FMO DATABASE

FMODB ID: Q8GQY

Calculation Name: 5RH2-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(3-chlorophenyl)-n-(4-methylpyridin-3-yl)acetamide

ligand 3-letter code: UH7

PDB ID: 5RH2

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	-4542661.6708
FMO2-HF: Nuclear repulsion	4416465.559444
FMO2-HF: Total energy	-126196.111356
FMO2-MP2: Total energy	-126549.719677

3D Structure

Snapshot

Ligand structure

UH7

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.
-87.550	-67.757	58.572	-21.005	-57.352	-0.030

Interactive mode: IFIE and PIEDA for fragment #356(A:1001:UH7 )

Summations of interaction energy for fragment #356(A:1001:UH7 )

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.
-87.55	-67.757	58.572	-21.005	-57.352	0.03

Interaction energy analysis for fragmet #356(A:1001:UH7 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.036

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	0.011	0.005	34.129	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.045	-0.016	30.683	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.009	25.330	0.015	0.015	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.963	23.003	-0.120	-0.120	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.859	0.926	17.020	-0.448	-0.448	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.004	20.017	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.019	17.520	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.019	-0.007	19.482	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.005	20.235	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.003	-0.033	18.127	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.045	0.033	19.846	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.874	0.922	22.290	-0.380	-0.380	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.019	16.233	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.838	-0.904	18.080	0.335	0.335	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.059	-0.019	19.116	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.013	18.449	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.023	12.493	0.081	0.081	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.002	15.310	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.010	0.007	13.610	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.016	12.161	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	0.013	11.995	-0.174	-0.174	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	0.004	12.147	0.194	0.194	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.001	12.322	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	-0.010	11.190	0.095	0.095	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	0.002	6.738	-0.442	-0.442	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.012	-0.024	9.031	0.383	0.383	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.045	-0.017	5.877	-0.499	-0.499	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.064	-0.038	7.943	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.035	0.010	10.520	0.225	0.225	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.004	13.300	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.001	-0.013	15.728	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.009	18.914	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.869	21.737	0.472	0.472	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.865	-0.913	24.233	0.358	0.358	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.008	18.124	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.010	15.423	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.035	-0.024	13.671	0.051	0.051	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.001	10.205	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.029	5.208	-0.025	0.085	0.000	-0.005	-0.104	0.000
40	A	40	ARG	1	0.855	0.885	6.648	-3.256	-3.256	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.016	3.005	-6.960	-5.344	3.389	-1.140	-3.865	-0.008
42	A	42	VAL	0	0.008	0.007	5.728	-1.110	-1.070	0.000	-0.002	-0.038	0.000
43	A	43	ILE	0	-0.042	-0.030	8.251	-0.341	-0.341	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.023	6.992	0.063	0.063	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.011	-0.010	8.658	-0.456	-0.456	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.047	-0.066	6.921	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.854	-0.923	7.789	-1.283	-1.283	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.822	-0.879	9.634	-0.142	-0.142	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.005	0.004	2.860	-2.501	-1.044	3.218	-0.912	-3.762	0.010
50	A	50	LEU	0	0.006	0.020	5.131	-0.166	-0.067	0.000	-0.002	-0.098	0.000
51	A	51	ASN	0	-0.076	-0.048	7.240	0.197	0.197	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.043	6.005	-0.097	-0.097	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.012	0.013	9.212	0.254	0.254	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.036	4.741	-0.314	-0.154	0.001	-0.017	-0.143	0.000
55	A	55	GLU	-1	-0.853	-0.936	11.249	0.921	0.921	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.844	-0.917	14.827	0.175	0.175	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.045	-0.027	10.799	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	-0.005	13.405	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.014	14.917	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.773	0.893	17.596	-0.216	-0.216	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.850	0.952	13.598	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.007	18.352	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.008	0.010	19.877	0.022	0.022	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.035	0.013	20.709	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.012	17.946	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.013	13.280	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.029	-0.011	16.660	0.022	0.022	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.012	16.674	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.029	17.956	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.053	0.027	18.401	0.030	0.030	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.009	19.756	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.013	21.179	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.003	23.745	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.020	20.891	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.016	20.811	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.972	22.772	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	0.007	19.331	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.044	22.600	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.003	22.282	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.012	0.008	17.025	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	