FMO DATABASE

FMODB ID: R1RM8

Calculation Name: 7NT3-A-Xray89

Preferred Name:

Target Type:

Ligand Name: ~{n}-[(1~{s})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{n}-propyl-prop-2-enamide

ligand 3-letter code: UQZ

PDB ID: 7NT3

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	351
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4469063.056481
FMO2-HF: Nuclear repulsion	4343953.485596
FMO2-HF: Total energy	-125109.570885
FMO2-MP2: Total energy	-125461.451876

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

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.
-5.733	-1.983	0.1	-2.066	-1.785	0.002

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.007

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].
3	A	3	PHE	0	-0.001	-0.010	3.848	-3.305	-0.946	-0.015	-1.377	-0.967	0.007
4	A	4	ARG	1	0.933	0.956	6.809	1.217	1.217	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.955	10.219	0.314	0.314	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	0.003	7.895	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.018	13.131	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.009	15.330	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	15.939	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.003	18.427	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.026	21.881	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.905	0.950	21.262	0.300	0.300	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.030	24.922	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.788	-0.859	23.786	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.017	27.889	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.021	-0.012	30.264	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.025	29.941	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.005	32.822	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	-0.003	36.495	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.009	38.908	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.001	-0.021	41.552	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.074	-0.036	44.647	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.016	47.655	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.020	48.416	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.004	0.017	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	0.002	40.249	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.009	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.044	-0.036	34.265	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.004	36.305	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.015	30.864	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.021	34.673	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.007	31.753	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.896	35.835	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.847	-0.911	38.483	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.035	-0.008	40.162	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.022	-0.021	38.469	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.028	0.015	36.439	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.042	0.018	37.294	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.021	37.360	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.826	0.899	39.970	0.077	0.077	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.048	-0.041	39.562	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.049	0.023	42.607	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.023	44.406	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.057	-0.026	47.090	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.028	0.001	47.895	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.009	48.370	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.885	-0.933	49.909	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.851	-0.911	51.906	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.068	-0.023	44.644	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.008	48.468	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.031	-0.044	50.684	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.047	48.408	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	0.000	51.504	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.022	-0.015	45.878	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.873	-0.936	50.767	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.924	52.927	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.016	-0.033	51.367	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.075	-0.049	49.027	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	-0.002	52.323	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.823	0.923	55.789	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.953	50.902	0.059	0.059	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.008	54.205	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.035	-0.005	51.031	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.040	0.007	50.548	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.003	51.865	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.034	0.022	46.449	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.004	46.450	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.056	0.029	40.967	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.043	-0.011	41.154	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.049	0.033	37.792	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.011	37.012	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.026	37.687	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.003	40.353	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.004	0.000	42.260	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.005	40.075	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.842	0.904	44.660	0.062	0.062	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.036	0.024	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.112	-0.073	47.995	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.009	0.002	49.362	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.012	0.014	47.499	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.030	0.005	46.571	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.035	0.011	45.521	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.015	40.584	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.003	0.013	41.293	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.013	40.656	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.003	37.624	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.019	41.022	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.882	0.934	41.174	0.083	0.083	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.004	42.702	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.887	0.938	43.256	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	-0.011	42.029	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.857	-0.920	45.282	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.029	-0.003	41.773	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	0.001	40.147	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.023	-0.020	33.892	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	-0.005	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.884	0.954	31.210	0.142	0.142	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.008	0.005	31.218	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.003	27.814	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.880	0.926	27.253	0.168	0.168	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.081	-0.064	28.302	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.958	0.979	28.314	0.169	0.169	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.026	0.017	30.175	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.048	-0.026	27.510	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.811	0.899	30.720	0.111	0.111	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.001	0.008	25.642	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.024	0.006	27.554	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.028	0.011	27.075	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.015	-0.002	24.001	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.019	0.021	22.191	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.006	-0.027	18.155	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.040	-0.019	21.214	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.030	19.045	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.014	21.274	0.028	0.028	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.006	23.551	