FMO DATABASE

FMODB ID: GQ3L1

Calculation Name: 7KHP-B-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7KHP

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	359
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4497874.898795
FMO2-HF: Nuclear repulsion	4371779.95693
FMO2-HF: Total energy	-126094.941865
FMO2-MP2: Total energy	-126449.466507

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.
-7.589	-5.358	2.789	-2.686	-2.332	-0.013

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 : -0.002 / q_NPA : -0.004

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	0.016	-0.003	3.805	-3.305	-1.658	0.000	-0.879	-0.768	0.005
4	B	4	ARG	1	0.944	0.962	6.553	1.577	1.577	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.888	0.962	9.671	0.401	0.401	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.032	-0.002	8.242	0.065	0.065	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.034	0.018	13.222	0.081	0.081	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.018	-0.001	15.570	-0.134	-0.134	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.008	-0.013	16.221	0.057	0.057	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.028	-0.002	18.836	0.013	0.013	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.041	0.029	22.318	0.039	0.039	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.892	0.933	22.525	0.466	0.466	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.020	0.016	25.027	0.028	0.028	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.835	-0.903	24.261	-0.365	-0.365	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.029	-0.002	28.389	0.022	0.022	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.025	-0.006	30.290	0.020	0.020	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.025	0.023	30.443	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.010	0.006	33.330	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.046	0.029	36.907	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.018	-0.020	39.195	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.002	-0.004	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.078	-0.037	45.131	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.030	0.024	48.096	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.006	-0.009	48.981	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.037	0.003	44.119	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.002	-0.016	40.641	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.065	-0.021	38.535	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.025	-0.018	34.662	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.011	-0.002	36.721	0.006	0.006	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.015	-0.005	31.169	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.024	-0.019	35.092	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.005	-0.001	32.111	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.734	-0.849	36.110	-0.178	-0.178	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.849	-0.893	38.593	-0.137	-0.137	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.018	-0.007	40.003	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	-0.005	38.720	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.012	-0.008	36.813	0.011	0.011	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.030	0.004	37.771	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.046	0.033	37.354	0.006	0.006	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.827	0.888	40.025	0.118	0.118	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.038	-0.034	39.612	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.040	0.018	42.874	0.005	0.005	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.051	-0.033	44.605	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.100	-0.043	47.164	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.020	-0.007	48.565	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.069	0.002	48.352	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.964	-0.977	49.333	-0.067	-0.067	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.816	-0.888	50.778	-0.081	-0.081	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.026	-0.009	44.386	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.017	0.024	48.826	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.069	-0.039	51.195	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.029	0.051	48.187	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.017	0.012	51.396	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.038	-0.037	45.705	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.906	-0.948	50.615	-0.085	-0.085	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.890	-0.935	52.996	-0.071	-0.071	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.074	-0.049	51.242	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.049	-0.023	48.962	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.004	0.003	52.323	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.904	0.955	55.872	0.075	0.075	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.880	0.966	51.100	0.092	0.092	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.016	-0.003	54.299	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.003	-0.005	51.095	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.039	0.011	50.890	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.041	-0.006	52.113	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.021	0.014	46.594	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.003	0.021	46.058	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.038	0.016	41.491	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.009	0.007	41.768	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.085	0.046	38.127	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.006	