FMO DATABASE

FMODB ID: Q86ZY

Calculation Name: 5RH2-A-Xray170

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: 2020-11-02

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:

Apendix: None

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	356
LigandResidueName	UH7
LigandFragmentNumber	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4539047.104398
FMO2-HF: Nuclear repulsion	4412852.120396
FMO2-HF: Total energy	-126194.984002
FMO2-MP2: Total energy	-126548.425621

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.
-76.029	-68.136	70.813	-22.458	-56.252	-0.038

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.
-76.029	-68.136	70.813	-22.458	-56.252	0.038

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 : 0.038 / q_NPA : 0.059

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	0.015	0.007	34.118	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.041	-0.011	30.709	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.009	25.503	0.013	0.013	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.963	22.551	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.875	0.937	17.426	-0.362	-0.362	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.004	20.041	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.025	17.527	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.012	19.506	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.005	20.275	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.000	-0.022	18.100	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.025	19.924	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.934	0.953	22.391	-0.244	-0.244	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.025	16.242	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.844	-0.917	18.221	0.063	0.063	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.024	19.249	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.011	18.445	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.010	12.410	0.074	0.074	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	0.002	15.497	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.013	0.006	13.334	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.018	12.320	0.107	0.107	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.005	-0.022	11.890	-0.176	-0.176	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.023	-0.002	12.046	0.249	0.249	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.042	-0.013	12.243	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.022	11.817	0.019	0.019	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.010	0.026	6.592	-0.427	-0.427	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.012	8.882	0.571	0.571	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.045	-0.010	5.949	-0.686	-0.686	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.059	-0.034	8.214	0.222	0.222	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.009	10.668	0.178	0.178	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.002	13.435	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.018	15.780	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.004	19.187	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.898	21.827	0.338	0.338	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.932	-0.958	24.419	0.231	0.231	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.015	-0.003	18.402	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.008	15.448	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.035	13.898	0.061	0.061	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.002	10.333	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.029	5.499	0.115	0.209	0.000	-0.003	-0.091	0.000
40	A	40	ARG	1	0.865	0.896	6.674	-3.220	-3.220	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.051	-0.026	2.958	-7.404	-5.386	2.588	-1.051	-3.555	-0.007
42	A	42	VAL	0	-0.009	-0.003	5.859	-1.061	-1.021	0.000	-0.002	-0.039	0.000
43	A	43	ILE	0	-0.049	-0.039	8.416	-0.279	-0.279	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.021	6.724	0.112	0.112	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.016	0.015	8.613	-0.522	-0.522	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.038	-0.041	6.491	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.872	-0.950	7.105	-1.107	-1.107	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.834	-0.906	9.029	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	-0.002	2.624	-2.347	-1.393	4.144	-1.048	-4.049	0.009
50	A	50	LEU	0	0.011	0.020	4.545	-0.290	-0.137	0.000	-0.010	-0.142	0.000
51	A	51	ASN	0	-0.069	-0.040	6.642	0.346	0.346	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.053	0.052	5.960	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.028	8.885	0.233	0.233	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.040	-0.034	4.655	-0.362	-0.195	0.001	-0.021	-0.147	0.000
55	A	55	GLU	-1	-0.901	-0.947	11.241	0.789	0.789	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.938	-0.968	14.840	0.259	0.259	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.037	10.476	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.009	13.447	-0.121	-0.121	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.009	14.992	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.868	0.946	17.571	-0.134	-0.134	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.897	0.972	14.415	0.161	0.161	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.040	0.009	18.457	0.051	0.051	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.015	20.038	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.029	0.016	20.869	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.013	17.823	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.013	13.419	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.027	-0.011	16.564	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.018	16.576	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.028	17.843	0.039	0.039	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.058	0.028	18.433	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.001	-0.002	20.033	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.028	0.009	21.096	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.053	-0.012	23.563	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.001	0.001	20.693	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.019	20.934	0.027	0.027	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.944	0.987	22.880	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.010	19.545	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.048	22.752	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	-0.011	22.492	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.006	0.013	17.191	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	0.004	17.086	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.022	0.039	11.643	