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.043	25.543	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	-0.001	27.914	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.018	30.052	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.007	34.208	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.019	34.810	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.024	-0.003	31.832	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.007	-0.032	27.406	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.061	-0.025	27.978	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	0.008	23.825	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.008	19.254	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	-0.003	19.284	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	0.011	16.523	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.031	-0.010	19.147	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.029	21.244	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.003	0.032	22.868	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.694	0.815	23.226	0.161	0.161	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.058	0.017	26.738	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.005	29.793	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.018	31.058	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	0.000	30.843	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	0.000	26.486	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.894	0.935	25.172	0.158	0.158	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.020	25.187	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.027	26.162	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.065	-0.038	27.988	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.086	0.048	31.135	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.028	0.007	34.182	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.050	0.017	36.705	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.010	0.003	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.017	0.002	33.152	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.019	34.927	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.060	-0.031	29.377	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.009	27.893	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.021	25.650	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.039	21.409	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.006	20.575	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.014	19.524	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.888	-0.946	19.719	-0.271	-0.271	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.002	0.000	20.116	0.027	0.027	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.796	-0.896	21.123	-0.197	-0.197	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.057	-0.012	23.930	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	0.018	24.241	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.029	-0.013	24.914	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.081	0.038	26.012	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.018	0.009	25.640	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.016	0.034	28.224	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.009	0.031	30.083	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.020	0.004	31.377	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	-0.006	33.154	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.003	0.009	35.987	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.874	-0.925	34.403	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.039	-0.020	34.987	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	-0.009	36.815	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.020	34.285	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	0.030	33.220	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.068	-0.022	30.064	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.007	29.958	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.051	0.020	32.140	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.048	0.010	33.674	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.009	34.555	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.846	32.763	-0.124	-0.124	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.032	31.395	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.876	-0.899	34.891	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.005	37.448	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.025	-0.032	37.610	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.006	36.684	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.009	30.729	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.009	34.751	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.025	36.412	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	-0.017	34.936	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.005	-0.007	40.410	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.700	-0.773	41.594	-0.080	-0.080	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.928	0.969	43.107	0.061	0.061	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.009	44.535	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.020	-0.020	44.670	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	0.008	44.277	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.013	0.011	41.161	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.025	0.006	39.294	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.046	0.027	34.385	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.016	36.370	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.016	34.278	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.837	-0.910	28.697	-0.127	-0.127	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.011	29.531	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.007	0.002	23.332	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.015	22.475	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.020	22.041	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.009	20.600	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.010	-0.003	18.347	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.021	17.067	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.010	-0.004	16.875	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.014	15.180	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.009	-0.010	12.540	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.004	0.001	12.079	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.032	-0.051	12.173	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.019	8.740	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.002	7.552	-0.176	-0.176	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.025	-0.003	7.921	0.045	0.045	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.059	-0.026	5.740	0.125	0.125	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.043	3.085	-2.835	-1.456	0.116	-0.689	-0.807	-0.005
215	A	215	GLY	0	-0.012	0.003	4.562	0.983	0.995	-0.001	0.000	-0.011	0.000
216	A	216	ASP	-1	-0.803	-0.883	7.122	0.462	0.462	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.969	0.963	9.732	-0.188	-0.188	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.062	-0.024	12.736	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.043	0.017	12.458	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	0.018	14.058	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.018	0.004	18.044	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.939	0.967	21.604	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.020	24.051	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.072	0.019	24.418	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.024	26.429	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.006	-0.007	28.743	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.035	28.180	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.024	-0.017	30.364	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.878	-0.934	31.417	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.047	0.011	24.671	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	-0.001	29.511	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.037	-0.007	31.240	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.037	-0.018	28.760	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	0.001	28.374	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.035	0.013	29.564	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.882	0.958	32.587	0.026	0.026	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.020	28.529	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	-0.007	