FMO DATABASE

FMODB ID: R12Z8

Calculation Name: 7CJD-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7CJD

Chain ID: B

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 related protein 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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4487067.32072
FMO2-HF: Nuclear repulsion	4361079.63331
FMO2-HF: Total energy	-125987.687409
FMO2-MP2: Total energy	-126347.460602

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:2:VAL )

Summations of interaction energy for fragment #1(B:2:VAL )

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.
-4.916	-2.412	-0.012	-0.997	-1.494	0.005

Interaction energy analysis for fragmet #1(B:2:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	4	THR	0	0.019	0.015	3.512	-2.643	-0.577	-0.014	-0.894	-1.157	0.005
4	B	5	ILE	0	-0.060	-0.017	6.106	0.401	0.401	0.000	0.000	0.000	0.000
5	B	6	LYS	1	0.850	0.908	9.835	0.146	0.146	0.000	0.000	0.000	0.000
6	B	7	VAL	0	-0.011	0.002	12.599	0.106	0.106	0.000	0.000	0.000	0.000
7	B	8	PHE	0	0.040	0.018	15.311	-0.053	-0.053	0.000	0.000	0.000	0.000
8	B	9	THR	0	0.013	0.021	17.069	0.025	0.025	0.000	0.000	0.000	0.000
9	B	10	THR	0	-0.027	-0.014	19.759	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.057	0.025	23.530	0.006	0.006	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.764	-0.879	26.512	-0.100	-0.100	0.000	0.000	0.000	0.000
12	B	13	ASN	0	-0.083	-0.046	26.718	0.010	0.010	0.000	0.000	0.000	0.000
13	B	14	ILE	0	-0.025	-0.004	27.763	0.010	0.010	0.000	0.000	0.000	0.000
14	B	15	ASN	0	0.003	0.018	26.603	0.004	0.004	0.000	0.000	0.000	0.000
15	B	16	LEU	0	-0.059	-0.023	22.227	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	17	HIS	1	0.810	0.877	19.818	0.191	0.191	0.000	0.000	0.000	0.000
17	B	18	THR	0	0.001	0.001	16.035	0.006	0.006	0.000	0.000	0.000	0.000
18	B	19	GLN	0	0.004	0.012	13.584	-0.080	-0.080	0.000	0.000	0.000	0.000
19	B	20	VAL	0	-0.025	-0.018	7.598	0.057	0.057	0.000	0.000	0.000	0.000
20	B	21	VAL	0	-0.011	0.005	9.078	-0.059	-0.059	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.806	-0.880	3.978	-2.864	-2.426	0.002	-0.103	-0.337	0.000
22	B	23	MET	0	0.007	-0.002	5.084	0.674	0.674	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.119	-0.083	4.844	0.501	0.501	0.000	0.000	0.000	0.000
24	B	25	MET	0	-0.010	-0.007	6.575	-0.044	-0.044	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.035	-0.034	9.494	0.010	0.010	0.000	0.000	0.000	0.000
26	B	27	TYR	0	0.069	0.003	12.730	-0.097	-0.097	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.017	-0.008	14.682	-0.038	-0.038	0.000	0.000	0.000	0.000
28	B	29	GLN	0	-0.064	-0.032	12.245	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	30	GLN	0	-0.028	-0.007	9.422	-0.206	-0.206	0.000	0.000	0.000	0.000
30	B	31	PHE	0	0.023	-0.003	13.792	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	32	GLY	0	0.044	0.041	17.033	0.015	0.015	0.000	0.000	0.000	0.000
32	B	33	PRO	0	-0.026	-0.035	19.426	0.008	0.008	0.000	0.000	0.000	0.000
33	B	34	THR	0	0.014	0.013	17.719	-0.023	-0.023	0.000	0.000	0.000	0.000
