FMO DATABASE

FMODB ID: LZ539

Calculation Name: 5JD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JD6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2733964.829238
FMO2-HF: Nuclear repulsion	2647032.86348
FMO2-HF: Total energy	-86931.965758
FMO2-MP2: Total energy	-87185.022778

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
50.791	59.433	9.652	-7.731	-10.56	0.03

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.921 / q_NPA : -0.989

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	5	LEU	0	0.019	0.005	3.793	0.484	2.693	-0.037	-0.978	-1.193	0.002
4	A	6	LYS	1	0.875	0.952	6.182	-37.582	-37.582	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.018	-0.021	8.991	-1.395	-1.395	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.859	-0.917	12.074	22.823	22.823	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.011	0.002	15.019	-0.428	-0.428	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.788	0.877	17.573	-14.671	-14.671	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.012	-0.004	13.807	0.018	0.018	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.027	0.011	10.495	0.236	0.236	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.055	-0.032	8.067	-1.220	-1.220	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.059	0.052	3.277	-7.239	-4.391	0.141	-1.494	-1.495	0.012
13	A	15	GLU	-1	-0.833	-0.941	3.823	24.439	24.792	0.001	-0.121	-0.233	0.000
14	A	16	LYS	1	0.945	0.990	1.908	-45.100	-43.364	9.329	-4.563	-6.501	0.011
15	A	17	GLY	0	0.041	0.027	3.716	-6.173	-6.091	0.010	-0.028	-0.064	0.000
16	A	18	GLU	-1	-0.999	-1.007	7.071	25.718	25.718	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.012	0.003	10.208	-1.477	-1.477	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.036	0.015	13.172	0.370	0.370	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.008	0.018	12.122	1.670	1.670	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.008	-0.006	11.293	-1.678	-1.678	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.046	-0.015	10.745	2.731	2.731	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.005	-0.002	8.930	-2.021	-2.021	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.034	-0.028	12.059	0.311	0.311	0.000	0.000	0.000	0.000
24	A	26	HIS	0	0.040	0.018	12.700	-1.641	-1.641	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.037	-0.028	14.684	-1.180	-1.180	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.057	-0.040	17.208	0.317	0.317	0.000	0.000	0.000	0.000
27	A	29	MET	0	-0.002	-0.003	17.278	-0.229	-0.229	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.029	0.007	14.961	0.170	0.170	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.076	0.044	12.508	-0.185	-0.185	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.011	-0.026	7.105	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.012	0.008	7.724	1.827	1.827	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.080	-0.052	9.311	-2.591	-2.591	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.056	-0.002	8.604	-2.626	-2.626	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.791	-0.890	6.013	44.347	44.347	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.011	0.009	7.405	0.304	0.304	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.027	-0.020	9.558	-0.987	-0.987	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.008	-0.017	3.251	-4.345	-3.009	0.209	-0.544	-1.001	0.005
38	A	40	ASP	-1	-0.868	-0.934	4.893	46.049	46.127	-0.001	-0.003	-0.073	0.000
39	A	41	TYR	0	-0.118	-0.094	6.728	-3.114	-3.114	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.012	-0.022	9.654	-1.267	-1.267	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.010	0.017	5.327	-2.154	-2.154	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.927	-0.954	6.668	29.765	29.765	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.799	0.900	9.878	-23.266	-23.266	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.021	0.025	11.795	-1.428	-1.428	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.052	-0.047	11.391	-1.152	-1.152	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.879	0.942	8.599	-24.224	-24.224	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.031	0.006	6.390	-2.794	-2.794	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.025	-0.026	6.408	5.141	5.141	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.012	0.009	6.224	-4.058	-4.058	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.026	-0.005	8.485	1.281	1.281	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.815	-0.915	10.240	27.572	27.572	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.026	-0.011	13.012	-1.880	-1.880	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.002	0.014	16.579	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.012	-0.011	17.576	-1.246	-1.246	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.049	-0.005	20.872	-0.841	-0.841	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.015	-0.002	21.072	-0.482	-0.482	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.001	0.025	22.978	-0.407	-0.407	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.018	-0.010	25.264	-0.601	-0.601	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.026	0.003	28.348	0.195	0.195	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.040	-0.055	30.248	0.016	0.016	0.000	0.000	0.000	0.000
61	A	63	LYS	1	1.003	1.032	27.192	-11.867	-11.867	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.005	0.021	25.411	0.403	0.403	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.009	-0.005	26.653	-0.372	-0.372	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.085	0.035	24.684	0.350	0.350	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.031	0.010	24.801	0.335	0.335	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.136	-0.086	24.123	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.010	0.015	20.708	0.232	0.232	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.077	0.044	20.704	0.666	0.666	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.931	0.957	22.049	-11.229	-11.229	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.005	0.004	16.118	0.063	0.063	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.045	0.022	16.225	0.511	0.511	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.841	0.921	18.371	-12.746	-12.746	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.833	-0.906	20.629	14.396	14.396	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.032	-0.008	11.095	0.071	0.071	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.015	-0.001	16.534	0.708	0.708	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.824	-0.910	17.654	13.861	13.861	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.109	-0.045	14.145	-0.318	-0.318	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.865	0.934	10.685	-25.868	-25.868	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.014	0.015	16.209	0.087	0.087	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.027	-0.010	11.869	0.128	0.128	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.895	-0.958	18.794	12.933	12.933	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.049	-0.029	20.255	-0.674	-0.674	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.010	-0.004	16.033	0.830	0.830	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.031	0.030	15.846	-1.022	-1.022	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.028	-0.003	15.377	1.455	1.455	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.045	0.035	12.826	-0.883	-0.883	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.007	0.002	15.084	1.039	1.039	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.048	0.014	16.454	-0.273	-0.273	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.056	-0.031	18.322	-0.268	-0.268	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.018	-0.020	20.789	-0.512	-0.512	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.066	0.038	17.688	-0.420	-0.420	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.057	0.009	18.661	0.031	0.031	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.063	-0.012	20.618	-0.266	-0.266	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.055	-0.038	19.710	-0.574	-0.574	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.059	0.025	18.829	-0.295	-0.295	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.056	0.036	20.689	-0.463	-0.463	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.038	0.010	24.285	-0.555	-0.555	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.016	-0.001	21.736	-0.458	-0.458	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.003	-0.019	22.504	-0.306	-0.306	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.897	0.956	24.837	-10.730	-10.730	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.175	-0.093	26.682	-0.377	-0.377	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.006	-0.020	24.067	-0.346	-0.346	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.044	0.035	24.914	0.545	0.545	