FMO DATABASE

FMODB ID: 1457Z

Calculation Name: 7B2U-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (5s)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione

ligand 3-letter code: SQ5

PDB ID: 7B2U

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	327
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4440266.758344
FMO2-HF: Nuclear repulsion	4316065.793603
FMO2-HF: Total energy	-124200.964742
FMO2-MP2: Total energy	-124550.833063

3D Structure

Snapshot

Ligand structure

SQ5

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.
-84.401	-66.691	64.004	-21.259	-60.456	-0.030

Interactive mode: IFIE and PIEDA for fragment #327(A:401:SQ5)

Summations of interaction energy for fragment #327(A:401:SQ5)

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.
-84.401	-66.691	64.004	-21.259	-60.456	0.03

Interaction energy analysis for fragmet #327(A:401:SQ5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.033

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	-0.013	-0.001	33.861	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.023	30.756	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.005	25.281	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.933	0.953	22.985	-0.246	-0.246	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.820	0.896	16.951	-0.336	-0.336	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.003	20.096	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.019	17.530	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.009	19.466	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	-0.008	20.257	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.025	18.242	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.029	19.994	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.905	0.942	22.375	-0.241	-0.241	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.026	16.045	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.856	-0.912	18.011	0.567	0.567	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.080	-0.028	18.868	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.014	18.459	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.019	12.449	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.010	14.625	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.003	11.479	0.291	0.291	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.015	11.071	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.015	10.264	0.069	0.069	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.030	0.003	10.729	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	0.007	10.889	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.022	9.654	0.216	0.216	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	0.017	5.079	0.205	0.205	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.019	-0.024	7.140	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.041	-0.017	4.922	0.887	0.887	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.050	-0.033	7.194	-0.813	-0.813	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.005	9.718	-0.332	-0.332	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	-0.001	12.862	0.138	0.138	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.018	15.730	-0.091	-0.091	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.000	19.142	0.044	0.044	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.879	21.891	0.030	0.030	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.827	-0.891	24.244	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.003	18.680	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.006	15.279	0.062	0.062	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.012	0.009	14.237	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.001	10.006	0.216	0.216	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.020	5.629	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.848	0.898	6.565	1.308	1.308	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.045	-0.038	2.666	-3.847	-1.908	5.848	-1.627	-6.159	-0.012
42	A	42	VAL	0	0.008	0.006	4.674	-0.825	-0.711	-0.001	-0.006	-0.108	0.000
43	A	43	ILE	0	-0.057	-0.034	7.157	0.392	0.392	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.022	4.188	0.459	0.636	0.000	-0.008	-0.169	0.000
45	A	45	THR	0	-0.018	-0.030	6.875	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	-0.007	6.118	-0.375	-0.375	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.920	-0.958	6.886	-1.058	-1.058	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.818	-0.895	6.509	-1.560	-1.560	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.014	-0.005	2.398	-1.936	-1.870	4.697	-0.830	-3.934	-0.006
50	A	50	LEU	0	0.014	0.014	3.421	-0.511	0.277	0.039	-0.338	-0.489	-0.002
51	A	51	ASN	0	-0.034	-0.033	6.016	0.096	0.096	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.045	4.319	0.014	0.154	0.000	-0.012	-0.127	0.000
53	A	53	ASN	0	0.004	0.008	7.365	0.086	0.086	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.035	3.445	-0.602	-0.245	0.004	-0.061	-0.301	0.000
55	A	55	GLU	-1	-0.914	-0.953	10.129	-0.547	-0.547	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.810	-0.890	13.640	-0.585	-0.585	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.027	-0.024	8.318	0.059	0.059	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.015	12.340	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.012	13.944	0.086	0.086	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.731	0.862	15.531	0.702	0.702	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.959	11.678	1.202	1.202	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.000	17.162	0.061	0.061	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.015	18.795	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.017	0.005	19.822	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.015	16.837	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	0.000	12.622	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	0.004	15.284	0.081	0.081	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.010	14.964	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.033	-0.023	16.393	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.061	0.029	16.852	0.089	0.089	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.007	18.247	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.010	19.564	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	0.001	22.235	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.023	0.025	19.324	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.012	19.972	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.972	21.717	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.013	18.744	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.043	22.076	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.011	21.927	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.020	16.677	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.040	-0.006	17.098	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.026	11.458	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.019	-0.004	13.775	0.077	0.077	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.016	12.442	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	0.000	7.100	-0.102	-0.102	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.017	8.416	-0.296	-0.296	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.017	10.883	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.882	0.939	12.612	0.348	0.348	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.006	14.512	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.809	0.901	17.871	0.135	0.135	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	-0.009	20.661	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.870	-0.936	23.308	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.020	25.753	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.007	25.429	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.018	-0.015	21.739	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.002	25.065	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.882	0.941	23.023	-0.306	-0.306	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.010	24.001	0.027	0.027	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.004	22.614	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.907	0.931	25.591	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.051	21.853	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.944	0.964	22.979	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.016	18.820	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.008	19.694	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.903	14.566	0.027	0.027	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.033	-0.023	16.024	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.034	0.011	19.385	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.010	18.803	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.005	-0.002	19.103	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	-0.001	20.261	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.013	-0.026	17.891	0.033	0.033	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.011	11.955	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.036	0.028	15.775	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.007	9.284	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.012	12.676	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.033	8.609	0.169	0.169	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.036	-0.007	9.434	-0.447	-0.447	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.021	6.205	0.739	0.739	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.007	0.005	8.667	-0.313	-0.313	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.015	10.636	-0.322	-0.322	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.023	12.481	-0.254	-0.254	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.024	12.892	0.255	0.255	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.019	11.467	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.000	13.080	-0.148	-0.148	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.010	13.199	0.112	0.112	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.012	7.548	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.016	0.005	14.325	0.084	0.084	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.061	-0.013	12.475	0.041	0.041	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.012	14.555	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.003	0.026	12.898	0.074	0.074	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.739	0.838	13.711	-0.371	-0.371	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.009	16.369	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.012	0.018	15.176	0.027	0.027	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.005	14.704	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	-0.002	10.762	0.047	0.047	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.002	8.392	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.939	8.748	-0.199	-0.199	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.013	7.097	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.020	6.074	-0.455	-0.455	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.019	2.573	-0.442	1.069	1.013	-0.668	-1.856	0.005
141	A	141	LEU	0	0.059	0.041	2.310	-9.255	-7.091	3.684	-2.088	-3.760	-0.010
142	A	142	ASN	0	0.000	-0.005	2.485	-0.222	4.640	3.872	-2.932	-5.802	0.017
143	A	143	GLY	0	0.076	0.039	1.971	-7.450	-9.999	5.193	-0.110	-2.534	0.022
144	A	144	SER	0	-0.045	-0.030	3.759	-4.143	-3.079	0.033	-0.232	-0.865	0.001
145	A	145	CYS	0	-0.053	-0.004	2.234	-9.238	-10.311	9.748	-2.678	-5.996	0.015
146	A	146	GLY	0	0.063	0.014	4.912	-0.315	-0.209	-0.001	-0.015	-0.090	0.000
147	A	147	SER	0	-0.056	-0.020	7.335	-0.349	-0.349	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.012	-0.003	8.948	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.029	11.584	0.090	0.090	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.038	13.553	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.020	-0.004	17.294	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.017	20.807	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.915	-0.950	23.969	0.156	0.156	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.040	0.012	27.489	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.830	-0.910	28.828	0.158	0.158	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.051	-0.007	25.317	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	-0.001	20.099	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.012	21.510	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.022	16.238	0.043	0.043	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.001	0.015	15.368	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.024	6.710	-0.317	-0.317	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.040	8.980	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.003	-0.017	1.917	-11.697	-15.731	12.126	-3.499	-4.593	0.029
164	A	164	HIS	0	-0.019	-0.001	3.659	-1.608	-1.114	0.003	-0.065	-0.432	0.000
165	A	165	MET	0	0.010	-0.004	2.394	-11.822	-6.333	4.144	-3.109	-6.524	-0.007
166	A	166	GLU	-1	-0.842	-0.906	2.306	-15.168	-12.166	6.577	-2.083	-7.497	-0.011
167	A	167	LEU	0	-0.014	0.004	4.290	-0.424	0.019	0.014	-0.093	-0.364	0.001
168	A	168	PRO	0	0.042	0.001	6.991	-0.321	-0.321	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.051	-0.032	9.039	-0.106	-0.106	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.024	6.386	-0.074	-0.074	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.057	-0.011	6.515	-0.262	-0.262	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.030	2.874	0.888	2.292	0.140	-0.412	-1.131	0.002
173	A	173	ALA	0	0.031	0.015	5.958	-0.708	-0.708	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.002	6.185	0.244	0.244	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.002	8.279	-0.152	-0.152	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.754	-0.853	10.734	0.072	0.072	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.018	13.006	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.937	15.094	-0.159	-0.159	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.011	0.003	11.402	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.034	11.025	-0.165	-0.165	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.007	5.021	0.061	0.061	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.075	-0.018	11.072	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.022	12.037	0.065	0.065	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.056	-0.022	12.462	-0.066	-0.066	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	-0.001	7.438	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.017	6.789	-0.089	-0.089	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.788	2.500	-2.544	-1.915	0.542	-0.142	-1.029	0.002
188	A	188	ARG	1	0.896	0.946	2.145	-0.504	-0.183	2.894	-1.014	-2.201	-0.009
189	A	189	GLN	0	-0.005	0.003	2.225	-0.260	-0.125	3.393	0.665	-4.195	-0.007
190	A	190	THR	0	0.014	-0.006	3.566	-0.111	0.050	0.042	0.098	-0.300	0.000
191	A	191	ALA	0	0.008	0.006	7.001	0.161	0.161	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.003	-0.006	5.193	0.026	0.026	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.012	-0.001	10.230	0.101	0.101	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.061	0.031	12.902	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	0.006	14.118	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.013	-0.012	17.802	0.031	0.031	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.781	-0.884	16.695	0.281	0.281	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.043	19.275	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.024	-0.010	20.530	0.027	0.027	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.010	19.029	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.030	23.343	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.008	26.378	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.025	0.004	21.586	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.021	24.698	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.006	26.592	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.022	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.008	0.002	25.729	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.006	27.924	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.036	31.051	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.015	29.081	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.029	-0.018	30.546	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.016	