FMO DATABASE

FMODB ID: 5967Z

Calculation Name: 7CJD-D-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7CJD

Chain ID: D

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	327
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4569820.769944
FMO2-HF: Nuclear repulsion	4442317.14146
FMO2-HF: Total energy	-127503.628485
FMO2-MP2: Total energy	-127867.539566

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(D:1:GLU )

Summations of interaction energy for fragment #1(D:1:GLU )

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.
-81.339	-78.135	1.461	-1.708	-2.957	0.015

Interaction energy analysis for fragmet #1(D:1:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.966 / q_NPA : -0.993

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	D	3	ARG	1	0.879	0.934	2.626	-68.446	-65.242	1.461	-1.708	-2.957	0.015
4	D	4	THR	0	0.005	-0.003	6.906	-0.489	-0.489	0.000	0.000	0.000	0.000
5	D	5	ILE	0	-0.021	0.007	10.391	-0.386	-0.386	0.000	0.000	0.000	0.000
6	D	6	LYS	1	0.997	0.988	13.812	-16.763	-16.763	0.000	0.000	0.000	0.000
7	D	7	VAL	0	-0.004	0.021	16.820	-0.466	-0.466	0.000	0.000	0.000	0.000
8	D	8	PHE	0	0.035	0.013	19.942	0.007	0.007	0.000	0.000	0.000	0.000
9	D	9	THR	0	-0.007	0.003	22.493	0.009	0.009	0.000	0.000	0.000	0.000
10	D	10	THR	0	0.001	-0.001	25.059	-0.375	-0.375	0.000	0.000	0.000	0.000
11	D	11	VAL	0	0.052	0.021	28.816	0.161	0.161	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.735	-0.869	32.046	9.394	9.394	0.000	0.000	0.000	0.000
13	D	13	ASN	0	-0.087	-0.049	30.963	0.163	0.163	0.000	0.000	0.000	0.000
14	D	14	ILE	0	-0.037	-0.005	32.380	-0.150	-0.150	0.000	0.000	0.000	0.000
15	D	15	ASN	0	-0.030	-0.025	31.505	-0.017	-0.017	0.000	0.000	0.000	0.000
16	D	16	LEU	0	-0.063	-0.016	26.813	0.354	0.354	0.000	0.000	0.000	0.000
17	D	17	HIS	1	0.816	0.888	25.195	-11.079	-11.079	0.000	0.000	0.000	0.000
18	D	18	THR	0	-0.011	0.000	20.661	0.210	0.210	0.000	0.000	0.000	0.000
19	D	19	GLN	0	-0.001	-0.002	19.206	0.631	0.631	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.032	-0.009	12.591	0.193	0.193	0.000	0.000	0.000	0.000
21	D	21	VAL	0	-0.016	-0.001	14.356	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.759	-0.916	9.020	34.876	34.876	0.000	0.000	0.000	0.000
23	D	23	MET	0	-0.096	-0.022	9.642	-0.871	-0.871	0.000	0.000	0.000	0.000
24	D	24	SER	0	0.001	0.001	7.485	-0.176	-0.176	0.000	0.000	0.000	0.000
25	D	25	MET	0	-0.016	0.003	9.539	-1.699	-1.699	0.000	0.000	0.000	0.000
26	D	26	THR	0	-0.058	-0.020	12.937	-0.765	-0.765	0.000	0.000	0.000	0.000
27	D	27	TYR	0	0.140	0.055	16.272	0.255	0.255	0.000	0.000	0.000	0.000
28	D	28	GLY	0	0.048	0.013	18.586	-0.383	-0.383	0.000	0.000	0.000	0.000
29	D	29	GLN	0	-0.128	-0.052	16.327	-0.618	-0.618	0.000	0.000	0.000	0.000
30	D	30	GLN	0	-0.009	0.012	13.996	-0.527	-0.527	0.000	0.000	0.000	0.000
31	D	31	PHE	0	0.031	-0.004	17.905	-0.398	-0.398	0.000	0.000	0.000	0.000
32	D	32	GLY	0	0.029	0.025	21.431	-0.779	-0.779	0.000	0.000	0.000	0.000
33	D	33	PRO	0	-0.022	-0.026	23.169	0.454	0.454	0.000	0.000	0.000	0.000
