FMO DATABASE

FMODB ID: 1417Z

Calculation Name: 3PF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PF0

Chain ID: A

ChEMBL ID:

UniProt ID: Q4FQQ8

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4400634.123038
FMO2-HF: Nuclear repulsion	4281421.394188
FMO2-HF: Total energy	-119212.72885
FMO2-MP2: Total energy	-119560.596857

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:66:ILE)

Summations of interaction energy for fragment #1(A:66:ILE)

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.
1.991	4.114	0.479	-0.862	-1.742	-0.001

Interaction energy analysis for fragmet #1(A:66:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.038

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	68	ALA	0	0.006	0.014	3.877	0.426	1.816	-0.015	-0.582	-0.794	-0.001
4	A	69	VAL	0	-0.021	-0.011	6.337	0.054	0.054	0.000	0.000	0.000	0.000
5	A	70	ASP	-1	-0.929	-0.960	9.632	-0.321	-0.321	0.000	0.000	0.000	0.000
6	A	71	ILE	0	-0.029	-0.019	12.131	0.080	0.080	0.000	0.000	0.000	0.000
7	A	72	SER	0	-0.030	-0.021	15.123	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	73	ALA	0	0.098	0.035	18.524	0.014	0.014	0.000	0.000	0.000	0.000
9	A	74	GLU	-1	-0.791	-0.864	20.331	0.003	0.003	0.000	0.000	0.000	0.000
10	A	75	THR	0	0.012	0.029	18.032	0.005	0.005	0.000	0.000	0.000	0.000
11	A	76	GLU	-1	-0.796	-0.908	16.466	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	77	LYS	1	0.820	0.895	19.161	0.020	0.020	0.000	0.000	0.000	0.000
13	A	78	THR	0	-0.029	-0.016	22.881	0.006	0.006	0.000	0.000	0.000	0.000
14	A	79	TYR	0	0.007	0.000	18.254	0.003	0.003	0.000	0.000	0.000	0.000
15	A	80	LEU	0	0.002	-0.002	19.039	0.008	0.008	0.000	0.000	0.000	0.000
16	A	81	THR	0	-0.028	-0.023	22.387	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	82	HIS	1	0.769	0.853	22.406	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	83	VAL	0	-0.008	0.012	20.876	0.003	0.003	0.000	0.000	0.000	0.000
19	A	84	ALA	0	0.007	-0.005	24.308	0.000	0.000	0.000	0.000	0.000	0.000
20	A	85	ASN	0	-0.019	-0.015	27.236	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	86	ASP	-1	-0.823	-0.886	27.302	0.060	0.060	0.000	0.000	0.000	0.000
22	A	87	MET	0	-0.097	-0.054	22.362	0.009	0.009	0.000	0.000	0.000	0.000
23	A	88	VAL	0	0.022	0.012	25.398	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	89	ILE	0	-0.009	0.000	28.107	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	90	PRO	0	-0.011	-0.012	30.391	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	91	ALA	0	0.021	0.027	29.782	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	92	TYR	0	0.007	-0.006	29.056	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	93	ALA	0	0.030	0.025	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	94	ASP	-1	-0.838	-0.890	35.338	0.043	0.043	0.000	0.000	0.000	0.000
30	A	95	ALA	0	0.060	0.025	35.060	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	96	ALA	0	0.003	-0.001	37.068	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	97	LYS	1	0.864	0.919	39.129	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	98	GLN	0	-0.048	-0.036	38.671	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	99	SER	0	0.035	0.016	41.196	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.818	-0.887	42.926	0.020	0.020	0.000	0.000	0.000	0.000
36	A	101	LEU	0	-0.054	-0.018	44.869	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	102	LEU	0	0.021	0.004	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	103	HIS	0	-0.011	0.008	46.641	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	104	ASP	-1	-0.817	-0.897	48.895	0.019	0.019	0.000	0.000	0.000	0.000
40	A	105	LEU	0	-0.009	-0.005	48.205	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	106	ALA	0	0.050	0.023	50.618	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	107	GLN	0	-0.063	-0.047	52.432	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	108	LYS	1	0.786	0.873	54.063	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	109	HIS	0	0.012	0.002	53.274	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	110	CYS	0	-0.010	-0.013	53.294	0.000	0.000	0.000	0.000	0.000	0.000
46	A	111	GLN	0	-0.084	-0.036	57.994	0.000	0.000	0.000	0.000	0.000	0.000
47	A	112	LYS	1	0.795	0.887	60.482	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	113	ALA	0	0.012	0.030	59.900	0.000	0.000	0.000	0.000	0.000	0.000
49	A	114	PRO	0	-0.063	-0.030	60.281	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	115	VAL	0	0.013	0.003	55.173	0.000	0.000	0.000	0.000	0.000	0.000
51	A	116	SER	0	0.020	0.005	56.451	0.000	0.000	0.000	0.000	0.000	0.000
52	A	117	GLY	0	0.019	0.008	56.711	0.000	0.000	0.000	0.000	0.000	0.000
53	A	118	ASP	-1	-0.889	-0.947	54.573	0.025	0.025	0.000	0.000	0.000	0.000
54	A	119	GLU	-1	-0.868	-0.924	53.599	0.021	0.021	0.000	0.000	0.000	0.000
55	A	120	LEU	0	-0.022	-0.003	51.545	0.000	0.000	0.000	0.000	0.000	0.000
56	A	121	GLN	0	-0.030	-0.028	47.344	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	122	ALA	0	0.029	0.014	48.799	0.001	0.001	0.000	0.000	0.000	0.000
58	A	123	LEU	0	-0.045	-0.011	48.213	0.001	0.001	0.000	0.000	0.000	0.000
59	A	124	ARG	1	0.859	0.927	46.206	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	125	ASP	-1	-0.847	-0.912	44.422	0.035	0.035	0.000	0.000	0.000	0.000
61	A	126	GLN	0	-0.060	-0.041	42.709	0.003	0.003	0.000	0.000	0.000	0.000
62	A	127	TRP	0	-0.052	-0.038	39.503	0.002	0.002	0.000	0.000	0.000	0.000
63	A	128	LEU	0	0.012	0.017	38.434	0.001	0.001	0.000	0.000	0.000	0.000
64	A	129	VAL	0	0.006	0.005	38.438	0.003	0.003	0.000	0.000	0.000	0.000
65	A	130	LEU	0	-0.016	-0.010	37.726	0.002	0.002	0.000	0.000	0.000	0.000
66	A	131	ALA	0	-0.005	0.003	36.886	0.001	0.001	0.000	0.000	0.000	0.000
67	A	132	GLN	0	-0.076	-0.052	33.939	0.001	0.001	0.000	0.000	0.000	0.000
68	A	133	ALA	0	0.014	0.010	32.891	0.003	0.003	0.000	0.000	0.000	0.000
69	A	134	TRP	0	-0.005	-0.032	32.472	0.000	0.000	0.000	0.000	0.000	0.000
70	A	135	ALA	0	-0.021	-0.005	30.600	0.001	0.001	0.000	0.000	0.000	0.000
71	A	136	SER	0	-0.015	-0.022	28.440	0.004	0.004	0.000	0.000	0.000	0.000
72	A	137	ALA	0	0.019	0.000	27.810	0.003	0.003	0.000	0.000	0.000	0.000
73	A	138	GLU	-1	-0.817	-0.879	27.804	0.042	0.042	0.000	0.000	0.000	0.000
74	A	139	MET	0	-0.058	-0.017	23.521	0.005	0.005	0.000	0.000	0.000	0.000
75	A	140	VAL	0	-0.062	-0.007	23.022	0.002	0.002	0.000	0.000	0.000	0.000
76	A	141	ASN	0	0.006	-0.007	21.390	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	142	PHE	0	0.019	0.004	22.463	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	143	GLY	0	0.037	0.015	26.071	0.002	0.002	0.000	0.000	0.000	0.000
79	A	144	PRO	0	-0.029	-0.022	28.552	0.000	0.000	0.000	0.000	0.000	0.000
80	A	145	ALA	0	0.061	0.044	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	146	THR	0	-0.041	-0.025	28.059	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	147	ALA	0	-0.011	0.002	31.408	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	148	SER	0	-0.022	-0.026	34.266	0.001	0.001	0.000	0.000	0.000	0.000
84	A	149	MET	0	-0.001	0.010	34.195	0.000	0.000	0.000	0.000	0.000	0.000
85	A	150	SER	0	0.042	0.017	35.282	0.002	0.002	0.000	0.000	0.000	0.000
86	A	151	ASN	0	0.063	0.012	30.472	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	152	LEU	0	-0.016	0.004	33.012	0.002	0.002	0.000	0.000	0.000	0.000
88	A	153	TYR	0	-0.064	-0.046	35.523	0.000	0.000	0.000	0.000	0.000	0.000
89	A	154	ILE	0	-0.033	0.006	35.755	0.000	0.000	0.000	0.000	0.000	0.000
90	A	155	ASN	0	-0.044	-0.050	32.662	0.000	0.000	0.000	0.000	0.000	0.000
91	A	156	TYR	0	0.020	0.021	34.883	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	157	TYR	0	-0.023	-0.019	30.541	0.002	0.002	0.000	0.000	0.000	0.000
93	A	158	PRO	0	-0.012	-0.020	30.687	0.000	0.000	0.000	0.000	0.000	0.000
94	A	159	ASP	-1	-0.745	-0.872	33.631	0.017	0.017	0.000	0.000	0.000	0.000
95	A	160	GLU	-1	-0.870	-0.946	32.514	0.024	0.024	0.000	0.000	0.000	0.000
96	A	161	ARG	1	0.849	0.922	36.982	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	162	GLY	0	0.016	0.028	40.373	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.047	-0.036	40.692	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	164	VAL	0	0.013	-0.001	40.591	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	165	HIS	0	-0.083	-0.042	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	166	GLY	0	0.019	0.016	46.312	0.000	0.000	0.000	0.000	0.000	0.000
102	A	167	GLY	0	0.055	0.020	47.367	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	168	VAL	0	0.006	0.002	46.055	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	169	ALA	0	0.021	0.018	48.856	0.000	0.000	0.000	0.000	0.000	0.000
105	A	170	ASP	-1	-0.924	-0.951	51.614	0.011	0.011	0.000	0.000	0.000	0.000
106	A	171	LEU	0	-0.034	-0.019	49.293	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	172	ILE	0	0.013	-0.001	51.228	0.000	0.000	0.000	0.000	0.000	0.000
108	A	173	THR	0	-0.073	-0.046	54.457	0.000	0.000	0.000	0.000	0.000	0.000
109	A	174	ALA	0	-0.057	-0.027	55.506	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	175	ASN	0	-0.104	-0.042	54.497	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	176	PRO	0	0.016	-0.005	56.735	0.001	0.001	0.000	0.000	0.000	0.000
112	A	177	ALA	0	-0.038	-0.026	58.727	0.000	0.000	0.000	0.000	0.000	0.000
113	A	178	LEU	0	-0.021	0.006	50.890	0.000	0.000	0.000	0.000	0.000	0.000
114	A	179	THR	0	-0.018	-0.031	53.759	0.000	0.000	0.000	0.000	0.000	0.000
115	A	180	ALA	0	0.051	0.007	48.866	0.000	0.000	0.000	0.000	0.000	0.000
