FMO DATABASE

FMODB ID: 3J3ML

Calculation Name: 2F4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q59045

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3232402.377233
FMO2-HF: Nuclear repulsion	3133745.391285
FMO2-HF: Total energy	-98656.985948
FMO2-MP2: Total energy	-98948.018811

3D Structure Molmil

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:9:ASP)

Summations of interaction energy for fragment #1(A:9: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.
20.84	25.162	1.376	-2.444	-3.253	0.009

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.974 / q_NPA : -0.997

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	11	ILE	0	-0.032	0.006	2.398	-11.507	-7.534	1.367	-2.308	-3.031	0.010
4	A	12	LEU	0	0.021	0.021	3.712	1.896	2.245	0.009	-0.136	-0.222	-0.001
5	A	13	ASP	-1	-0.852	-0.936	6.001	34.284	34.284	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.039	-0.015	7.655	-3.822	-3.822	0.000	0.000	0.000	0.000
7	A	15	ILE	0	-0.005	0.004	10.161	-0.348	-0.348	0.000	0.000	0.000	0.000
8	A	16	THR	0	-0.035	-0.034	13.554	-0.968	-0.968	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.019	-0.017	16.135	-0.585	-0.585	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.016	0.006	19.947	-0.203	-0.203	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.031	-0.017	22.571	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.772	-0.895	26.184	9.792	9.792	0.000	0.000	0.000	0.000
13	A	21	PHE	0	-0.066	-0.043	26.656	-0.191	-0.191	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.062	0.050	30.553	-0.281	-0.281	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.066	-0.079	28.755	0.247	0.247	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.093	-0.039	31.304	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.820	-0.890	33.636	8.197	8.197	0.000	0.000	0.000	0.000
18	A	26	GLY	0	-0.012	-0.014	31.460	0.304	0.304	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.017	-0.012	29.988	0.351	0.351	0.000	0.000	0.000	0.000
20	A	28	VAL	0	0.059	0.030	24.798	0.352	0.352	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.013	0.014	25.311	0.489	0.489	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.017	-0.011	26.033	0.323	0.323	0.000	0.000	0.000	0.000
23	A	31	MET	0	-0.004	0.010	22.517	0.241	0.241	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.871	0.914	20.916	-13.289	-13.289	0.000	0.000	0.000	0.000
25	A	33	GLY	0	0.015	0.010	21.458	0.531	0.531	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.854	0.929	23.240	-10.943	-10.943	0.000	0.000	0.000	0.000
27	A	35	ILE	0	0.044	0.023	17.254	0.144	0.144	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.018	0.008	17.896	0.511	0.511	0.000	0.000	0.000	0.000
29	A	37	ASN	0	-0.058	-0.030	19.691	0.337	0.337	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.007	0.002	18.601	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	39	LEU	0	0.051	0.024	14.316	0.109	0.109	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.940	0.976	17.009	-12.735	-12.735	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.879	0.944	19.291	-12.081	-12.081	0.000	0.000	0.000	0.000
34	A	42	TYR	0	0.012	0.004	17.014	-0.796	-0.796	0.000	0.000	0.000	0.000
35	A	43	ASN	0	-0.065	-0.032	14.842	0.044	0.044	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.856	0.931	8.006	-29.098	-29.098	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.849	-0.923	10.423	25.751	25.751	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.016	0.015	10.392	1.961	1.961	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.810	0.895	9.883	-27.790	-27.790	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.017	0.013	12.987	0.045	0.045	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.027	-0.012	13.757	-0.717	-0.717	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.786	-0.865	16.799	13.222	13.222	0.000	0.000	0.000	0.000
43	A	51	ILE	0	0.013	0.019	16.766	0.106	0.106	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.013	-0.029	20.505	-0.599	-0.599	0.000	0.000	0.000	0.000