34	B	35	TYR	0	-0.021	-0.028	20.699	0.024	0.024	0.000	0.000	0.000	0.000
35	B	36	LEU	0	0.016	0.021	19.245	-0.013	-0.013	0.000	0.000	0.000	0.000
36	B	37	ASP	-1	-0.852	-0.930	22.612	0.008	0.008	0.000	0.000	0.000	0.000
37	B	38	GLY	0	-0.036	-0.020	26.252	0.010	0.010	0.000	0.000	0.000	0.000
38	B	39	ALA	0	-0.013	0.012	24.281	0.003	0.003	0.000	0.000	0.000	0.000
39	B	40	ASP	-1	-0.777	-0.872	22.545	-0.022	-0.022	0.000	0.000	0.000	0.000
40	B	41	VAL	0	-0.052	-0.037	18.404	0.026	0.026	0.000	0.000	0.000	0.000
41	B	42	THR	0	0.047	0.012	17.817	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.847	0.920	17.333	-0.060	-0.060	0.000	0.000	0.000	0.000
43	B	44	ILE	0	-0.037	-0.009	15.659	0.031	0.031	0.000	0.000	0.000	0.000
44	B	45	LYS	1	0.931	0.972	9.449	-0.326	-0.326	0.000	0.000	0.000	0.000
45	B	46	PRO	0	0.016	0.023	9.651	0.072	0.072	0.000	0.000	0.000	0.000
46	B	47	HIS	0	0.004	0.020	10.884	0.120	0.120	0.000	0.000	0.000	0.000
47	B	48	ASN	0	0.053	0.007	10.994	-0.035	-0.035	0.000	0.000	0.000	0.000
48	B	49	SER	0	-0.035	-0.028	12.847	-0.102	-0.102	0.000	0.000	0.000	0.000
49	B	50	HIS	0	-0.028	-0.003	14.334	-0.059	-0.059	0.000	0.000	0.000	0.000
50	B	51	GLU	-1	-0.687	-0.839	12.893	-0.146	-0.146	0.000	0.000	0.000	0.000
51	B	52	GLY	0	-0.021	0.000	15.832	0.016	0.016	0.000	0.000	0.000	0.000
52	B	53	LYS	1	0.916	0.965	17.792	-0.064	-0.064	0.000	0.000	0.000	0.000
53	B	54	THR	0	0.032	0.007	18.667	-0.038	-0.038	0.000	0.000	0.000	0.000
54	B	55	PHE	0	-0.054	-0.026	16.911	0.028	0.028	0.000	0.000	0.000	0.000
55	B	56	TYR	0	0.007	0.013	20.704	-0.018	-0.018	0.000	0.000	0.000	0.000
56	B	57	VAL	0	0.011	0.006	19.316	0.002	0.002	0.000	0.000	0.000	0.000
57	B	58	LEU	0	-0.015	-0.005	22.592	0.018	0.018	0.000	0.000	0.000	0.000
58	B	59	PRO	0	0.015	-0.004	23.857	-0.018	-0.018	0.000	0.000	0.000	0.000
59	B	60	ASN	0	-0.040	-0.018	20.999	0.023	0.023	0.000	0.000	0.000	0.000
60	B	61	ASP	-1	-0.805	-0.902	22.153	-0.261	-0.261	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.839	-0.931	24.555	-0.156	-0.156	0.000	0.000	0.000	0.000
62	B	63	THR	0	0.010	0.011	24.154	0.014	0.014	0.000	0.000	0.000	0.000
63	B	64	LEU	0	-0.040	-0.021	22.038	0.017	0.017	0.000	0.000	0.000	0.000
64	B	65	ARG	1	0.829	0.897	26.429	0.180	0.180	0.000	0.000	0.000	0.000
65	B	66	VAL	0	0.022	0.023	29.596	0.012	0.012	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.764	-0.865	26.424	-0.156	-0.156	0.000	0.000	0.000	0.000
67	B	68	ALA	0	0.009	-0.004	29.691	0.010	0.010	0.000	0.000	0.000	0.000
68	B	69	PHE	0	0.007	0.019	31.345	0.011	0.011	0.000	0.000	0.000	0.000
69	B	70	GLU	-1	-0.893	-0.950	34.288	-0.092	-0.092	0.000	0.000	0.000	0.000
70	B	71	TYR	0	0.026	0.016	32.505	0.008	0.008	0.000	0.000	0.000	0.000
71	B	72	TYR	0	-0.052	-0.058	30.140	0.011	0.011	0.000	0.000	0.000	0.000
72	B	73	HIS	0	-0.085	-0.027	36.231	0.009	0.009	0.000	0.000	0.000	0.000
73	B	74	THR	0	0.025	0.005	35.476	0.004	0.004	0.000	0.000	0.000	0.000
74	B	75	THR	0	0.063	0.021	35.360	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.844	-0.866	34.743	-0.073	-0.073	0.000	0.000	0.000	0.000