116	A	181	GLU	-1	-0.891	-0.930	48.866	0.010	0.010	0.000	0.000	0.000	0.000
117	A	182	GLN	0	0.012	0.007	50.286	0.000	0.000	0.000	0.000	0.000	0.000
118	A	183	LEU	0	0.033	0.022	46.801	0.000	0.000	0.000	0.000	0.000	0.000
119	A	184	ALA	0	-0.039	-0.004	45.798	0.000	0.000	0.000	0.000	0.000	0.000
120	A	185	ASN	0	-0.080	-0.035	46.096	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	186	GLU	-1	-0.892	-0.936	47.606	0.008	0.008	0.000	0.000	0.000	0.000
122	A	187	SER	0	0.000	-0.003	43.592	0.000	0.000	0.000	0.000	0.000	0.000
123	A	188	ALA	0	0.016	-0.006	39.294	0.001	0.001	0.000	0.000	0.000	0.000
124	A	189	VAL	0	-0.030	-0.009	41.019	0.001	0.001	0.000	0.000	0.000	0.000
125	A	190	VAL	0	0.030	0.031	42.356	0.001	0.001	0.000	0.000	0.000	0.000
126	A	191	GLN	0	-0.029	-0.004	42.617	0.000	0.000	0.000	0.000	0.000	0.000
127	A	192	GLY	0	0.062	0.036	40.579	0.001	0.001	0.000	0.000	0.000	0.000
128	A	193	ILE	0	0.003	-0.003	36.507	0.000	0.000	0.000	0.000	0.000	0.000
129	A	194	PRO	0	0.022	0.023	38.178	0.000	0.000	0.000	0.000	0.000	0.000
130	A	195	GLY	0	0.045	0.021	40.655	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	196	LEU	0	-0.039	-0.034	43.060	0.000	0.000	0.000	0.000	0.000	0.000
132	A	197	GLU	-1	-0.843	-0.915	39.825	0.033	0.033	0.000	0.000	0.000	0.000
133	A	198	GLU	-1	-0.798	-0.893	43.738	0.022	0.022	0.000	0.000	0.000	0.000
134	A	199	ALA	0	-0.020	-0.018	46.008	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.042	-0.014	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	201	TYR	0	-0.008	-0.008	44.406	0.001	0.001	0.000	0.000	0.000	0.000
137	A	202	ALA	0	-0.006	0.018	48.519	0.000	0.000	0.000	0.000	0.000	0.000
138	A	203	ASN	0	-0.047	-0.016	50.680	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	204	ASP	-1	-0.928	-0.962	52.679	0.020	0.020	0.000	0.000	0.000	0.000
140	A	205	SER	0	-0.015	-0.039	54.938	0.000	0.000	0.000	0.000	0.000	0.000
141	A	206	LEU	0	0.010	0.026	52.303	0.000	0.000	0.000	0.000	0.000	0.000
142	A	207	ASP	-1	-0.830	-0.917	56.426	0.014	0.014	0.000	0.000	0.000	0.000
143	A	208	ALA	0	0.019	-0.014	57.823	0.000	0.000	0.000	0.000	0.000	0.000
144	A	209	GLY	0	0.015	0.021	57.812	0.000	0.000	0.000	0.000	0.000	0.000
145	A	210	GLN	0	0.016	-0.001	54.072	0.000	0.000	0.000	0.000	0.000	0.000
146	A	212	ALA	0	0.009	0.011	53.832	0.000	0.000	0.000	0.000	0.000	0.000
147	A	213	TYR	0	-0.015	-0.022	46.659	0.000	0.000	0.000	0.000	0.000	0.000
148	A	214	VAL	0	0.030	0.014	48.905	0.000	0.000	0.000	0.000	0.000	0.000
149	A	215	MET	0	-0.018	0.015	49.016	0.001	0.001	0.000	0.000	0.000	0.000
150	A	216	SER	0	0.006	-0.005	49.626	0.000	0.000	0.000	0.000	0.000	0.000
151	A	217	ALA	0	0.012	-0.004	45.707	0.000	0.000	0.000	0.000	0.000	0.000
152	A	218	SER	0	-0.005	-0.020	44.879	0.001	0.001	0.000	0.000	0.000	0.000
153	A	219	SER	0	0.017	0.017	45.127	0.001	0.001	0.000	0.000	0.000	0.000
154	A	220	ALA	0	0.022	0.015	45.307	0.000	0.000	0.000	0.000	0.000	0.000
155	A	221	LEU	0	-0.033	-0.005	38.890	0.000	0.000	0.000	0.000	0.000	0.000
156	A	222	GLY	0	0.050	0.013	40.934	0.001	0.001	0.000	0.000	0.000	0.000
157	A	223	THR	0	-0.079	-0.048	41.969	0.000	0.000	0.000	0.000	0.000	0.000