0.117	0.117	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.022	13.301	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.058	-0.035	11.797	0.095	0.095	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	-0.004	6.385	0.040	0.040	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.017	7.619	0.336	0.336	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.004	-0.003	10.273	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.920	0.970	12.509	-0.727	-0.727	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.021	15.104	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.975	1.001	18.137	-0.225	-0.225	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.010	21.017	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.915	-0.970	23.663	0.054	0.054	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.012	26.174	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.034	0.004	25.776	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.008	21.901	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.011	0.035	25.506	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.885	0.942	24.535	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.011	-0.001	24.009	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	0.012	22.765	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.913	0.949	25.693	-0.215	-0.215	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.041	-0.025	21.656	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.974	0.982	23.025	-0.467	-0.467	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.023	18.243	0.048	0.048	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.016	19.403	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.858	0.939	13.488	-1.493	-1.493	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.027	16.100	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.003	18.880	0.062	0.062	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.013	18.675	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.051	0.015	19.046	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.021	20.350	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.046	17.991	0.097	0.097	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.004	12.067	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.022	15.761	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.005	9.378	0.118	0.118	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.016	12.846	-0.187	-0.187	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.041	8.747	0.152	0.152	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	-0.002	9.393	-0.237	-0.237	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.032	6.450	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.012	10.632	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.030	12.516	0.093	0.093	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.020	14.267	0.132	0.132	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.033	-0.015	13.814	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.030	11.454	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.008	0.000	13.056	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.010	-0.002	13.242	0.127	0.127	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.013	0.012	7.566	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.019	0.023	14.331	0.125	0.125	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.044	-0.008	12.628	0.045	0.045	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.011	14.614	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.037	13.234	0.207	0.207	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.822	13.557	-1.085	-1.085	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.020	0.012	16.214	0.128	0.128	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.046	0.012	14.838	0.157	0.157	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.029	-0.036	13.782	0.177	0.177	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.005	-0.017	10.777	0.323	0.323	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	0.001	8.290	-0.424	-0.424	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.939	0.973	8.622	-0.392	-0.392	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.015	7.169	-0.267	-0.267	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.026	6.145	-0.737	-0.737	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.011	2.498	-0.921	0.468	0.795	-0.558	-1.626	0.004
141	A	141	LEU	0	0.056	0.038	2.398	-8.054	-6.224	2.640	-1.449	-3.022	-0.011
142	A	142	ASN	0	0.028	0.018	2.533	-1.535	1.329	1.713	-1.021	-3.556	0.005
143	A	143	GLY	0	0.056	0.029	3.130	1.970	1.494	0.141	0.846	-0.512	0.000
144	A	144	SER	0	-0.022	-0.029	3.629	1.388	2.168	0.045	-0.227	-0.599	0.001
145	A	145	CYS	0	-0.047	0.029	2.948	-0.752	0.858	2.121	-0.898	-2.833	0.005
146	A	146	GLY	0	0.073	0.020	4.963	-0.567	-0.510	0.000	-0.006	-0.050	0.000
147	A	147	SER	0	-0.080	-0.077	7.476	-0.253	-0.253	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.015	9.082	0.500	0.500	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.014	-0.016	11.772	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.004	-0.016	13.700	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.035	0.009	17.493	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.018	20.888	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.914	-0.941	24.020	0.348	0.348	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.046	0.018	27.577	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.923	-0.967	28.654	0.247	0.247	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.068	-0.035	26.504	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.013	0.005	20.228	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.006	21.622	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.023	-0.002	16.327	0.041	0.041	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	-0.002	15.424	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.036	0.017	6.841	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.043	8.781	-0.306	-0.306	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.007	-0.036	1.679	-12.401	-28.720	30.086	-8.412	-5.355	0.043
164	A	164	HIS	0	-0.041	-0.019	3.124	-1.403	-0.568	0.475	-0.234	-1.077	0.002
165	A	165	MET	0	0.002	-0.015	2.539	-15.284	-8.725	6.733	-4.020	-9.272	-0.003
166	A	166	GLU	-1	-0.854	-0.918	2.139	-21.423	-17.125	8.652	-3.937	-9.013	0.001
167	A	167	LEU	0	-0.023	-0.009	4.070	-0.699	-0.162	0.019	-0.130	-0.426	0.001
168	A	168	PRO	0	0.002	-0.021	6.732	-1.167	-1.167	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.029	8.731	-0.440	-0.440	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.033	0.029	6.382	-0.307	-0.307	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.003	6.345	-0.252	-0.252	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.014	-0.010	2.930	1.202	2.705	0.217	-0.450	-1.270	0.002