0.009	16.875	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.012	0.036	11.519	0.175	0.175	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.030	13.114	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.014	11.760	0.093	0.093	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.024	0.013	6.253	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.013	7.411	0.440	0.440	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.011	10.048	-0.217	-0.217	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.951	12.284	-0.899	-0.899	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.021	14.857	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.852	0.927	17.892	-0.363	-0.363	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.008	20.854	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.891	-0.949	23.462	0.164	0.164	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.016	26.038	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	0.000	25.647	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.005	-0.006	21.895	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.014	0.015	25.395	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.855	0.919	23.969	-0.219	-0.219	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.017	0.002	23.953	0.046	0.046	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	0.010	22.824	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.849	0.900	25.745	-0.312	-0.312	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.044	21.428	0.044	0.044	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.966	0.976	23.190	-0.569	-0.569	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.018	18.370	0.063	0.063	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.009	19.165	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.812	0.892	13.297	-1.577	-1.577	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.025	16.409	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.004	18.762	0.062	0.062	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.013	19.007	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.012	19.185	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.029	-0.015	20.598	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.032	18.050	0.100	0.100	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.000	-0.003	12.199	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.021	15.775	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.001	9.362	0.139	0.139	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.012	12.836	-0.207	-0.207	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.040	8.557	0.226	0.226	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.018	9.228	-0.399	-0.399	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.025	6.328	0.259	0.259	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.009	10.692	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.024	12.232	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.016	13.906	0.056	0.056	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.019	13.550	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.027	11.388	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.000	12.949	-0.103	-0.103	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.002	13.167	0.172	0.172	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.013	0.011	7.364	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	-0.006	14.312	0.179	0.179	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.051	-0.010	12.670	0.040	0.040	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.003	14.641	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.035	13.122	0.171	0.171	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.756	0.833	13.641	-1.044	-1.044	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.015	16.309	0.129	0.129	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.061	-0.011	14.936	0.160	0.160	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.026	13.814	0.150	0.150	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.019	0.007	10.776	0.337	0.337	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	0.003	8.424	-0.386	-0.386	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.860	0.941	8.713	-0.471	-0.471	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.012	7.195	-0.204	-0.204	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.019	6.084	-0.805	-0.805	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.015	2.514	-0.878	0.703	0.768	-0.679	-1.669	0.005
141	A	141	LEU	0	0.070	0.043	2.291	-8.150	-6.943	3.889	-1.681	-3.414	-0.012
142	A	142	ASN	0	0.035	0.017	2.618	-1.206	2.150	0.861	-0.951	-3.266	0.004
143	A	143	GLY	0	0.048	0.025	3.718	0.689	1.056	0.031	0.027	-0.424	0.001
144	A	144	SER	0	-0.036	-0.028	3.343	0.780	1.696	0.077	-0.318	-0.675	0.003
145	A	145	CYS	0	-0.039	0.004	2.879	-0.292	1.032	1.962	-0.791	-2.495	0.004
146	A	146	GLY	0	0.067	0.016	4.798	-0.920	-0.858	0.000	-0.010	-0.052	0.000
147	A	147	SER	0	-0.055	-0.022	7.425	-0.497	-0.497	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.021	9.185	0.508	0.508	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.009	11.882	-0.135	-0.135	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.005	-0.019	13.818	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	0.003	17.606	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.021	21.012	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.913	-0.941	24.107	0.420	0.420	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.064	0.024	27.683	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.869	-0.918	28.622	0.340	0.340	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.028	0.001	25.696	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.006	20.354	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.013	21.839	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	-0.001	16.535	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.001	15.760	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	0.019	7.174	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.039	8.696	-0.279	-0.279	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.019	-0.027	1.876	-14.325	-19.500	13.974	-4.310	-4.488	0.042
164	A	164	HIS	0	-0.026	-0.021	2.930	-1.218	-0.557	0.986	-0.295	-1.351	0.002
165	A	165	MET	0	-0.001	-0.005	2.369	-13.951	-9.499	10.965	-4.432	-10.984	0.000
166	A	166	GLU	-1	-0.830	-0.898	2.043	-26.635	-22.807	10.644	-4.075	-10.398	-0.011
167	A	167	LEU	0	-0.016	-0.005	4.026	-1.868	-1.355	0.007	-0.114	-0.407	0.001
168	A	168	PRO	0	-0.001	-0.021	6.374	-1.160	-1.160	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.035	-0.023	8.408	-0.347	-0.347	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.024	6.306	-0.178	-0.178	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.002	6.432	-0.151	-0.151	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.034	3.006	1.487	2.690	0.086	-0.350	-0.939	0.001
