FMO DATABASE

FMODB ID: Z288N

Calculation Name: 7K3T-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7K3T

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4390824.829929
FMO2-HF: Nuclear repulsion	4267162.864785
FMO2-HF: Total energy	-123661.965144
FMO2-MP2: Total energy	-124010.238366

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.692	-0.826	0.601	-2.12	-2.347	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.026	-0.025	3.866	-2.247	-0.454	-0.010	-1.001	-0.781	0.005
4	A	4	ARG	1	0.935	0.957	6.744	1.456	1.456	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.859	0.941	9.903	0.437	0.437	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	-0.014	8.603	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.026	13.357	0.070	0.070	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.023	-0.024	15.673	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.003	16.154	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.029	-0.013	18.631	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.032	22.029	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.823	0.878	22.599	0.315	0.315	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.011	25.128	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.848	-0.906	23.833	-0.308	-0.308	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.032	28.058	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.027	-0.015	30.044	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.017	30.264	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	0.005	33.138	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	-0.009	36.732	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.017	39.096	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.006	-0.021	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.028	-0.002	44.979	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	0.006	47.914	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.017	49.068	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.002	43.726	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	0.008	40.548	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.013	38.445	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.036	34.719	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.019	36.730	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.005	31.151	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.040	-0.026	34.961	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	-0.002	31.972	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.882	36.019	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.836	-0.898	38.566	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.007	40.027	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.003	38.639	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.016	0.015	36.713	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.006	37.639	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	0.019	37.482	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.848	0.899	40.078	0.085	0.085	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.052	-0.062	39.485	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.025	42.798	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.051	-0.031	44.374	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.100	-0.039	46.703	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.019	-0.008	47.713	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	-0.025	47.486	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.933	-0.964	48.464	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.787	-0.873	50.195	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	0.003	43.436	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.016	47.790	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.084	-0.059	50.050	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.044	47.703	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.014	50.950	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.035	45.380	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.865	-0.943	50.538	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.896	-0.939	52.922	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.050	-0.039	51.042	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	0.000	49.231	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.005	0.002	52.398	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.944	55.490	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.959	50.661	0.070	0.070	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	-0.006	53.859	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.057	0.034	50.970	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.051	0.047	50.581	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.038	-0.029	51.806	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.014	46.292	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.039	-0.012	46.565	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.033	0.022	41.250	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.042	-0.027	41.207	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.082	0.042	37.901	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.006	37.215	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.012	37.891	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	-0.009	40.890	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.032	0.030	42.291	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.009	40.236	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.926	0.967	44.852	0.079	0.079	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.020	46.069	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.039	48.330	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.013	49.116	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	-0.015	47.549	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.037	-0.001	46.661	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.019	45.752	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.032	0.027	40.887	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.019	41.404	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	-0.020	40.528	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.018	37.874	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.007	41.262	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.882	0.938	41.223	0.085	0.085	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.018	42.755	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.922	43.497	0.086	0.086	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	-0.009	42.154	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.879	-0.938	45.443	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.051	-0.028	41.728	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	-0.001	39.923	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.014	33.731	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	-0.004	36.289	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.879	0.944	31.261	0.179	0.179	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.003	0.010	31.287	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.034	-0.002	27.949	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.870	0.908	27.864	0.194	0.194	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.049	28.600	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.968	26.832	0.192	0.192	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.014	30.307	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.008	27.380	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.870	0.916	30.857	0.107	0.107	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.064	-0.027	25.785	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.071	0.028	27.601	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.026	-0.029	26.946	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.015	