158	A	224	ARG	1	0.923	0.963	39.140	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	225	LEU	0	-0.036	-0.010	36.083	0.000	0.000	0.000	0.000	0.000	0.000
160	A	226	LYS	1	0.873	0.907	37.336	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	227	ASP	-1	-0.915	-0.943	39.145	0.011	0.011	0.000	0.000	0.000	0.000
162	A	228	ILE	0	-0.089	-0.039	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	229	GLU	-1	-0.888	-0.948	34.348	0.024	0.024	0.000	0.000	0.000	0.000
164	A	230	LYS	1	0.841	0.918	35.363	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	231	ASN	0	0.011	0.005	34.330	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	232	TRP	0	0.075	0.013	25.653	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	233	GLN	0	-0.004	-0.008	32.086	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	234	GLN	0	-0.056	-0.009	34.451	0.000	0.000	0.000	0.000	0.000	0.000
169	A	235	ASN	0	-0.026	-0.015	31.708	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	236	ALA	0	0.055	0.034	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	237	ILE	0	0.013	0.001	27.240	0.000	0.000	0.000	0.000	0.000	0.000
172	A	238	LYS	1	0.903	0.947	26.654	0.007	0.007	0.000	0.000	0.000	0.000
173	A	239	LEU	0	-0.063	-0.030	26.671	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	240	LEU	0	0.013	0.005	21.803	0.001	0.001	0.000	0.000	0.000	0.000
175	A	241	ALA	0	0.016	0.012	21.887	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	242	ILE	0	-0.008	0.011	23.160	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.934	-0.989	24.536	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	244	LYS	1	0.886	0.952	23.657	0.041	0.041	0.000	0.000	0.000	0.000
179	A	245	THR	0	0.014	0.003	19.779	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	246	ALA	0	-0.054	-0.025	19.555	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	247	GLU	-1	-0.908	-0.963	20.769	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	248	SER	0	-0.091	-0.043	17.920	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	249	ASP	-1	-0.707	-0.816	12.912	-0.158	-0.158	0.000	0.000	0.000	0.000
184	A	250	GLN	0	-0.037	-0.028	16.095	0.025	0.025	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.063	0.030	18.480	0.011	0.011	0.000	0.000	0.000	0.000
186	A	252	LEU	0	0.019	0.011	13.136	0.019	0.019	0.000	0.000	0.000	0.000
187	A	253	ASN	0	0.030	0.008	12.884	0.017	0.017	0.000	0.000	0.000	0.000
188	A	254	GLN	0	-0.015	0.002	14.900	0.013	0.013	0.000	0.000	0.000	0.000
189	A	255	TRP	0	0.019	0.000	17.501	0.006	0.006	0.000	0.000	0.000	0.000
190	A	256	PHE	0	0.054	0.009	13.605	0.016	0.016	0.000	0.000	0.000	0.000
191	A	257	ASN	0	-0.039	-0.032	13.093	0.028	0.028	0.000	0.000	0.000	0.000
192	A	258	SER	0	-0.019	-0.008	16.219	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	259	LEU	0	0.001	-0.003	17.403	0.005	0.005	0.000	0.000	0.000	0.000
194	A	260	LEU	0	-0.024	-0.009	13.458	0.011	0.011	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.006	0.006	17.183	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	262	LEU	0	-0.009	0.022	20.195	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	263	VAL	0	0.013	0.008	17.969	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	264	GLU	-1	-0.794	-0.893	16.546	0.086	0.086	0.000	0.000	0.000	0.000
