FMO DATABASE

FMODB ID: Q8QJY

Calculation Name: 7M8M-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2h-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YSG

PDB ID: 7M8M

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	338
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4369315.178801
FMO2-HF: Nuclear repulsion	4245876.402599
FMO2-HF: Total energy	-123438.776202
FMO2-MP2: Total energy	-123785.876391

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(B:1:SER )

Summations of interaction energy for fragment #1(B: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.
-7.2	-2.591	0.836	-2.745	-2.7	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.003

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	B	3	PHE	0	0.017	0.008	3.770	-2.328	0.176	-0.025	-1.399	-1.080	0.008
4	B	4	ARG	1	0.864	0.913	6.657	2.386	2.386	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.927	0.979	9.911	0.786	0.786	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.003	0.010	7.508	0.145	0.145	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.010	0.009	13.439	0.105	0.105	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.004	-0.013	15.619	-0.113	-0.113	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.027	0.004	16.084	0.047	0.047	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.017	-0.010	18.739	0.030	0.030	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.027	0.030	22.263	0.046	0.046	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.884	0.937	22.702	0.481	0.481	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.020	0.011	25.260	0.032	0.032	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.830	-0.898	24.035	-0.447	-0.447	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.075	-0.030	28.299	0.024	0.024	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.016	-0.010	30.354	0.024	0.024	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.046	0.014	30.381	0.008	0.008	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.010	-0.003	33.264	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.014	0.005	36.897	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.015	-0.012	39.289	0.008	0.008	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.010	-0.003	42.018	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	22	CYM	-1	-0.724	-0.814	45.051	-0.124	-0.124	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.021	-0.003	47.944	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.025	-0.024	48.013	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.012	0.017	43.739	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.011	-0.017	40.559	0.004	0.004	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.051	-0.020	38.488	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.029	-0.023	34.646	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.017	-0.001	36.683	0.007	0.007	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.011	-0.009	31.208	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.023	-0.019	35.039	0.010	0.010	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.006	0.004	32.060	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.789	-0.882	36.160	-0.181	-0.181	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.811	-0.875	38.720	-0.146	-0.146	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.033	-0.020	40.256	0.010	0.010	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.001	-0.002	38.684	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.005	0.001	36.767	0.013	0.013	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.043	0.020	37.634	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.045	0.024	37.468	0.008	0.008	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.823	0.889	40.102	0.144	0.144	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.033	-0.030	39.636	0.011	0.011	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.018	0.006	42.771	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.068	-0.034	44.522	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.071	-0.027	47.344	0.008	0.008	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.007	-0.026	48.470	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.032	0.005	49.309	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.927	-0.978	50.345	-0.105	-0.105	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.824	-0.875	51.107	-0.106	-0.106	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.032	-0.019	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.001	0.007	48.573	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.051	-0.048	50.744	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.010	0.039	48.183	0.004	0.004	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.043	0.016	51.474	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.032	-0.021	45.797	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.922	-0.958	50.842	-0.097	-0.097	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.852	-0.914	53.012	-0.086	-0.086	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.018	-0.008	51.890	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.052	-0.028	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.053	-0.021	52.402	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.797	0.892	55.933	0.090	0.090	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.743	0.861	50.581	0.119	0.119	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.005	-0.024	54.234	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.011	0.021	51.279	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.029	