24.175	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.021	20.273	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.045	17.960	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.007	0.007	20.999	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.018	19.115	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.001	21.386	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.024	23.698	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.042	25.798	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	-0.009	28.169	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.027	30.633	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.002	34.478	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.022	35.189	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.022	32.640	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.020	27.332	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.033	28.008	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.010	23.970	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.018	19.451	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.002	19.565	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.032	0.023	16.309	0.030	0.030	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.053	-0.008	19.336	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.012	21.190	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.033	23.116	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.743	0.817	23.166	0.163	0.163	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.021	0.010	26.988	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.008	29.961	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.014	31.337	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.012	31.369	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.009	26.858	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.902	0.958	25.850	0.152	0.152	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.004	0.002	25.579	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.056	-0.041	26.633	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.024	28.367	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.048	31.672	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.035	0.012	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.048	0.018	37.193	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.012	32.270	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.028	-0.001	33.613	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.015	35.178	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.020	29.743	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.015	28.278	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.039	-0.025	25.786	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.035	21.737	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.007	20.466	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.013	19.971	0.032	0.032	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.955	19.618	-0.287	-0.287	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.045	0.001	19.665	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.788	-0.887	20.970	-0.231	-0.231	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.050	-0.017	24.073	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.019	-0.010	24.374	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.008	25.059	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.013	26.085	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.025	26.304	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.005	0.018	28.290	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.038	30.134	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.011	31.499	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.017	0.008	33.268	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.010	0.005	35.981	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.860	-0.910	34.422	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.052	-0.020	36.120	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.026	0.004	37.847	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.024	36.140	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.019	34.667	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	-0.001	31.100	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.033	30.589	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.013	32.368	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.008	33.762	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.003	34.504	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.849	32.743	-0.130	-0.130	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.015	31.614	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.984	-0.981	35.044	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.000	37.296	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.013	37.720	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.002	36.563	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.084	-0.032	30.626	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.064	0.020	34.758	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.022	36.525	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.048	-0.014	35.030	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.008	39.854	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.811	41.459	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.886	0.953	42.807	0.063	0.063	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.020	-0.006	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.015	-0.008	44.813	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.019	-0.003	44.393	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.010	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	0.012	40.054	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.019	35.012	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.005	-0.002	36.571	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.009	32.541	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.890	28.597	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.047	29.156	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.031	-0.017	22.860	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.006	-0.005	22.416	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.022	21.731	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.003	20.601	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.005	18.342	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.020	16.864	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.009	16.389	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.022	15.024	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.006	12.155	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	0.004	11.597	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.037	11.895	0.070	0.070	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.023	8.488	0.076	0.076	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.012	7.061	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	0.005	7.803	0.267	0.267	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.035	-0.022	5.120	0.311	0.311	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.024	2.695	-3.638	-1.553	0.613	-1.116	-1.582	-0.014
215	A	215	GLY	0	0.023	0.023	4.185	1.016	0.987	-0.001	0.000	0.030	0.000