45	A	53	HIS	1	0.799	0.869	23.089	-11.985	-11.985	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.811	-0.876	27.018	9.593	9.593	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.066	-0.025	26.038	-0.155	-0.155	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.891	0.925	29.775	-9.182	-9.182	0.000	0.000	0.000	0.000
49	A	57	PRO	0	0.046	0.011	32.922	0.120	0.120	0.000	0.000	0.000	0.000
50	A	58	PHE	0	-0.013	-0.012	33.172	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	59	ASN	0	-0.013	0.007	32.776	0.131	0.131	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.048	0.009	29.603	0.283	0.283	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.033	0.028	28.938	0.325	0.325	0.000	0.000	0.000	0.000
54	A	62	HIS	0	0.017	0.016	28.927	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	63	GLY	0	0.016	0.003	26.657	0.312	0.312	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.045	0.021	24.991	0.468	0.468	0.000	0.000	0.000	0.000
57	A	65	TYR	0	-0.032	-0.052	24.469	0.295	0.295	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.014	0.001	22.988	0.324	0.324	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.009	-0.006	20.523	0.592	0.592	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.033	-0.019	19.725	0.754	0.754	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.048	-0.042	20.413	0.273	0.273	0.000	0.000	0.000	0.000
62	A	70	ALA	0	-0.014	-0.004	18.612	0.324	0.324	0.000	0.000	0.000	0.000
63	A	71	ILE	0	0.027	0.009	14.708	0.742	0.742	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.066	-0.047	13.978	1.170	1.170	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.041	0.000	13.572	0.250	0.250	0.000	0.000	0.000	0.000
66	A	74	PHE	0	-0.011	0.010	10.750	0.464	0.464	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.054	0.045	5.623	-0.699	-0.699	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.037	0.023	5.025	-2.314	-2.314	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.007	-0.012	6.773	1.234	1.234	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.007	0.007	9.481	-1.517	-1.517	0.000	0.000	0.000	0.000
71	A	79	HIS	0	-0.004	0.010	11.896	-1.395	-1.395	0.000	0.000	0.000	0.000
72	A	80	VAL	0	0.005	0.014	16.152	-0.686	-0.686	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.032	-0.015	19.490	-0.130	-0.130	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.038	-0.033	22.534	-0.257	-0.257	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.009	0.006	26.048	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.777	-0.899	29.038	9.579	9.579	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.037	-0.001	31.673	-0.128	-0.128	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.029	0.003	34.115	-0.375	-0.375	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.023	0.022	34.946	0.100	0.100	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.017	-0.024	38.303	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.044	-0.056	38.353	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.797	-0.854	34.427	8.121	8.121	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.808	0.889	32.659	-7.994	-7.994	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.907	0.943	28.532	-9.998	-9.998	0.000	0.000	0.000	0.000
85	A	93	SER	0	0.016	0.015	26.291	0.112	0.112	0.000	0.000	0.000	0.000
86	A	94	ILE	0	-0.020	-0.003	23.788	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	95	VAL	0	0.015	0.009	17.613	0.287	0.287	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.041	-0.008	18.784	-0.306	-0.306	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.739	-0.827	13.396	20.080	20.080	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.009	-0.003	12.948	-0.501	-0.501	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.860	0.905	13.689	-14.018	-14.018	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.029	-0.014	9.142	0.143	0.143	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.019	0.017	8.750	2.196	2.196	0.000	0.000	0.000	0.000
94	A	102	TYR	0	-0.055	-0.039	9.333	1.250	1.250	0.000	0.000	0.000	0.000
95	A	103	TYR	0	0.008	-0.016	11.255	-1.610	-1.610	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.017	-0.006	14.337	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.028	0.011	17.074	-0.446	-0.446	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.037	0.002	19.811	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	107	PRO	0	-0.002	0.016	23.565	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.810	-0.900	26.533	10.719	10.719	0.000	0.000	0.000	0.000
101	A	109	ASN	0	-0.025	-0.043	28.418	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.055	0.033	28.408	-0.300	-0.300	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.037	-0.003	24.967	0.227	0.227	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.041	0.011	20.175	0.224	0.224	0.000	0.000	0.000	0.000
105	A	113	THR	0	-0.014	-0.011	22.422	0.293	0.293	0.000	0.000	0.000	0.000
106	A	114	TYR	0	0.030	0.004	23.603	0.227	0.227	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.017	0.018	17.601	0.221	0.221	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.035	0.013	18.571	0.670	0.670	0.000	0.000	0.000	0.000
109	A	117	GLH	0	-0.102	-0.075	19.987	0.027	0.027	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.918	0.962	18.022	-14.035	-14.035	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.005	0.003	13.435	0.480	0.480	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.022	0.008	15.626	0.668	0.668	0.000	0.000	0.000	0.000
113	A	121	ILE	0	0.032	0.018	17.163	0.849	0.849	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.779	0.892	13.070	-19.899	-19.899	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.751	0.839	16.841	-15.805	-15.805	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.004	-0.003	20.018	0.488	0.488	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.033	0.045	18.735	-0.448	-0.448	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.792	0.888	22.795	-9.879	-9.879	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.056	-0.029	22.346	0.185	0.185	0.000	0.000	0.000	0.000
120	A	128	ASP	-1	-0.859	-0.936	25.332	9.536	9.536	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.974	-0.993	28.092	8.943	8.943	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.921	-0.948	24.881	11.923	11.923	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.760	0.872	21.715	-12.482	-12.482	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.127	0.065	29.818	-0.175	-0.175	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.812	0.871	27.366	-10.051	-10.051	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.790	-0.888	25.675	11.194	11.194	0.000	0.000	0.000	0.000
127	A	143	VAL	0	0.037	0.023	25.153	0.325	0.325	0.000	0.000	0.000	0.000
128	A	144	TYR	0	0.032	0.001	22.454	0.387	0.387	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.051	-0.013	20.778	0.665	0.665	0.000	0.000	0.000	0.000
130	A	146	VAL	0	-0.017	-0.012	20.173	0.591	0.591	0.000	0.000	0.000	0.000
131	A	147	VAL	0	0.047	0.032	19.143	0.652	0.652	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.028	0.005	16.633	0.725	0.725	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.014	-0.022	15.160	1.150	1.150	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.855	-0.915	15.423	14.848	14.848	0.000	0.000	0.000	0.000
135	A	151	ILE	0	0.001	0.009	12.414	0.606	0.606	0.000	0.000	0.000	0.000
136	A	152	LEU	0	-0.035	-0.023	9.984	1.263	1.263	0.000	0.000	0.000	0.000
137	A	153	ILE	0	-0.088	-0.041	10.867	1.710	1.710	0.000	0.000	0.000	0.000
138	A	154	ASN	0	-0.014	-0.012	12.654	0.811	0.811	0.000	0.000	0.000	0.000
139	A	155	ASN	0	-0.030	-0.011	6.902	1.228	1.228	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.050	0.025	10.332	0.844	0.844	0.000	0.000	0.000	0.000
141	A	157	TYR	0	-0.040	-0.050	12.949	-0.805	-0.805	0.000	0.000	0.000	0.000
142	A	158	ASP	-1	-0.861	-0.903	16.723	15.693	15.693	0.000	0.000	0.000	0.000
143	A	159	GLY	0	0.025	0.000	20.067	-0.207	-0.207	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.888	-0.926	23.812	9.999	9.999	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.796	-0.905	21.959	13.629	13.629	0.000	0.000	0.000	0.000