76	B	77	PRO	0	0.042	0.016	31.247	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	78	SER	0	-0.067	-0.054	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	79	PHE	0	-0.001	-0.001	32.915	0.005	0.005	0.000	0.000	0.000	0.000
79	B	80	LEU	0	0.020	0.010	27.454	0.005	0.005	0.000	0.000	0.000	0.000
80	B	81	GLY	0	0.047	0.021	29.325	0.004	0.004	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.816	0.886	30.190	0.061	0.061	0.000	0.000	0.000	0.000
82	B	83	TYR	0	0.034	0.022	31.065	0.009	0.009	0.000	0.000	0.000	0.000
83	B	84	MET	0	-0.008	0.001	26.567	0.008	0.008	0.000	0.000	0.000	0.000
84	B	85	SER	0	-0.033	-0.019	30.652	0.009	0.009	0.000	0.000	0.000	0.000
85	B	86	ALA	0	-0.021	-0.008	32.239	0.007	0.007	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.004	0.006	30.423	0.007	0.007	0.000	0.000	0.000	0.000
87	B	88	ASN	0	-0.017	-0.003	30.615	0.010	0.010	0.000	0.000	0.000	0.000
88	B	89	HIS	0	0.056	0.015	32.436	0.011	0.011	0.000	0.000	0.000	0.000
89	B	90	THR	0	0.024	0.020	36.122	0.004	0.004	0.000	0.000	0.000	0.000
90	B	91	LYS	1	0.929	0.961	29.446	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	92	LYS	1	0.824	0.924	34.446	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	93	TRP	0	-0.059	-0.027	37.290	0.001	0.001	0.000	0.000	0.000	0.000
93	B	94	LYS	1	0.845	0.914	38.895	-0.017	-0.017	0.000	0.000	0.000	0.000
94	B	95	TYR	0	0.068	0.005	39.548	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	96	PRO	0	-0.023	0.002	44.738	0.000	0.000	0.000	0.000	0.000	0.000
96	B	97	GLN	0	0.048	0.004	47.144	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	98	VAL	0	-0.011	-0.016	50.345	0.002	0.002	0.000	0.000	0.000	0.000
98	B	99	ASN	0	-0.031	-0.016	53.692	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	100	GLY	0	0.011	0.006	53.956	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	101	LEU	0	-0.048	0.003	51.889	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	102	THR	0	-0.010	-0.010	45.305	0.002	0.002	0.000	0.000	0.000	0.000
102	B	103	SER	0	-0.009	-0.005	48.775	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	104	ILE	0	-0.008	-0.016	44.315	0.001	0.001	0.000	0.000	0.000	0.000
104	B	105	LYS	1	0.878	0.955	45.512	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	106	TRP	0	0.035	0.019	46.349	0.000	0.000	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.003	-0.016	43.201	0.003	0.003	0.000	0.000	0.000	0.000
107	B	108	ASP	-1	-0.876	-0.922	41.140	0.006	0.006	0.000	0.000	0.000	0.000
108	B	109	ASN	0	-0.024	-0.020	44.333	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	110	ASN	0	0.052	0.036	44.085	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	111	SER	0	0.022	0.001	46.736	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	112	TYR	0	0.036	0.028	44.944	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	113	LEU	0	0.012	0.004	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	114	ALA	0	0.017	0.015	47.488	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	115	THR	0	0.006	0.004	49.262	0.000	0.000	0.000	0.000	0.000	0.000
115	B	116	ALA	0	0.008	0.026	48.658	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	117	LEU	0	0.008	-0.004	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	118	LEU	0	0.008	-0.010	48.785	0.000	0.000	0.000	0.000	0.000	0.000