216	A	216	ASP	-1	-0.836	-0.901	7.003	0.494	0.494	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.931	0.930	9.809	-1.149	-1.149	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.059	-0.036	12.645	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.048	0.026	12.382	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.012	13.822	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.001	17.677	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.949	0.972	21.407	-0.198	-0.198	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.020	23.911	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.009	24.091	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.047	25.617	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.001	-0.003	28.175	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.037	27.058	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.006	29.739	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.840	-0.896	30.687	0.036	0.036	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.024	24.329	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.025	0.001	28.923	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.006	30.822	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.005	-0.003	28.405	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	-0.006	28.050	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.009	0.002	29.169	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.972	32.322	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.028	28.115	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.004	29.055	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.002	22.383	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.869	-0.895	26.774	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.023	-0.009	27.691	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.006	23.447	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.051	0.005	27.416	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.014	-0.041	27.180	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.916	27.266	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	-0.001	23.791	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.039	-0.018	22.724	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.825	-0.900	22.701	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.055	-0.026	20.075	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.019	17.409	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.028	18.206	0.017	0.017	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.016	16.343	0.025	0.025	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.000	0.005	12.102	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.022	14.411	0.052	0.052	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.011	16.993	0.036	0.036	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.077	-0.028	10.953	0.108	0.108	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.050	10.944	0.065	0.065	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.042	0.044	13.368	0.047	0.047	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	-0.002	14.103	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.056	17.613	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.027	19.889	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.019	20.993	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.812	-0.892	20.657	0.122	0.122	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.020	14.244	0.014	0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.043	19.365	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.021	22.475	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.020	18.768	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.042	-0.018	20.058	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.936	21.367	-0.050	-0.050	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.839	-0.929	23.336	0.075	0.075	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.016	-0.004	17.905	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.018	22.558	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.113	-0.050	25.387	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.046	25.223	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.011	24.410	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.015	16.866	0.021	0.021	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.016	21.390	0.036	0.036	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.011	22.672	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.869	0.946	17.669	-0.166	-0.166	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.016	-0.020	15.075	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.001	0.015	12.111	0.084	0.084	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	-0.007	6.991	-0.114	-0.114	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	0.007	10.412	-0.130	-0.130	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.010	13.125	-0.035	-0.035	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.009	15.904	0.056	0.056	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.009	18.643	0.015	0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	0.000	17.854	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.870	14.626	-0.371	-0.371	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.707	-0.804	17.213	-0.173	-0.173	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.763	-0.870	18.222	-0.247	-0.247	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	-0.005	11.833	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.018	0.018	15.876	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.002	15.321	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.015	14.773	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.825	13.661	-0.504	-0.504	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.013	10.125	-0.155	-0.155	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.046	0.020	9.746	-0.132	-0.132	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.873	0.955	10.479	0.509	0.509	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.016	6.783	-0.356	-0.356	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.050	-0.022	5.559	-0.534	-0.534	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.053	6.282	0.186	0.186	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.013	8.689	0.074	0.074	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.046	-0.027	9.104	0.135	0.135	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.032	-0.015	12.695	-0.075	-0.075	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.040	-0.026	14.638	0.052	0.052	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.838	-0.876	18.373	-0.301	-0.301	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.046	-0.031	4.645	0.489	0.506	-0.001	-0.003	-0.014	0.000
308	A	534	HOH	0	-0.029	-0.040	31.421	0.004	0.004	0.000	0.000	0.000	0.000
309	A	555	HOH	0	-0.026	-0.035	46.964	0.001	0.001	0.000	0.000	0.000	0.000
310	A	559	HOH	0	-0.010	-0.026	28.970	0.003	0.003	0.000	0.000	0.000	0.000
311	A	561	HOH	0	-0.027	-0.050	16.405	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	583	HOH	0	-0.036	-0.045	24.363	0.004	0.004	0.000	0.000	0.000	0.000
313	A	585	HOH	0	-0.002	-0.002	48.687	0.000	0.000	0.000	0.000	0.000	0.000
314	A	598	HOH	0	-0.007	-0.026	55.401	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	600	HOH	0	-0.003	-0.009	39.010	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	601	HOH	0	-0.043	-0.040	40.853	0.000	0.000	0.000	0.000	0.000	0.000
317	A	604	HOH	0	-0.022	-0.028	15.959	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	620	HOH	0	-0.012	-0.016	35.770	0.001	0.001	0.000	0.000	0.000	0.000
319	A	625	HOH	0	-0.013	-0.006	50.104	0.001	0.001	0.000	0.000	0.000	0.000
320	A	664	HOH	0	-0.010	-0.017	13.862	-0.043	-0.043	0.000	0.000	0.000	0.000
321	A	674	HOH	0	0.002	-0.008	41.235	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	682	HOH	0	0.021	0.010	41.542	0.001	0.001	0.000	0.000	0.000	0.000
323	A	693	HOH	0	-0.013	-0.022	33.540	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	703	HOH	0	0.013	-0.002	24.293	0.001	0.001	0.000	0.000	0.000	0.000
325	A	726	HOH	0	0.011	0.002	25.227	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	739	HOH	0	0.006	-0.002	18.401	0.015	0.015	0.000	0.000	0.000	0.000
327	A	837	HOH	0	0.033	0.027	26.282	0.004	0.004	0.000	0.000	0.000	0.000

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