146	A	162	LEU	0	-0.046	-0.029	25.606	-0.555	-0.555	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.917	-0.951	26.327	10.081	10.081	0.000	0.000	0.000	0.000
148	A	164	GLU	-1	-0.858	-0.939	27.470	10.644	10.644	0.000	0.000	0.000	0.000
149	A	165	MET	0	-0.050	-0.009	22.471	0.124	0.124	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.031	-0.013	28.119	-0.260	-0.260	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.820	0.907	26.886	-10.209	-10.209	0.000	0.000	0.000	0.000
152	A	168	ILE	0	-0.041	-0.025	28.420	-0.399	-0.399	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.772	-0.864	30.786	8.523	8.523	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.810	-0.874	28.001	10.377	10.377	0.000	0.000	0.000	0.000
155	A	171	THR	0	-0.060	-0.046	32.759	-0.149	-0.149	0.000	0.000	0.000	0.000
156	A	172	LYS	1	0.826	0.908	35.988	-7.222	-7.222	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.773	0.892	34.137	-8.422	-8.422	0.000	0.000	0.000	0.000
158	A	174	ARG	1	0.913	0.939	34.879	-8.546	-8.546	0.000	0.000	0.000	0.000
159	A	175	VAL	0	-0.045	-0.012	36.286	0.220	0.220	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.056	-0.020	29.354	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	177	HIS	0	0.050	0.028	29.947	0.048	0.048	0.000	0.000	0.000	0.000
162	A	178	ILE	0	-0.033	0.001	32.867	-0.239	-0.239	0.000	0.000	0.000	0.000
163	A	179	ASP	-1	-0.817	-0.889	32.782	9.332	9.332	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.958	0.983	31.627	-9.479	-9.479	0.000	0.000	0.000	0.000
165	A	181	PHE	0	-0.075	-0.047	33.181	-0.235	-0.235	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.009	-0.001	36.892	-0.250	-0.250	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.017	0.004	34.926	-0.456	-0.456	0.000	0.000	0.000	0.000
168	A	184	ILE	0	0.017	0.008	36.244	0.167	0.167	0.000	0.000	0.000	0.000
169	A	185	ILE	0	0.015	0.016	30.963	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.005	-0.014	34.509	-0.125	-0.125	0.000	0.000	0.000	0.000
171	A	187	ASN	0	0.041	0.008	32.206	0.082	0.082	0.000	0.000	0.000	0.000
172	A	188	ILE	0	0.002	0.005	33.207	0.017	0.017	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.887	0.935	27.903	-10.065	-10.065	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.804	0.905	31.560	-8.620	-8.620	0.000	0.000	0.000	0.000
175	A	191	ASP	-1	-0.832	-0.928	30.295	9.556	9.556	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.794	-0.878	32.869	8.430	8.430	0.000	0.000	0.000	0.000
177	A	193	VAL	0	0.002	0.024	36.660	-0.212	-0.212	0.000	0.000	0.000	0.000
178	A	194	THR	0	-0.002	-0.035	35.543	0.007	0.007	0.000	0.000	0.000	0.000
179	A	195	PHE	0	-0.023	-0.014	38.003	0.097	0.097	0.000	0.000	0.000	0.000
180	A	196	LYS	1	0.817	0.891	40.699	-6.714	-6.714	0.000	0.000	0.000	0.000
181	A	197	TYR	0	0.025	0.022	42.266	0.142	0.142	0.000	0.000	0.000	0.000
182	A	198	TYR	0	-0.008	-0.016	40.793	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.756	-0.855	45.324	6.082	6.082	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.078	-0.056	46.021	0.158	0.158	0.000	0.000	0.000	0.000
185	A	201	ILE	0	0.002	0.006	41.955	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	202	MET	0	-0.034	-0.001	46.161	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	203	ILE	0	-0.006	-0.013	41.988	0.096	0.096	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.855	0.920	45.889	-6.389	-6.389	0.000	0.000	0.000	0.000
189	A	205	ILE	0	0.003	-0.004	43.743	0.171	0.171	0.000	0.000	0.000	0.000
190	A	206	ARG	1	0.836	0.927	45.275	-6.397	-6.397	0.000	0.000	0.000	0.000
191	A	207	HIS	0	-0.017	-0.002	45.028	0.046	0.046	0.000	0.000	0.000	0.000
192	A	208	LYS	1	0.848	0.890	41.099	-7.494	-7.494	0.000	0.000	0.000	0.000
193	A	209	ASN	0	-0.021	-0.008	46.137	0.004	0.004	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.031	0.021	49.156	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	211	ILE	0	-0.024	-0.007	50.830	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.792	-0.885	49.744	6.254	6.254	0.000	0.000	0.000	0.000