118	B	119	THR	0	-0.019	-0.023	52.026	0.000	0.000	0.000	0.000	0.000	0.000
119	B	120	LEU	0	0.032	0.024	47.513	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	121	GLN	0	-0.023	0.013	48.719	0.000	0.000	0.000	0.000	0.000	0.000
121	B	122	GLN	0	-0.031	-0.010	51.737	0.002	0.002	0.000	0.000	0.000	0.000
122	B	123	ILE	0	-0.048	-0.006	53.513	0.000	0.000	0.000	0.000	0.000	0.000
123	B	124	GLU	-1	-0.854	-0.917	53.397	-0.019	-0.019	0.000	0.000	0.000	0.000
124	B	125	LEU	0	-0.011	-0.018	49.486	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.910	0.961	48.056	0.035	0.035	0.000	0.000	0.000	0.000
126	B	127	PHE	0	0.015	-0.001	43.825	0.000	0.000	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.008	0.002	43.882	0.001	0.001	0.000	0.000	0.000	0.000
128	B	129	PRO	0	0.041	0.033	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	130	PRO	0	0.011	0.004	36.653	0.004	0.004	0.000	0.000	0.000	0.000
130	B	131	ALA	0	0.024	0.027	35.176	0.005	0.005	0.000	0.000	0.000	0.000
131	B	132	LEU	0	-0.016	-0.006	36.673	0.006	0.006	0.000	0.000	0.000	0.000
132	B	133	GLN	0	0.001	0.006	40.054	0.004	0.004	0.000	0.000	0.000	0.000
133	B	134	ASP	-1	-0.812	-0.883	35.926	-0.036	-0.036	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.001	-0.007	37.683	0.005	0.005	0.000	0.000	0.000	0.000
135	B	136	TYR	0	-0.015	-0.008	39.184	0.005	0.005	0.000	0.000	0.000	0.000
136	B	137	TYR	0	-0.009	-0.013	41.464	0.005	0.005	0.000	0.000	0.000	0.000
137	B	138	ARG	1	0.843	0.899	34.642	0.035	0.035	0.000	0.000	0.000	0.000
138	B	139	ALA	0	0.038	0.019	40.798	0.004	0.004	0.000	0.000	0.000	0.000
139	B	140	ARG	1	0.847	0.925	43.154	0.018	0.018	0.000	0.000	0.000	0.000
140	B	141	ALA	0	-0.036	-0.006	42.276	0.002	0.002	0.000	0.000	0.000	0.000
141	B	142	GLY	0	-0.018	-0.009	43.560	0.003	0.003	0.000	0.000	0.000	0.000
142	B	143	GLU	-1	-0.955	-0.961	38.384	0.008	0.008	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.017	-0.009	39.962	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	145	ALA	0	-0.004	0.015	36.587	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	146	ASN	0	0.049	0.013	33.320	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	PHE	0	0.058	0.031	36.716	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	148	CYS	0	-0.030	-0.020	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	149	ALA	0	-0.021	-0.002	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	150	LEU	0	0.030	0.013	35.428	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	151	ILE	0	-0.017	0.009	38.395	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	152	LEU	0	0.011	0.009	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	153	ALA	0	0.012	0.012	36.583	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.021	-0.042	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	155	CYS	0	-0.072	-0.020	41.012	0.000	0.000	0.000	0.000	0.000	0.000
155	B	156	ASN	0	-0.074	-0.035	40.082	0.000	0.000	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.878	0.955	41.585	0.025	0.025	0.000	0.000	0.000	0.000
