FMO DATABASE

FMODB ID: R1268

Calculation Name: 5RH3-A-Xray170

Preferred Name:

Target Type:

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

ligand 3-letter code: UHA

PDB ID: 5RH3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4537685.785405
FMO2-HF: Nuclear repulsion	4411451.676216
FMO2-HF: Total energy	-126234.109189
FMO2-MP2: Total energy	-126587.73578

3D Structure

Snapshot

Ligand structure

UHA

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.
-77.590	-64.874	69.905	-23.722	-58.899	-0.027

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

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

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.
-77.59	-64.874	69.905	-23.722	-58.899	0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.046

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	0.009	0.009	33.988	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.051	-0.020	30.693	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.010	25.519	0.012	0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.956	0.968	22.557	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.956	17.408	-0.342	-0.342	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	-0.004	19.856	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.030	17.592	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.011	19.537	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	-0.001	20.219	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.019	18.041	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.025	19.909	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.915	0.944	22.330	-0.248	-0.248	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.028	16.226	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.839	-0.919	18.154	0.059	0.059	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.080	-0.029	19.183	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.014	18.509	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.001	12.510	0.066	0.066	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.005	15.566	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.008	13.259	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.027	-0.021	11.958	0.102	0.102	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.016	11.553	-0.272	-0.272	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.023	0.010	11.966	0.246	0.246	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.035	-0.008	11.770	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.018	10.280	0.094	0.094	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	0.015	6.625	-0.410	-0.410	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.013	8.613	0.424	0.424	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.024	5.629	-0.674	-0.674	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.067	-0.036	8.225	0.258	0.258	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.008	10.661	0.157	0.157	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.003	13.385	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.019	15.825	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	0.008	19.164	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.791	-0.891	21.829	0.322	0.322	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.937	-0.962	24.210	0.216	0.216	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	0.003	18.368	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.004	15.283	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.030	13.856	0.062	0.062	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.007	10.068	-0.132	-0.132	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.026	5.457	0.120	0.221	0.000	-0.003	-0.098	0.000
40	A	40	ARG	1	0.841	0.888	6.614	-3.304	-3.304	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.020	-0.020	2.657	-8.231	-6.371	4.293	-1.545	-4.608	-0.009
42	A	42	VAL	0	-0.009	-0.006	5.907	-1.074	-1.030	0.000	-0.002	-0.042	0.000
43	A	43	ILE	0	-0.051	-0.036	8.201	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.087	-0.018	6.820	0.162	0.162	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.029	0.021	7.592	-0.536	-0.536	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.006	-0.023	5.299	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.897	-0.965	6.335	-1.188	-1.188	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.839	-0.913	8.802	-0.126	-0.126	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	0.001	2.624	-2.421	-1.338	4.029	-1.047	-4.065	0.009
50	A	50	LEU	0	0.014	0.019	4.699	-0.162	-0.015	0.000	-0.005	-0.142	0.000
51	A	51	ASN	0	-0.080	-0.045	6.731	0.356	0.356	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.042	0.051	5.917	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.021	9.062	0.242	0.242	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.040	4.711	-0.398	-0.235	0.001	-0.020	-0.145	0.000
55	A	55	GLU	-1	-0.862	-0.903	11.254	0.554	0.554	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.896	-0.950	14.861	0.256	0.256	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.037	10.571	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.019	-0.011	13.480	-0.118	-0.118	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.023	14.996	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.843	0.930	17.514	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.896	0.970	13.944	0.169	0.169	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.004	18.377	0.050	0.050	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.019	0.007	19.830	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.063	0.049	20.603	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.021	17.654	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.010	13.250	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	0.004	16.352	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.016	16.243	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.018	0.020	17.578	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.026	18.294	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.004	19.763	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.003	-0.016	20.922	-0.076	-0.076	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.042	-0.007	23.452	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.032	-0.009	20.600	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.019	20.651	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.957	1.006	22.621	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.047	0.028	19.411	0.038	0.038	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.028	-0.015	22.568	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.026	-0.011	22.428	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.014	0.007	17.073	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.007	0.008	17.045	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.036	