29.370	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.019	-0.023	22.914	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.899	27.166	-0.101	-0.101	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	-0.010	28.376	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.007	0.010	23.834	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.008	-0.017	27.634	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.025	27.545	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.848	-0.905	27.408	-0.130	-0.130	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.044	0.021	23.966	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.009	22.836	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.856	-0.916	23.013	-0.095	-0.095	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.051	-0.022	20.183	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.050	-0.023	17.725	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.059	0.037	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.023	-0.029	16.374	0.011	0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.011	12.091	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.015	15.032	0.015	0.015	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.009	17.966	0.024	0.024	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.080	-0.043	10.017	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.038	11.478	0.025	0.025	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.009	14.056	0.033	0.033	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.001	14.520	0.017	0.017	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.030	0.042	18.291	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.045	0.034	20.233	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.020	0.009	21.523	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.781	-0.885	20.994	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.004	14.560	0.018	0.018	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.021	19.839	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.025	0.021	23.055	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.022	-0.035	19.024	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.008	20.459	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.852	0.916	21.804	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.867	-0.935	23.396	0.010	0.010	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.037	-0.018	17.996	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.016	22.631	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.091	-0.035	25.536	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.043	-0.027	25.593	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.027	0.030	24.435	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.004	-0.005	16.866	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.033	-0.020	20.523	0.025	0.025	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.007	22.050	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.870	0.955	16.800	-0.106	-0.106	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.006	13.575	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.025	-0.006	12.188	0.047	0.047	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.030	0.027	7.131	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.002	0.019	10.304	-0.097	-0.097	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.008	12.676	-0.060	-0.060	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.044	0.001	15.787	0.029	0.029	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.003	19.005	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.020	0.002	17.988	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.799	-0.883	15.471	-0.284	-0.284	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.812	17.656	-0.193	-0.193	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.774	-0.872	18.190	-0.229	-0.229	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.017	12.282	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.012	-0.009	15.934	0.033	0.033	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.069	0.008	15.236	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.016	14.555	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.718	-0.792	14.003	-0.492	-0.492	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.013	9.909	-0.159	-0.159	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.016	0.005	9.693	-0.190	-0.190	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.907	0.948	10.396	0.491	0.491	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.029	0.007	6.886	-0.288	-0.288	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.041	-0.004	5.831	-0.853	-0.853	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.052	-0.044	6.922	0.426	0.426	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.024	8.197	0.095	0.095	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.047	-0.017	8.732	0.108	0.108	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.004	-0.005	12.445	-0.079	-0.079	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.951	-0.974	14.509	-0.301	-0.301	0.000	0.000	0.000	0.000
306	A	701	HOH	0	-0.028	-0.023	18.356	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	703	HOH	0	-0.056	-0.050	27.020	0.007	0.007	0.000	0.000	0.000	0.000
308	A	704	HOH	0	-0.057	-0.054	28.820	0.000	0.000	0.000	0.000	0.000	0.000
309	A	705	HOH	0	-0.041	-0.043	40.927	0.000	0.000	0.000	0.000	0.000	0.000
310	A	706	HOH	0	-0.014	-0.018	25.183	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	707	HOH	0	-0.013	-0.037	16.496	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	709	HOH	0	-0.024	-0.034	33.048	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	710	HOH	0	-0.023	-0.028	46.182	0.001	0.001	0.000	0.000	0.000	0.000
314	A	711	HOH	0	-0.033	-0.039	39.382	0.001	0.001	0.000	0.000	0.000	0.000
315	A	712	HOH	0	-0.028	-0.012	12.023	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	713	HOH	0	-0.020	-0.034	28.775	0.002	0.002	0.000	0.000	0.000	0.000
317	A	714	HOH	0	0.030	0.016	34.714	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	715	HOH	0	-0.031	-0.032	31.363	0.004	0.004	0.000	0.000	0.000	0.000
319	A	716	HOH	0	-0.034	-0.036	24.131	0.007	0.007	0.000	0.000	0.000	0.000
320	A	717	HOH	0	-0.007	-0.006	12.216	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	718	HOH	0	-0.004	-0.013	17.579	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	719	HOH	0	-0.003	-0.001	9.487	0.023	0.023	0.000	0.000	0.000	0.000
323	A	720	HOH	0	-0.048	-0.039	54.211	0.001	0.001	0.000	0.000	0.000	0.000
324	A	721	HOH	0	-0.005	-0.005	19.953	0.008	0.008	0.000	0.000	0.000	0.000
325	A	722	HOH	0	-0.029	-0.031	31.732	0.003	0.003	0.000	0.000	0.000	0.000
326	A	723	HOH	0	-0.065	-0.054	21.146	0.004	0.004	0.000	0.000	0.000	0.000
327	A	724	HOH	0	-0.058	-0.045	28.276	0.000	0.000	0.000	0.000	0.000	0.000
328	A	725	HOH	0	-0.018	-0.025	21.045	0.015	0.015	0.000	0.000	0.000	0.000
329	A	726	HOH	0	-0.032	-0.044	16.062	-0.025	-0.025	0.000	0.000	0.000	0.000
330	A	727	HOH	0	-0.005	-0.007	51.405	0.000	0.000	0.000	0.000	0.000	0.000
331	A	728	HOH	0	-0.015	-0.012	30.879	0.000	0.000	0.000	0.000	0.000	0.000
332	A	729	HOH	0	-0.036	-0.032	11.156	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	730	HOH	0	0.001	-0.004	13.896	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	731	HOH	0	-0.004	-0.003	32.804	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	732	HOH	0	-0.010	-0.027	44.166	0.002	0.002	0.000	0.000	0.000	0.000
336	A	734	HOH	0	0.019	0.012	26.604	0.003	0.003	0.000	0.000	0.000	0.000
337	A	735	HOH	0	-0.008	-0.005	16.188	0.021	0.021	0.000	0.000	0.000	0.000
338	A	736	HOH	0	0.015	0.005	38.739	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	737	HOH	0	0.036	0.019	37.991	0.000	0.000	0.000	0.000	0.000	0.000
340	A	738	HOH	0	-0.031	-0.028	6.460	0.269	0.269	0.000	0.000	0.000	0.000
341	A	739	HOH	0	-0.013	-0.016	45.490	0.000	0.000	0.000	0.000	0.000	0.000
342	A	740	HOH	0	0.013	-0.001	18.173	0.014	0.014	0.000	0.000	0.000	0.000
343	A	741	HOH	0	-0.009	-0.020	34.009	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	743	HOH	0	0.006	-0.005	50.878	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	744	HOH	0	-0.040	-0.026	9.023	0.109	0.109	0.000	0.000	0.000	0.000
346	A	745	HOH	0	-0.043	-0.027	39.456	0.001	0.001	0.000	0.000	0.000	0.000
347	A	746	HOH	0	0.015	0.006	31.721	0.001	0.001	0.000	0.000	0.000	0.000
348	A	747	HOH	0	0.030	0.018	28.948	0.001	0.001	0.000	0.000	0.000	0.000
349	A	748	HOH	0	-0.004	-0.021	11.894	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	749	HOH	0	0.047	0.024	24.368	0.002	0.002	0.000	0.000	0.000	0.000
351	A	750	HOH	0	-0.020	-0.024	26.786	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )