FMO DATABASE

FMODB ID: J34L9

Calculation Name: 7B2U-B-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: B

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	336
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4468803.294227
FMO2-HF: Nuclear repulsion	4343918.118695
FMO2-HF: Total energy	-124885.175533
FMO2-MP2: Total energy	-125236.792128

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.
-83.554	-67.238	67.858	-22.823	-61.349	-0.040

Interactive mode: IFIE and PIEDA for fragment #336(B:401:SQ5)

Summations of interaction energy for fragment #336(B: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.
-83.554	-67.238	67.858	-22.823	-61.349	0.04

Interaction energy analysis for fragmet #336(B:401:SQ5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.036

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	B	1	SER	0	-0.014	-0.003	33.789	-0.006	-0.006	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.035	-0.013	30.707	0.005	0.005	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.011	-0.015	25.377	0.004	0.004	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.944	0.962	22.978	-0.289	-0.289	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.822	0.893	16.970	-0.418	-0.418	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.038	-0.012	20.081	0.020	0.020	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.003	0.010	17.589	0.010	0.010	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.005	-0.013	19.528	-0.050	-0.050	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.001	-0.008	20.296	0.045	0.045	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.011	-0.025	18.285	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.030	0.028	20.058	0.027	0.027	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.908	0.945	22.411	-0.327	-0.327	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.047	0.027	16.073	-0.021	-0.021	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.859	-0.914	17.881	0.680	0.680	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.070	-0.026	18.709	0.010	0.010	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.025	-0.012	18.462	-0.078	-0.078	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.040	0.018	12.298	-0.036	-0.036	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.016	-0.011	14.444	-0.089	-0.089	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.021	-0.005	11.437	0.319	0.319	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.003	-0.015	11.014	-0.194	-0.194	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.007	-0.016	10.156	0.084	0.084	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.037	-0.003	10.655	0.036	0.036	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.008	0.001	10.880	-0.264	-0.264	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.005	-0.020	9.291	0.210	0.210	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.018	0.017	4.960	0.084	0.084	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.020	0.014	7.025	0.085	0.085	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.043	-0.010	4.983	0.864	0.864	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.047	-0.031	7.016	-1.078	-1.078	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.025	0.009	9.551	-0.235	-0.235	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.002	-0.003	12.671	0.109	0.109	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.027	-0.016	15.647	-0.098	-0.098	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.013	0.007	19.031	0.032	0.032	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.774	-0.870	21.879	0.151	0.151	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.857	-0.908	24.182	0.083	0.083	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.005	0.002	18.721	-0.043	-0.043	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.009	-0.008	15.172	0.066	0.066	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.031	-0.022	14.306	-0.112	-0.112	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.014	-0.003	10.027	0.199	0.199	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.035	0.021	5.689	-0.102	-0.102	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.863	0.898	6.619	0.709	0.709	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.039	-0.030	2.588	-3.993	-2.351	6.263	-1.615	-6.289	-0.011
42	B	42	VAL	0	0.003	0.004	4.736	-0.930	-0.820	-0.001	-0.005	-0.105	0.000
43	B	43	ILE	0	-0.050	-0.032	7.117	0.233	0.233	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.066	-0.022	4.304	0.410	0.576	0.000	-0.006	-0.159	0.000
45	B	45	THR	0	-0.017	-0.032	6.966	-0.197	-0.197	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.023	-0.011	6.020	-0.316	-0.316	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.959	-0.966	6.764	-0.932	-0.932	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.799	-0.890	6.516	-1.548	-1.548	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.005	0.000	2.338	-1.524	-1.539	5.085	-0.919	-4.151	-0.002
50	B	50	LEU	0	0.013	0.016	3.354	-0.317	0.542	0.054	-0.378	-0.534	-0.003
51	B	51	ASN	0	-0.038	-0.035	5.939	0.231	0.231	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.048	0.049	4.307	-0.062	0.079	0.000	-0.013	-0.129	0.000
53	B	53	ASN	0	0.000	0.009	7.333	0.136	0.136	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.029	-0.040	3.496	-0.610	-0.278	0.003	-0.053	-0.282	0.000
55	B	55	GLU	-1	-0.902	-0.941	10.210	-0.394	-0.394	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.782	-0.876	13.692	-0.519	-0.519	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.025	-0.022	8.397	0.035	0.035	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.024	-0.016	12.414	0.009	0.009	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.006	0.020	14.030	0.069	0.069	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.729	0.860	15.718	0.620	0.620	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.860	0.960	11.808	1.117	1.117	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.013	-0.004	17.162	0.066	0.066	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.022	0.006	18.732	-0.052	-0.052	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.051	0.043	19.724	0.017	0.017	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.022	-0.012	16.732	0.013	0.013	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.008	0.006	12.392	-0.080	-0.080	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.019	-0.003	15.087	0.074	0.074	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.025	0.016	14.834	0.047	0.047	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.034	-0.024	16.239	-0.080	-0.080	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.066	0.035	16.633	0.110	0.110	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.033	0.015	18.095	-0.048	-0.048	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.030	-0.026	19.336	0.008	0.008	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.024	-0.001	21.996	-0.045	-0.045	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.032	0.037	19.214	0.005	0.005	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.011	0.010	19.822	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.927	0.973	21.620	-0.036	-0.036	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.013	0.006	18.659	0.015	0.015	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.055	-0.039	21.993	-0.024	-0.024	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.015	-0.012	21.872	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.014	0.003	16.520	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.024	0.003	17.063	0.007	0.007	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.025	0.028	11.528	-0.067	-0.067	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.020	-0.004	13.859	0.041	0.041	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.033	-0.012	12.544	-0.021	-0.021	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.034	-0.005	7.187	-0.098	-0.098	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.013	8.519	-0.170	-0.170	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.027	-0.018	10.334	-0.045	-0.045	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.897	0.946	12.662	0.139	0.139	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.001	-0.013	14.377	-0.048	-0.048	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.844	0.921	17.838	0.031	0.031	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.014	-0.010	20.558	-0.026	-0.026	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.872	-0.935	23.286	0.055	0.055	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.045	-0.017	25.710	0.005	0.005	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.012	-0.009	25.387	0.010	0.010	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.023	-0.018	21.508	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.005	-0.002	24.854	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.889	0.943	23.091	-0.388	-0.388	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.003	0.010	23.998	0.037	0.037	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.024	0.000	22.581	-0.025	-0.025	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.898	0.927	25.626	-0.217	-0.217	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.048	-0.043	21.863	0.037	0.037	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.943	0.963	22.959	-0.288	-0.288	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.011	0.011	18.898	0.055	0.055	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.003	-0.007	19.667	-0.038	-0.038	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.833	0.909	14.582	-0.199	-0.199	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.032	-0.017	16.076	-0.036	-0.036	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.044	0.013	19.358	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.023	0.013	18.769	0.040	0.040	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.021	0.003	19.074	-0.040	-0.040	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.049	-0.010	20.256	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.034	-0.032	17.849	0.047	0.047	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.005	0.004	11.992	-0.023	-0.023	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.027	0.012	15.816	0.009	0.009	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.003	0.005	9.316	0.031	0.031	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.005	0.012	12.729	-0.093	-0.093	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.038	0.034	8.710	0.218	0.218	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.037	-0.007	9.474	-0.533	-0.533	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.055	0.023	6.120	0.854	0.854	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.011	-0.008	8.582	-0.432	-0.432	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.044	0.026	10.514	-0.334	-0.334	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.076	-0.025	12.373	-0.267	-0.267	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.007	-0.020	12.783	0.269	0.269	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.066	-0.021	11.550	-0.050	-0.050	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.025	-0.001	13.191	-0.172	-0.172	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.023	-0.008	13.278	0.144	0.144	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.012	0.013	7.645	-0.130	-0.130	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.082	0.047	14.400	0.104	0.104	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.059	-0.013	12.488	0.050	0.050	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.039	0.012	14.524	-0.017	-0.017	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.008	0.022	12.840	0.090	0.090	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.736	0.838	13.738	-0.496	-0.496	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.037	0.014	16.398	0.011	0.011	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.057	-0.008	15.125	0.040	0.040	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.010	-0.023	14.731	0.004	0.004	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.006	-0.002	10.765	0.075	0.075	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.005	-0.001	8.380	-0.133	-0.133	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.878	0.940	8.790	-0.292	-0.292	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.018	0.014	7.136	-0.037	-0.037	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.024	-0.018	6.073	-0.534	-0.534	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.026	-0.018	2.632	-0.517	1.022	0.959	-0.644	-1.854	0.005
141	B	141	LEU	0	0.057	0.039	2.304	-9.333	-7.295	3.765	-2.057	-3.746	-0.010
142	B	142	ASN	0	0.013	-0.003	2.544	1.773	6.733	3.844	-2.947	-5.858	0.016
143	B	143	GLY	0	0.063	0.036	1.957	-7.435	-10.056	5.753	-0.453	-2.678	0.023
144	B	144	SER	0	-0.040	-0.027	3.574	-4.213	-3.100	0.030	-0.234	-0.908	0.002
145	B	145	CYS	0	-0.052	-0.005	2.125	-8.892	-11.380	12.764	-3.581	-6.696	0.021
146	B	146	GLY	0	0.054	0.011	4.918	-0.598	-0.478	0.000	-0.022	-0.097	0.000
147	B	147	SER	0	-0.062	-0.022	7.323	-0.551	-0.551	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.014	-0.004	8.978	-0.086	-0.086	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.032	-0.026	11.591	0.059	0.059	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.039	-0.039	13.564	-0.123	-0.123	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.018	-0.005	17.303	0.017	0.017	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.054	-0.021	20.795	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.914	-0.950	23.938	0.238	0.238	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.041	0.015	27.467	-0.013	-0.013	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.826	-0.906	28.735	0.240	0.240	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.049	-0.009	25.290	0.004	0.004	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.002	-0.003	20.097	0.014	0.014	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.029	-0.013	21.507	-0.040	-0.040	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.069	0.026	16.237	0.047	0.047	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.011	0.016	15.412	-0.070	-0.070	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.015	0.021	6.663	-0.338	-0.338	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.034	0.038	8.993	-0.036	-0.036	0.000	0.000	0.000	0.000
163	B	163	HIS	0	-0.007	-0.016	1.908	-11.803	-15.952	12.477	-3.616	-4.713	0.031
164	B	164	HIS	0	-0.016	-0.002	3.676	-1.266	-0.771	0.002	-0.066	-0.431	0.000
165	B	165	MET	0	0.013	-0.002	2.441	-10.817	-5.293	3.666	-2.935	-6.255	-0.007
166	B	166	GLU	-1	-0.827	-0.901	2.383	-15.146	-11.924	6.157	-2.200	-7.179	-0.011
167	B	167	LEU	0	-0.018	0.004	4.293	-0.818	-0.392	0.013	-0.089	-0.350	0.001
168	B	168	PRO	0	0.028	-0.006	7.132	-0.319	-0.319	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.040	-0.026	9.185	-0.099	-0.099	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.024	0.027	6.419	-0.066	-0.066	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.061	-0.014	6.524	-0.206	-0.206	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.028	-0.029	2.823	0.926	2.376	0.155	-0.430	-1.174	0.002
173	B	173	ALA	0	0.025	0.011	5.948	-0.791	-0.791	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.032	-0.002	6.180	0.428	0.428	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.038	-0.008	8.336	-0.192	-0.192	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.730	-0.843	10.804	0.349	0.349	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.019	-0.022	13.018	-0.035	-0.035	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.910	-0.934	15.138	0.022	0.022	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.005	0.004	11.444	-0.079	-0.079	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.024	-0.031	11.164	-0.135	-0.135	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.058	0.009	5.024	0.083	0.083	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.075	-0.018	11.142	-0.095	-0.095	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.060	0.020	12.151	0.084	0.084	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.053	-0.024	12.439	-0.044	-0.044	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.023	-0.002	7.489	-0.034	-0.034	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.013	0.015	6.768	-0.090	-0.090	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.716	-0.787	2.554	-1.721	-1.096	0.480	-0.103	-1.002	0.002
188	B	188	ARG	1	0.904	0.953	2.186	-0.460	-0.298	2.747	-0.755	-2.154	-0.008
189	B	189	GLN	0	0.006	0.003	2.242	-2.613	-2.099	3.602	0.190	-4.306	-0.011
190	B	190	THR	0	-0.004	-0.013	3.568	-0.108	0.043	0.040	0.108	-0.299	0.000
191	B	191	ALA	0	0.003	0.003	6.946	0.160	0.160	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.015	-0.013	5.236	0.066	0.066	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.002	0.007	10.233	0.089	0.089	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.033	0.022	12.924	0.022	0.022	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.007	-0.007	14.265	-0.052	-0.052	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.038	0.007	17.806	0.021	0.021	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.823	-0.905	16.667	0.390	0.390	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.027	-0.044	19.325	-0.024	-0.024	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.019	-0.006	20.558	0.034	0.034	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.023	-0.008	19.083	-0.021	-0.021	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.027	-0.028	23.393	0.003	0.003	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.020	0.008	26.383	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.024	0.010	21.632	-0.023	-0.023	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.001	0.025	24.754	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.007	-0.003	26.625	-0.007	-0.007	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.021	0.018	27.381	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.001	-0.001	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.012	0.005	27.940	-0.006	-0.006	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.008	-0.030	31.067	-0.007	-0.007	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.018	0.013	29.192	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.010	-0.009	30.619	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.011	-0.001	32.117	-0.007	-0.007	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.047	-0.012	33.626	-0.006	-0.006	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.037	-0.035	31.867	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.018	0.001	34.882	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.846	-0.929	32.295	0.148	0.148	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.930	0.947	35.267	-0.115	-0.115	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.079	-0.046	32.396	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.030	0.016	33.611	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.010	0.013	36.813	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.019	0.005	39.171	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.908	0.947	41.845	-0.073	-0.073	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.046	-0.010	41.522	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.044	-0.010	42.023	0.003	0.003	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.038	-0.035	38.208	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.000	0.009	41.224	0.000	0.000	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.048	0.022	35.597	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.040	-0.025	37.501	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.778	-0.869	38.607	0.081	0.081	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.026	0.010	31.503	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.020	-0.008	33.571	0.011	0.011	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.013	0.009	33.924	0.001	0.001	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.024	-0.011	33.214	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.016	-0.001	30.150	0.003	0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.017	0.008	29.596	0.003	0.003	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.893	0.960	30.039	-0.080	-0.080	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.023	-0.015	28.487	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.040	-0.009	24.588	0.008	0.008	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.012	-0.012	24.708	0.023	0.023	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.873	-0.890	24.106	0.187	0.187	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.013	0.004	26.858	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.002	0.004	29.962	0.010	0.010	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.027	-0.006	31.691	-0.013	-0.013	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.026	-0.041	34.025	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.849	-0.917	32.644	0.129	0.129	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.002	0.003	27.859	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.035	-0.020	32.271	0.005	0.005	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.814	-0.883	35.483	0.117	0.117	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.057	-0.014	29.136	0.003	0.003	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.042	-0.020	30.626	0.009	0.009	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.016	0.017	33.969	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.004	-0.015	35.208	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.010	0.010	31.112	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.036	-0.021	35.844	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.019	-0.013	38.556	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.054	-0.025	36.147	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.025	-0.035	36.921	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.008	0.019	40.070	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.018	0.008	38.541	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.054	0.055	39.544	0.007	0.007	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.062	0.025	35.336	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.010	-0.014	37.209	0.003	0.003	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.791	-0.883	39.391	0.093	0.093	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.035	0.002	34.129	0.000	0.000	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.060	-0.034	34.713	