11.656	0.126	0.126	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.029	0.006	13.185	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.017	11.783	0.091	0.091	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.019	-0.018	6.319	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.023	7.559	0.329	0.329	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.004	-0.007	10.201	-0.138	-0.138	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.952	12.487	-0.715	-0.715	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.018	14.898	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.979	1.003	18.104	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.015	20.807	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.909	-0.964	23.501	0.047	0.047	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.011	26.027	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	-0.002	25.574	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.031	-0.024	21.920	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.003	25.583	0.020	0.020	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.887	0.942	24.461	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.010	24.014	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.030	0.005	22.681	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.942	0.967	25.651	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.033	-0.024	21.684	0.034	0.034	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.972	0.982	23.004	-0.452	-0.452	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.021	18.247	0.047	0.047	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.012	19.425	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.849	0.933	13.505	-1.439	-1.439	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.023	15.982	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.006	18.780	0.070	0.070	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.014	18.637	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.058	0.016	19.004	-0.107	-0.107	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.023	0.004	20.164	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.043	18.049	0.094	0.094	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	-0.004	12.054	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.022	0.020	15.782	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.003	9.360	0.113	0.113	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.006	12.810	-0.172	-0.172	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.012	0.004	8.647	0.148	0.148	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	-0.002	9.364	-0.245	-0.245	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.028	6.286	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.041	-0.023	10.431	0.052	0.052	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.065	0.040	12.265	0.092	0.092	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.076	-0.029	14.035	0.130	0.130	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.032	-0.007	13.749	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.029	11.337	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.014	0.004	13.020	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.004	0.001	13.115	0.125	0.125	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.010	0.009	7.728	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.026	0.025	14.370	0.123	0.123	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.043	-0.010	12.669	0.045	0.045	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.016	14.669	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.033	13.003	0.197	0.197	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.827	13.593	-1.035	-1.035	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.016	0.009	16.283	0.118	0.118	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	0.011	14.980	0.156	0.156	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.022	13.713	0.194	0.194	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.009	-0.007	10.776	0.312	0.312	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	-0.002	8.347	-0.400	-0.400	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.939	0.972	8.672	-0.360	-0.360	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.025	7.178	-0.274	-0.274	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.022	6.130	-0.677	-0.677	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.044	-0.028	2.459	-1.315	0.182	1.203	-0.749	-1.952	0.005
141	A	141	LEU	0	0.061	0.039	2.215	-8.361	-7.796	5.035	-1.869	-3.731	-0.015
142	A	142	ASN	0	0.020	0.005	2.310	-1.815	1.958	3.075	-1.696	-5.152	0.001
143	A	143	GLY	0	0.071	0.033	3.235	1.624	1.321	0.119	0.805	-0.620	0.000
144	A	144	SER	0	-0.019	-0.014	3.536	1.210	2.088	0.060	-0.268	-0.669	0.002
145	A	145	CYS	0	-0.052	0.011	2.707	-1.137	0.972	1.684	-0.849	-2.944	0.006
146	A	146	GLY	0	0.077	0.023	5.063	-0.476	-0.421	0.000	-0.004	-0.051	0.000
147	A	147	SER	0	-0.062	-0.055	7.556	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.003	9.053	0.443	0.443	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	-0.012	11.714	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	-0.024	13.660	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	0.002	17.409	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.016	20.850	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.936	-0.948	23.997	0.328	0.328	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.064	0.022	27.633	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.933	-0.973	28.712	0.243	0.243	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.079	-0.038	26.568	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.017	0.004	20.092	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.008	21.589	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.026	0.002	16.227	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	-0.003	15.383	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.017	6.815	-0.082	-0.082	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.040	8.821	-0.285	-0.285	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.003	-0.026	1.695	-11.226	-25.786	28.083	-8.007	-5.516	0.038
164	A	164	HIS	0	-0.047	-0.021	3.086	-1.367	-0.493	0.552	-0.264	-1.162	0.002
165	A	165	MET	0	0.003	-0.005	2.476	-14.206	-7.595	5.817	-3.504	-8.925	-0.002
166	A	166	GLU	-1	-0.860	-0.928	2.278	-20.799	-15.234	6.883	-3.677	-8.772	0.002
167	A	167	LEU	0	-0.020	-0.008	4.204	-0.715	-0.212	0.018	-0.106	-0.415	0.001
168	A	168	PRO	0	-0.005	-0.021	6.886	-1.100	-1.100	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.028	8.925	-0.397	-0.397	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.032	0.031	6.363	-0.337	-0.337	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.005	6.400	-0.250	-0.250	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.021	-0.011	3.107	1.351	2.670	0.120	-0.389	-1.050	0.000