34	D	34	THR	0	-0.009	-0.001	22.289	-0.040	-0.040	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.030	-0.028	24.916	-0.080	-0.080	0.000	0.000	0.000	0.000
36	D	36	LEU	0	0.020	0.006	24.193	0.224	0.224	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.857	-0.923	26.757	10.960	10.960	0.000	0.000	0.000	0.000
38	D	38	GLY	0	0.036	0.006	30.248	-0.327	-0.327	0.000	0.000	0.000	0.000
39	D	39	ALA	0	-0.095	-0.036	27.528	-0.212	-0.212	0.000	0.000	0.000	0.000
40	D	40	ASP	-1	-0.779	-0.860	26.206	12.598	12.598	0.000	0.000	0.000	0.000
41	D	41	VAL	0	-0.014	-0.014	21.968	0.269	0.269	0.000	0.000	0.000	0.000
42	D	42	THR	0	0.005	-0.026	21.506	0.881	0.881	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.843	0.927	18.433	-15.750	-15.750	0.000	0.000	0.000	0.000
44	D	44	ILE	0	0.042	0.029	19.133	-0.179	-0.179	0.000	0.000	0.000	0.000
45	D	45	LYS	1	0.823	0.908	10.482	-28.114	-28.114	0.000	0.000	0.000	0.000
46	D	46	PRO	0	0.021	0.015	13.591	-0.957	-0.957	0.000	0.000	0.000	0.000
47	D	47	HIS	0	0.043	0.041	14.617	0.802	0.802	0.000	0.000	0.000	0.000
48	D	48	ASN	0	0.039	0.000	11.737	1.322	1.322	0.000	0.000	0.000	0.000
49	D	49	SER	0	0.023	-0.012	14.749	-0.793	-0.793	0.000	0.000	0.000	0.000
50	D	50	HIS	0	-0.058	-0.018	17.721	-1.039	-1.039	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.865	-0.943	16.230	17.878	17.878	0.000	0.000	0.000	0.000
52	D	52	GLY	0	-0.029	-0.018	18.291	-0.629	-0.629	0.000	0.000	0.000	0.000
53	D	53	LYS	1	0.858	0.924	21.297	-15.352	-15.352	0.000	0.000	0.000	0.000
54	D	54	THR	0	0.033	0.011	23.087	0.536	0.536	0.000	0.000	0.000	0.000
55	D	55	PHE	0	-0.061	-0.030	21.000	0.062	0.062	0.000	0.000	0.000	0.000
56	D	56	TYR	0	0.020	0.012	25.271	-0.189	-0.189	0.000	0.000	0.000	0.000
57	D	57	VAL	0	-0.009	-0.015	24.174	0.463	0.463	0.000	0.000	0.000	0.000
58	D	58	LEU	0	-0.012	-0.001	27.332	-0.454	-0.454	0.000	0.000	0.000	0.000
59	D	59	PRO	0	0.025	0.013	28.624	0.306	0.306	0.000	0.000	0.000	0.000
60	D	60	ASN	0	-0.056	-0.019	24.922	-0.422	-0.422	0.000	0.000	0.000	0.000
61	D	61	ASP	-1	-0.777	-0.902	28.271	10.887	10.887	0.000	0.000	0.000	0.000
62	D	62	ASP	-1	-0.846	-0.912	30.340	9.130	9.130	0.000	0.000	0.000	0.000
63	D	63	THR	0	-0.040	-0.026	30.842	-0.355	-0.355	0.000	0.000	0.000	0.000
64	D	64	LEU	0	-0.011	0.001	27.588	-0.210	-0.210	0.000	0.000	0.000	0.000
65	D	65	ARG	1	0.857	0.910	31.130	-10.117	-10.117	0.000	0.000	0.000	0.000
66	D	66	VAL	0	0.008	0.003	35.138	-0.252	-0.252	0.000	0.000	0.000	0.000
67	D	67	GLU	-1	-0.726	-0.834	31.794	9.981	9.981	0.000	0.000	0.000	0.000
68	D	68	ALA	0	-0.036	-0.018	34.899	-0.121	-0.121	0.000	0.000	0.000	0.000
69	D	69	PHE	0	-0.058	-0.031	36.849	-0.198	-0.198	0.000	0.000	0.000	0.000
70	D	70	GLU	-1	-0.909	-0.959	39.506	7.752	7.752	0.000	0.000	0.000	0.000
71	D	71	TYR	0	-0.039	-0.043	37.833	-0.096	-0.096	0.000	0.000	0.000	0.000
72	D	72	TYR	0	-0.047	-0.056	35.026	-0.177	-0.177	0.000	0.000	0.000	0.000
73	D	73	HIS	0	-0.028	0.020	41.356	-0.283	-0.283	0.000	0.000	0.000	0.000
74	D	74	THR	0	0.005	-0.005	40.757	-0.182	-0.182	0.000	0.000	0.000	0.000
75	D	75	THR	0	0.033	0.014	40.200	0.130	0.130	0.000	0.000	0.000	0.000
76	D	76	ASP	-1	-0.830	-0.861	39.798	8.255	8.255	0.000	0.000	0.000	0.000