173	A	173	ALA	0	0.028	0.009	6.460	-1.590	-1.590	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.048	0.005	6.536	2.006	2.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.008	7.096	-0.525	-0.525	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.742	-0.841	9.681	1.554	1.554	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.017	11.987	0.184	0.184	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.931	14.237	0.895	0.895	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.008	10.173	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.034	9.913	0.212	0.212	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.060	0.009	3.650	-0.572	-0.089	0.054	-0.103	-0.434	0.001
182	A	182	TYR	0	-0.079	-0.010	9.821	-0.646	-0.646	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.007	11.158	0.345	0.345	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.030	11.913	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.017	0.000	6.782	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.030	5.911	-0.142	-0.142	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.675	-0.767	2.724	3.885	2.850	4.867	-1.335	-2.497	0.008
188	A	188	ARG	1	0.887	0.939	2.684	-0.787	-1.740	0.835	1.959	-1.841	-0.007
189	A	189	GLN	0	0.018	0.015	2.358	-7.379	-4.096	1.866	-1.713	-3.435	-0.013
190	A	190	THR	0	-0.017	-0.021	3.105	1.243	0.898	0.057	0.527	-0.238	0.000
191	A	191	ALA	0	-0.014	-0.006	5.748	0.339	0.339	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.012	4.236	0.482	0.591	0.000	-0.005	-0.104	0.000
193	A	193	ALA	0	0.001	-0.002	9.166	0.131	0.131	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.026	12.358	0.148	0.148	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.010	-0.008	13.580	-0.201	-0.201	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.021	-0.002	17.180	0.024	0.024	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.895	16.710	0.930	0.930	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.029	19.096	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.028	20.624	0.058	0.058	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.015	19.120	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.041	23.412	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.010	26.362	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.029	0.005	21.591	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.025	24.715	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.007	26.584	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.014	27.453	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	-0.001	25.789	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.009	27.933	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.036	31.114	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.013	29.201	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	-0.003	30.685	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.022	-0.013	32.174	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.024	33.808	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.036	31.780	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.001	0.013	34.673	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.879	-0.937	32.340	0.093	0.093	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.987	0.972	35.122	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.031	-0.016	32.446	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.024	0.011	33.405	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.018	36.784	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.004	39.252	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.948	41.882	-0.081	-0.081	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.007	41.630	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.005	42.054	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.033	-0.042	38.163	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	0.011	40.963	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.060	0.020	36.054	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.020	-0.011	37.361	0.019	0.019	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.847	-0.877	38.573	0.171	0.171	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.016	31.407	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	0.001	33.537	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	0.009	33.914	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	-0.002	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.005	30.197	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.003	29.555	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.958	30.072	-0.146	-0.146	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.001	-0.003	28.401	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.001	24.543	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.044	0.039	24.651	0.032	0.032	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.836	-0.864	24.214	0.623	0.623	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.005	26.911	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.010	30.127	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.044	0.017	31.786	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.016	-0.041	34.086	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.916	32.737	0.389	0.389	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.007	-0.008	27.653	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.017	32.146	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.914	35.450	0.281	0.281	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.030	29.893	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	-0.010	30.656	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.019	0.023	33.967	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.015	35.040	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.024	31.053	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.013	35.781	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.037	-0.024	38.520	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.014	36.333	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.049	36.886	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.017	40.014	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.000	38.705	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.046	39.579	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.024	35.399	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.013	37.218	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.822	-0.897	39.421	0.155	0.155	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.031	0.003	34.081	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.041	34.742	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.027	0.029	35.707	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	-0.012	