173	A	173	ALA	0	0.026	0.012	5.886	-1.464	-1.464	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.002	6.045	1.405	1.405	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	0.000	7.132	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.752	-0.877	9.790	1.314	1.314	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.031	12.134	0.144	0.144	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.976	-0.958	14.394	0.757	0.757	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	-0.002	10.318	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.008	9.983	0.318	0.318	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.046	-0.007	3.810	-0.551	-0.141	0.027	-0.086	-0.351	0.001
182	A	182	TYR	0	-0.077	-0.020	9.918	-0.595	-0.595	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.020	11.137	0.355	0.355	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.008	12.119	0.022	0.022	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.002	7.116	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.040	0.033	5.972	-0.274	-0.274	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.682	-0.813	2.623	5.583	3.171	6.671	-1.584	-2.675	0.009
188	A	188	ARG	1	0.885	0.938	2.891	-1.006	-2.552	0.496	2.802	-1.752	-0.007
189	A	189	GLN	0	0.022	0.021	2.481	-7.258	-3.453	1.591	-1.941	-3.455	-0.015
190	A	190	THR	0	-0.035	-0.032	3.037	0.951	0.557	0.091	0.583	-0.279	0.000
191	A	191	ALA	0	-0.005	-0.005	6.383	0.556	0.556	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.003	4.673	0.129	0.206	0.000	-0.002	-0.075	0.000
193	A	193	ALA	0	-0.005	-0.003	9.592	0.170	0.170	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.020	12.735	0.125	0.125	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.000	0.001	13.844	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.006	17.432	0.036	0.036	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.888	16.995	0.987	0.987	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.007	0.000	19.103	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.024	-0.015	20.661	0.043	0.043	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.011	0.002	19.086	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.061	23.365	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.016	26.314	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.035	0.025	21.605	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.025	24.754	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.008	26.601	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	27.424	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.019	25.709	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.004	27.942	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.031	31.128	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.013	29.187	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	0.003	30.788	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.012	32.184	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.025	33.715	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.050	-0.043	31.948	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.005	0.014	34.749	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.839	-0.915	32.312	0.084	0.084	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.949	0.950	35.233	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.023	-0.006	32.499	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.007	-0.004	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.016	36.749	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.006	39.259	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.907	0.943	41.865	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.013	41.425	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.004	41.974	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	-0.021	38.191	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.021	41.059	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.033	35.970	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	-0.015	37.375	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.834	-0.897	38.507	0.187	0.187	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.012	31.256	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.049	0.007	33.533	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.050	-0.002	33.876	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.001	33.184	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.004	30.152	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.013	0.007	29.549	0.026	0.026	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.916	0.966	30.091	-0.176	-0.176	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.051	-0.051	28.413	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.011	24.471	0.042	0.042	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.018	0.025	24.606	0.034	0.034	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.921	-0.957	24.101	0.625	0.625	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.027	26.857	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.005	30.224	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.010	-0.015	31.564	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.022	-0.054	33.954	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.843	-0.914	32.309	0.374	0.374	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.002	0.003	27.836	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.015	-0.010	32.105	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.901	35.409	0.263	0.263	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.037	-0.017	29.639	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	-0.011	30.599	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.022	33.913	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.011	34.883	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.012	31.108	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.029	-0.008	35.811	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.037	-0.025	38.533	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.027	35.595	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.041	-0.035	36.921	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.019	0.029	40.103	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.009	38.641	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.028	0.021	39.528	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.049	0.010	35.433	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.031	-0.023	37.147	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.828	-0.900	39.375	0.150	0.150	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.035	0.004	34.089	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.035	34.718	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.034	0.032	35.720	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.029	