173	A	173	ALA	0	0.026	0.010	5.989	-1.599	-1.599	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	-0.001	6.144	1.548	1.548	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.009	7.211	-0.380	-0.380	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.855	9.855	1.372	1.372	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.025	12.206	0.144	0.144	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.993	-0.967	14.476	0.780	0.780	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.001	10.377	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.022	10.051	0.286	0.286	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	-0.004	3.754	-0.554	-0.122	0.034	-0.091	-0.376	0.001
182	A	182	TYR	0	-0.087	-0.028	9.895	-0.592	-0.592	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.008	11.175	0.378	0.378	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.030	12.013	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.014	0.000	7.164	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.007	5.948	-0.287	-0.287	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.688	-0.818	2.630	5.360	2.928	6.850	-1.684	-2.733	0.009
188	A	188	ARG	1	0.877	0.922	2.749	-0.914	-2.929	0.856	3.225	-2.066	-0.008
189	A	189	GLN	0	0.013	0.013	2.345	-6.084	-2.638	2.527	-2.108	-3.866	-0.015
190	A	190	THR	0	-0.038	-0.030	2.897	1.491	0.582	0.141	1.062	-0.295	0.000
191	A	191	ALA	0	0.009	0.003	6.243	0.599	0.599	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.002	4.581	0.119	0.203	0.000	-0.002	-0.082	0.000
193	A	193	ALA	0	0.001	-0.002	9.561	0.147	0.147	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.028	12.670	0.123	0.123	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.017	-0.012	13.918	-0.207	-0.207	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.013	-0.008	17.521	0.037	0.037	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.799	-0.887	16.856	1.029	1.029	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.009	18.984	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.031	20.529	0.042	0.042	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.011	19.068	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.064	23.331	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.011	26.282	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.041	0.027	21.552	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.031	24.716	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.010	26.528	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.016	27.412	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.000	-0.002	25.654	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.009	27.899	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.017	-0.032	31.076	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.018	0.009	29.196	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	0.003	30.758	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.015	32.156	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.021	33.661	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.042	31.705	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.003	0.014	34.673	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.851	-0.921	32.307	0.087	0.087	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.959	0.957	35.102	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.024	-0.005	32.455	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.006	0.007	33.334	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.005	36.747	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.022	0.011	39.211	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.946	41.834	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.011	41.431	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.007	41.964	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.024	-0.019	38.166	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.024	40.913	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.021	35.929	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.007	37.267	0.024	0.024	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.840	-0.888	38.474	0.195	0.195	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.012	31.237	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.005	33.601	0.019	0.019	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	0.003	33.812	0.014	0.014	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.003	33.044	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.007	30.071	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.003	29.457	0.029	0.029	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.896	0.958	29.967	-0.192	-0.192	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	-0.007	28.259	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	0.001	24.386	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.046	0.053	24.553	0.034	0.034	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.901	-0.941	24.013	0.652	0.652	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.002	0.029	26.812	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.011	0.010	30.031	0.021	0.021	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	-0.007	31.748	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.034	33.994	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.908	32.391	0.387	0.387	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	0.003	27.925	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.022	32.070	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.917	35.379	0.275	0.275	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.029	29.616	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.015	30.598	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.022	0.023	33.912	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.010	34.922	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.041	0.024	31.017	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	0.003	35.745	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.024	38.475	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.034	-0.025	36.273	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.067	-0.046	36.830	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.023	39.985	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.003	38.642	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.040	0.020	39.531	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.077	0.029	35.443	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.032	-0.027	37.153	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.830	-0.891	39.351	0.156	0.156	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	0.003	34.037	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.032	34.673	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.028	0.032	35.637	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	0.003	