FMO DATABASE

FMODB ID: 4N78N

Calculation Name: 7DK1-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol

ligand 3-letter code: BTB

PDB ID: 7DK1

Chain ID: A

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	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4241174.143153
FMO2-HF: Nuclear repulsion	4119481.642009
FMO2-HF: Total energy	-121692.501144
FMO2-MP2: Total energy	-122034.609386

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.
-10.455	-5.477	1.251	-3.32	-2.909	-0.006

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 : 0.017 / q_NPA : 0.015

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	0.015	-0.007	3.801	-4.356	-1.441	-0.018	-1.695	-1.202	0.010
4	A	4	ARG	1	0.936	0.957	6.636	1.182	1.182	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.894	0.966	10.005	0.375	0.375	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	-0.005	8.335	0.095	0.095	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.009	0.016	13.153	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.013	15.375	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.018	16.189	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.021	18.798	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.026	22.342	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.948	0.962	22.563	0.306	0.306	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.057	0.040	25.081	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.908	24.166	-0.236	-0.236	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.073	-0.022	28.365	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.036	-0.019	30.211	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.031	0.020	30.378	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	0.001	33.268	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.001	-0.005	36.883	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.031	-0.028	39.303	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	0.006	42.031	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.061	-0.015	45.162	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.010	48.046	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.010	49.037	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.011	43.920	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.016	-0.012	40.819	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.064	-0.025	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.023	34.610	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.003	36.631	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.002	31.031	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.034	-0.026	34.887	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.016	0.007	31.956	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.901	36.008	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.855	-0.906	38.696	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.002	39.991	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.010	0.004	38.666	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.012	-0.008	36.534	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.027	0.007	37.390	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.022	37.225	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.811	0.884	39.830	0.091	0.091	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.030	39.469	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.033	0.014	42.716	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.084	-0.052	44.389	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.054	-0.012	46.900	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.027	-0.036	48.487	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.008	-0.051	50.346	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.892	-0.910	51.379	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.869	-0.904	50.595	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.018	0.006	45.137	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.010	47.745	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.002	-0.005	49.685	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.053	0.057	47.957	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.036	0.025	50.693	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.048	45.393	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.927	-0.951	50.267	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.858	-0.904	52.527	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.020	0.006	50.996	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.022	48.633	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	-0.004	52.137	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.795	0.879	55.551	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.854	0.955	51.053	0.064	0.064	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	-0.002	54.348	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.009	-0.011	51.287	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.011	50.848	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	-0.001	52.230	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	0.002	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.014	46.258	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.037	0.015	41.404	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.007	0.004	41.863	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.036	38.360	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.012	37.746	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.040	-0.025	38.484	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.010	0.003	41.754	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.028	-0.009	43.039	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.010	40.715	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.950	0.979	45.343	0.063	0.063	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.014	46.087	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.046	-0.034	48.421	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	-0.007	49.118	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.874	0.937	47.472	0.065	0.065	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.006	46.443	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.017	45.342	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.011	0.014	40.636	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.014	41.129	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.033	-0.021	40.248	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.023	0.024	37.486	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.047	-0.022	40.876	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.912	0.947	40.956	0.094	0.094	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.018	42.653	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.838	0.918	43.476	0.080	0.080	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.023	42.415	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.956	45.610	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.013	0.000	42.347	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.002	-0.010	40.385	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.018	34.070	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.015	0.014	36.787	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.905	0.959	31.772	0.136	0.136	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.023	31.576	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.030	0.000	28.041	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.877	0.915	28.719	0.186	0.186	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.085	-0.050	28.541	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.872	0.903	27.598	0.218	0.218	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.017	30.034	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.006	26.934	