77	D	77	PRO	0	0.024	-0.001	35.456	0.176	0.176	0.000	0.000	0.000	0.000
78	D	78	SER	0	-0.073	-0.049	35.035	0.288	0.288	0.000	0.000	0.000	0.000
79	D	79	PHE	0	0.018	0.012	36.574	0.091	0.091	0.000	0.000	0.000	0.000
80	D	80	LEU	0	0.060	0.021	32.612	0.004	0.004	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.038	0.031	32.792	0.100	0.100	0.000	0.000	0.000	0.000
82	D	82	ARG	1	0.801	0.876	33.752	-7.954	-7.954	0.000	0.000	0.000	0.000
83	D	83	TYR	0	0.000	0.003	35.805	-0.189	-0.189	0.000	0.000	0.000	0.000
84	D	84	MET	0	-0.010	-0.002	31.422	0.021	0.021	0.000	0.000	0.000	0.000
85	D	85	SER	0	-0.041	-0.026	34.188	0.090	0.090	0.000	0.000	0.000	0.000
86	D	86	ALA	0	0.008	0.012	35.337	-0.083	-0.083	0.000	0.000	0.000	0.000
87	D	87	LEU	0	0.056	0.029	34.105	-0.067	-0.067	0.000	0.000	0.000	0.000
88	D	88	ASN	0	-0.060	-0.032	31.937	0.010	0.010	0.000	0.000	0.000	0.000
89	D	89	HIS	0	-0.059	-0.056	34.990	0.031	0.031	0.000	0.000	0.000	0.000
90	D	90	THR	0	0.032	0.017	38.381	-0.067	-0.067	0.000	0.000	0.000	0.000
91	D	91	LYS	1	0.889	0.946	31.482	-10.442	-10.442	0.000	0.000	0.000	0.000
92	D	92	LYS	1	0.873	0.944	34.975	-9.190	-9.190	0.000	0.000	0.000	0.000
93	D	93	TRP	0	-0.062	-0.024	39.399	-0.194	-0.194	0.000	0.000	0.000	0.000
94	D	94	LYS	1	0.872	0.925	41.151	-7.830	-7.830	0.000	0.000	0.000	0.000
95	D	95	TYR	0	0.056	-0.002	42.589	-0.153	-0.153	0.000	0.000	0.000	0.000
96	D	96	PRO	0	-0.055	-0.012	47.281	-0.011	-0.011	0.000	0.000	0.000	0.000
97	D	97	GLN	0	0.056	0.007	49.601	-0.112	-0.112	0.000	0.000	0.000	0.000
98	D	98	VAL	0	-0.008	-0.003	52.824	-0.082	-0.082	0.000	0.000	0.000	0.000
99	D	99	ASN	0	-0.049	-0.040	56.299	-0.020	-0.020	0.000	0.000	0.000	0.000
100	D	100	GLY	0	0.024	0.010	56.446	-0.059	-0.059	0.000	0.000	0.000	0.000
101	D	101	LEU	0	-0.046	0.004	54.627	0.024	0.024	0.000	0.000	0.000	0.000
102	D	102	THR	0	0.038	0.010	48.069	-0.012	-0.012	0.000	0.000	0.000	0.000
103	D	103	SER	0	-0.004	-0.013	51.467	-0.039	-0.039	0.000	0.000	0.000	0.000
104	D	104	ILE	0	0.001	-0.005	46.903	0.147	0.147	0.000	0.000	0.000	0.000
105	D	105	LYS	1	0.910	0.966	48.348	-6.701	-6.701	0.000	0.000	0.000	0.000
106	D	106	TRP	0	0.049	0.029	48.620	0.181	0.181	0.000	0.000	0.000	0.000
107	D	107	ALA	0	-0.004	-0.013	45.374	0.049	0.049	0.000	0.000	0.000	0.000
108	D	108	ASP	-1	-0.859	-0.919	43.365	7.576	7.576	0.000	0.000	0.000	0.000
109	D	109	ASN	0	-0.040	-0.030	46.456	-0.081	-0.081	0.000	0.000	0.000	0.000
110	D	110	ASN	0	0.063	0.038	46.686	-0.184	-0.184	0.000	0.000	0.000	0.000
111	D	111	SER	0	0.019	0.006	49.343	-0.012	-0.012	0.000	0.000	0.000	0.000
112	D	112	TYR	0	0.024	0.025	47.939	-0.100	-0.100	0.000	0.000	0.000	0.000
113	D	113	LEU	0	0.027	0.011	46.446	-0.031	-0.031	0.000	0.000	0.000	0.000
114	D	114	ALA	0	-0.005	0.006	50.617	-0.007	-0.007	0.000	0.000	0.000	0.000
115	D	115	THR	0	0.018	0.008	52.211	-0.097	-0.097	0.000	0.000	0.000	0.000
116	D	116	ALA	0	0.029	0.038	52.388	-0.084	-0.084	0.000	0.000	0.000	0.000
117	D	117	LEU	0	0.029	0.011	48.616	-0.036	-0.036	0.000	0.000	0.000	0.000
118	D	118	LEU	0	-0.011	-0.008	52.131	-0.039	-0.039	0.000	0.000	0.000	0.000