0.004	51.095	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.080	-0.042	52.265	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.054	0.034	46.859	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.022	0.000	45.561	0.002	0.002	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.039	0.010	41.557	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.029	-0.011	41.204	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.059	0.027	38.390	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.008	0.005	37.517	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.022	-0.024	38.231	0.002	0.002	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.028	-0.003	41.271	0.010	0.010	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.024	0.030	42.700	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.012	-0.007	40.532	0.004	0.004	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.875	0.919	45.157	0.116	0.116	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.034	0.023	46.117	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.062	-0.045	48.412	0.007	0.007	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.013	-0.017	49.227	0.006	0.006	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.873	0.946	47.693	0.108	0.108	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.016	0.002	46.822	0.005	0.005	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.016	0.029	45.635	-0.007	-0.007	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.026	0.027	40.767	0.006	0.006	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.006	0.012	41.449	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.008	0.004	40.644	0.007	0.007	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.013	0.017	37.855	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.035	-0.016	41.141	0.010	0.010	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.886	0.930	41.390	0.140	0.140	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.002	-0.008	42.861	0.011	0.011	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.820	0.897	43.576	0.132	0.132	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.017	0.005	42.388	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.855	-0.915	45.642	-0.128	-0.128	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.006	-0.015	43.240	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.001	-0.003	40.422	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.020	-0.015	34.226	0.004	0.004	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.004	0.003	36.876	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.888	0.945	31.795	0.247	0.247	0.000	0.000	0.000	0.000
98	B	98	THR	0	-0.015	-0.003	31.647	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.030	-0.003	28.216	0.004	0.004	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.891	0.924	28.180	0.273	0.273	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.090	-0.062	28.620	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.940	0.957	27.035	0.311	0.311	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.005	0.004	30.437	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.022	-0.015	27.487	0.008	0.008	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.849	0.911	30.973	0.192	0.192	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.041	-0.018	25.859	0.003	0.003	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.006	-0.018	27.430	0.028	0.028	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.027	0.000	26.741	-0.028	-0.028	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.001	0.004	23.903	0.012	0.012	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.002	0.002	22.122	-0.033	-0.033	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.032	-0.035	18.144	0.026	0.026	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.022	-0.002	21.222	0.022	0.022	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.001	0.012	19.225	-0.055	-0.055	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.021	0.017	21.434	0.056	0.056	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.016	0.008	23.591	-0.041	-0.041	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.044	0.037	25.756	0.039	0.039	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.061	-0.013	28.066	-0.015	-0.015	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.018	-0.007	30.144	0.017	0.017	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.013	-0.009	34.129	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.011	0.010	35.266	0.007	0.007	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.032	-0.008	31.531	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.033	-0.042	27.417	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.029	-0.012	27.876	0.011	0.011	0.000	0.000	0.000	0.000
124	B	124	GLY	0	-0.001	-0.002	23.814	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.019	-0.003	19.376	0.025	0.025	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.020	-0.013	19.331	-0.052	-0.052	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.016	0.014	16.899	0.052	0.052	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.027	-0.003	19.454	0.022	0.022	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.033	0.022	21.008	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.009	0.021	22.704	0.027	0.027	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.723	0.830	23.132	0.323	0.323	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.074	0.043	26.503	0.009	0.009	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.053	0.015	29.593	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.010	-0.009	30.952	0.008	0.008	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.005	0.000	30.696	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.007	0.004	26.316	-0.017	-0.017	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.930	0.959	24.916	0.325	0.325	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.043	0.029	24.813	-0.041	-0.041	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.023	-0.003	25.967	0.025	0.025	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.007	0.002	27.734	-0.020	-0.020	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.069	0.049	31.007	0.015	0.015	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.057	0.021	34.082	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.055	0.035	36.623	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.017	0.003	32.249	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.037	0.000	33.614	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.057	0.010	35.147	0.004	0.004	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.059	-0.020	29.682	-0.011	-0.011	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.001	-0.008	28.249	0.010	0.010	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.029	-0.026	25.870	-0.032	-0.032	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.030	-0.030	21.701	0.031	0.031	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.038	0.015	20.724	-0.097	-0.097	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.043	-0.018	19.965	0.048	0.048	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.890	-0.935	19.970	-0.428	-0.428	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.036	0.012	20.255	0.042	0.042	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.861	-0.915	21.471	-0.328	-0.328	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.001	0.019	24.240	0.025	0.025	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.005	0.001	24.607	-0.033	-0.033	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.026	-0.007	25.269	0.045	0.045	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.050	0.011	26.321	-0.030	-0.030	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.027	0.015	26.578	0.010	0.010	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.004	0.023	28.333	0.016	0.016	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.028	0.035	30.231	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.007	0.006	31.406	0.008	0.008	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.005	-0.002	33.228	0.019	0.019	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.002	-0.002	35.725	0.012	0.012	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.895	-0.952	34.588	-0.240	-0.240	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.018	0.000	35.158	0.015	0.015	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.034	0.010	36.597	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.050	-0.031	34.441	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.035	0.025	33.256	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.065	-0.013	29.956	-0.022	-0.022	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.020	-0.012	30.047	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.055	0.019	31.758	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.037	0.004	33.610	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.037	-0.009	34.461	0.009	0.009	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.698	-0.818	32.915	-0.216	-0.216	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.022	-0.014	31.420	0.008	0.008	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.885	-0.904	35.078	-0.175	-0.175	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.009	0.006	37.438	0.013	0.013	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.049	-0.057	37.614	0.018	0.018	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.057	0.018	36.676	-0.013	-0.013	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.054	-0.006	30.832	0.007	0.007	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.086	0.034	34.672	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.061	-0.009	36.252	0.004	0.004	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.017	-0.016	34.791	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.014	0.004	40.306	0.003	0.003	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.695	-0.774	41.786	-0.151	-0.151	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.889	0.961	43.180	0.119	0.119	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.008	0.014	44.576	-0.009	-0.009	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.015	-0.022	44.892	0.008	0.008	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.009	0.007	44.274	-0.007	-0.007	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.007	0.001	41.070	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.015	-0.004	38.958	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.009	0.019	34.634	0.003	0.003	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.000	0.000	36.481	0.008	0.008	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.024	-0.024	33.915	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.774	-0.876	28.781	-0.246	-0.246	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.058	-0.054	29.493	0.010	0.010	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.024	-0.010	23.317	-0.025	-0.025	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.010	-0.005	22.392	0.023	0.023	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.017	-0.026	22.016	-0.028	-0.028	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.030	