157	B	158	THR	0	-0.063	-0.062	38.218	0.000	0.000	0.000	0.000	0.000	0.000
158	B	159	VAL	0	-0.008	-0.021	37.839	0.002	0.002	0.000	0.000	0.000	0.000
159	B	160	GLY	0	0.014	0.011	40.634	0.001	0.001	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.857	-0.889	42.196	-0.020	-0.020	0.000	0.000	0.000	0.000
161	B	162	LEU	0	-0.036	-0.003	45.380	0.001	0.001	0.000	0.000	0.000	0.000
162	B	163	GLY	0	0.028	-0.014	48.175	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	164	ASP	-1	-0.754	-0.888	48.940	-0.016	-0.016	0.000	0.000	0.000	0.000
164	B	165	VAL	0	-0.027	0.006	51.361	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	166	ARG	1	0.914	0.952	52.620	0.018	0.018	0.000	0.000	0.000	0.000
166	B	167	GLU	-1	-0.881	-0.940	49.787	-0.025	-0.025	0.000	0.000	0.000	0.000
167	B	168	THR	0	-0.079	-0.064	46.897	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	169	MET	0	-0.009	-0.011	48.476	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	170	SER	0	0.000	0.012	50.572	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	171	TYR	0	0.024	0.007	45.801	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	172	LEU	0	-0.008	-0.006	44.278	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	173	PHE	0	-0.005	-0.019	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	174	GLN	0	-0.027	-0.014	47.434	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	175	HIS	0	-0.023	-0.004	41.765	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	176	ALA	0	-0.030	-0.014	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	177	ASN	0	-0.024	-0.018	48.312	0.000	0.000	0.000	0.000	0.000	0.000
177	B	178	LEU	0	0.007	-0.020	50.179	0.002	0.002	0.000	0.000	0.000	0.000
178	B	179	ASP	-1	-0.856	-0.925	51.653	-0.039	-0.039	0.000	0.000	0.000	0.000
179	B	180	SER	0	-0.076	-0.031	54.757	0.000	0.000	0.000	0.000	0.000	0.000
180	B	181	CYS	0	-0.060	-0.009	56.416	0.002	0.002	0.000	0.000	0.000	0.000
181	B	182	LYS	1	0.826	0.881	58.902	0.024	0.024	0.000	0.000	0.000	0.000
182	B	183	ARG	1	0.873	0.953	61.863	0.022	0.022	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.019	0.002	64.485	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	185	LEU	0	0.016	0.004	65.747	0.001	0.001	0.000	0.000	0.000	0.000
185	B	186	ASN	0	0.005	-0.015	69.564	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	187	VAL	0	0.014	0.005	71.180	0.001	0.001	0.000	0.000	0.000	0.000
187	B	188	VAL	0	0.026	0.017	74.077	0.000	0.000	0.000	0.000	0.000	0.000
188	B	189	CYS	0	-0.052	-0.025	77.512	0.001	0.001	0.000	0.000	0.000	0.000
189	B	190	LYS	1	0.926	0.959	79.293	0.013	0.013	0.000	0.000	0.000	0.000
190	B	191	THR	0	0.033	0.002	81.138	0.000	0.000	0.000	0.000	0.000	0.000
191	B	192	CYS	0	0.025	0.002	77.811	0.000	0.000	0.000	0.000	0.000	0.000
192	B	193	GLY	0	0.044	0.042	79.551	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	GLN	0	-0.024	-0.021	77.292	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	GLN	0	0.019	0.024	71.663	0.000	0.000	0.000	0.000	0.000	0.000
195	B	196	GLN	0	0.014	0.007	70.512	0.000	0.000	0.000	0.000	0.000	0.000