119	D	119	THR	0	-0.032	-0.034	55.204	-0.129	-0.129	0.000	0.000	0.000	0.000
120	D	120	LEU	0	0.000	0.003	51.357	-0.072	-0.072	0.000	0.000	0.000	0.000
121	D	121	GLN	0	-0.047	-0.008	52.457	0.028	0.028	0.000	0.000	0.000	0.000
122	D	122	GLN	0	-0.058	-0.030	55.203	-0.179	-0.179	0.000	0.000	0.000	0.000
123	D	123	ILE	0	-0.036	-0.002	57.428	-0.126	-0.126	0.000	0.000	0.000	0.000
124	D	124	GLU	-1	-0.896	-0.929	57.374	5.433	5.433	0.000	0.000	0.000	0.000
125	D	125	LEU	0	-0.011	-0.005	53.390	-0.049	-0.049	0.000	0.000	0.000	0.000
126	D	126	LYS	1	0.946	0.971	51.965	-5.956	-5.956	0.000	0.000	0.000	0.000
127	D	127	PHE	0	0.001	-0.014	48.677	-0.072	-0.072	0.000	0.000	0.000	0.000
128	D	128	ASN	0	0.005	0.002	49.256	-0.014	-0.014	0.000	0.000	0.000	0.000
129	D	129	PRO	0	0.035	0.021	44.512	0.063	0.063	0.000	0.000	0.000	0.000
130	D	130	PRO	0	0.013	0.011	41.645	-0.047	-0.047	0.000	0.000	0.000	0.000
131	D	131	ALA	0	0.057	0.061	40.455	-0.003	-0.003	0.000	0.000	0.000	0.000
132	D	132	LEU	0	-0.018	-0.011	41.830	-0.005	-0.005	0.000	0.000	0.000	0.000
133	D	133	GLN	0	0.010	-0.004	45.064	-0.118	-0.118	0.000	0.000	0.000	0.000
134	D	134	ASP	-1	-0.833	-0.912	40.886	7.733	7.733	0.000	0.000	0.000	0.000
135	D	135	ALA	0	-0.046	-0.031	41.797	-0.007	-0.007	0.000	0.000	0.000	0.000
136	D	136	TYR	0	-0.045	-0.031	43.185	-0.109	-0.109	0.000	0.000	0.000	0.000
137	D	137	TYR	0	0.032	0.014	45.119	-0.198	-0.198	0.000	0.000	0.000	0.000
138	D	138	ARG	1	0.862	0.928	40.882	-7.770	-7.770	0.000	0.000	0.000	0.000
139	D	139	ALA	0	0.056	0.009	44.274	-0.039	-0.039	0.000	0.000	0.000	0.000
140	D	140	ARG	1	0.832	0.938	46.375	-6.217	-6.217	0.000	0.000	0.000	0.000
141	D	141	ALA	0	-0.049	-0.016	45.539	-0.079	-0.079	0.000	0.000	0.000	0.000
142	D	142	GLY	0	0.022	0.018	46.943	-0.020	-0.020	0.000	0.000	0.000	0.000
143	D	143	GLU	-1	-0.947	-0.947	40.191	8.144	8.144	0.000	0.000	0.000	0.000
144	D	144	ALA	0	0.025	0.003	43.172	0.056	0.056	0.000	0.000	0.000	0.000
145	D	145	ALA	0	-0.008	0.005	39.954	-0.003	-0.003	0.000	0.000	0.000	0.000
146	D	146	ASN	0	0.035	0.011	36.464	0.164	0.164	0.000	0.000	0.000	0.000
147	D	147	PHE	0	0.053	0.030	40.120	-0.026	-0.026	0.000	0.000	0.000	0.000
148	D	148	CYS	0	-0.018	-0.019	43.557	-0.105	-0.105	0.000	0.000	0.000	0.000
149	D	149	ALA	0	-0.020	0.009	39.098	-0.049	-0.049	0.000	0.000	0.000	0.000
150	D	150	LEU	0	0.042	0.023	39.750	0.019	0.019	0.000	0.000	0.000	0.000
151	D	151	ILE	0	-0.042	-0.012	42.262	-0.094	-0.094	0.000	0.000	0.000	0.000
152	D	152	LEU	0	-0.014	-0.007	42.592	-0.057	-0.057	0.000	0.000	0.000	0.000
153	D	153	ALA	0	0.016	0.017	40.275	-0.052	-0.052	0.000	0.000	0.000	0.000
154	D	154	TYR	0	-0.017	-0.048	42.274	0.010	0.010	0.000	0.000	0.000	0.000
155	D	155	CYS	0	-0.050	-0.009	44.978	-0.159	-0.159	0.000	0.000	0.000	0.000
156	D	156	ASN	0	-0.029	-0.002	43.758	-0.060	-0.060	0.000	0.000	0.000	0.000
157	D	157	LYS	1	0.882	0.979	44.981	-6.598	-6.598	0.000	0.000	0.000	0.000
158	D	158	THR	0	0.009	0.004	40.765	0.243	0.243	0.000	0.000	0.000	0.000
159	D	159	VAL	0	0.023	0.009	40.974	-0.200	-0.200	0.000	0.000	0.000	0.000