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.027	0.031	35.785	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.005	-0.001	35.982	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.004	-0.002	29.327	0.000	0.000	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.852	0.925	32.947	-0.083	-0.083	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.888	-0.948	35.095	0.084	0.084	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.015	-0.001	31.415	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.054	-0.016	28.436	0.000	0.000	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.102	-0.047	31.767	-0.006	-0.006	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.070	-0.043	34.873	-0.010	-0.010	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.004	0.019	31.240	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.010	-0.007	27.697	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.036	-0.024	32.295	0.001	0.001	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.008	0.007	31.784	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.896	0.971	32.768	-0.112	-0.112	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.001	-0.013	28.483	0.002	0.002	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.002	0.013	28.829	-0.007	-0.007	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.019	-0.011	27.556	0.012	0.012	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.030	-0.005	26.594	0.014	0.014	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.020	-0.001	23.883	0.006	0.006	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.018	-0.007	24.731	-0.012	-0.012	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.041	-0.014	20.239	-0.012	-0.012	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.001	-0.014	24.872	0.007	0.007	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.772	-0.871	20.033	0.357	0.357	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.725	-0.816	19.565	0.318	0.318	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.799	-0.890	15.163	0.566	0.566	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.030	-0.006	19.802	0.028	0.028	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.014	-0.016	22.389	-0.033	-0.033	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.056	-0.003	24.807	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.038	0.023	26.220	-0.005	-0.005	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.735	-0.826	22.738	0.374	0.374	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.005	0.006	25.890	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.045	0.023	28.416	-0.009	-0.009	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.842	0.946	23.722	-0.344	-0.344	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.001	-0.008	24.970	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.072	-0.040	28.842	-0.008	-0.008	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.074	-0.053	32.239	-0.011	-0.011	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.013	0.007	31.789	-0.008	-0.008	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.047	-0.025	30.166	-0.004	-0.004	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.013	-0.006	29.772	0.013	0.013	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.968	-0.979	26.916	0.279	0.279	0.000	0.000	0.000	0.000
306	B	513	HOH	0	-0.030	-0.038	19.683	-0.022	-0.022	0.000	0.000	0.000	0.000
307	B	521	HOH	0	-0.009	-0.024	12.086	0.000	0.000	0.000	0.000	0.000	0.000
308	B	539	HOH	0	-0.040	-0.030	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	551	HOH	0	-0.064	-0.056	23.139	-0.007	-0.007	0.000	0.000	0.000	0.000
310	B	557	HOH	0	-0.034	-0.035	13.271	0.013	0.013	0.000	0.000	0.000	0.000
311	B	572	HOH	0	-0.019	-0.028	10.908	0.092	0.092	0.000	0.000	0.000	0.000
312	B	575	HOH	0	0.024	-0.001	23.665	0.006	0.006	0.000	0.000	0.000	0.000
313	B	585	HOH	0	-0.004	-0.001	22.202	-0.007	-0.007	0.000	0.000	0.000	0.000
314	B	588	HOH	0	-0.003	-0.001	21.095	0.004	0.004	0.000	0.000	0.000	0.000
315	B	590	HOH	0	-0.009	-0.026	18.675	-0.021	-0.021	0.000	0.000	0.000	0.000
316	B	593	HOH	0	-0.018	-0.026	17.480	-0.010	-0.010	0.000	0.000	0.000	0.000
317	B	601	HOH	0	-0.024	-0.046	23.885	0.010	0.010	0.000	0.000	0.000	0.000
318	B	611	HOH	0	-0.037	-0.041	17.756	0.012	0.012	0.000	0.000	0.000	0.000
319	B	612	HOH	0	-0.013	-0.008	20.369	0.009	0.009	0.000	0.000	0.000	0.000
320	B	619	HOH	0	0.003	-0.013	38.692	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	627	HOH	0	-0.039	-0.040	5.174	-0.237	-0.237	0.000	0.000	0.000	0.000
322	B	636	HOH	0	-0.015	-0.018	38.963	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	643	HOH	0	-0.009	-0.049	6.560	0.056	0.056	0.000	0.000	0.000	0.000
324	B	651	HOH	0	0.039	0.019	41.798	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	652	HOH	0	-0.015	-0.011	25.494	-0.005	-0.005	0.000	0.000	0.000	0.000
326	B	656	HOH	0	0.004	-0.007	10.370	0.015	0.015	0.000	0.000	0.000	0.000
327	B	659	HOH	0	-0.006	-0.010	8.668	0.005	0.005	0.000	0.000	0.000	0.000
328	B	672	HOH	0	0.008	-0.004	41.046	0.002	0.002	0.000	0.000	0.000	0.000
329	B	677	HOH	0	-0.014	-0.016	15.835	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	678	HOH	0	0.035	0.019	24.271	0.001	0.001	0.000	0.000	0.000	0.000
331	B	689	HOH	0	-0.002	-0.008	42.067	0.001	0.001	0.000	0.000	0.000	0.000
332	B	696	HOH	0	0.014	0.006	40.456	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	735	HOH	0	0.009	0.008	24.666	0.007	0.007	0.000	0.000	0.000	0.000
334	B	741	HOH	0	0.042	0.029	40.489	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	755	HOH	0	0.007	0.004	41.022	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #336(B:401:SQ5)