FMO DATABASE

FMODB ID: K9453

Calculation Name: 3HO7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HO7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXD3

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	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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2735205.616731
FMO2-HF: Nuclear repulsion	2646117.723635
FMO2-HF: Total energy	-89087.893096
FMO2-MP2: Total energy	-89344.816975

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:90:THR)

Summations of interaction energy for fragment #1(A:90:THR)

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.
-7.262	-0.932	3.15	-4.667	-4.813	-0.023

Interaction energy analysis for fragmet #1(A:90:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.008

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	92	ARG	1	0.779	0.874	3.861	-1.991	1.208	-0.022	-1.859	-1.317	0.006
4	A	93	LEU	0	-0.019	-0.004	6.989	-0.120	-0.120	0.000	0.000	0.000	0.000
5	A	94	ASN	0	0.001	0.009	9.975	0.204	0.204	0.000	0.000	0.000	0.000
6	A	95	ILE	0	0.012	-0.004	13.645	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	96	ALA	0	0.042	0.035	16.029	0.040	0.040	0.000	0.000	0.000	0.000
8	A	97	VAL	0	-0.010	-0.014	19.608	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	98	LEU	0	0.058	0.035	22.195	0.017	0.017	0.000	0.000	0.000	0.000
10	A	99	PRO	0	0.052	0.032	25.932	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	100	THR	0	-0.056	-0.018	27.757	0.003	0.003	0.000	0.000	0.000	0.000
12	A	101	ILE	0	0.006	0.004	24.001	0.005	0.005	0.000	0.000	0.000	0.000
13	A	102	ALA	0	0.022	0.017	23.272	0.000	0.000	0.000	0.000	0.000	0.000
14	A	103	PRO	0	0.038	0.013	23.920	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	104	TYR	0	-0.002	0.009	26.445	0.008	0.008	0.000	0.000	0.000	0.000
16	A	105	LEU	0	0.020	0.016	21.383	0.001	0.001	0.000	0.000	0.000	0.000
17	A	106	LEU	0	0.017	0.009	18.382	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	107	PRO	0	-0.007	-0.009	19.966	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	108	ARG	1	0.834	0.904	21.748	0.135	0.135	0.000	0.000	0.000	0.000
20	A	109	VAL	0	0.003	0.004	16.459	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	110	PHE	0	0.000	0.007	15.718	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	111	PRO	0	-0.009	-0.010	15.354	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	112	ILE	0	0.026	0.023	14.916	0.015	0.015	0.000	0.000	0.000	0.000
24	A	113	TRP	0	0.054	0.001	11.818	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	114	LYS	1	0.896	0.961	10.707	0.081	0.081	0.000	0.000	0.000	0.000
26	A	115	LYS	1	0.789	0.876	10.978	0.163	0.163	0.000	0.000	0.000	0.000
27	A	116	GLU	-1	-0.773	-0.876	10.764	-0.108	-0.108	0.000	0.000	0.000	0.000
28	A	117	LEU	0	-0.050	-0.015	7.390	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	118	ALA	0	-0.005	0.002	6.579	-0.246	-0.246	0.000	0.000	0.000	0.000
30	A	119	GLY	0	0.011	0.004	2.888	0.132	0.623	0.322	-0.303	-0.510	0.001
31	A	120	LEU	0	-0.050	-0.019	2.486	-6.113	-3.537	2.851	-2.497	-2.930	-0.030
32	A	121	GLU	-1	-0.826	-0.895	4.733	0.445	0.509	-0.001	-0.008	-0.056	0.000
33	A	122	ILE	0	-0.002	-0.019	7.185	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	123	HIS	0	-0.026	-0.006	10.652	0.133	0.133	0.000	0.000	0.000	0.000
35	A	124	VAL	0	0.008	0.003	13.491	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	125	SER	0	-0.012	-0.003	16.536	0.043	0.043	0.000	0.000	0.000	0.000
37	A	126	GLU	-1	-0.874	-0.950	19.914	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	127	MET	0	-0.081	-0.046	21.193	0.013	0.013	0.000	0.000	0.000	0.000
39	A	128	GLN	0	0.060	0.033	25.430	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	129	THR	0	0.037	-0.012	27.136	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	130	SER	0	-0.038	-0.023	27.689	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	131	ARG	1	0.871	0.945	26.012	0.127	0.127	0.000	0.000	0.000	0.000
43	A	132	CYS	0	-0.010	0.003	23.476	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	133	LEU	0	0.016	0.010	23.533	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	134	ALA	0	0.053	0.027	25.401	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	135	SER	0	0.010	-0.018	21.473	0.002	0.002	0.000	0.000	0.000	0.000