35.805	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.004	29.235	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.914	32.845	-0.175	-0.175	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.903	-0.943	35.054	0.137	0.137	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.034	-0.009	31.331	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.025	28.530	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.061	-0.031	31.756	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.044	-0.014	34.855	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.022	31.199	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.004	28.589	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.070	-0.045	32.292	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.010	0.006	32.121	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.866	0.947	32.800	-0.088	-0.088	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.015	-0.017	28.768	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.014	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.015	27.458	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.021	0.002	26.582	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.032	-0.039	23.035	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.017	24.911	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.060	-0.017	20.473	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.018	24.957	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.786	-0.816	20.717	0.293	0.293	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.752	-0.842	19.588	0.601	0.601	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.840	-0.916	15.091	0.743	0.743	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	0.005	19.745	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	0.022	22.438	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.058	-0.004	24.800	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.025	26.693	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.753	-0.844	22.516	0.489	0.489	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.001	25.930	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.024	0.010	28.500	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.898	0.956	24.457	-0.412	-0.412	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.017	-0.018	24.826	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.037	28.857	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.058	-0.012	32.172	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	0.009	31.582	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.076	-0.040	30.102	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.950	-0.968	29.596	0.238	0.238	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	-0.017	-0.058	19.333	0.009	0.009	0.000	0.000	0.000	0.000
306	A	1107	HOH	0	-0.010	-0.032	12.266	0.071	0.071	0.000	0.000	0.000	0.000
307	A	1108	HOH	0	-0.034	-0.045	27.995	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	1116	HOH	0	-0.018	-0.009	22.958	0.016	0.016	0.000	0.000	0.000	0.000
309	A	1122	HOH	0	-0.021	-0.032	10.232	0.274	0.274	0.000	0.000	0.000	0.000
310	A	1125	HOH	0	-0.034	-0.035	43.377	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1127	HOH	0	0.009	0.019	21.916	0.021	0.021	0.000	0.000	0.000	0.000
312	A	1134	HOH	0	-0.026	-0.023	21.014	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	1140	HOH	0	-0.013	-0.014	12.892	0.054	0.054	0.000	0.000	0.000	0.000
314	A	1144	HOH	0	-0.022	-0.002	24.100	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1145	HOH	0	-0.025	-0.042	20.473	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	1147	HOH	0	-0.030	-0.041	16.074	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	1149	HOH	0	-0.037	-0.028	39.121	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1154	HOH	0	-0.017	-0.041	23.879	0.011	0.011	0.000	0.000	0.000	0.000
319	A	1157	HOH	0	-0.008	-0.011	21.154	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	1159	HOH	0	-0.038	-0.029	22.266	0.012	0.012	0.000	0.000	0.000	0.000
321	A	1160	HOH	0	-0.022	-0.032	4.145	-0.341	0.053	0.035	-0.229	-0.200	-0.001
322	A	1164	HOH	0	-0.027	-0.020	24.547	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	1165	HOH	0	-0.001	-0.009	18.777	0.015	0.015	0.000	0.000	0.000	0.000
324	A	1166	HOH	0	-0.004	-0.004	21.387	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	1167	HOH	0	-0.021	-0.021	12.028	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	1178	HOH	0	-0.002	-0.005	23.598	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	1184	HOH	0	0.058	0.042	24.521	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	1188	HOH	0	0.015	0.013	16.844	0.034	0.034	0.000	0.000	0.000	0.000
329	A	1190	HOH	0	-0.032	-0.028	23.553	0.011	0.011	0.000	0.000	0.000	0.000
330	A	1193	HOH	0	-0.032	-0.023	35.335	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	1203	HOH	0	-0.029	-0.032	40.978	0.001	0.001	0.000	0.000	0.000	0.000
332	A	1204	HOH	0	0.014	0.010	9.811	0.056	0.056	0.000	0.000	0.000	0.000
333	A	1205	HOH	0	0.029	0.017	23.518	0.007	0.007	0.000	0.000	0.000	0.000
334	A	1209	HOH	0	-0.010	-0.009	5.852	-0.314	-0.314	0.000	0.000	0.000	0.000
335	A	1213	HOH	0	0.040	0.024	15.049	0.036	0.036	0.000	0.000	0.000	0.000
336	A	1214	HOH	0	-0.006	-0.003	18.213	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	1217	HOH	0	-0.007	-0.003	28.069	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1229	HOH	0	0.033	0.023	8.970	0.014	0.014	0.000	0.000	0.000	0.000
339	A	1234	HOH	0	0.033	0.020	15.696	0.028	0.028	0.000	0.000	0.000	0.000
340	A	1238	HOH	0	0.030	0.020	27.176	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	1242	HOH	0	0.004	-0.012	41.838	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1244	HOH	0	-0.006	-0.018	25.183	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	1246	HOH	0	-0.013	-0.022	7.182	-0.075	-0.075	0.000	0.000	0.000	0.000
344	A	1257	HOH	0	0.015	0.003	40.962	0.001	0.001	0.000	0.000	0.000	0.000
345	A	1265	HOH	0	0.005	0.004	21.974	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	1275	HOH	0	-0.002	-0.004	22.642	0.005	0.005	0.000	0.000	0.000	0.000
347	A	1298	HOH	0	-0.018	-0.016	18.340	0.026	0.026	0.000	0.000	0.000	0.000
348	A	1331	HOH	0	0.024	0.007	17.811	0.005	0.005	0.000	0.000	0.000	0.000
349	A	1339	HOH	0	0.010	0.003	26.193	0.008	0.008	0.000	0.000	0.000	0.000
350	A	1341	HOH	0	-0.031	-0.036	24.704	-0.015	-0.015	0.000	0.000	0.000	0.000
351	A	1343	HOH	0	-0.027	-0.022	18.272	0.018	0.018	0.000	0.000	0.000	0.000
352	A	1353	HOH	0	0.047	0.038	41.022	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	1363	HOH	0	0.000	0.000	39.626	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	1364	HOH	0	0.023	0.016	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	1366	HOH	0	-0.027	-0.020	26.302	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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