0.012	35.857	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.003	29.344	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.919	32.887	-0.166	-0.166	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.898	-0.941	35.084	0.132	0.132	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.005	31.481	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.018	28.508	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.059	-0.029	31.852	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.043	-0.016	34.885	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.020	31.205	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.008	28.856	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.069	-0.042	32.339	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.005	32.074	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.869	0.953	32.937	-0.084	-0.084	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.024	-0.020	28.909	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.010	0.015	28.893	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.012	-0.005	27.504	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.006	0.004	26.612	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.046	-0.045	23.087	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.016	24.927	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.017	20.601	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.009	24.996	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.825	20.754	0.274	0.274	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.752	-0.843	19.589	0.578	0.578	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.812	-0.887	15.137	0.720	0.720	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.010	0.005	19.804	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.005	0.018	22.534	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.005	24.920	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.008	0.004	26.803	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.847	22.601	0.468	0.468	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.002	26.032	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.001	0.001	28.559	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.946	0.979	24.649	-0.395	-0.395	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.010	0.000	24.788	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.062	-0.043	28.921	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.060	-0.011	32.207	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.001	0.011	31.795	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.084	-0.044	30.236	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.939	-0.965	29.616	0.231	0.231	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	-0.010	-0.046	19.359	0.009	0.009	0.000	0.000	0.000	0.000
306	A	1109	HOH	0	-0.050	-0.054	16.646	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	1110	HOH	0	-0.039	-0.026	24.714	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	1115	HOH	0	-0.014	-0.029	21.050	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	1121	HOH	0	-0.018	-0.022	14.885	0.056	0.056	0.000	0.000	0.000	0.000
310	A	1126	HOH	0	-0.025	-0.032	12.876	0.050	0.050	0.000	0.000	0.000	0.000
311	A	1128	HOH	0	-0.033	-0.035	25.588	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	1131	HOH	0	-0.019	-0.027	10.223	0.252	0.252	0.000	0.000	0.000	0.000
313	A	1133	HOH	0	-0.058	-0.050	10.143	-0.109	-0.109	0.000	0.000	0.000	0.000
314	A	1136	HOH	0	0.006	0.010	21.803	0.020	0.020	0.000	0.000	0.000	0.000
315	A	1141	HOH	0	-0.032	-0.029	43.504	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1144	HOH	0	0.022	0.026	32.842	0.006	0.006	0.000	0.000	0.000	0.000
317	A	1149	HOH	0	-0.033	-0.033	39.135	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1150	HOH	0	-0.023	-0.032	20.553	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	1152	HOH	0	-0.012	-0.007	23.605	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	1157	HOH	0	-0.037	-0.032	21.491	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	1158	HOH	0	0.000	-0.013	15.979	-0.054	-0.054	0.000	0.000	0.000	0.000
322	A	1162	HOH	0	-0.021	-0.025	15.341	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	1163	HOH	0	0.000	-0.015	24.414	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	1164	HOH	0	-0.026	-0.020	21.101	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	1165	HOH	0	-0.030	-0.031	18.772	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	1168	HOH	0	0.020	-0.010	24.599	0.005	0.005	0.000	0.000	0.000	0.000
327	A	1169	HOH	0	-0.010	-0.030	23.866	0.010	0.010	0.000	0.000	0.000	0.000
328	A	1177	HOH	0	-0.041	-0.041	18.715	0.011	0.011	0.000	0.000	0.000	0.000
329	A	1180	HOH	0	-0.028	-0.022	22.135	0.011	0.011	0.000	0.000	0.000	0.000
330	A	1185	HOH	0	-0.022	-0.029	4.037	-0.459	0.033	0.057	-0.295	-0.253	-0.001
331	A	1196	HOH	0	0.032	0.012	8.862	0.024	0.024	0.000	0.000	0.000	0.000
332	A	1197	HOH	0	0.006	0.010	16.820	0.028	0.028	0.000	0.000	0.000	0.000
333	A	1201	HOH	0	0.008	0.012	37.735	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	1207	HOH	0	0.027	0.021	18.125	0.011	0.011	0.000	0.000	0.000	0.000
335	A	1213	HOH	0	-0.025	-0.016	24.589	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	1218	HOH	0	-0.023	-0.019	41.070	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1219	HOH	0	-0.011	-0.016	6.994	-0.133	-0.133	0.000	0.000	0.000	0.000
338	A	1223	HOH	0	-0.008	-0.010	12.181	0.010	0.010	0.000	0.000	0.000	0.000
339	A	1231	HOH	0	0.008	0.007	9.844	0.051	0.051	0.000	0.000	0.000	0.000
340	A	1233	HOH	0	0.010	-0.004	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1247	HOH	0	-0.028	-0.032	23.344	0.003	0.003	0.000	0.000	0.000	0.000
342	A	1261	HOH	0	0.030	0.019	41.707	0.001	0.001	0.000	0.000	0.000	0.000
343	A	1262	HOH	0	0.002	0.006	26.588	0.008	0.008	0.000	0.000	0.000	0.000
344	A	1264	HOH	0	0.005	0.002	24.122	0.010	0.010	0.000	0.000	0.000	0.000
345	A	1269	HOH	0	0.045	0.027	41.061	0.004	0.004	0.000	0.000	0.000	0.000
346	A	1275	HOH	0	0.012	0.008	22.095	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	1301	HOH	0	-0.001	-0.002	22.642	0.002	0.002	0.000	0.000	0.000	0.000
348	A	1333	HOH	0	0.009	0.002	18.053	0.022	0.022	0.000	0.000	0.000	0.000
349	A	1351	HOH	0	-0.030	-0.024	18.384	-0.033	-0.033	0.000	0.000	0.000	0.000
350	A	1352	HOH	0	-0.028	-0.023	24.626	-0.015	-0.015	0.000	0.000	0.000	0.000
351	A	1358	HOH	0	0.014	0.010	25.600	0.006	0.006	0.000	0.000	0.000	0.000
352	A	1375	HOH	0	0.015	0.004	41.049	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	1377	HOH	0	0.000	0.000	32.160	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	1385	HOH	0	0.005	0.004	39.856	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	1387	HOH	0	-0.025	-0.017	41.035	0.002	0.002	0.000	0.000	0.000	0.000

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