47	A	136	LEU	0	-0.053	-0.014	19.174	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	137	LEU	0	-0.038	-0.020	21.399	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	138	SER	0	-0.059	-0.044	23.319	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	139	GLY	0	-0.006	0.004	19.102	0.006	0.006	0.000	0.000	0.000	0.000
51	A	140	GLU	-1	-0.932	-0.925	17.736	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	141	ILE	0	-0.060	-0.041	16.513	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	142	ASP	-1	-0.761	-0.847	12.077	-0.917	-0.917	0.000	0.000	0.000	0.000
54	A	143	MET	0	-0.036	-0.015	12.623	0.009	0.009	0.000	0.000	0.000	0.000
55	A	144	ALA	0	0.025	0.018	16.945	0.025	0.025	0.000	0.000	0.000	0.000
56	A	145	ILE	0	-0.006	-0.001	17.953	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	146	ILE	0	0.018	0.001	21.741	0.020	0.020	0.000	0.000	0.000	0.000
58	A	147	ALA	0	0.014	0.001	25.498	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	148	SER	0	0.012	-0.010	28.524	0.014	0.014	0.000	0.000	0.000	0.000
60	A	149	LYS	1	0.801	0.889	28.320	0.129	0.129	0.000	0.000	0.000	0.000
61	A	150	ALA	0	0.020	0.006	26.230	0.010	0.010	0.000	0.000	0.000	0.000
62	A	151	GLU	-1	-0.888	-0.916	28.394	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	152	THR	0	-0.013	-0.009	28.686	0.013	0.013	0.000	0.000	0.000	0.000
64	A	153	GLU	-1	-0.814	-0.898	28.655	-0.180	-0.180	0.000	0.000	0.000	0.000
65	A	154	GLY	0	-0.004	-0.009	26.381	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	155	LEU	0	-0.072	-0.032	23.064	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	156	GLU	-1	-0.797	-0.877	21.834	-0.306	-0.306	0.000	0.000	0.000	0.000
68	A	157	ASP	-1	-0.794	-0.897	22.928	-0.228	-0.228	0.000	0.000	0.000	0.000
69	A	158	ASP	-1	-0.794	-0.865	20.544	-0.329	-0.329	0.000	0.000	0.000	0.000
70	A	159	LEU	0	-0.040	-0.019	23.580	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	160	LEU	0	-0.044	-0.020	20.041	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	161	TYR	0	-0.013	-0.025	23.929	0.004	0.004	0.000	0.000	0.000	0.000
73	A	162	TYR	0	0.018	0.013	27.321	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	163	GLU	-1	-0.770	-0.896	29.618	-0.129	-0.129	0.000	0.000	0.000	0.000
75	A	164	GLU	-1	-0.839	-0.906	32.231	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	165	PHE	0	-0.020	-0.010	34.804	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	166	LEU	0	-0.008	-0.008	36.910	0.004	0.004	0.000	0.000	0.000	0.000
78	A	167	GLY	0	0.019	0.004	39.575	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	168	TYR	0	-0.059	-0.051	39.932	0.000	0.000	0.000	0.000	0.000	0.000
80	A	169	VAL	0	0.014	-0.007	42.534	0.000	0.000	0.000	0.000	0.000	0.000
81	A	170	SER	0	0.016	-0.011	46.232	0.002	0.002	0.000	0.000	0.000	0.000
82	A	171	ARG	1	0.818	0.873	46.337	0.034	0.034	0.000	0.000	0.000	0.000
83	A	172	CYS	0	-0.043	-0.008	50.760	0.002	0.002	0.000	0.000	0.000	0.000
84	A	173	GLU	-1	-0.778	-0.801	49.537	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	174	PRO	0	0.023	-0.002	52.725	0.000	0.000	0.000	0.000	0.000	0.000
86	A	175	LEU	0	0.013	-0.006	49.452	0.000	0.000	0.000	0.000	0.000	0.000
87	A	176	PHE	0	-0.016	0.004	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	177	GLU	-1	-0.914	-0.929	51.510	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	178	GLN	0	-0.013	-0.002	52.438	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	179	ASP	-1	-0.862	-0.931	49.902	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	180	VAL	0	-0.057	-0.037	47.076	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	181	ILE	0	-0.045	-0.021	44.670	0.002	0.002	0.000	0.000	0.000	0.000
93	A	182	ARG	1	0.840	0.913	47.792	0.037	0.037	0.000	0.000	0.000	0.000
94	A	183	THR	0	-0.002	-0.027	48.679	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	184	THR	0	-0.024	-0.013	50.097	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	185	GLU	-1	-0.818	-0.898	52.633	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	186	VAL	0	-0.015	0.005	47.477	0.001	0.001	0.000	0.000	0.000	0.000