35.749	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	-0.002	29.297	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.851	0.917	32.912	-0.159	-0.159	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.829	-0.905	35.127	0.118	0.118	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	0.001	31.431	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.022	28.370	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.078	-0.036	31.825	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.092	-0.048	34.910	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.021	31.254	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.011	28.001	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.060	-0.031	32.330	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.021	0.014	32.143	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.850	0.945	32.813	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	0.000	28.603	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.025	0.000	28.841	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.039	-0.019	27.534	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.001	26.580	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.009	-0.022	23.006	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.008	24.921	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.057	-0.018	20.401	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.019	24.994	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.814	20.953	0.287	0.287	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.751	-0.828	19.563	0.592	0.592	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.798	-0.878	15.130	0.853	0.853	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.017	0.002	19.787	0.020	0.020	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.007	0.000	22.423	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.005	24.845	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.015	26.858	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.702	-0.776	22.701	0.568	0.568	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	0.007	25.950	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.046	0.025	28.520	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.863	0.946	24.002	-0.506	-0.506	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	-0.026	24.553	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.043	28.853	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.050	32.171	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	0.003	31.562	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.076	-0.041	30.202	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.949	-0.964	29.579	0.327	0.327	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	-0.006	-0.029	18.984	0.023	0.023	0.000	0.000	0.000	0.000
306	A	1107	HOH	0	-0.011	-0.031	12.258	0.082	0.082	0.000	0.000	0.000	0.000
307	A	1108	HOH	0	-0.018	-0.016	27.919	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	1116	HOH	0	-0.024	-0.015	23.928	0.004	0.004	0.000	0.000	0.000	0.000
309	A	1122	HOH	0	-0.023	-0.033	10.264	0.305	0.305	0.000	0.000	0.000	0.000
310	A	1125	HOH	0	-0.049	-0.035	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1127	HOH	0	-0.008	-0.004	21.543	0.023	0.023	0.000	0.000	0.000	0.000
312	A	1134	HOH	0	-0.016	-0.016	20.959	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	1140	HOH	0	-0.028	-0.033	13.287	0.027	0.027	0.000	0.000	0.000	0.000
314	A	1144	HOH	0	-0.018	-0.004	24.472	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	1145	HOH	0	-0.015	-0.025	20.578	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	1147	HOH	0	-0.013	-0.022	16.118	-0.054	-0.054	0.000	0.000	0.000	0.000
317	A	1149	HOH	0	-0.042	-0.039	39.265	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1154	HOH	0	-0.021	-0.043	23.807	0.015	0.015	0.000	0.000	0.000	0.000
319	A	1157	HOH	0	-0.006	-0.016	21.246	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	1159	HOH	0	-0.009	-0.005	20.993	0.006	0.006	0.000	0.000	0.000	0.000
321	A	1160	HOH	0	-0.027	-0.032	4.107	-0.413	0.061	0.035	-0.278	-0.231	-0.001
322	A	1164	HOH	0	-0.003	-0.001	24.281	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	1165	HOH	0	-0.002	-0.012	18.486	0.010	0.010	0.000	0.000	0.000	0.000
324	A	1166	HOH	0	-0.003	0.000	21.394	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	1167	HOH	0	-0.022	-0.015	11.903	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1178	HOH	0	-0.017	-0.013	23.546	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	1184	HOH	0	0.051	0.031	24.071	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	1188	HOH	0	0.008	-0.008	16.844	0.034	0.034	0.000	0.000	0.000	0.000
329	A	1190	HOH	0	-0.024	-0.027	23.803	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1193	HOH	0	-0.032	-0.032	35.427	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	1203	HOH	0	-0.015	-0.017	41.042	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1204	HOH	0	0.002	-0.009	9.750	0.050	0.050	0.000	0.000	0.000	0.000
333	A	1205	HOH	0	0.003	-0.002	22.976	0.004	0.004	0.000	0.000	0.000	0.000
334	A	1209	HOH	0	-0.021	-0.036	5.502	-0.323	-0.323	0.000	0.000	0.000	0.000
335	A	1213	HOH	0	0.030	0.018	15.644	0.058	0.058	0.000	0.000	0.000	0.000
336	A	1214	HOH	0	0.010	-0.006	18.473	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	1217	HOH	0	0.011	-0.009	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	1229	HOH	0	-0.006	-0.011	8.506	-0.109	-0.109	0.000	0.000	0.000	0.000
339	A	1234	HOH	0	0.011	0.000	15.266	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	1238	HOH	0	0.029	0.010	27.881	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1242	HOH	0	0.009	-0.001	41.695	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1244	HOH	0	0.003	-0.006	25.095	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	1246	HOH	0	-0.008	-0.047	6.760	-0.128	-0.128	0.000	0.000	0.000	0.000
344	A	1257	HOH	0	0.011	-0.001	41.097	0.001	0.001	0.000	0.000	0.000	0.000
345	A	1265	HOH	0	-0.015	-0.016	22.008	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	1275	HOH	0	-0.046	-0.042	23.060	0.017	0.017	0.000	0.000	0.000	0.000
347	A	1298	HOH	0	-0.012	-0.017	17.767	0.035	0.035	0.000	0.000	0.000	0.000
348	A	1331	HOH	0	-0.029	-0.022	17.011	0.008	0.008	0.000	0.000	0.000	0.000
349	A	1339	HOH	0	0.013	0.003	25.636	0.009	0.009	0.000	0.000	0.000	0.000
350	A	1341	HOH	0	-0.007	-0.012	25.191	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	1343	HOH	0	-0.025	-0.020	18.319	0.026	0.026	0.000	0.000	0.000	0.000
352	A	1353	HOH	0	0.040	0.027	40.610	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	1363	HOH	0	0.030	0.025	39.674	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	1364	HOH	0	0.009	0.003	40.804	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	1366	HOH	0	-0.028	-0.020	26.063	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #356(A:1001:UH7 )