196	B	197	THR	0	-0.014	0.001	66.306	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	198	THR	0	-0.006	-0.021	63.618	0.001	0.001	0.000	0.000	0.000	0.000
198	B	199	LEU	0	-0.021	-0.001	61.184	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	200	LYS	1	0.970	0.964	58.101	0.031	0.031	0.000	0.000	0.000	0.000
200	B	201	GLY	0	0.072	0.061	55.197	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	202	VAL	0	0.056	0.014	51.726	0.002	0.002	0.000	0.000	0.000	0.000
202	B	203	GLU	-1	-0.931	-0.967	54.996	-0.029	-0.029	0.000	0.000	0.000	0.000
203	B	204	ALA	0	-0.058	-0.022	58.170	0.002	0.002	0.000	0.000	0.000	0.000
204	B	205	VAL	0	0.018	0.004	55.906	0.001	0.001	0.000	0.000	0.000	0.000
205	B	206	MET	0	0.001	0.016	54.403	0.001	0.001	0.000	0.000	0.000	0.000
206	B	207	TYR	0	-0.001	0.010	59.237	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	208	MET	0	-0.006	0.017	60.153	0.001	0.001	0.000	0.000	0.000	0.000
208	B	209	GLY	0	-0.012	-0.013	62.575	0.000	0.000	0.000	0.000	0.000	0.000
209	B	210	THR	0	-0.020	-0.020	65.809	0.001	0.001	0.000	0.000	0.000	0.000
210	B	211	LEU	0	0.055	0.049	63.581	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	212	SER	0	0.001	0.023	66.101	0.000	0.000	0.000	0.000	0.000	0.000
212	B	213	TYR	0	-0.011	-0.058	66.528	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	214	GLU	-1	-0.770	-0.889	68.366	-0.012	-0.012	0.000	0.000	0.000	0.000
214	B	215	GLN	0	-0.027	0.000	71.443	0.000	0.000	0.000	0.000	0.000	0.000
215	B	216	PHE	0	-0.004	-0.001	66.024	0.000	0.000	0.000	0.000	0.000	0.000
216	B	217	LYS	1	0.872	0.935	69.524	0.013	0.013	0.000	0.000	0.000	0.000
217	B	218	LYS	1	0.857	0.927	72.704	0.011	0.011	0.000	0.000	0.000	0.000
218	B	219	GLY	0	0.000	0.006	73.971	0.000	0.000	0.000	0.000	0.000	0.000
219	B	220	VAL	0	-0.078	-0.042	70.000	0.001	0.001	0.000	0.000	0.000	0.000
220	B	221	GLN	0	-0.018	-0.015	73.505	0.000	0.000	0.000	0.000	0.000	0.000
221	B	222	ILE	0	-0.016	0.001	69.687	0.000	0.000	0.000	0.000	0.000	0.000
222	B	223	PRO	0	0.054	0.023	70.419	0.000	0.000	0.000	0.000	0.000	0.000
223	B	224	CYS	0	0.012	0.017	72.337	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	225	THR	0	0.060	0.016	72.096	0.000	0.000	0.000	0.000	0.000	0.000
225	B	226	CYS	0	-0.069	-0.007	74.062	0.000	0.000	0.000	0.000	0.000	0.000
226	B	227	GLY	0	0.067	0.034	76.900	0.000	0.000	0.000	0.000	0.000	0.000
227	B	228	LYS	1	0.845	0.913	77.850	0.014	0.014	0.000	0.000	0.000	0.000
228	B	229	GLN	0	0.033	0.003	74.498	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	230	ALA	0	-0.024	-0.005	74.698	0.000	0.000	0.000	0.000	0.000	0.000
230	B	231	THR	0	0.012	-0.004	75.591	0.001	0.001	0.000	0.000	0.000	0.000
231	B	232	LYS	1	0.879	0.946	67.843	0.018	0.018	0.000	0.000	0.000	0.000
232	B	233	TYR	0	0.035	0.039	72.417	0.001	0.001	0.000	0.000	0.000	0.000
233	B	234	LEU	0	-0.011	0.006	67.350	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	235	VAL	0	0.002	-0.004	70.734	0.001	0.001	0.000	0.000	0.000	0.000
235	B	236	GLN	0	0.013	-0.023	67.716	0.001	0.001	0.000	0.000	0.000	0.000
236	B	237	GLN	0	-0.017	0.003	62.214	0.000	0.000	0.000	0.000	0.000	0.000
