FMO DATABASE

FMODB ID: R1GR8

Calculation Name: 5RH3-A-Xray89

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: 2020-07-06

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	-4541631.523781
FMO2-HF: Nuclear repulsion	4415396.336932
FMO2-HF: Total energy	-126235.186849
FMO2-MP2: Total energy	-126588.956291

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.
-88.901	-67.344	59.262	-21.741	-59.082	-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.
-88.901	-67.344	59.262	-21.741	-59.082	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 : 0.027 / q_NPA : 0.032

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	0.002	0.005	34.100	-0.007	-0.007	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.021	30.773	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.008	25.397	0.014	0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.965	23.138	-0.142	-0.142	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.846	0.924	17.272	-0.466	-0.466	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.005	19.925	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.021	17.641	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.010	19.577	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.003	20.234	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.031	18.090	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.031	19.827	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.920	22.208	-0.391	-0.391	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.025	16.147	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.840	-0.906	17.956	0.341	0.341	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.024	18.994	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.014	18.338	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.000	12.308	0.066	0.066	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.008	15.202	-0.108	-0.108	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.009	13.601	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.021	12.071	0.033	0.033	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.042	0.024	11.856	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	0.003	12.105	0.197	0.197	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	0.003	12.180	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.013	10.908	0.111	0.111	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	0.001	6.777	-0.413	-0.413	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	-0.017	9.092	0.380	0.380	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.021	5.861	-0.504	-0.504	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.040	7.805	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.011	10.429	0.203	0.203	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.007	13.205	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.015	15.615	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.010	18.851	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.770	-0.869	21.682	0.456	0.456	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.919	24.142	0.329	0.329	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.013	18.052	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.006	15.400	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.025	13.597	0.047	0.047	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.002	10.119	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.028	5.126	-0.033	0.085	0.000	-0.006	-0.112	0.000
40	A	40	ARG	1	0.855	0.896	6.552	-3.143	-3.143	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.013	2.957	-7.207	-5.582	3.646	-1.225	-4.046	-0.009
42	A	42	VAL	0	0.003	0.003	5.796	-1.115	-1.072	0.000	-0.002	-0.042	0.000
43	A	43	ILE	0	-0.037	-0.027	8.178	-0.311	-0.311	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.021	7.121	0.121	0.121	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.012	-0.012	8.138	-0.465	-0.465	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.051	-0.067	5.387	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.848	-0.923	6.422	-1.446	-1.446	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.816	-0.877	8.895	-0.277	-0.277	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.005	2.856	-2.707	-0.934	3.084	-0.963	-3.894	0.011
50	A	50	LEU	0	0.002	0.016	5.110	-0.110	-0.001	0.000	-0.002	-0.107	0.000
51	A	51	ASN	0	-0.085	-0.060	7.200	0.185	0.185	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.045	6.054	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.010	9.264	0.267	0.267	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.035	4.764	-0.344	-0.185	0.000	-0.015	-0.144	0.000
55	A	55	GLU	-1	-0.804	-0.874	11.275	0.674	0.674	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.872	-0.934	14.857	0.184	0.184	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.041	10.864	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.003	13.400	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.022	14.934	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.938	17.505	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.854	0.953	13.403	0.085	0.085	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.013	0.001	18.291	0.046	0.046	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.004	-0.012	19.802	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.076	0.054	20.592	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.020	17.905	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.011	13.162	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.002	16.588	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.006	16.535	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.012	0.023	17.920	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.038	0.019	18.339	0.025	0.025	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.005	19.572	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	-0.018	21.092	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.005	23.698	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	-0.012	20.713	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.014	20.681	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.917	0.970	22.747	-0.091	-0.091	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.010	19.333	0.038	0.038	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.031	-0.023	22.575	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.008	22.207	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	0.005	16.819	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.009	0.011	16.822	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.025	11.410	0.159	0.159	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.014	-0.006	12.970	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.023	11.692	0.110	0.110	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.044	-0.016	