-0.007	32.022	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.012	33.518	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.040	-0.036	31.848	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.001	0.012	34.690	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.927	32.188	0.128	0.128	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.977	0.968	35.146	-0.088	-0.088	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.097	-0.057	32.382	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.031	0.018	33.486	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.020	0.008	36.656	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.001	38.993	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.948	41.761	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.008	41.420	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.046	-0.006	41.935	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.044	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.009	0.000	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.072	0.034	35.608	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.009	37.423	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.813	-0.884	38.593	0.057	0.057	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.014	31.412	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.000	33.467	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	0.005	33.919	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.011	33.112	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	-0.001	30.217	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.005	29.597	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.884	0.956	30.038	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.015	-0.014	28.359	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.008	24.505	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	-0.005	24.630	0.018	0.018	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.886	24.117	0.113	0.113	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.002	26.852	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	0.005	30.032	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.009	31.712	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.010	34.043	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.914	32.695	0.069	0.069	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.005	27.848	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.020	32.242	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.821	-0.903	35.419	0.071	0.071	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.024	29.110	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.050	-0.023	30.553	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.027	33.915	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.016	-0.016	35.081	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.011	31.027	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.017	35.763	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.019	38.496	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.026	35.796	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.018	-0.033	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.018	40.002	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.006	38.536	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.056	39.462	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.024	35.288	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.000	-0.004	37.092	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.780	-0.879	39.318	0.068	0.068	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.036	0.005	34.053	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.035	34.636	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	0.011	35.715	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.008	-0.008	35.751	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.002	29.197	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.932	32.827	-0.060	-0.060	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.872	-0.940	35.003	0.068	0.068	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.003	31.329	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.015	28.272	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.046	31.615	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.045	34.696	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.017	31.122	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.011	-0.012	27.753	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.031	32.113	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.006	31.830	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.907	0.976	32.780	-0.096	-0.096	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.012	-0.017	28.396	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.001	0.015	28.718	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.006	27.472	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.005	26.405	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	0.008	23.831	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.003	24.722	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.015	20.326	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.013	24.916	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.774	-0.868	19.959	0.284	0.284	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.813	19.525	0.237	0.237	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.883	15.132	0.436	0.436	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.003	19.780	0.024	0.024	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.004	0.006	22.379	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.002	24.786	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.015	26.488	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.690	-0.786	22.517	0.276	0.276	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.010	25.867	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.023	28.416	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.835	0.939	23.997	-0.244	-0.244	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	-0.020	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.034	28.842	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.069	-0.049	32.202	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	0.005	31.667	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.021	30.115	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.018	-0.009	29.741	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.972	-0.982	26.292	0.207	0.207	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.062	-0.054	15.402	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	524	HOH	0	-0.009	-0.024	12.094	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.021	-0.023	21.049	0.000	0.000	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.028	-0.032	19.703	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	541	HOH	0	-0.033	-0.035	13.268	0.010	0.010	0.000	0.000	0.000	0.000
311	A	568	HOH	0	-0.033	-0.025	24.740	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	575	HOH	0	-0.021	-0.031	10.894	0.068	0.068	0.000	0.000	0.000	0.000
313	A	576	HOH	0	0.002	0.000	20.384	0.006	0.006	0.000	0.000	0.000	0.000
314	A	584	HOH	0	-0.009	-0.011	23.072	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	595	HOH	0	-0.026	-0.046	23.864	0.008	0.008	0.000	0.000	0.000	0.000
316	A	604	HOH	0	0.023	0.001	17.711	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	608	HOH	0	0.033	0.020	17.231	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	617	HOH	0	-0.012	-0.051	6.533	0.088	0.088	0.000	0.000	0.000	0.000
319	A	627	HOH	0	-0.038	-0.039	5.042	-0.267	-0.267	0.000	0.000	0.000	0.000
320	A	628	HOH	0	-0.009	-0.025	18.519	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	629	HOH	0	0.003	-0.008	10.324	0.005	0.005	0.000	0.000	0.000	0.000
322	A	630	HOH	0	-0.026	-0.037	20.497	0.008	0.008	0.000	0.000	0.000	0.000
323	A	649	HOH	0	-0.006	-0.009	8.637	0.019	0.019	0.000	0.000	0.000	0.000
324	A	656	HOH	0	-0.021	-0.017	21.298	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	664	HOH	0	0.013	0.002	21.859	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	699	HOH	0	-0.025	-0.026	40.550	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #327(A:401:SQ5)