0.004	37.689	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.053	-0.035	38.392	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.003	0.012	41.384	0.008	0.008	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.002	-0.004	42.651	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.006	-0.001	40.527	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.956	0.990	45.077	0.098	0.098	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.040	0.019	46.084	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.094	-0.064	48.376	0.007	0.007	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.002	-0.002	49.051	0.005	0.005	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.864	0.935	47.618	0.093	0.093	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.001	0.015	46.740	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.025	0.024	45.604	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.011	0.012	40.826	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.020	-0.012	41.365	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.022	-0.011	40.343	0.007	0.007	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.002	0.008	37.721	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.035	-0.018	41.106	0.008	0.008	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.867	0.929	40.518	0.142	0.142	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.011	-0.021	42.877	0.009	0.009	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.890	0.942	43.501	0.116	0.116	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.013	-0.015	42.300	0.006	0.006	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.884	-0.947	45.584	-0.118	-0.118	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.050	-0.020	41.867	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.013	-0.006	40.285	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.015	-0.027	33.859	0.004	0.004	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.018	0.004	36.408	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.861	0.930	31.326	0.213	0.213	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.003	-0.004	31.363	-0.016	-0.016	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.059	-0.015	27.902	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.911	0.923	27.388	0.311	0.311	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.068	-0.051	28.381	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.900	0.949	26.195	0.340	0.340	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.002	0.004	30.146	-0.018	-0.018	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.009	0.003	27.054	0.008	0.008	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.826	0.887	30.550	0.171	0.171	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.029	-0.018	25.578	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.006	-0.012	26.983	0.030	0.030	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.025	0.006	26.417	-0.022	-0.022	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.005	-0.006	23.622	0.007	0.007	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.010	0.001	21.698	-0.034	-0.034	0.000	0.000	0.000	0.000
111	B	111	THR	0	0.003	0.000	17.481	0.034	0.034	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.019	-0.005	20.682	0.007	0.007	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.011	0.007	19.008	-0.036	-0.036	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.013	0.010	21.278	0.037	0.037	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.000	0.011	23.747	-0.029	-0.029	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.060	0.043	25.804	0.029	0.029	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.074	-0.025	28.205	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.013	-0.005	30.514	0.014	0.014	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.005	-0.010	34.416	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.011	0.021	35.106	0.005	0.005	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.024	-0.025	32.331	-0.010	-0.010	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.008	-0.005	26.830	0.002	0.002	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.055	-0.034	27.982	0.005	0.005	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.032	0.014	23.845	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.041	-0.024	19.310	0.014	0.014	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.006	-0.009	19.579	-0.028	-0.028	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.024	0.012	16.264	0.036	0.036	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.016	0.002	19.135	0.029	0.029	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.053	0.026	20.945	-0.032	-0.032	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.003	0.032	22.605	0.031	0.031	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.703	0.811	23.332	0.218	0.218	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.023	0.007	26.611	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.035	0.008	29.579	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.001	-0.009	30.949	0.006	0.006	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.035	-0.015	30.709	0.003	0.003	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.008	-0.001	26.329	-0.015	-0.015	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.901	0.957	25.151	0.218	0.218	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.021	0.018	25.202	-0.027	-0.027	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.003	0.002	26.357	0.022	0.022	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.007	0.000	28.099	-0.021	-0.021	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.069	0.054	31.359	0.014	0.014	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.068	0.028	34.564	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.023	0.020	37.072	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.021	0.007	32.398	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.023	0.008	33.690	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.031	-0.008	35.109	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.042	-0.020	29.765	-0.010	-0.010	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.021	-0.021	28.325	0.009	0.009	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.012	-0.012	25.708	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.041	-0.043	21.634	0.023	0.023	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.036	0.014	20.332	-0.086	-0.086	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.029	-0.011	19.791	0.043	0.043	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.789	-0.875	19.713	-0.448	-0.448	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.000	0.003	20.236	0.050	0.050	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.856	-0.909	20.902	-0.379	-0.379	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.035	-0.020	23.423	0.033	0.033	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.002	0.004	24.420	-0.030	-0.030	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.018	-0.016	25.075	0.049	0.049	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.062	0.030	26.062	-0.028	-0.028	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.007	0.030	26.166	0.007	0.007	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.007	0.018	28.183	0.015	0.015	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.015	0.039	30.012	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.024	0.014	31.457	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.002	0.001	33.215	0.015	0.015	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.035	-0.014	35.641	0.010	0.010	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.843	-0.906	34.198	-0.163	-0.163	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.024	-0.006	35.183	0.010	0.010	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.030	0.000	36.718	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.043	-0.017	34.477	0.003	0.003	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.029	0.023	33.558	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.040	-0.008	30.277	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.050	-0.043	30.292	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.050	0.017	31.937	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.021	-0.009	33.534	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.032	-0.003	34.341	0.007	0.007	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.703	-0.832	32.578	-0.195	-0.195	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.001	-0.018	31.579	0.009	0.009	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.910	-0.928	34.943	-0.157	-0.157	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.005	0.011	37.193	0.011	0.011	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.002	-0.008	37.480	0.017	0.017	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.076	0.013	36.417	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.075	-0.003	30.496	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.054	0.018	34.453	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.068	-0.025	36.213	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.016	0.000	34.903	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.026	0.012	40.142	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.722	-0.784	41.637	-0.120	-0.120	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.879	0.931	43.098	0.084	0.084	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.021	-0.005	44.414	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.006	-0.014	45.756	0.007	0.007	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.002	0.002	45.140	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.022	0.015	41.074	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.021	-0.001	39.616	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.024	0.020	34.549	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.007	0.002	36.464	0.007	0.007	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.027	-0.009	34.072	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.834	-0.897	28.653	-0.176	-0.176	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.021	-0.039	29.632	0.008	0.008	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.027	-0.016	23.601	-0.017	-0.017	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.036	-0.008	22.324	0.010	0.010	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.018	-0.013	22.028	-0.018	-0.018	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.034	0.020	20.370	0.002	0.002	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.016	-0.015	18.081	-0.028	-0.028	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.023	0.024	17.298	-0.027	-0.027	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.019	-0.017	17.531	0.011	0.011	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.021	0.016	14.831	0.014	0.014	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.012	-0.001	12.808	-0.018	-0.018	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.025	0.018	12.786	0.027	0.027	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.003	-0.030	13.234	0.065	0.065	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.038	0.010	9.289	0.039	0.039	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.028	-0.014	8.612	0.108	0.108	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.008	-0.011	9.653	0.210	0.210	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.035	-0.008	6.072	0.202	0.202	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.122	-0.064	4.086	-0.017	0.211	0.000	-0.044	-0.183	0.000
215	B	215	GLY	0	-0.002	0.000	6.093	0.464	0.464	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.833	-0.920	9.118	0.379	0.379	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.983	0.980	11.450	-0.757	-0.757	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.088	-0.038	15.028	-0.042	-0.042	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.038	0.018	14.368	-0.024	-0.024	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.005	0.015	15.949	-0.033	-0.033	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.033	-0.031	19.824	0.012	0.012	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.937	0.966	23.388	-0.158	-0.158	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.012	0.001	25.582	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.051	0.007	25.879	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.036	0.002	27.488	0.006	0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.034	-0.024	29.503	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.049	0.010	28.363	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.021	0.013	31.129	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.807	-0.879	32.854	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.042	0.030	25.239	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.040	0.005	30.033	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.026	-0.001	31.797	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.016	-0.010	30.238	0.001	0.001	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.012	-0.006	28.821	0.001	0.001	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.037	0.003	30.062	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.868	0.961	33.345	0.016	0.016	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.028	-0.023	29.148	0.006	0.006	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.012	0.006	29.821	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	239	TYR	0	-0.002	-0.009	23.284	-0.016	-0.016	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.859	-0.887	27.063	-0.131	-0.131	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.033	0.023	28.293	0.005	0.005	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.029	-0.002	23.713	-0.018	-0.018	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.018	-0.004	27.688	0.015	0.015	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.058	0.005	27.450	0.002	0.002	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.874	-0.937	26.345	-0.221	-0.221	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.051	0.026	23.827	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.031	-0.021	22.674	-0.015	-0.015	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.930	-0.952	22.979	-0.186	-0.186	0.000	0.000	0.000	0.000
249	B	249	ILE	0	0.001	0.004	19.462	-0.019	-0.019	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.016	0.007	17.590	-0.048	-0.048	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.029	0.024	18.425	0.013	0.013	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.038	-0.029	15.911	0.019	0.019	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.008	0.019	11.831	0.007	0.007	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.044	-0.022	15.070	0.059	0.059	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.017	0.003	17.878	0.044	0.044	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.021	-0.013	9.948	0.037	0.037	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.061	-0.049	12.456	0.084	0.084	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.008	0.014	14.964	0.057	0.057	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.025	0.009	15.861	0.018	0.018	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.058	0.059	19.355	-0.043	-0.043	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.047	0.018	20.988	0.010	0.010	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.017	-0.014	22.449	0.004	0.004	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.779	-0.880	22.116	0.031	0.031	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.013	0.008	15.958	0.028	0.028	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.075	-0.044	21.054	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.003	0.002	24.093	0.001	0.001	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.002	0.003	20.779	0.011	0.011	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.018	0.000	21.500	0.007	0.007	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.849	0.916	23.186	0.002	0.002	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.913	-0.948	24.403	0.083	0.083	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.022	0.007	19.880	0.003	0.003	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.074	-0.031	24.545	0.000	0.000	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.084	-0.040	27.013	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.069	-0.036	27.331	-0.007	-0.007	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.002	0.021	26.366	0.003	0.003	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.006	-0.017	19.223	0.001	0.001	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.037	-0.024	22.693	0.012	0.012	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.008	0.001	23.474	0.017	0.017	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.874	0.951	15.035	-0.375	-0.375	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.051	-0.025	14.717	-0.023	-0.023	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.031	0.014	13.354	0.075	0.075	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.013	-0.002	8.173	-0.047	-0.047	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.016	-0.001	11.119	-0.096	-0.096	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.012	-0.014	13.523	-0.034	-0.034	0.000	0.000	0.000	0.000