197	A	213	LYS	1	0.796	0.888	48.636	-6.435	-6.435	0.000	0.000	0.000	0.000
198	A	214	ILE	0	0.023	0.016	49.094	0.107	0.107	0.000	0.000	0.000	0.000
199	A	215	ILE	0	-0.016	-0.002	44.942	-0.101	-0.101	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.942	0.966	48.635	-5.741	-5.741	0.000	0.000	0.000	0.000
201	A	217	CYS	0	-0.013	0.008	43.654	0.025	0.025	0.000	0.000	0.000	0.000
202	A	218	LYS	1	0.890	0.934	45.522	-6.401	-6.401	0.000	0.000	0.000	0.000
203	A	219	PHE	0	0.052	0.023	37.525	0.120	0.120	0.000	0.000	0.000	0.000
204	A	220	VAL	0	-0.041	-0.011	39.550	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	221	LYS	1	0.821	0.906	36.455	-7.644	-7.644	0.000	0.000	0.000	0.000
206	A	222	SER	0	-0.005	-0.003	35.745	0.311	0.311	0.000	0.000	0.000	0.000
207	A	223	TYR	0	-0.041	-0.045	33.602	-0.228	-0.228	0.000	0.000	0.000	0.000
208	A	224	PHE	0	-0.035	-0.023	37.167	-0.233	-0.233	0.000	0.000	0.000	0.000
209	A	225	GLU	-1	-0.776	-0.902	40.079	7.403	7.403	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.848	-0.926	43.454	6.496	6.496	0.000	0.000	0.000	0.000
211	A	227	LYS	1	0.921	0.971	44.190	-6.983	-6.983	0.000	0.000	0.000	0.000
212	A	228	ASN	0	-0.030	-0.005	46.734	0.002	0.002	0.000	0.000	0.000	0.000
213	A	229	ASN	0	-0.004	-0.003	46.931	-0.152	-0.152	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.041	0.012	44.765	0.108	0.108	0.000	0.000	0.000	0.000
215	A	231	ILE	0	-0.021	0.005	40.832	-0.106	-0.106	0.000	0.000	0.000	0.000
216	A	232	CYS	0	-0.018	-0.005	39.535	0.040	0.040	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.001	0.017	35.014	-0.145	-0.145	0.000	0.000	0.000	0.000
218	A	234	ILE	0	0.024	0.007	30.889	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	235	ASN	0	-0.005	-0.009	29.550	0.209	0.209	0.000	0.000	0.000	0.000
220	A	236	SER	0	-0.017	-0.049	25.925	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.839	-0.851	24.418	11.496	11.496	0.000	0.000	0.000	0.000
222	A	238	GLY	0	-0.028	-0.004	25.867	0.186	0.186	0.000	0.000	0.000	0.000
223	A	239	PHE	0	-0.031	-0.019	26.877	-0.221	-0.221	0.000	0.000	0.000	0.000
224	A	240	LEU	0	-0.023	-0.005	31.057	-0.098	-0.098	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.795	-0.868	32.994	9.030	9.030	0.000	0.000	0.000	0.000
226	A	242	ILE	0	-0.001	-0.008	35.987	-0.181	-0.181	0.000	0.000	0.000	0.000
227	A	243	SER	0	0.001	-0.026	38.391	0.045	0.045	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.882	0.930	40.431	-6.823	-6.823	0.000	0.000	0.000	0.000
229	A	245	PHE	0	0.002	0.005	42.570	0.080	0.080	0.000	0.000	0.000	0.000
230	A	246	MET	0	-0.028	-0.027	39.963	-0.149	-0.149	0.000	0.000	0.000	0.000
231	A	247	ASP	-1	-0.745	-0.847	43.344	6.599	6.599	0.000	0.000	0.000	0.000
232	A	248	ASN	0	0.036	0.031	40.554	0.079	0.079	0.000	0.000	0.000	0.000
233	A	249	ALA	0	0.056	0.016	40.976	-0.179	-0.179	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.027	-0.020	40.137	-0.150	-0.150	0.000	0.000	0.000	0.000
235	A	251	LYS	1	0.838	0.893	42.216	-6.778	-6.778	0.000	0.000	0.000	0.000
236	A	252	LEU	0	-0.067	-0.038	45.178	-0.159	-0.159	0.000	0.000	0.000	0.000
237	A	253	LEU	0	-0.024	0.001	44.005	-0.165	-0.165	0.000	0.000	0.000	0.000
238	A	254	ASN	0	-0.046	-0.023	46.049	-0.129	-0.129	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.032	0.008	40.947	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.796	-0.901	39.849	7.804	7.804	0.000	0.000	0.000	0.000
241	A	257	TYR	0	0.012	-0.024	32.557	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	258	LEU	0	-0.050	-0.021	35.216	-0.175	-0.175	0.000	0.000	0.000	0.000
243	A	259	ASP	-1	-0.757	-0.849	38.521	6.964	6.964	0.000	0.000	0.000	0.000
244	A	260	GLU	-1	-0.836	-0.926	40.585	7.041	7.041	0.000	0.000	0.000	0.000
245	A	261	ILE	0	-0.055	-0.037	39.325	-0.096	-0.096	0.000	0.000	0.000	0.000
246	A	262	GLU	-1	-0.840	-0.901	41.695	6.725	6.725	0.000	0.000	0.000	0.000
247	A	263	ILE	0	-0.011	-0.017	40.396	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.907	-0.958	44.677	6.153	6.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)