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.926	-0.973	25.976	11.457	11.457	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.018	0.010	21.235	0.118	0.118	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.083	-0.043	20.975	0.947	0.947	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.009	0.008	19.869	-1.050	-1.050	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.010	0.004	20.512	-0.542	-0.542	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.037	-0.011	20.186	0.872	0.872	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.017	0.006	17.710	-0.494	-0.494	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.004	-0.015	19.052	0.691	0.691	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.006	0.002	17.881	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.078	0.050	20.404	0.605	0.605	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.056	-0.020	21.882	0.397	0.397	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.025	-0.016	23.203	-0.473	-0.473	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.045	0.005	25.786	0.236	0.236	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.026	0.001	28.199	-0.443	-0.443	0.000	0.000	0.000	0.000
118	A	153	LYS	1	0.934	0.946	20.257	-13.932	-13.932	0.000	0.000	0.000	0.000
119	A	154	GLU	-1	-0.848	-0.956	19.939	12.839	12.839	0.000	0.000	0.000	0.000
120	A	155	ILE	0	0.017	0.036	18.448	0.077	0.077	0.000	0.000	0.000	0.000
121	A	156	VAL	0	-0.031	-0.016	20.779	-0.288	-0.288	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.911	-0.963	22.257	12.649	12.649	0.000	0.000	0.000	0.000
123	A	158	GLU	-1	-0.893	-0.937	19.093	15.865	15.865	0.000	0.000	0.000	0.000
124	A	159	VAL	0	-0.107	-0.055	22.269	0.086	0.086	0.000	0.000	0.000	0.000
125	A	160	TYR	0	-0.023	-0.026	25.004	-0.658	-0.658	0.000	0.000	0.000	0.000
126	A	161	GLU	-1	-0.799	-0.897	22.831	12.769	12.769	0.000	0.000	0.000	0.000
127	A	162	THR	0	-0.093	-0.056	25.442	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	163	VAL	0	-0.064	-0.027	27.187	-0.381	-0.381	0.000	0.000	0.000	0.000
129	A	164	SER	0	-0.003	-0.005	29.608	-0.592	-0.592	0.000	0.000	0.000	0.000
130	A	165	ASP	-1	-0.864	-0.920	26.708	11.861	11.861	0.000	0.000	0.000	0.000
131	A	166	ARG	1	0.883	0.962	29.253	-9.783	-9.783	0.000	0.000	0.000	0.000
132	A	167	ASN	0	0.006	-0.019	29.572	-0.456	-0.456	0.000	0.000	0.000	0.000
133	A	168	LYS	1	0.939	0.985	22.287	-13.966	-13.966	0.000	0.000	0.000	0.000
134	A	169	LEU	0	0.064	0.043	27.825	0.238	0.238	0.000	0.000	0.000	0.000
135	A	170	VAL	0	0.042	0.011	30.205	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	171	LYS	1	0.906	0.966	26.073	-12.129	-12.129	0.000	0.000	0.000	0.000
137	A	172	THR	0	0.053	0.025	26.489	0.353	0.353	0.000	0.000	0.000	0.000
138	A	173	LEU	0	-0.018	-0.009	27.597	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	174	ALA	0	-0.060	-0.026	29.499	-0.199	-0.199	0.000	0.000	0.000	0.000
140	A	175	ILE	0	0.006	-0.001	23.608	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.039	0.026	27.746	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	177	LYS	1	0.981	0.993	29.571	-9.163	-9.163	0.000	0.000	0.000	0.000
143	A	178	SER	0	-0.051	-0.031	29.133	-0.122	-0.122	0.000	0.000	0.000	0.000
144	A	179	ALA	0	0.004	-0.010	27.406	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	180	ILE	0	0.026	0.015	29.166	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	181	ARG	1	0.910	0.961	32.368	-9.351	-9.351	0.000	0.000	0.000	0.000
147	A	182	HIS	0	-0.104	-0.045	29.924	-0.346	-0.346	0.000	0.000	0.000	0.000
148	A	183	ASN	0	0.064	0.028	30.696	0.568	0.568	0.000	0.000	0.000	0.000
149	A	184	MET	0	0.071	0.031	27.423	-0.192	-0.192	0.000	0.000	0.000	0.000
150	A	185	ALA	0	-0.002	0.011	31.434	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.912	0.954	34.309	-9.124	-9.124	0.000	0.000	0.000	0.000
152	A	187	ASP	-1	-0.910	-0.975	31.928	9.536	9.536	0.000	0.000	0.000	0.000
153	A	188	LEU	0	0.013	-0.003	29.114	0.051	0.051	0.000	0.000	0.000	0.000
154	A	189	PRO	0	0.008	0.008	32.445	0.081	0.081	0.000	0.000	0.000	0.000
155	A	190	LYS	1	0.914	0.953	34.354	-9.132	-9.132	0.000	0.000	0.000	0.000
156	A	191	MET	0	-0.011	0.021	27.157	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	192	LYS	1	0.910	0.927	29.921	-9.435	-9.435	0.000	0.000	0.000	0.000
158	A	193	THR	0	0.009	0.023	25.389	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	194	PRO	0	0.083	0.058	25.058	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	195	THR	0	-0.030	-0.016	24.038	0.695	0.695	0.000	0.000	0.000	0.000
