.015	-0.114	0.000
193	A	193	ALA	0	0.002	0.001	8.034	0.214	0.214	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.009	10.842	0.024	0.024	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.012	12.213	-0.180	-0.180	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.013	15.894	0.040	0.040	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.886	15.372	0.989	0.989	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.019	-0.024	18.081	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.016	20.135	0.054	0.054	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.008	18.738	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.028	23.017	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.003	26.021	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.005	-0.012	21.228	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.024	24.449	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.001	26.293	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.021	27.154	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.017	0.008	25.487	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	-0.002	27.635	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.037	30.810	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.014	28.988	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	-0.002	30.363	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.008	31.886	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.023	33.393	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.049	-0.041	31.789	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	0.016	34.464	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.862	-0.929	32.238	0.144	0.144	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.982	0.972	34.967	-0.142	-0.142	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	-0.008	32.184	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.003	33.167	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	0.008	36.473	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.018	0.017	38.869	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.920	0.950	41.356	-0.100	-0.100	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.007	41.146	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.038	-0.013	41.693	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.032	37.768	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.010	40.673	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.064	0.025	35.453	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.008	36.891	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.842	-0.877	38.087	0.181	0.181	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.050	0.022	31.011	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	-0.006	32.980	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	0.006	33.394	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.006	33.045	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.003	29.883	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.040	0.021	29.171	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.965	29.228	-0.179	-0.179	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.008	-0.002	27.930	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.024	0.012	23.748	0.017	0.017	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.026	0.008	24.071	0.045	0.045	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.813	-0.856	23.592	0.611	0.611	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.004	0.010	26.388	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.001	29.470	0.026	0.026	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.012	31.397	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.015	-0.035	33.631	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.918	32.565	0.352	0.352	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.010	0.015	27.534	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.009	32.001	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.921	35.312	0.267	0.267	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.027	29.701	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.016	30.378	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.030	33.772	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.015	35.032	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.002	0.008	30.809	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.034	35.527	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.023	38.206	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.020	35.574	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.034	36.595	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.017	39.770	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.002	38.265	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.045	39.294	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.046	0.014	34.975	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.011	36.858	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.749	-0.824	38.918	0.166	0.166	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.003	0.022	33.737	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.037	34.280	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.016	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.026	-0.004	35.802	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.002	28.976	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.834	0.902	32.570	-0.171	-0.171	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.831	-0.898	34.687	0.143	0.143	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.002	0.011	31.090	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.026	28.148	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.046	31.470	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.045	34.533	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.019	31.038	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	-0.008	27.699	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.030	-0.004	31.874	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.052	0.033	31.670	