6.134	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.017	7.318	0.415	0.415	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.008	9.941	-0.206	-0.206	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.863	0.933	12.242	-0.823	-0.823	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.018	14.928	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.855	0.929	17.843	-0.331	-0.331	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.012	20.849	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.940	23.449	0.143	0.143	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.018	26.058	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.006	25.611	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.015	21.754	-0.081	-0.081	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.007	25.304	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.880	0.943	23.962	-0.200	-0.200	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.011	23.802	0.046	0.046	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	0.000	22.632	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.877	0.909	25.600	-0.304	-0.304	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.043	-0.044	21.267	0.047	0.047	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.969	0.981	23.088	-0.553	-0.553	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.020	0.022	18.209	0.070	0.070	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.013	19.149	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.902	13.209	-1.509	-1.509	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.039	-0.019	16.277	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.034	0.006	18.604	0.075	0.075	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	0.017	18.966	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.006	19.206	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.013	0.007	20.545	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.036	18.112	0.101	0.101	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.001	12.248	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.026	15.821	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.007	9.399	0.132	0.132	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.006	12.850	-0.198	-0.198	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.015	0.011	8.587	0.231	0.231	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.017	9.175	-0.407	-0.407	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.022	6.263	0.286	0.286	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.027	-0.015	10.610	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.058	0.031	12.082	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.024	13.710	0.057	0.057	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.014	13.466	0.023	0.023	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.021	11.479	-0.133	-0.133	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.012	0.002	12.989	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.005	0.000	13.119	0.173	0.173	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.018	0.018	7.648	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.000	-0.003	14.411	0.180	0.180	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.055	-0.013	12.773	0.040	0.040	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.007	14.735	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.032	13.206	0.180	0.180	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.740	0.828	13.718	-1.037	-1.037	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.020	0.009	16.351	0.121	0.121	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.001	14.996	0.161	0.161	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.008	13.731	0.168	0.168	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.024	0.010	10.803	0.320	0.320	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	-0.004	8.527	-0.380	-0.380	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.854	0.934	8.749	-0.473	-0.473	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.021	7.250	-0.233	-0.233	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.024	6.210	-0.767	-0.767	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.054	-0.030	2.665	-1.433	0.252	0.770	-0.728	-1.727	0.006
141	A	141	LEU	0	0.069	0.045	2.275	-8.168	-7.051	3.897	-1.683	-3.331	-0.013
142	A	142	ASN	0	0.035	0.014	2.610	-2.181	1.874	1.112	-1.347	-3.820	0.005
143	A	143	GLY	0	0.054	0.030	3.690	0.665	1.016	0.044	0.129	-0.524	0.001
144	A	144	SER	0	-0.025	-0.019	3.294	0.829	1.860	0.117	-0.362	-0.787	0.003
145	A	145	CYS	0	-0.048	-0.004	2.852	-0.547	0.847	2.165	-0.875	-2.684	0.005
146	A	146	GLY	0	0.069	0.021	4.710	-0.854	-0.788	0.000	-0.012	-0.054	0.000
147	A	147	SER	0	-0.048	-0.023	7.363	-0.482	-0.482	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.009	9.086	0.461	0.461	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.009	-0.016	11.771	-0.130	-0.130	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.017	-0.029	13.777	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.016	-0.002	17.546	-0.089	-0.089	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.020	20.983	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.940	24.088	0.409	0.409	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.072	0.027	27.741	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.866	-0.919	28.692	0.338	0.338	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.026	-0.012	25.649	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.003	20.224	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.032	-0.013	21.776	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.010	16.387	0.055	0.055	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.009	15.759	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.017	0.022	7.180	-0.191	-0.191	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.040	8.578	-0.267	-0.267	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.010	-0.021	1.880	-14.476	-19.472	13.804	-4.297	-4.512	0.041
164	A	164	HIS	0	-0.029	-0.025	2.830	-1.309	-0.745	1.393	-0.384	-1.574	0.003
165	A	165	MET	0	0.002	-0.001	2.435	-13.940	-9.312	10.632	-4.253	-11.007	0.001
166	A	166	GLU	-1	-0.828	-0.898	2.095	-26.106	-21.639	9.919	-4.195	-10.192	-0.013
167	A	167	LEU	0	-0.013	-0.004	4.040	-1.751	-1.239	0.007	-0.112	-0.407	0.001
168	A	168	PRO	0	-0.006	-0.022	6.542	-1.135	-1.135	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.023	8.517	-0.329	-0.329	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.025	6.323	-0.246	-0.246	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.003	6.515	-0.157	-0.157	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.038	3.012	1.667	2.799	0.073	-0.312	-0.894	0.000
173	A	173	ALA	0	0.025	0.009	6.491	-1.527	-1.527	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.052	0.009	6.508	1.925	1.925	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.006	6.964	-0.472	-0.472	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.849	9.558	1.502	1.502	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	-0.019	11.860	0.175	0.175	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.831	-0.853	14.102	0.797	0.797	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.014	10.060	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.023	9.795	0.206	0.206	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	0.003	3.620	-0.676	-0.177	0.061	-0.110	-0.450	0.001
182	A	182	TYR	0	-0.075	-0.009	9.789	-0.654	-0.654	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.067	0.022	11.070	0.336	0.336	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.016	11.872	0.036	0.036	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.003	6.669	-0.116	-0.116	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.074	0.035	5.834	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.790	2.583	4.219	2.692	5.559	-1.334	-2.698	0.007
188	A	188	ARG	1	0.889	0.950	2.647	-0.556	-1.461	0.965	1.819	-1.878	-0.007
189	A	189	GLN	0	0.018	0.018	2.374	-7.509	-4.179	1.907	-1.671	-3.565	-0.014
190	A	190	THR	0	-0.022	-0.024	3.103	1.258	0.924	0.055	0.535	-0.257	0.000
191	A	191	ALA	0	-0.014	-0.008	5.742	0.344	0.344	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.020	0.015	4.268	0.494	0.599	0.000	-0.005	-0.100	0.000
193	A	193	ALA	0	-0.002	-0.001	9.115	0.165	0.165	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.017	12.290	0.138	0.138	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.006	13.507	-0.205	-0.205	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.008	17.067	0.030	0.030	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.891	16.818	0.916	0.916	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.011	-0.010	19.187	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.012	20.749	0.053	0.053	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.009	19.132	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.036	23.448	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.010	26.366	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.027	0.019	21.650	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.024	24.825	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.005	26.695	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.016	27.491	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.018	-0.019	25.822	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.004	28.033	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.029	31.225	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.016	29.276	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.006	30.773	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.025	-0.010	32.280	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.057	-0.026	33.684	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.036	31.999	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.004	0.015	34.839	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.868	-0.934	32.450	0.106	0.106	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.977	0.966	35.336	-0.116	-0.116	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.014	32.551	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.003	33.560	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.011	36.861	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.002	39.318	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.947	41.974	-0.086	-0.086	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.008	41.669	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.003	42.089	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.040	38.229	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.018	41.139	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.063	0.031	36.069	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	0.000	37.459	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.866	38.594	0.174	0.174	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.015	31.471	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	-0.006	33.627	0.016	0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.005	33.965	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.001	33.280	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.002	30.259	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.007	0.002	29.645	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.907	0.968	30.185	-0.150	-0.150	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.063	-0.061	28.598	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.008	24.583	0.031	0.031	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.021	24.702	0.036	0.036	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.829	-0.878	24.255	0.627	0.627	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.002	26.936	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.007	30.296	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	0.000	31.742	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.026	-0.014	34.075	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.924	32.610	0.382	0.382	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	-0.007	27.583	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.019	32.167	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.903	35.477	0.274	0.274	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.044	-0.016	29.956	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.008	30.696	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.026	0.028	33.980	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.013	35.047	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.011	31.156	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.029	-0.015	35.883	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.040	-0.024	38.609	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.052	-0.024	36.025	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.039	37.050	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.024	40.185	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.003	38.723	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.042	0.046	39.612	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.012	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.009	37.235	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.805	-0.889	39.463	0.157	0.157	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	0.003	34.178	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.041	34.813	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.028	35.820	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.008	-0.003	36.007	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	-0.004	29.426	