237	B	238	GLU	-1	-0.782	-0.857	63.011	-0.023	-0.023	0.000	0.000	0.000	0.000
238	B	239	SER	0	0.023	-0.004	59.310	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	240	PRO	0	0.031	0.029	56.439	0.001	0.001	0.000	0.000	0.000	0.000
240	B	241	PHE	0	0.023	0.011	54.489	0.002	0.002	0.000	0.000	0.000	0.000
241	B	242	VAL	0	-0.013	0.014	60.081	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	243	MET	0	-0.028	0.002	55.305	0.001	0.001	0.000	0.000	0.000	0.000
243	B	244	MET	0	-0.082	-0.032	59.842	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	245	SER	0	0.028	0.010	59.506	0.001	0.001	0.000	0.000	0.000	0.000
245	B	246	ALA	0	0.003	-0.017	61.611	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	247	PRO	0	0.015	0.002	62.344	0.000	0.000	0.000	0.000	0.000	0.000
247	B	248	PRO	0	0.001	0.018	61.099	0.000	0.000	0.000	0.000	0.000	0.000
248	B	249	ALA	0	0.018	0.007	63.786	0.000	0.000	0.000	0.000	0.000	0.000
249	B	250	GLN	0	-0.025	-0.012	66.932	0.000	0.000	0.000	0.000	0.000	0.000
250	B	251	TYR	0	-0.004	-0.007	67.014	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	252	GLU	-1	-0.921	-0.963	68.557	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	253	LEU	0	-0.038	-0.005	63.971	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	254	LYS	1	0.980	0.987	68.343	0.006	0.006	0.000	0.000	0.000	0.000
254	B	255	HIS	1	0.901	0.913	67.771	0.003	0.003	0.000	0.000	0.000	0.000
255	B	256	GLY	0	-0.027	-0.018	68.031	0.000	0.000	0.000	0.000	0.000	0.000
256	B	257	THR	0	-0.055	-0.017	68.912	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	258	PHE	0	-0.016	0.002	62.686	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	259	THR	0	-0.005	0.007	59.237	0.001	0.001	0.000	0.000	0.000	0.000
259	B	260	CYS	0	-0.014	-0.014	57.827	0.001	0.001	0.000	0.000	0.000	0.000
260	B	261	ALA	0	-0.010	-0.001	60.128	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	262	SER	0	0.025	0.024	56.584	0.001	0.001	0.000	0.000	0.000	0.000
262	B	263	GLU	-1	-0.817	-0.875	58.366	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	264	TYR	0	0.012	0.003	54.582	0.000	0.000	0.000	0.000	0.000	0.000
264	B	265	THR	0	-0.025	-0.034	58.246	0.001	0.001	0.000	0.000	0.000	0.000
265	B	266	GLY	0	0.018	0.011	57.946	0.000	0.000	0.000	0.000	0.000	0.000
266	B	267	ASN	0	0.001	-0.018	56.291	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	268	TYR	0	0.068	0.029	56.544	0.000	0.000	0.000	0.000	0.000	0.000
268	B	269	GLN	0	0.004	0.010	54.548	0.000	0.000	0.000	0.000	0.000	0.000
269	B	270	CYS	0	-0.020	-0.010	51.073	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	271	GLY	0	-0.005	0.026	52.990	0.002	0.002	0.000	0.000	0.000	0.000
271	B	272	HIS	0	-0.052	-0.036	53.045	0.000	0.000	0.000	0.000	0.000	0.000
272	B	273	TYR	0	0.048	0.010	52.935	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	274	LYS	1	0.843	0.923	54.752	0.002	0.002	0.000	0.000	0.000	0.000
274	B	275	HIS	0	0.062	0.021	54.921	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	276	ILE	0	-0.020	-0.001	57.043	0.001	0.001	0.000	0.000	0.000	0.000
276	B	277	THR	0	-0.004	-0.033	58.033	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	278	SER	0	0.048	0.031	60.608	0.002	0.002	0.000	0.000	0.000	0.000