0.012	20.463	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.003	-0.010	18.272	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.004	0.023	17.071	-0.050	-0.050	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.004	-0.008	17.043	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.011	0.008	15.002	0.024	0.024	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.001	0.003	12.509	0.010	0.010	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.024	0.009	12.321	-0.016	-0.016	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.013	-0.039	12.787	0.071	0.071	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.015	0.011	8.766	0.116	0.116	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.010	-0.012	7.955	-0.012	-0.012	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.004	0.008	9.041	0.259	0.259	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.054	-0.017	5.579	0.356	0.356	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.066	-0.044	3.551	-1.146	-0.394	0.022	-0.294	-0.480	-0.002
215	B	215	GLY	0	-0.014	0.001	5.548	0.335	0.335	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.868	-0.942	7.961	-0.025	-0.025	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.973	0.960	10.428	-0.799	-0.799	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.061	-0.020	13.644	-0.025	-0.025	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.026	0.012	13.234	-0.027	-0.027	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.010	0.008	14.993	-0.024	-0.024	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.010	-0.010	18.821	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.941	0.975	22.461	-0.174	-0.174	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.020	-0.002	25.147	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	224	THR	0	-0.008	-0.012	25.440	0.005	0.005	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.104	-0.067	27.251	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.024	-0.059	29.403	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.085	0.038	28.230	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.006	0.012	30.871	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.736	-0.813	32.220	0.000	0.000	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.019	0.013	24.804	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.051	0.005	29.894	-0.016	-0.016	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.023	0.008	31.507	-0.007	-0.007	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.002	-0.007	29.207	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	234	ALA	0	-0.008	-0.014	28.769	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.019	0.007	29.973	-0.010	-0.010	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.889	0.968	33.346	0.068	0.068	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.036	-0.041	29.118	0.004	0.004	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.014	0.014	29.892	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	239	TYR	0	-0.008	-0.019	23.112	-0.024	-0.024	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.866	-0.891	27.026	-0.157	-0.157	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.015	0.001	28.185	0.007	0.007	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.021	-0.008	23.842	-0.014	-0.014	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.021	-0.055	27.683	0.015	0.015	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.004	-0.025	27.406	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.790	-0.874	27.282	-0.120	-0.120	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.009	0.002	23.810	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.028	-0.014	22.744	-0.010	-0.010	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.848	-0.916	22.890	-0.065	-0.065	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.052	-0.021	19.837	-0.006	-0.006	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.047	-0.025	17.526	-0.031	-0.031	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.036	0.027	18.417	0.031	0.031	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.029	-0.029	16.318	0.046	0.046	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.008	-0.006	12.891	0.046	0.046	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.035	-0.013	15.098	0.076	0.076	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.016	0.001	17.763	0.061	0.061	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.037	-0.003	10.264	0.238	0.238	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.029	-0.047	12.262	0.057	0.057	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.039	-0.001	14.527	0.059	0.059	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.002	0.016	16.723	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.032	0.042	18.834	-0.043	-0.043	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.078	0.054	20.463	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.064	0.023	21.931	-0.006	-0.006	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.853	-0.923	21.522	0.166	0.166	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.028	0.027	15.452	0.009	0.009	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.092	-0.037	20.735	-0.026	-0.026	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.005	0.002	23.636	-0.009	-0.009	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.029	-0.002	19.978	0.014	0.014	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.028	-0.021	20.970	-0.010	-0.010	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.852	0.929	22.534	-0.024	-0.024	