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.814	0.878	30.304	0.138	0.138	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.027	-0.012	25.314	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.011	-0.022	27.008	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.000	-0.007	26.480	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.017	23.390	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.016	-0.004	21.644	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.026	17.635	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	0.004	20.640	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.008	18.832	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.008	21.075	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.006	23.487	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.044	25.595	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.056	-0.008	27.940	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	0.019	30.331	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.011	-0.010	34.367	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.020	35.194	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.026	32.743	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.023	27.556	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.035	28.023	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.004	23.937	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.009	19.427	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.014	0.021	19.349	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.068	0.045	16.179	0.034	0.034	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.050	-0.015	18.955	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.054	0.023	20.696	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.030	22.529	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.739	0.826	22.601	0.200	0.200	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.008	26.165	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.057	-0.014	29.145	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.011	-0.016	30.744	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.002	30.753	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	-0.001	26.458	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.935	24.956	0.183	0.183	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.019	25.019	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.021	25.979	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.061	-0.044	27.755	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.079	0.053	31.092	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.034	0.011	34.184	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.024	36.988	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.005	0.005	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.021	0.006	33.446	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.009	35.024	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.048	-0.019	29.558	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.007	-0.017	28.128	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.022	25.513	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.037	21.438	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	0.004	20.270	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.013	19.817	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.753	-0.833	19.450	-0.317	-0.317	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.015	-0.017	20.693	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.830	-0.911	21.652	-0.192	-0.192	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.098	-0.011	24.790	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.015	0.011	24.240	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.014	-0.019	24.856	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.002	-0.012	25.911	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.008	26.048	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.018	28.013	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.032	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.012	31.281	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	-0.002	33.041	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.041	-0.020	35.591	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.823	-0.900	33.919	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.032	-0.007	35.087	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.010	36.507	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.024	33.885	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.034	0.034	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.010	29.920	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.044	29.951	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.043	0.014	31.849	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	0.002	33.340	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.004	34.183	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.708	-0.835	32.432	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.028	31.297	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.908	-0.936	34.724	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.019	-0.004	37.071	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.002	-0.016	37.404	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.075	0.013	36.304	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.016	30.309	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.018	34.502	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.069	-0.030	36.166	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.037	-0.008	34.531	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	-0.001	39.666	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.805	41.352	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.865	0.933	42.736	0.070	0.070	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.026	-0.004	42.818	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.010	0.004	45.364	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.015	44.363	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.012	40.885	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	-0.006	39.115	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.016	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.012	36.188	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.006	33.961	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.823	-0.892	27.913	-0.160	-0.160	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.018	0.013	28.602	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.034	-0.024	22.550	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	0.004	21.821	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.040	21.308	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.010	0.001	20.233	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.017	-0.020	17.813	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.020	16.426	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.010	16.214	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.014	14.663	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.016	0.009	11.759	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.003	-0.002	11.449	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.025	12.004	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.015	8.112	-0.062	-0.062	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.002	7.099	-0.320	-0.320	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.006	7.565	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	-0.015	5.655	0.065	0.065	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.077	-0.046	2.573	-3.660	-1.786	1.269	-1.529	-1.614	-0.015
215	A	215	GLY	0	-0.002	0.008	3.868	-0.077	0.112	0.000	-0.096	-0.093	-0.001