199	A	265	THR	0	-0.055	-0.047	20.261	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	266	MET	0	-0.012	0.015	23.776	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	267	LYS	1	0.892	0.950	18.430	-0.099	-0.099	0.000	0.000	0.000	0.000
202	A	268	SER	0	0.045	0.000	23.107	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	269	ASN	0	-0.055	-0.035	24.989	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	270	ALA	0	-0.014	0.005	27.418	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	271	ILE	0	0.002	0.008	26.849	0.001	0.001	0.000	0.000	0.000	0.000
206	A	272	GLU	-1	-0.785	-0.846	24.456	0.050	0.050	0.000	0.000	0.000	0.000
207	A	273	GLN	0	-0.038	-0.028	27.484	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	274	PRO	0	0.006	0.014	30.444	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	275	LEU	0	0.030	0.025	30.836	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	276	GLY	0	-0.042	-0.009	32.524	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	277	LEU	0	-0.068	-0.022	27.414	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	278	SER	0	-0.020	-0.033	26.752	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	279	GLY	0	-0.019	-0.015	28.854	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	280	LYS	1	0.831	0.921	32.243	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	281	ALA	0	0.073	0.039	34.104	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	282	LYS	1	0.733	0.851	30.628	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	283	GLY	0	0.050	0.031	33.395	0.002	0.002	0.000	0.000	0.000	0.000
218	A	284	HIS	0	0.014	0.012	34.678	0.001	0.001	0.000	0.000	0.000	0.000
219	A	285	LEU	0	0.012	0.022	32.540	0.002	0.002	0.000	0.000	0.000	0.000
220	A	286	PRO	0	-0.001	-0.002	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	287	ALA	0	0.028	0.000	34.651	0.002	0.002	0.000	0.000	0.000	0.000
222	A	288	ALA	0	-0.008	0.010	37.984	0.001	0.001	0.000	0.000	0.000	0.000
223	A	289	THR	0	-0.025	-0.015	39.436	0.000	0.000	0.000	0.000	0.000	0.000
224	A	290	ALA	0	-0.017	-0.019	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	291	GLY	0	-0.029	0.006	41.052	0.001	0.001	0.000	0.000	0.000	0.000
226	A	292	GLN	0	-0.039	-0.050	38.943	0.004	0.004	0.000	0.000	0.000	0.000
227	A	293	SER	0	0.008	-0.013	34.227	0.004	0.004	0.000	0.000	0.000	0.000
228	A	294	ARG	1	0.825	0.909	33.199	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	295	ALA	0	0.043	0.026	32.840	0.005	0.005	0.000	0.000	0.000	0.000
230	A	296	ILE	0	0.006	0.002	31.368	0.003	0.003	0.000	0.000	0.000	0.000
231	A	297	ILE	0	0.016	-0.005	27.453	0.004	0.004	0.000	0.000	0.000	0.000
232	A	298	ASN	0	0.019	0.009	28.200	0.011	0.011	0.000	0.000	0.000	0.000
233	A	299	ALA	0	0.008	0.019	29.217	0.006	0.006	0.000	0.000	0.000	0.000
234	A	300	LYS	1	0.882	0.951	25.778	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	301	LEU	0	0.005	0.008	23.512	0.009	0.009	0.000	0.000	0.000	0.000
236	A	302	ALA	0	0.017	0.013	24.488	0.012	0.012	0.000	0.000	0.000	0.000