278	B	279	LYS	1	0.868	0.945	59.380	0.006	0.006	0.000	0.000	0.000	0.000
279	B	280	GLU	-1	-0.709	-0.832	63.956	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	281	THR	0	-0.078	-0.027	65.461	0.000	0.000	0.000	0.000	0.000	0.000
281	B	282	LEU	0	-0.045	-0.002	64.990	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	283	TYR	0	-0.032	-0.058	60.158	0.001	0.001	0.000	0.000	0.000	0.000
283	B	284	CYS	0	-0.006	0.001	59.519	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	285	ILE	0	-0.028	-0.010	53.931	0.001	0.001	0.000	0.000	0.000	0.000
285	B	286	ASP	-1	-0.843	-0.925	55.029	0.001	0.001	0.000	0.000	0.000	0.000
286	B	287	GLY	0	0.063	0.032	50.962	0.002	0.002	0.000	0.000	0.000	0.000
287	B	288	ALA	0	-0.034	-0.029	50.039	0.000	0.000	0.000	0.000	0.000	0.000
288	B	289	LEU	0	-0.013	0.010	51.825	0.001	0.001	0.000	0.000	0.000	0.000
289	B	290	LEU	0	0.006	0.010	55.578	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	291	THR	0	-0.013	-0.004	58.142	0.001	0.001	0.000	0.000	0.000	0.000
291	B	292	LYS	1	0.927	0.968	61.772	-0.004	-0.004	0.000	0.000	0.000	0.000
292	B	293	SER	0	-0.022	-0.026	64.526	0.001	0.001	0.000	0.000	0.000	0.000
293	B	294	SER	0	0.026	0.002	67.736	0.000	0.000	0.000	0.000	0.000	0.000
294	B	295	GLU	-1	-0.875	-0.926	70.299	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	296	TYR	0	-0.010	-0.027	62.777	0.001	0.001	0.000	0.000	0.000	0.000
296	B	297	LYS	1	0.905	0.959	68.207	0.000	0.000	0.000	0.000	0.000	0.000
297	B	298	GLY	0	0.036	0.014	65.471	0.001	0.001	0.000	0.000	0.000	0.000
298	B	299	PRO	0	-0.005	0.002	62.713	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	300	ILE	0	-0.042	-0.020	62.405	0.000	0.000	0.000	0.000	0.000	0.000
300	B	301	THR	0	-0.006	-0.024	58.081	0.000	0.000	0.000	0.000	0.000	0.000
301	B	302	ASP	-1	-0.835	-0.929	57.764	-0.016	-0.016	0.000	0.000	0.000	0.000
302	B	303	VAL	0	-0.043	-0.024	60.191	0.001	0.001	0.000	0.000	0.000	0.000
303	B	304	PHE	0	0.016	-0.003	55.390	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	305	TYR	0	-0.012	-0.044	60.523	0.002	0.002	0.000	0.000	0.000	0.000
305	B	306	LYS	1	0.803	0.896	59.340	0.017	0.017	0.000	0.000	0.000	0.000
306	B	307	GLU	-1	-0.823	-0.884	62.317	-0.016	-0.016	0.000	0.000	0.000	0.000
307	B	308	ASN	0	-0.022	-0.004	62.323	0.000	0.000	0.000	0.000	0.000	0.000
308	B	309	SER	0	-0.009	-0.022	64.042	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	310	TYR	0	0.017	0.017	66.800	0.001	0.001	0.000	0.000	0.000	0.000
310	B	311	THR	0	-0.016	-0.021	69.703	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	312	THR	-1	-0.954	-0.955	72.629	-0.014	-0.014	0.000	0.000	0.000	0.000
312	B	601	HOH	0	-0.005	-0.017	68.435	0.000	0.000	0.000	0.000	0.000	0.000
313	B	602	HOH	0	0.009	-0.001	70.169	0.000	0.000	0.000	0.000	0.000	0.000
314	B	603	HOH	0	-0.056	-0.045	30.923	0.003	0.003	0.000	0.000	0.000	0.000
315	B	604	HOH	0	-0.010	-0.009	42.745	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	605	HOH	0	-0.002	-0.009	40.837	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:VAL )