285	B	285	ALA	0	-0.034	-0.024	16.228	0.046	0.046	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.016	-0.003	19.387	0.012	0.012	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.009	0.000	18.393	-0.011	-0.011	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.803	-0.837	15.095	-0.317	-0.317	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.740	-0.823	17.902	-0.250	-0.250	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.744	-0.837	18.211	-0.330	-0.330	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.013	-0.013	11.904	-0.082	-0.082	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.014	-0.009	15.375	0.057	0.057	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.052	0.000	14.406	-0.088	-0.088	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.023	0.014	13.670	-0.066	-0.066	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.772	-0.836	12.466	-0.895	-0.895	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.004	0.008	9.552	-0.310	-0.310	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.016	0.014	8.663	-0.271	-0.271	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.934	0.975	9.244	1.068	1.068	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.005	0.002	5.665	-0.571	-0.571	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.025	-0.002	4.480	-1.584	-1.439	-0.001	-0.021	-0.122	0.000
301	B	301	SER	0	-0.076	-0.034	5.629	0.265	0.265	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.019	0.019	8.027	0.206	0.206	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.029	-0.021	9.437	-0.049	-0.049	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.029	-0.026	12.944	0.024	0.024	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.056	-0.026	13.473	0.002	0.002	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.869	-0.916	18.286	0.017	0.017	0.000	0.000	0.000	0.000
307	B	501	HOH	0	-0.043	-0.039	16.320	0.021	0.021	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.012	-0.016	50.657	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	503	HOH	0	-0.009	-0.012	28.912	0.000	0.000	0.000	0.000	0.000	0.000
310	B	504	HOH	0	-0.024	-0.032	33.140	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.020	-0.031	15.981	0.012	0.012	0.000	0.000	0.000	0.000
312	B	507	HOH	0	-0.008	-0.024	25.041	-0.004	-0.004	0.000	0.000	0.000	0.000
313	B	508	HOH	0	-0.015	-0.014	38.067	0.001	0.001	0.000	0.000	0.000	0.000
314	B	509	HOH	0	-0.004	-0.038	43.026	0.002	0.002	0.000	0.000	0.000	0.000
315	B	510	HOH	0	0.007	-0.023	17.670	-0.024	-0.024	0.000	0.000	0.000	0.000
316	B	511	HOH	0	-0.041	-0.036	19.693	-0.014	-0.014	0.000	0.000	0.000	0.000
317	B	512	HOH	0	-0.058	-0.042	34.925	-0.003	-0.003	0.000	0.000	0.000	0.000
318	B	513	HOH	0	-0.012	-0.016	33.277	-0.003	-0.003	0.000	0.000	0.000	0.000
319	B	514	HOH	0	-0.044	-0.051	24.024	0.008	0.008	0.000	0.000	0.000	0.000
320	B	515	HOH	0	-0.016	-0.029	35.022	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	517	HOH	0	-0.060	-0.049	31.106	0.003	0.003	0.000	0.000	0.000	0.000
322	B	518	HOH	0	0.020	0.001	38.199	0.003	0.003	0.000	0.000	0.000	0.000
323	B	520	HOH	0	-0.020	-0.025	28.980	0.002	0.002	0.000	0.000	0.000	0.000
324	B	521	HOH	0	-0.020	-0.012	36.558	-0.003	-0.003	0.000	0.000	0.000	0.000
325	B	522	HOH	0	-0.014	-0.010	18.298	-0.026	-0.026	0.000	0.000	0.000	0.000
326	B	523	HOH	0	-0.015	-0.018	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	524	HOH	0	-0.019	-0.041	16.550	-0.022	-0.022	0.000	0.000	0.000	0.000
328	B	525	HOH	0	-0.032	-0.037	31.280	0.006	0.006	0.000	0.000	0.000	0.000
329	B	527	HOH	0	-0.023	-0.027	15.545	-0.028	-0.028	0.000	0.000	0.000	0.000
330	B	528	HOH	0	-0.010	-0.002	43.851	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	529	HOH	0	-0.012	-0.015	21.466	0.021	0.021	0.000	0.000	0.000	0.000
332	B	530	HOH	0	-0.066	-0.039	23.160	0.009	0.009	0.000	0.000	0.000	0.000
333	B	531	HOH	0	0.000	-0.002	29.105	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	532	HOH	0	-0.012	-0.012	32.857	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	534	HOH	0	0.059	0.039	32.223	0.001	0.001	0.000	0.000	0.000	0.000
336	B	535	HOH	0	-0.014	-0.013	44.219	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	537	HOH	0	-0.044	-0.043	40.931	0.000	0.000	0.000	0.000	0.000	0.000
338	B	538	HOH	0	-0.010	-0.013	15.405	0.005	0.005	0.000	0.000	0.000	0.000
339	B	539	HOH	0	-0.048	-0.031	2.434	-3.336	-3.125	2.790	-1.742	-1.259	-0.018
340	B	540	HOH	0	0.001	0.000	9.681	0.056	0.056	0.000	0.000	0.000	0.000
341	B	541	HOH	0	0.006	-0.007	35.740	-0.005	-0.005	0.000	0.000	0.000	0.000
342	B	542	HOH	0	-0.037	-0.031	35.190	0.005	0.005	0.000	0.000	0.000	0.000
343	B	543	HOH	0	0.018	0.008	33.985	0.001	0.001	0.000	0.000	0.000	0.000
344	B	544	HOH	0	0.029	0.017	25.424	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	545	HOH	0	-0.038	-0.030	15.082	0.032	0.032	0.000	0.000	0.000	0.000
346	B	546	HOH	0	-0.006	-0.008	13.681	-0.054	-0.054	0.000	0.000	0.000	0.000
347	B	547	HOH	0	-0.006	-0.009	34.451	-0.002	-0.002	0.000	0.000	0.000	0.000
348	B	548	HOH	0	-0.004	-0.007	37.824	0.000	0.000	0.000	0.000	0.000	0.000
349	B	551	HOH	0	-0.014	-0.021	18.631	0.018	0.018	0.000	0.000	0.000	0.000
350	B	553	HOH	0	-0.010	-0.016	25.801	-0.005	-0.005	0.000	0.000	0.000	0.000
351	B	555	HOH	0	0.001	-0.001	51.766	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	558	HOH	0	0.005	0.001	36.080	0.000	0.000	0.000	0.000	0.000	0.000
353	B	559	HOH	0	0.012	0.007	33.717	0.002	0.002	0.000	0.000	0.000	0.000
354	B	560	HOH	0	0.002	0.001	32.870	-0.003	-0.003	0.000	0.000	0.000	0.000
355	B	561	HOH	0	0.005	0.001	45.264	0.002	0.002	0.000	0.000	0.000	0.000
356	B	562	HOH	0	-0.036	-0.023	8.592	0.127	0.127	0.000	0.000	0.000	0.000
357	B	563	HOH	0	0.048	0.039	32.335	0.001	0.001	0.000	0.000	0.000	0.000
358	B	565	HOH	0	-0.027	-0.019	37.216	0.001	0.001	0.000	0.000	0.000	0.000
359	B	566	HOH	0	-0.014	-0.024	25.697	-0.008	-0.008	0.000	0.000	0.000	0.000

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