237	A	303	THR	0	-0.063	-0.041	25.117	0.003	0.003	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.017	0.005	18.635	0.004	0.004	0.000	0.000	0.000	0.000
239	A	305	ASN	0	0.039	0.013	20.854	0.029	0.029	0.000	0.000	0.000	0.000
240	A	306	LYS	1	0.883	0.957	21.838	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	307	ALA	0	-0.019	-0.015	20.211	0.003	0.003	0.000	0.000	0.000	0.000
242	A	308	MET	0	-0.044	-0.027	15.402	0.021	0.021	0.000	0.000	0.000	0.000
243	A	309	THR	0	-0.042	-0.033	17.436	0.031	0.031	0.000	0.000	0.000	0.000
244	A	310	ASP	-1	-0.747	-0.858	20.082	0.122	0.122	0.000	0.000	0.000	0.000
245	A	311	PRO	0	-0.003	0.001	19.862	0.020	0.020	0.000	0.000	0.000	0.000
246	A	312	VAL	0	-0.038	-0.007	20.389	0.007	0.007	0.000	0.000	0.000	0.000
247	A	313	LEU	0	0.010	0.008	14.241	0.000	0.000	0.000	0.000	0.000	0.000
248	A	314	THR	0	-0.021	-0.030	15.600	0.034	0.034	0.000	0.000	0.000	0.000
249	A	315	ALA	0	-0.026	-0.006	16.080	0.041	0.041	0.000	0.000	0.000	0.000
250	A	316	ILE	0	-0.018	0.001	13.225	0.006	0.006	0.000	0.000	0.000	0.000
251	A	317	LEU	0	0.011	0.002	10.325	0.017	0.017	0.000	0.000	0.000	0.000
252	A	318	GLY	0	-0.027	-0.006	11.688	0.133	0.133	0.000	0.000	0.000	0.000
253	A	319	SER	0	-0.037	-0.024	12.265	-0.068	-0.068	0.000	0.000	0.000	0.000
254	A	320	ASN	0	-0.078	-0.067	7.528	-0.253	-0.253	0.000	0.000	0.000	0.000
255	A	321	ASN	0	-0.042	-0.011	6.510	-0.474	-0.474	0.000	0.000	0.000	0.000
256	A	322	GLU	-1	-0.782	-0.886	5.956	3.302	3.302	0.000	0.000	0.000	0.000
257	A	323	ASN	0	-0.021	-0.011	8.786	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	324	THR	0	0.007	0.008	8.504	-0.083	-0.083	0.000	0.000	0.000	0.000
259	A	325	VAL	0	-0.038	-0.004	7.725	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	326	ALA	0	0.028	0.014	10.638	-0.132	-0.132	0.000	0.000	0.000	0.000
261	A	327	ASP	-1	-0.848	-0.913	14.112	0.417	0.417	0.000	0.000	0.000	0.000
262	A	328	THR	0	-0.063	-0.048	11.740	-0.065	-0.065	0.000	0.000	0.000	0.000
263	A	329	LEU	0	-0.001	-0.001	12.800	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	330	SER	0	0.016	0.001	15.629	-0.053	-0.053	0.000	0.000	0.000	0.000
265	A	331	THR	0	-0.086	-0.036	17.621	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	332	ALA	0	0.053	0.030	17.201	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	333	LEU	0	-0.022	-0.005	18.355	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	334	ALA	0	0.015	0.027	21.223	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	335	ASP	-1	-0.875	-0.944	20.910	0.177	0.177	0.000	0.000	0.000	0.000
270	A	336	THR	0	-0.025	-0.044	21.881	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	337	THR	0	-0.050	-0.037	24.558	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	338	ALA	0	-0.020	-0.008	26.931	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	339	LEU	0	0.011	0.008	26.649	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	340	LEU	0	-0.012	-0.015	28.738	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	341	ALA	0	-0.021	-0.008	30.490	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	342	GLN	0	-0.062	-0.022	32.076	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	343	MET	0	-0.039	0.005	31.355	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	344	PRO	0	-0.002	-0.014	34.996	0.000	0.000	0.000	0.000	0.000	0.000