160	D	160	GLY	0	0.002	0.003	43.216	0.077	0.077	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.859	-0.901	45.786	6.928	6.928	0.000	0.000	0.000	0.000
162	D	162	LEU	0	-0.020	-0.004	47.598	-0.009	-0.009	0.000	0.000	0.000	0.000
163	D	163	GLY	0	0.043	-0.001	50.989	0.057	0.057	0.000	0.000	0.000	0.000
164	D	164	ASP	-1	-0.802	-0.880	52.070	5.603	5.603	0.000	0.000	0.000	0.000
165	D	165	VAL	0	0.038	0.002	54.616	0.077	0.077	0.000	0.000	0.000	0.000
166	D	166	ARG	1	0.904	0.952	55.945	-5.407	-5.407	0.000	0.000	0.000	0.000
167	D	167	GLU	-1	-0.857	-0.923	51.998	6.299	6.299	0.000	0.000	0.000	0.000
168	D	168	THR	0	-0.005	-0.010	50.383	0.123	0.123	0.000	0.000	0.000	0.000
169	D	169	MET	0	-0.038	-0.025	52.532	0.112	0.112	0.000	0.000	0.000	0.000
170	D	170	SER	0	0.026	0.021	55.072	-0.050	-0.050	0.000	0.000	0.000	0.000
171	D	171	TYR	0	0.003	0.002	49.940	0.008	0.008	0.000	0.000	0.000	0.000
172	D	172	LEU	0	-0.002	-0.012	48.328	0.048	0.048	0.000	0.000	0.000	0.000
173	D	173	PHE	0	0.005	-0.018	51.484	-0.007	-0.007	0.000	0.000	0.000	0.000
174	D	174	GLN	0	-0.044	-0.019	52.014	0.002	0.002	0.000	0.000	0.000	0.000
175	D	175	HIS	0	0.003	0.017	46.584	0.028	0.028	0.000	0.000	0.000	0.000
176	D	176	ALA	0	-0.024	-0.014	50.870	0.078	0.078	0.000	0.000	0.000	0.000
177	D	177	ASN	0	-0.039	-0.010	53.439	-0.084	-0.084	0.000	0.000	0.000	0.000
178	D	178	LEU	0	0.000	-0.021	55.199	-0.085	-0.085	0.000	0.000	0.000	0.000
179	D	179	ASP	-1	-0.857	-0.925	58.144	5.490	5.490	0.000	0.000	0.000	0.000
180	D	180	SER	0	-0.079	-0.038	60.209	-0.118	-0.118	0.000	0.000	0.000	0.000
181	D	181	CYS	0	-0.056	-0.004	61.757	-0.062	-0.062	0.000	0.000	0.000	0.000
182	D	182	LYS	1	0.845	0.909	64.105	-4.604	-4.604	0.000	0.000	0.000	0.000
183	D	183	ARG	1	0.866	0.944	66.716	-4.935	-4.935	0.000	0.000	0.000	0.000
184	D	184	VAL	0	-0.023	-0.008	69.433	0.020	0.020	0.000	0.000	0.000	0.000
185	D	185	LEU	0	0.008	0.001	70.314	-0.032	-0.032	0.000	0.000	0.000	0.000
186	D	186	ASN	0	0.018	-0.013	74.229	0.002	0.002	0.000	0.000	0.000	0.000
187	D	187	VAL	0	-0.009	-0.002	75.606	0.001	0.001	0.000	0.000	0.000	0.000
188	D	188	VAL	0	0.037	0.017	78.576	-0.037	-0.037	0.000	0.000	0.000	0.000
189	D	189	CYS	0	-0.053	-0.026	81.968	-0.011	-0.011	0.000	0.000	0.000	0.000
190	D	190	LYS	1	0.980	0.991	83.776	-3.624	-3.624	0.000	0.000	0.000	0.000
191	D	191	THR	0	-0.025	-0.027	86.297	-0.032	-0.032	0.000	0.000	0.000	0.000
192	D	192	CYS	0	-0.017	-0.027	81.097	-0.020	-0.020	0.000	0.000	0.000	0.000
193	D	193	GLY	0	0.084	0.051	84.464	0.001	0.001	0.000	0.000	0.000	0.000
194	D	194	GLN	0	0.004	0.005	81.990	0.031	0.031	0.000	0.000	0.000	0.000
195	D	195	GLN	0	-0.019	-0.007	75.339	0.049	0.049	0.000	0.000	0.000	0.000
196	D	196	GLN	0	0.036	0.025	76.114	0.017	0.017	0.000	0.000	0.000	0.000
197	D	197	THR	0	-0.013	0.003	71.526	0.017	0.017	0.000	0.000	0.000	0.000
198	D	198	THR	0	-0.037	-0.032	68.973	-0.020	-0.020	0.000	0.000	0.000	0.000
199	D	199	LEU	0	-0.004	0.006	66.036	0.026	0.026	0.000	0.000	0.000	0.000
200	D	200	LYS	1	0.986	0.979	63.515	-4.982	-4.982	0.000	0.000	0.000	0.000
201	D	201	GLY	0	0.060	0.047	60.280	0.043	0.043	0.000	0.000	0.000	0.000
202	D	202	VAL	0	0.062	0.021	56.504	-0.070	-0.070	0.000	0.000	0.000	0.000