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.934	-0.981	24.139	0.032	0.032	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.059	-0.037	18.987	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.024	0.000	23.598	-0.012	-0.012	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.087	-0.027	26.352	0.002	0.002	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.053	-0.015	26.029	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.066	0.042	24.255	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.042	-0.008	17.425	0.036	0.036	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.017	-0.019	22.554	0.009	0.009	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.031	0.022	22.333	0.015	0.015	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.831	0.910	18.798	-0.039	-0.039	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.010	-0.009	14.485	-0.027	-0.027	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.007	0.008	12.859	0.078	0.078	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.010	0.006	7.494	-0.123	-0.123	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.041	-0.014	10.578	-0.152	-0.152	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.030	-0.033	12.680	0.023	0.023	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.019	0.001	15.762	0.066	0.066	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.056	-0.025	18.732	0.052	0.052	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.002	-0.007	18.241	-0.030	-0.030	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.834	-0.892	15.115	-0.583	-0.583	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.721	-0.812	17.791	-0.347	-0.347	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.753	-0.839	18.223	-0.452	-0.452	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.023	-0.016	12.324	-0.085	-0.085	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.016	0.009	15.833	0.080	0.080	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.057	0.006	15.127	-0.090	-0.090	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.032	0.014	14.522	-0.042	-0.042	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.734	-0.819	13.681	-0.912	-0.912	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.006	0.003	9.771	-0.260	-0.260	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.018	0.007	9.815	-0.219	-0.219	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.893	0.972	10.607	0.993	0.993	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.019	-0.007	7.094	-0.600	-0.600	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.095	-0.050	5.891	-0.963	-0.963	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.072	-0.066	6.954	0.505	0.505	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.042	-0.009	8.287	0.148	0.148	0.000	0.000	0.000	0.000
303	B	303	VAL	-1	-0.976	-0.967	8.852	-0.911	-0.911	0.000	0.000	0.000	0.000
304	B	407	HOH	0	-0.030	-0.025	39.426	0.001	0.001	0.000	0.000	0.000	0.000
305	B	408	HOH	0	-0.042	-0.041	19.867	-0.026	-0.026	0.000	0.000	0.000	0.000
306	B	410	HOH	0	-0.007	-0.011	28.467	0.001	0.001	0.000	0.000	0.000	0.000
307	B	411	HOH	0	-0.021	-0.029	28.913	0.004	0.004	0.000	0.000	0.000	0.000
308	B	412	HOH	0	-0.015	-0.028	32.154	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	413	HOH	0	-0.022	-0.019	14.036	-0.025	-0.025	0.000	0.000	0.000	0.000
310	B	416	HOH	0	-0.021	-0.017	18.808	-0.034	-0.034	0.000	0.000	0.000	0.000
311	B	419	HOH	0	0.007	-0.003	37.234	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	420	HOH	0	0.002	-0.001	28.677	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	422	HOH	0	-0.023	-0.027	16.077	-0.050	-0.050	0.000	0.000	0.000	0.000
314	B	424	HOH	0	-0.035	-0.045	23.947	0.006	0.006	0.000	0.000	0.000	0.000
315	B	425	HOH	0	-0.023	-0.033	32.973	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	428	HOH	0	-0.017	-0.023	46.229	0.001	0.001	0.000	0.000	0.000	0.000
317	B	432	HOH	0	-0.022	-0.022	2.804	-3.376	-2.023	0.839	-1.052	-1.140	-0.013
318	B	434	HOH	0	-0.004	-0.009	28.096	0.003	0.003	0.000	0.000	0.000	0.000
319	B	435	HOH	0	-0.039	-0.032	36.014	-0.003	-0.003	0.000	0.000	0.000	0.000
320	B	438	HOH	0	-0.015	-0.041	16.566	-0.031	-0.031	0.000	0.000	0.000	0.000
321	B	439	HOH	0	-0.033	-0.032	33.583	0.002	0.002	0.000	0.000	0.000	0.000
322	B	442	HOH	0	0.025	0.016	13.055	-0.104	-0.104	0.000	0.000	0.000	0.000
323	B	444	HOH	0	-0.002	-0.013	35.137	0.003	0.003	0.000	0.000	0.000	0.000
324	B	445	HOH	0	-0.009	-0.010	25.602	0.013	0.013	0.000	0.000	0.000	0.000
325	B	447	HOH	0	-0.030	-0.027	29.675	0.005	0.005	0.000	0.000	0.000	0.000
326	B	449	HOH	0	-0.038	-0.037	27.192	0.003	0.003	0.000	0.000	0.000	0.000
327	B	450	HOH	0	-0.015	-0.020	21.566	0.024	0.024	0.000	0.000	0.000	0.000
328	B	451	HOH	0	0.017	0.010	16.498	0.032	0.032	0.000	0.000	0.000	0.000
329	B	453	HOH	0	-0.038	-0.039	41.024	0.000	0.000	0.000	0.000	0.000	0.000
330	B	458	HOH	0	-0.005	-0.009	45.680	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	461	HOH	0	0.028	0.015	33.001	-0.006	-0.006	0.000	0.000	0.000	0.000
332	B	463	HOH	0	0.001	0.002	33.269	-0.002	-0.002	0.000	0.000	0.000	0.000
333	B	465	HOH	0	-0.010	-0.036	43.313	0.002	0.002	0.000	0.000	0.000	0.000
334	B	468	HOH	0	-0.011	-0.008	14.225	-0.077	-0.077	0.000	0.000	0.000	0.000
335	B	476	HOH	0	-0.013	-0.028	45.846	0.002	0.002	0.000	0.000	0.000	0.000
336	B	478	HOH	0	0.028	0.012	29.621	0.000	0.000	0.000	0.000	0.000	0.000
337	B	483	HOH	0	-0.036	-0.035	34.415	-0.007	-0.007	0.000	0.000	0.000	0.000
338	B	498	HOH	0	0.054	0.034	15.821	-0.066	-0.066	0.000	0.000	0.000	0.000

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