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.836	0.944	32.454	-0.115	-0.115	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.008	28.314	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	0.004	28.543	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.032	-0.017	27.416	0.014	0.014	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.002	26.626	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.009	-0.024	22.737	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	-0.002	24.720	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.057	-0.016	19.924	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.012	24.530	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.781	-0.822	20.665	0.400	0.400	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.816	19.298	0.654	0.654	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.817	-0.896	14.905	1.050	1.050	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.020	0.001	19.499	0.027	0.027	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	0.002	22.351	-0.049	-0.049	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.004	24.598	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.006	26.535	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.814	22.326	0.633	0.633	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.013	25.776	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.019	28.333	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.880	0.956	23.080	-0.572	-0.572	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.025	24.451	-0.050	-0.050	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.068	-0.039	28.741	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.072	-0.048	32.082	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.004	31.258	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.081	-0.046	29.869	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.956	29.339	0.370	0.370	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	-0.013	-0.013	36.512	0.003	0.003	0.000	0.000	0.000	0.000
306	A	1103	HOH	0	-0.060	-0.056	22.880	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	1104	HOH	0	-0.014	-0.025	20.888	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	1106	HOH	0	-0.008	-0.029	18.653	0.028	0.028	0.000	0.000	0.000	0.000
309	A	1108	HOH	0	-0.013	-0.016	40.621	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1109	HOH	0	-0.037	-0.039	12.854	0.068	0.068	0.000	0.000	0.000	0.000
311	A	1110	HOH	0	-0.054	-0.045	22.813	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	1114	HOH	0	-0.052	-0.052	17.868	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	1116	HOH	0	-0.008	-0.006	25.466	0.012	0.012	0.000	0.000	0.000	0.000
314	A	1117	HOH	0	-0.028	-0.036	43.107	0.003	0.003	0.000	0.000	0.000	0.000
315	A	1118	HOH	0	-0.030	-0.024	22.745	0.011	0.011	0.000	0.000	0.000	0.000
316	A	1119	HOH	0	-0.033	-0.042	18.079	0.020	0.020	0.000	0.000	0.000	0.000
317	A	1121	HOH	0	-0.034	-0.028	10.375	-0.078	-0.078	0.000	0.000	0.000	0.000
318	A	1122	HOH	0	-0.041	-0.038	16.761	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	1125	HOH	0	-0.043	-0.043	5.630	-0.204	-0.204	0.000	0.000	0.000	0.000
320	A	1131	HOH	0	-0.002	-0.001	24.248	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	1133	HOH	0	-0.039	-0.039	38.813	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1136	HOH	0	-0.025	-0.022	22.738	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	1138	HOH	0	-0.023	-0.048	23.504	0.017	0.017	0.000	0.000	0.000	0.000
324	A	1139	HOH	0	-0.001	-0.004	20.373	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	1140	HOH	0	-0.020	-0.019	29.634	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	1147	HOH	0	-0.006	-0.003	40.228	0.003	0.003	0.000	0.000	0.000	0.000
327	A	1149	HOH	0	-0.008	-0.004	22.469	0.012	0.012	0.000	0.000	0.000	0.000
328	A	1152	HOH	0	0.003	0.000	21.674	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	1153	HOH	0	-0.008	-0.027	24.029	0.007	0.007	0.000	0.000	0.000	0.000
330	A	1154	HOH	0	-0.018	-0.028	10.611	0.300	0.300	0.000	0.000	0.000	0.000
331	A	1156	HOH	0	0.003	0.003	21.205	-0.026	-0.026	0.000	0.000	0.000	0.000
332	A	1157	HOH	0	-0.048	-0.044	22.303	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	1158	HOH	0	-0.020	-0.012	23.411	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	1160	HOH	0	-0.024	-0.036	20.278	0.002	0.002	0.000	0.000	0.000	0.000
335	A	1162	HOH	0	-0.010	-0.008	21.218	-0.030	-0.030	0.000	0.000	0.000	0.000
336	A	1164	HOH	0	0.006	0.004	15.953	0.006	0.006	0.000	0.000	0.000	0.000
337	A	1167	HOH	0	-0.015	-0.017	21.816	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	1168	HOH	0	-0.033	-0.025	43.325	0.001	0.001	0.000	0.000	0.000	0.000
339	A	1171	HOH	0	0.006	0.003	9.165	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	1178	HOH	0	-0.047	-0.043	26.595	0.008	0.008	0.000	0.000	0.000	0.000
341	A	1179	HOH	0	0.004	0.004	26.308	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1181	HOH	0	0.000	-0.007	26.017	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	1186	HOH	0	0.017	-0.001	40.878	0.002	0.002	0.000	0.000	0.000	0.000
344	A	1187	HOH	0	-0.043	-0.048	27.742	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	1188	HOH	0	0.003	-0.007	40.759	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1189	HOH	0	0.042	0.001	3.572	-0.551	-0.161	0.006	-0.136	-0.261	0.001
347	A	1190	HOH	0	-0.032	-0.032	33.840	0.002	0.002	0.000	0.000	0.000	0.000
348	A	1192	HOH	0	-0.058	-0.044	21.396	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	1193	HOH	0	-0.006	-0.039	7.223	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	1197	HOH	0	-0.014	-0.017	18.461	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	1198	HOH	0	0.004	-0.009	10.802	0.059	0.059	0.000	0.000	0.000	0.000
352	A	1211	HOH	0	-0.026	-0.030	22.770	0.007	0.007	0.000	0.000	0.000	0.000
353	A	1226	HOH	0	-0.004	-0.005	19.730	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	1231	HOH	0	-0.019	-0.011	24.237	-0.022	-0.022	0.000	0.000	0.000	0.000
355	A	1243	HOH	0	0.035	0.028	40.531	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #356(A:1001:UH4 )