203	D	203	GLU	-1	-0.943	-0.973	59.826	5.088	5.088	0.000	0.000	0.000	0.000
204	D	204	ALA	0	-0.033	-0.020	62.934	-0.105	-0.105	0.000	0.000	0.000	0.000
205	D	205	VAL	0	0.008	0.000	60.519	-0.082	-0.082	0.000	0.000	0.000	0.000
206	D	206	MET	0	-0.013	0.003	58.895	0.019	0.019	0.000	0.000	0.000	0.000
207	D	207	TYR	0	-0.001	0.007	63.475	-0.069	-0.069	0.000	0.000	0.000	0.000
208	D	208	MET	0	0.003	0.009	64.176	0.036	0.036	0.000	0.000	0.000	0.000
209	D	209	GLY	0	-0.037	-0.028	66.605	-0.054	-0.054	0.000	0.000	0.000	0.000
210	D	210	THR	0	-0.028	-0.025	69.566	-0.077	-0.077	0.000	0.000	0.000	0.000
211	D	211	LEU	0	0.049	0.046	67.357	0.047	0.047	0.000	0.000	0.000	0.000
212	D	212	SER	0	-0.013	0.014	70.043	0.015	0.015	0.000	0.000	0.000	0.000
213	D	213	TYR	0	0.008	-0.049	70.791	-0.031	-0.031	0.000	0.000	0.000	0.000
214	D	214	GLU	-1	-0.796	-0.894	72.597	4.300	4.300	0.000	0.000	0.000	0.000
215	D	215	GLN	0	0.015	0.011	75.879	-0.084	-0.084	0.000	0.000	0.000	0.000
216	D	216	PHE	0	-0.016	0.003	70.701	-0.035	-0.035	0.000	0.000	0.000	0.000
217	D	217	LYS	1	0.901	0.940	73.813	-4.446	-4.446	0.000	0.000	0.000	0.000
218	D	218	LYS	1	0.871	0.940	77.072	-4.122	-4.122	0.000	0.000	0.000	0.000
219	D	219	GLY	0	-0.013	0.005	78.474	-0.055	-0.055	0.000	0.000	0.000	0.000
220	D	220	VAL	0	-0.095	-0.043	74.279	-0.007	-0.007	0.000	0.000	0.000	0.000
221	D	221	GLN	0	0.029	0.013	77.704	-0.021	-0.021	0.000	0.000	0.000	0.000
222	D	222	ILE	0	-0.019	-0.004	73.693	0.078	0.078	0.000	0.000	0.000	0.000
223	D	223	PRO	0	0.026	0.012	74.979	-0.058	-0.058	0.000	0.000	0.000	0.000
224	D	224	CYS	0	0.029	0.030	76.693	0.025	0.025	0.000	0.000	0.000	0.000
225	D	225	THR	0	0.080	0.026	76.970	-0.009	-0.009	0.000	0.000	0.000	0.000
226	D	226	CYS	0	-0.106	-0.014	78.613	-0.034	-0.034	0.000	0.000	0.000	0.000
227	D	227	GLY	0	0.073	0.040	81.284	-0.039	-0.039	0.000	0.000	0.000	0.000
228	D	228	LYS	1	0.885	0.921	82.384	-3.760	-3.760	0.000	0.000	0.000	0.000
229	D	229	GLN	0	0.004	-0.011	78.922	0.077	0.077	0.000	0.000	0.000	0.000
230	D	230	ALA	0	-0.028	-0.006	79.342	-0.059	-0.059	0.000	0.000	0.000	0.000
231	D	231	THR	0	0.017	-0.008	79.927	0.009	0.009	0.000	0.000	0.000	0.000
232	D	232	LYS	1	0.902	0.955	71.377	-4.575	-4.575	0.000	0.000	0.000	0.000
233	D	233	TYR	0	0.028	0.017	76.690	-0.005	-0.005	0.000	0.000	0.000	0.000
234	D	234	LEU	0	-0.011	-0.005	71.769	0.020	0.020	0.000	0.000	0.000	0.000
235	D	235	VAL	0	0.035	0.028	75.367	-0.040	-0.040	0.000	0.000	0.000	0.000
236	D	236	GLN	0	0.062	0.034	72.896	-0.052	-0.052	0.000	0.000	0.000	0.000
237	D	237	GLN	0	-0.046	-0.010	67.116	0.014	0.014	0.000	0.000	0.000	0.000
238	D	238	GLU	-1	-0.869	-0.914	68.378	4.589	4.589	0.000	0.000	0.000	0.000
239	D	239	SER	0	0.065	0.015	63.978	0.046	0.046	0.000	0.000	0.000	0.000
240	D	240	PRO	0	0.067	0.036	61.229	-0.060	-0.060	0.000	0.000	0.000	0.000
241	D	241	PHE	0	-0.021	-0.012	59.105	-0.032	-0.032	0.000	0.000	0.000	0.000
242	D	242	VAL	0	-0.030	-0.004	64.286	-0.007	-0.007	0.000	0.000	0.000	0.000
243	D	243	MET	0	-0.025	-0.004	59.339	0.048	0.048	0.000	0.000	0.000	0.000
244	D	244	MET	0	-0.067	-0.010	64.289	-0.041	-0.041	0.000	0.000	0.000	0.000