161	A	196	CYS	0	-0.018	0.015	21.526	-0.484	-0.484	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.010	-0.012	22.471	0.579	0.579	0.000	0.000	0.000	0.000
163	A	198	ILE	0	0.050	0.031	19.542	-0.445	-0.445	0.000	0.000	0.000	0.000
164	A	199	TRP	0	-0.026	-0.038	22.665	0.632	0.632	0.000	0.000	0.000	0.000
165	A	200	GLY	0	0.052	0.029	24.244	-0.124	-0.124	0.000	0.000	0.000	0.000
166	A	201	LYS	1	0.903	0.931	25.010	-10.719	-10.719	0.000	0.000	0.000	0.000
167	A	202	ASN	0	-0.032	-0.008	27.247	-0.532	-0.532	0.000	0.000	0.000	0.000
168	A	203	ASP	-1	-0.748	-0.863	24.840	13.101	13.101	0.000	0.000	0.000	0.000
169	A	204	ASN	0	0.028	-0.001	27.273	-0.664	-0.664	0.000	0.000	0.000	0.000
170	A	205	VAL	0	-0.047	-0.013	24.903	-0.258	-0.258	0.000	0.000	0.000	0.000
171	A	206	THR	0	-0.088	-0.053	25.743	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	207	PRO	0	0.058	0.042	27.782	0.333	0.333	0.000	0.000	0.000	0.000
173	A	208	PRO	0	0.006	0.006	29.683	0.191	0.191	0.000	0.000	0.000	0.000
174	A	209	GLU	-1	-0.824	-0.923	30.672	9.529	9.529	0.000	0.000	0.000	0.000
175	A	210	VAL	0	-0.016	-0.009	28.814	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	211	ALA	0	-0.001	0.003	28.102	0.097	0.097	0.000	0.000	0.000	0.000
177	A	212	GLU	-1	-0.893	-0.962	29.310	9.439	9.439	0.000	0.000	0.000	0.000
178	A	213	ASP	-1	-0.871	-0.911	32.633	9.049	9.049	0.000	0.000	0.000	0.000
179	A	214	PHE	0	-0.035	-0.034	26.787	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	215	LYS	1	0.882	0.949	30.525	-10.201	-10.201	0.000	0.000	0.000	0.000
181	A	216	ARG	1	0.792	0.884	31.663	-9.017	-9.017	0.000	0.000	0.000	0.000
182	A	217	LEU	0	-0.068	-0.030	33.297	-0.213	-0.213	0.000	0.000	0.000	0.000
183	A	218	LEU	0	-0.002	0.002	27.631	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	219	PRO	0	-0.071	-0.007	31.735	-0.121	-0.121	0.000	0.000	0.000	0.000
185	A	220	ASP	-1	-0.835	-0.914	29.814	10.716	10.716	0.000	0.000	0.000	0.000
186	A	221	ALA	0	0.033	0.016	28.102	0.479	0.479	0.000	0.000	0.000	0.000
187	A	222	ASP	-1	-0.842	-0.906	26.822	10.872	10.872	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.032	-0.017	26.696	0.429	0.429	0.000	0.000	0.000	0.000
189	A	224	TYR	0	0.020	0.010	24.597	-0.200	-0.200	0.000	0.000	0.000	0.000
190	A	225	TRP	0	-0.005	-0.020	25.697	0.283	0.283	0.000	0.000	0.000	0.000
191	A	226	ILE	0	0.030	0.014	20.880	0.119	0.119	0.000	0.000	0.000	0.000
192	A	227	ASP	-1	-0.862	-0.948	25.083	10.571	10.571	0.000	0.000	0.000	0.000
193	A	228	LYS	1	0.894	0.960	25.983	-10.096	-10.096	0.000	0.000	0.000	0.000
194	A	229	CYS	0	-0.042	0.017	22.256	0.777	0.777	0.000	0.000	0.000	0.000
195	A	230	GLY	0	-0.009	-0.010	23.172	-0.531	-0.531	0.000	0.000	0.000	0.000
196	A	231	HIS	1	0.788	0.883	21.862	-13.957	-13.957	0.000	0.000	0.000	0.000
197	A	232	ALA	0	0.017	0.000	17.030	0.462	0.462	0.000	0.000	0.000	0.000
198	A	233	ALA	0	0.088	0.032	18.183	0.425	0.425	0.000	0.000	0.000	0.000
199	A	234	MET	0	-0.041	-0.005	13.546	0.170	0.170	0.000	0.000	0.000	0.000
200	A	235	MET	0	0.011	0.009	14.055	1.293	1.293	0.000	0.000	0.000	0.000
201	A	236	GLU	-1	-0.886	-0.944	15.066	14.373	14.373	0.000	0.000	0.000	0.000
202	A	237	HIS	1	0.870	0.924	17.981	-15.138	-15.138	0.000	0.000	0.000	0.000
203	A	238	PRO	0	0.061	0.041	13.356	-0.223	-0.223	0.000	0.000	0.000	0.000
204	A	239	GLU	-1	-0.940	-0.980	15.203	15.781	15.781	0.000	0.000	0.000	0.000
205	A	240	GLU	-1	-0.889	-0.953	17.284	13.694	13.694	0.000	0.000	0.000	0.000
206	A	241	PHE	0	-0.017	0.000	15.250	-0.313	-0.313	0.000	0.000	0.000	0.000
207	A	242	ASN	0	0.030	0.001	12.117	0.325	0.325	0.000	0.000	0.000	0.000
208	A	243	GLN	0	-0.013	0.003	15.805	-0.280	-0.280	0.000	0.000	0.000	0.000
209	A	244	LEU	0	0.000	-0.009	18.891	-0.517	-0.517	0.000	0.000	0.000	0.000
210	A	245	LEU	0	-0.003	0.005	15.249	-0.381	-0.381	0.000	0.000	0.000	0.000
211	A	246	HIS	0	-0.007	0.024	16.672	-0.113	-0.113	0.000	0.000	0.000	0.000
212	A	247	GLU	-1	-0.901	-0.973	18.186	13.025	13.025	0.000	0.000	0.000	0.000
213	A	248	TRP	0	0.007	-0.002	21.049	0.002	0.002	0.000	0.000	0.000	0.000
214	A	249	PHE	0	-0.032	-0.036	15.402	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	250	LYS	1	0.868	0.941	19.544	-15.213	-15.213	0.000	0.000	0.000	0.000
216	A	251	GLU	-1	-0.982	-0.980	22.685	11.384	11.384	0.000	0.000	0.000	0.000
217	A	252	ARG	1	0.779	0.881	24.371	-12.287	-12.287	0.000	0.000	0.000	0.000
218	A	253	ASP	-1	-0.989	-0.957	23.034	13.288	13.288	0.000	0.000	0.000	0.000
219	A	254	PHE	0	0.016	0.019	17.976	0.359	0.359	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)