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.845	0.916	32.996	-0.161	-0.161	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.821	-0.900	35.195	0.125	0.125	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.002	0.007	31.527	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.009	28.514	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.025	31.966	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.093	-0.050	34.972	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.015	0.023	31.327	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.009	-0.013	28.182	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.048	-0.024	32.461	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.013	32.201	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.946	33.061	-0.086	-0.086	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.005	28.784	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	0.004	29.010	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.023	-0.007	27.643	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.009	0.009	26.716	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.027	23.049	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	-0.005	25.049	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.018	20.539	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.011	25.116	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.811	21.020	0.308	0.308	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.759	-0.838	19.642	0.595	0.595	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.773	-0.855	15.195	0.858	0.858	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.008	0.003	19.889	0.020	0.020	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.018	0.014	22.563	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.004	24.985	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.005	26.644	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.724	-0.811	22.766	0.568	0.568	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.008	26.088	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.029	0.016	28.626	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.901	0.972	23.881	-0.508	-0.508	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.013	-0.008	24.661	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.041	28.978	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.072	-0.047	32.271	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.002	31.840	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.084	-0.046	30.098	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.944	-0.961	29.647	0.329	0.329	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	0.003	-0.031	19.331	0.023	0.023	0.000	0.000	0.000	0.000
306	A	1109	HOH	0	-0.034	-0.036	16.461	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	1110	HOH	0	-0.048	-0.038	24.495	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	1115	HOH	0	0.014	-0.002	21.250	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	1121	HOH	0	-0.015	-0.021	15.183	0.019	0.019	0.000	0.000	0.000	0.000
310	A	1126	HOH	0	-0.012	-0.017	13.036	0.044	0.044	0.000	0.000	0.000	0.000
311	A	1128	HOH	0	-0.045	-0.039	25.593	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	1131	HOH	0	-0.023	-0.032	10.173	0.296	0.296	0.000	0.000	0.000	0.000
313	A	1133	HOH	0	-0.038	-0.030	10.182	-0.081	-0.081	0.000	0.000	0.000	0.000
314	A	1136	HOH	0	-0.007	-0.001	21.467	0.021	0.021	0.000	0.000	0.000	0.000
315	A	1141	HOH	0	-0.037	-0.029	43.549	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1144	HOH	0	-0.016	0.000	32.820	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1149	HOH	0	-0.037	-0.035	39.490	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1150	HOH	0	-0.022	-0.030	20.779	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	1152	HOH	0	-0.008	-0.017	23.585	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	1157	HOH	0	-0.032	-0.025	21.526	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	1158	HOH	0	-0.011	-0.026	15.855	-0.060	-0.060	0.000	0.000	0.000	0.000
322	A	1162	HOH	0	-0.014	-0.021	14.645	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	1163	HOH	0	0.000	-0.010	24.353	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	1164	HOH	0	-0.015	-0.011	21.315	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	1165	HOH	0	-0.023	-0.025	18.783	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	1168	HOH	0	0.020	-0.003	24.722	0.008	0.008	0.000	0.000	0.000	0.000
327	A	1169	HOH	0	-0.017	-0.039	23.898	0.015	0.015	0.000	0.000	0.000	0.000
328	A	1177	HOH	0	-0.040	-0.046	18.360	0.007	0.007	0.000	0.000	0.000	0.000
329	A	1180	HOH	0	-0.002	0.001	21.031	0.007	0.007	0.000	0.000	0.000	0.000
330	A	1185	HOH	0	-0.027	-0.035	4.025	-0.540	0.016	0.052	-0.331	-0.276	-0.002
331	A	1196	HOH	0	0.004	0.003	8.933	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	1197	HOH	0	-0.028	-0.031	16.460	0.043	0.043	0.000	0.000	0.000	0.000
333	A	1201	HOH	0	0.003	-0.007	38.306	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	1207	HOH	0	-0.033	-0.033	17.815	0.017	0.017	0.000	0.000	0.000	0.000
335	A	1213	HOH	0	-0.023	-0.019	23.900	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	1218	HOH	0	-0.015	-0.017	41.232	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1219	HOH	0	-0.005	-0.036	6.747	-0.174	-0.174	0.000	0.000	0.000	0.000
338	A	1223	HOH	0	-0.032	-0.031	12.869	0.079	0.079	0.000	0.000	0.000	0.000
339	A	1231	HOH	0	-0.003	-0.011	9.872	0.076	0.076	0.000	0.000	0.000	0.000
340	A	1233	HOH	0	0.012	0.002	40.758	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	1247	HOH	0	-0.008	-0.013	23.072	0.009	0.009	0.000	0.000	0.000	0.000
342	A	1261	HOH	0	0.000	-0.011	41.570	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	1262	HOH	0	0.000	-0.001	26.084	0.011	0.011	0.000	0.000	0.000	0.000
344	A	1264	HOH	0	-0.001	-0.007	24.347	0.011	0.011	0.000	0.000	0.000	0.000
345	A	1269	HOH	0	0.027	0.007	41.090	0.003	0.003	0.000	0.000	0.000	0.000
346	A	1275	HOH	0	-0.011	-0.014	22.170	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	1301	HOH	0	-0.029	-0.035	23.416	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	1333	HOH	0	0.017	0.004	17.611	0.030	0.030	0.000	0.000	0.000	0.000
349	A	1351	HOH	0	-0.036	-0.036	18.212	-0.035	-0.035	0.000	0.000	0.000	0.000
350	A	1352	HOH	0	-0.019	-0.008	24.988	-0.021	-0.021	0.000	0.000	0.000	0.000
351	A	1358	HOH	0	0.017	0.015	25.682	0.009	0.009	0.000	0.000	0.000	0.000
352	A	1375	HOH	0	-0.007	-0.009	40.182	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	1377	HOH	0	0.016	0.009	30.911	0.001	0.001	0.000	0.000	0.000	0.000
354	A	1385	HOH	0	-0.003	0.006	40.074	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	1387	HOH	0	-0.016	-0.012	40.900	0.001	0.001	0.000	0.000	0.000	0.000

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