245	D	245	SER	0	0.017	-0.022	62.632	0.031	0.031	0.000	0.000	0.000	0.000
246	D	246	ALA	0	-0.015	-0.020	65.499	-0.083	-0.083	0.000	0.000	0.000	0.000
247	D	247	PRO	0	0.016	0.005	65.486	0.063	0.063	0.000	0.000	0.000	0.000
248	D	248	PRO	0	0.008	0.013	63.585	-0.073	-0.073	0.000	0.000	0.000	0.000
249	D	249	ALA	0	0.013	0.011	66.620	-0.048	-0.048	0.000	0.000	0.000	0.000
250	D	250	GLN	0	-0.027	-0.016	70.078	0.084	0.084	0.000	0.000	0.000	0.000
251	D	251	TYR	0	0.016	0.005	70.658	-0.085	-0.085	0.000	0.000	0.000	0.000
252	D	252	GLU	-1	-0.825	-0.913	71.618	4.357	4.357	0.000	0.000	0.000	0.000
253	D	253	LEU	0	-0.036	-0.003	67.137	-0.003	-0.003	0.000	0.000	0.000	0.000
254	D	254	LYS	1	0.906	0.948	71.659	-4.328	-4.328	0.000	0.000	0.000	0.000
255	D	255	HIS	1	0.919	0.969	70.841	-4.560	-4.560	0.000	0.000	0.000	0.000
256	D	256	GLY	0	-0.018	-0.001	71.281	-0.066	-0.066	0.000	0.000	0.000	0.000
257	D	257	THR	0	-0.052	-0.040	72.588	0.006	0.006	0.000	0.000	0.000	0.000
258	D	258	PHE	0	0.002	0.007	66.190	0.004	0.004	0.000	0.000	0.000	0.000
259	D	259	THR	0	-0.013	0.004	63.072	-0.049	-0.049	0.000	0.000	0.000	0.000
260	D	260	CYS	0	0.005	0.002	61.509	0.039	0.039	0.000	0.000	0.000	0.000
261	D	261	ALA	0	-0.004	0.002	63.464	-0.039	-0.039	0.000	0.000	0.000	0.000
262	D	262	SER	0	0.011	0.013	60.118	0.086	0.086	0.000	0.000	0.000	0.000
263	D	263	GLU	-1	-0.814	-0.883	61.806	5.065	5.065	0.000	0.000	0.000	0.000
264	D	264	TYR	0	-0.015	-0.013	57.419	0.129	0.129	0.000	0.000	0.000	0.000
265	D	265	THR	0	-0.038	-0.016	60.595	-0.111	-0.111	0.000	0.000	0.000	0.000
266	D	266	GLY	0	0.052	0.014	60.339	0.114	0.114	0.000	0.000	0.000	0.000
267	D	267	ASN	0	-0.030	-0.022	60.054	-0.020	-0.020	0.000	0.000	0.000	0.000
268	D	268	TYR	0	0.019	0.004	58.184	0.101	0.101	0.000	0.000	0.000	0.000
269	D	269	GLN	0	-0.034	0.007	55.553	0.114	0.114	0.000	0.000	0.000	0.000
270	D	270	CYS	0	0.009	-0.001	54.926	0.155	0.155	0.000	0.000	0.000	0.000
271	D	271	GLY	0	0.032	0.008	55.836	-0.142	-0.142	0.000	0.000	0.000	0.000
272	D	272	HIS	0	-0.060	-0.023	55.180	0.204	0.204	0.000	0.000	0.000	0.000
273	D	273	TYR	0	0.024	0.012	55.934	-0.094	-0.094	0.000	0.000	0.000	0.000
274	D	274	LYS	1	0.876	0.935	57.393	-5.211	-5.211	0.000	0.000	0.000	0.000
275	D	275	HIS	0	0.066	0.026	58.193	-0.055	-0.055	0.000	0.000	0.000	0.000
276	D	276	ILE	0	0.011	0.006	60.256	-0.049	-0.049	0.000	0.000	0.000	0.000
277	D	277	THR	0	-0.026	-0.028	61.304	-0.018	-0.018	0.000	0.000	0.000	0.000
278	D	278	SER	0	-0.011	-0.024	63.793	-0.088	-0.088	0.000	0.000	0.000	0.000
279	D	279	LYS	1	0.922	0.974	60.441	-5.337	-5.337	0.000	0.000	0.000	0.000
280	D	280	GLU	-1	-0.804	-0.887	66.844	4.872	4.872	0.000	0.000	0.000	0.000
281	D	281	THR	0	-0.048	-0.034	68.622	-0.122	-0.122	0.000	0.000	0.000	0.000
282	D	282	LEU	0	-0.060	-0.009	67.913	0.076	0.076	0.000	0.000	0.000	0.000
283	D	283	TYR	0	-0.018	-0.053	63.083	0.005	0.005	0.000	0.000	0.000	0.000
284	D	284	CYS	0	-0.014	0.001	63.063	0.068	0.068	0.000	0.000	0.000	0.000
285	D	285	ILE	0	-0.037	-0.016	56.816	0.014	0.014	0.000	0.000	0.000	0.000