216	A	216	ASP	-1	-0.887	-0.950	6.404	0.487	0.487	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.965	8.940	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.090	-0.040	12.552	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.029	0.012	11.499	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.028	0.015	14.339	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.016	-0.020	17.783	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.946	0.975	21.410	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.078	-0.028	24.026	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.083	0.015	24.348	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.055	-0.045	26.020	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.008	-0.002	28.622	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.024	27.507	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.011	0.005	29.955	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.791	-0.858	31.679	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.013	-0.010	24.083	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	0.008	29.108	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	-0.005	30.644	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.046	-0.023	28.750	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.059	0.029	27.049	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.003	0.005	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.876	0.949	31.537	0.052	0.052	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	-0.003	27.813	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.014	28.739	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.030	0.008	22.228	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.887	-0.899	25.492	-0.182	-0.182	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.000	27.472	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.006	0.006	23.357	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.015	27.252	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.009	-0.033	27.220	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.917	27.276	-0.153	-0.153	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.011	0.015	23.599	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.038	-0.021	22.660	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.919	22.860	-0.158	-0.158	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.030	20.083	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.013	17.426	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.019	0.025	18.309	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.017	16.752	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.041	0.029	11.985	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.071	-0.048	14.695	0.016	0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.012	-0.023	17.320	0.025	0.025	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.012	9.565	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.033	11.388	0.044	0.044	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.010	0.011	13.927	0.044	0.044	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.004	14.550	0.029	0.029	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.083	0.078	18.225	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.024	20.205	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.006	21.453	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.809	-0.893	21.118	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.000	0.019	14.544	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.034	19.664	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.002	0.008	22.812	0.009	0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	0.007	18.393	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.019	0.003	19.897	0.011	0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.931	21.276	0.069	0.069	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.910	-0.935	22.486	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.002	-0.006	17.155	0.012	0.012	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.017	21.714	0.007	0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.112	-0.046	24.669	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.003	0.001	23.509	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.054	0.048	22.892	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.001	16.375	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.063	-0.038	19.760	0.023	0.023	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.010	0.005	20.807	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.908	0.978	15.878	-0.128	-0.128	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.029	-0.021	13.279	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.032	0.021	11.510	0.044	0.044	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.020	-0.013	6.603	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.002	0.010	9.454	-0.064	-0.064	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.027	11.645	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.002	14.837	0.029	0.029	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.013	17.592	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.004	17.153	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.834	-0.896	14.284	-0.288	-0.288	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.746	-0.827	16.832	-0.266	-0.266	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.778	-0.872	17.582	-0.274	-0.274	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.019	-0.015	12.134	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	-0.010	15.464	0.035	0.035	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.002	14.949	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.033	0.021	14.309	-0.068	-0.068	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.764	-0.835	13.219	-0.690	-0.690	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.019	-0.008	9.575	-0.213	-0.213	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.003	-0.003	9.217	-0.256	-0.256	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.829	0.911	9.632	0.638	0.638	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.012	-0.012	6.316	-0.275	-0.275	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.022	4.901	-1.133	-1.133	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.957	-0.960	5.513	-0.610	-0.610	0.000	0.000	0.000	0.000
302	A	510	HOH	0	-0.044	-0.050	23.710	0.009	0.009	0.000	0.000	0.000	0.000
303	A	511	HOH	0	-0.036	-0.030	22.159	0.003	0.003	0.000	0.000	0.000	0.000
304	A	512	HOH	0	0.002	-0.007	37.258	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	533	HOH	0	-0.060	-0.052	29.315	0.001	0.001	0.000	0.000	0.000	0.000
306	A	534	HOH	0	-0.045	-0.043	40.682	0.001	0.001	0.000	0.000	0.000	0.000
307	A	540	HOH	0	-0.013	-0.025	28.787	0.001	0.001	0.000	0.000	0.000	0.000
308	A	543	HOH	0	-0.017	-0.020	20.489	0.000	0.000	0.000	0.000	0.000	0.000
309	A	553	HOH	0	-0.031	-0.042	24.714	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	557	HOH	0	-0.038	-0.036	24.085	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	564	HOH	0	-0.006	0.006	44.047	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	567	HOH	0	-0.016	-0.043	15.898	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	571	HOH	0	-0.014	-0.024	32.915	0.000	0.000	0.000	0.000	0.000	0.000
314	A	573	HOH	0	-0.025	-0.020	51.680	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	590	HOH	0	0.010	0.000	24.975	0.000	0.000	0.000	0.000	0.000	0.000
316	A	592	HOH	0	-0.008	-0.022	32.075	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	598	HOH	0	-0.021	-0.022	20.985	0.008	0.008	0.000	0.000	0.000	0.000
318	A	601	HOH	0	0.001	-0.003	26.924	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	626	HOH	0	-0.030	-0.032	29.868	0.000	0.000	0.000	0.000	0.000	0.000
320	A	659	HOH	0	0.029	0.021	40.945	-0.002	-0.002	0.000	0.000	0.000	0.000

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