279	A	345	GLU	-1	-0.828	-0.892	36.747	0.052	0.052	0.000	0.000	0.000	0.000
280	A	346	ASP	-1	-0.784	-0.873	37.461	0.044	0.044	0.000	0.000	0.000	0.000
281	A	347	LEU	0	0.029	0.008	31.144	0.000	0.000	0.000	0.000	0.000	0.000
282	A	348	ALA	0	0.009	0.003	35.127	0.001	0.001	0.000	0.000	0.000	0.000
283	A	349	THR	0	-0.105	-0.063	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	350	ALA	0	-0.009	0.007	34.686	0.000	0.000	0.000	0.000	0.000	0.000
285	A	351	ASP	-1	-0.841	-0.902	35.403	0.053	0.053	0.000	0.000	0.000	0.000
286	A	352	LYS	1	0.829	0.891	33.072	-0.042	-0.042	0.000	0.000	0.000	0.000
287	A	353	ALA	0	-0.023	-0.001	31.645	0.002	0.002	0.000	0.000	0.000	0.000
288	A	354	THR	0	0.072	0.001	30.286	0.005	0.005	0.000	0.000	0.000	0.000
289	A	355	GLN	0	-0.015	-0.011	30.006	0.004	0.004	0.000	0.000	0.000	0.000
290	A	356	GLN	0	-0.058	-0.032	25.004	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	357	GLU	-1	-0.897	-0.950	25.945	0.096	0.096	0.000	0.000	0.000	0.000
292	A	358	LEU	0	0.020	0.020	24.922	0.011	0.011	0.000	0.000	0.000	0.000
293	A	359	TYR	0	-0.044	-0.041	22.398	0.012	0.012	0.000	0.000	0.000	0.000
294	A	360	ASP	-1	-0.824	-0.898	21.528	0.100	0.100	0.000	0.000	0.000	0.000
295	A	361	HIS	0	-0.048	-0.035	20.108	0.023	0.023	0.000	0.000	0.000	0.000
296	A	362	LEU	0	0.009	0.001	19.681	0.020	0.020	0.000	0.000	0.000	0.000
297	A	363	THR	0	-0.013	-0.015	17.195	0.008	0.008	0.000	0.000	0.000	0.000
298	A	364	ASN	0	0.044	0.033	15.238	0.036	0.036	0.000	0.000	0.000	0.000
299	A	365	ILE	0	0.041	0.033	14.784	0.042	0.042	0.000	0.000	0.000	0.000
300	A	366	THR	0	-0.042	-0.035	14.516	0.019	0.019	0.000	0.000	0.000	0.000
301	A	367	ARG	1	0.849	0.923	10.089	-0.375	-0.375	0.000	0.000	0.000	0.000
302	A	368	LEU	0	-0.005	0.023	10.234	0.050	0.050	0.000	0.000	0.000	0.000
303	A	369	ILE	0	0.029	0.009	10.040	0.100	0.100	0.000	0.000	0.000	0.000
304	A	370	LYS	1	0.804	0.873	9.662	-0.074	-0.074	0.000	0.000	0.000	0.000
305	A	371	SER	0	-0.084	-0.063	6.163	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	372	GLN	0	0.035	0.021	5.133	-0.217	-0.086	-0.001	-0.004	-0.125	0.000
307	A	373	LEU	0	0.030	0.028	6.331	0.189	0.189	0.000	0.000	0.000	0.000
308	A	374	ILE	0	0.000	-0.003	7.640	-0.039	-0.039	0.000	0.000	0.000	0.000
309	A	375	PRO	0	-0.013	-0.005	2.503	-0.680	-0.139	0.496	-0.269	-0.769	0.000
310	A	376	THR	0	0.015	-0.001	4.576	-0.242	-0.181	-0.001	-0.007	-0.054	0.000
311	A	377	LEU	0	-0.014	-0.005	6.060	-0.183	-0.183	0.000	0.000	0.000	0.000
312	A	378	GLY	0	-0.010	0.007	6.846	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	379	ILE	0	-0.074	-0.009	7.786	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	380	ARG	1	0.821	0.859	7.956	0.173	0.173	0.000	0.000	0.000	0.000
315	A	381	VAL	0	0.005	0.011	8.451	0.045	0.045	0.000	0.000	0.000	0.000
316	A	382	GLY	0	0.004	0.002	10.987	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	383	PHE	0	-0.042	-0.008	14.413	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ILE)