286	D	286	ASP	-1	-0.832	-0.915	57.317	5.732	5.732	0.000	0.000	0.000	0.000
287	D	287	GLY	0	0.056	0.025	53.687	0.063	0.063	0.000	0.000	0.000	0.000
288	D	288	ALA	0	-0.033	-0.021	52.411	0.026	0.026	0.000	0.000	0.000	0.000
289	D	289	LEU	0	-0.010	0.012	54.289	-0.056	-0.056	0.000	0.000	0.000	0.000
290	D	290	LEU	0	0.012	0.014	57.912	-0.005	-0.005	0.000	0.000	0.000	0.000
291	D	291	THR	0	-0.017	-0.009	60.720	-0.066	-0.066	0.000	0.000	0.000	0.000
292	D	292	LYS	1	0.916	0.955	64.358	-4.919	-4.919	0.000	0.000	0.000	0.000
293	D	293	SER	0	-0.006	-0.012	67.395	-0.049	-0.049	0.000	0.000	0.000	0.000
294	D	294	SER	0	0.012	0.011	70.479	0.037	0.037	0.000	0.000	0.000	0.000
295	D	295	GLU	-1	-0.879	-0.935	73.163	4.262	4.262	0.000	0.000	0.000	0.000
296	D	296	TYR	0	-0.007	-0.022	65.177	0.013	0.013	0.000	0.000	0.000	0.000
297	D	297	LYS	1	0.820	0.886	70.972	-4.341	-4.341	0.000	0.000	0.000	0.000
298	D	298	GLY	0	0.040	0.026	68.232	0.029	0.029	0.000	0.000	0.000	0.000
299	D	299	PRO	0	0.016	0.014	65.409	-0.056	-0.056	0.000	0.000	0.000	0.000
300	D	300	ILE	0	-0.015	0.000	65.551	0.107	0.107	0.000	0.000	0.000	0.000
301	D	301	THR	0	0.018	-0.009	61.678	-0.031	-0.031	0.000	0.000	0.000	0.000
302	D	302	ASP	-1	-0.816	-0.892	60.762	5.436	5.436	0.000	0.000	0.000	0.000
303	D	303	VAL	0	-0.044	-0.021	63.824	0.002	0.002	0.000	0.000	0.000	0.000
304	D	304	PHE	0	0.036	0.008	59.396	0.002	0.002	0.000	0.000	0.000	0.000
305	D	305	TYR	0	-0.013	-0.045	64.562	-0.070	-0.070	0.000	0.000	0.000	0.000
306	D	306	LYS	1	0.924	0.957	64.768	-4.910	-4.910	0.000	0.000	0.000	0.000
307	D	307	GLU	-1	-0.854	-0.883	66.631	4.548	4.548	0.000	0.000	0.000	0.000
308	D	308	ASN	0	-0.017	-0.012	67.165	0.059	0.059	0.000	0.000	0.000	0.000
309	D	309	SER	0	-0.031	-0.050	68.707	0.028	0.028	0.000	0.000	0.000	0.000
310	D	310	TYR	0	0.002	0.007	71.452	-0.055	-0.055	0.000	0.000	0.000	0.000
311	D	311	THR	0	-0.006	-0.013	74.313	0.043	0.043	0.000	0.000	0.000	0.000
312	D	312	THR	0	-0.067	-0.033	77.153	-0.023	-0.023	0.000	0.000	0.000	0.000
313	D	313	THR	-1	-0.903	-0.921	79.755	3.900	3.900	0.000	0.000	0.000	0.000
314	D	601	HOH	0	-0.002	0.011	67.814	-0.033	-0.033	0.000	0.000	0.000	0.000
315	D	602	HOH	0	0.027	0.018	74.686	-0.009	-0.009	0.000	0.000	0.000	0.000
316	D	603	HOH	0	-0.035	-0.038	43.290	0.087	0.087	0.000	0.000	0.000	0.000
317	D	604	HOH	0	-0.019	-0.022	59.192	-0.028	-0.028	0.000	0.000	0.000	0.000
318	D	605	HOH	0	-0.036	-0.037	44.764	0.087	0.087	0.000	0.000	0.000	0.000
319	D	606	HOH	0	-0.026	-0.028	82.905	0.021	0.021	0.000	0.000	0.000	0.000
320	D	607	HOH	0	-0.056	-0.042	60.356	0.032	0.032	0.000	0.000	0.000	0.000
321	D	608	HOH	0	0.017	0.017	38.673	-0.086	-0.086	0.000	0.000	0.000	0.000
322	D	609	HOH	0	-0.002	-0.009	45.913	0.036	0.036	0.000	0.000	0.000	0.000
323	D	610	HOH	0	-0.021	-0.011	69.028	-0.023	-0.023	0.000	0.000	0.000	0.000
324	D	611	HOH	0	0.028	0.013	63.095	0.029	0.029	0.000	0.000	0.000	0.000
325	D	612	HOH	0	-0.021	-0.017	42.075	0.057	0.057	0.000	0.000	0.000	0.000
326	D	613	HOH	0	0.015	0.008	59.649	-0.036	-0.036	0.000	0.000	0.000	0.000
327	D	614	HOH	0	-0.047	-0.035	54.624	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:GLU )