98	A	187	ASN	0	0.041	0.010	50.680	0.000	0.000	0.000	0.000	0.000	0.000
99	A	188	PRO	0	0.039	0.025	50.264	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	189	HIS	1	0.816	0.880	50.265	0.036	0.036	0.000	0.000	0.000	0.000
101	A	190	ARG	1	0.782	0.854	50.088	0.037	0.037	0.000	0.000	0.000	0.000
102	A	191	LEU	0	-0.010	0.031	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	192	TRP	0	-0.028	-0.017	42.739	0.001	0.001	0.000	0.000	0.000	0.000
104	A	193	LEU	0	0.013	0.006	40.861	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	194	LEU	0	-0.003	0.001	34.680	0.001	0.001	0.000	0.000	0.000	0.000
106	A	195	ASP	-1	-0.786	-0.878	37.067	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	196	GLU	-1	-0.771	-0.886	30.642	-0.135	-0.135	0.000	0.000	0.000	0.000
108	A	197	GLY	0	-0.033	-0.028	33.269	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	198	HIS	0	-0.014	-0.008	34.297	0.001	0.001	0.000	0.000	0.000	0.000
110	A	199	CYS	0	-0.016	-0.006	37.475	0.003	0.003	0.000	0.000	0.000	0.000
111	A	200	PHE	0	0.046	0.035	31.457	0.002	0.002	0.000	0.000	0.000	0.000
112	A	201	ARG	1	0.831	0.894	32.137	0.129	0.129	0.000	0.000	0.000	0.000
113	A	202	ASP	-1	-0.806	-0.893	38.276	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	203	GLN	0	0.001	0.007	33.304	0.004	0.004	0.000	0.000	0.000	0.000
115	A	204	LEU	0	0.012	0.004	38.725	0.003	0.003	0.000	0.000	0.000	0.000
116	A	205	VAL	0	0.041	0.023	41.274	0.005	0.005	0.000	0.000	0.000	0.000
117	A	206	ARG	1	0.863	0.932	43.957	0.068	0.068	0.000	0.000	0.000	0.000
118	A	207	PHE	0	0.017	-0.014	43.688	0.003	0.003	0.000	0.000	0.000	0.000
119	A	209	GLN	0	-0.008	-0.001	44.683	0.005	0.005	0.000	0.000	0.000	0.000
120	A	210	MET	0	-0.079	0.007	47.897	0.002	0.002	0.000	0.000	0.000	0.000
121	A	211	LYS	1	0.894	0.922	50.364	0.050	0.050	0.000	0.000	0.000	0.000
122	A	212	GLY	0	0.098	0.036	53.462	0.000	0.000	0.000	0.000	0.000	0.000
123	A	213	LEU	0	-0.066	-0.008	45.737	0.001	0.001	0.000	0.000	0.000	0.000
124	A	214	HIS	0	0.062	0.013	46.423	0.001	0.001	0.000	0.000	0.000	0.000
125	A	215	GLU	-1	-0.899	-0.913	50.976	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	216	ARG	1	0.781	0.876	47.231	0.048	0.048	0.000	0.000	0.000	0.000
127	A	217	GLN	0	-0.001	0.010	53.324	0.000	0.000	0.000	0.000	0.000	0.000
128	A	218	THR	0	0.000	-0.006	47.816	0.000	0.000	0.000	0.000	0.000	0.000
129	A	219	ALA	0	0.013	0.006	47.690	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	220	TYR	0	0.009	-0.012	40.176	0.000	0.000	0.000	0.000	0.000	0.000
131	A	221	SER	0	-0.063	-0.037	40.877	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	222	GLY	0	0.015	0.000	37.093	0.002	0.002	0.000	0.000	0.000	0.000
133	A	223	GLY	0	-0.005	0.004	36.728	0.000	0.000	0.000	0.000	0.000	0.000
134	A	224	SER	0	0.000	-0.001	33.588	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	225	MET	0	0.040	0.014	33.351	0.005	0.005	0.000	0.000	0.000	0.000
136	A	226	GLU	-1	-0.883	-0.930	33.851	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	227	ALA	0	0.014	0.013	35.779	0.005	0.005	0.000	0.000	0.000	0.000
138	A	228	PHE	0	0.029	-0.005	38.762	0.004	0.004	0.000	0.000	0.000	0.000
139	A	229	MET	0	-0.035	-0.003	35.745	0.000	0.000	0.000	0.000	0.000	0.000
140	A	230	ARG	1	0.825	0.879	35.925	0.055	0.055	0.000	0.000	0.000	0.000
141	A	231	LEU	0	-0.014	0.006	41.370	0.003	0.003	0.000	0.000	0.000	0.000
142	A	232	VAL	0	-0.008	0.009	42.747	0.003	0.003	0.000	0.000	0.000	0.000
143	A	233	GLU	-1	-0.730	-0.829	39.790	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	234	SER	0	-0.098	-0.038	44.557	0.003	0.003	0.000	0.000	0.000	0.000
145	A	235	GLY	0	0.031	0.013	47.229	0.002	0.002	0.000	0.000	0.000	0.000
146	A	236	GLN	0	-0.092	-0.061	47.563	0.001	0.001	0.000	0.000	0.000	0.000
147	A	237	GLY	0	0.063	0.035	47.080	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	238	ILE	0	-0.011	-0.005	44.886	0.000	0.000	0.000	0.000	0.000	0.000
149	A	239	THR	0	0.005	-0.020	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	240	PHE	0	-0.007	-0.007	39.312	0.002	0.002	0.000	0.000	0.000	0.000
151	A	241	ILE	0	0.053	0.029	35.632	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	242	PRO	0	-0.004	0.002	31.478	0.001	0.001	0.000	0.000	0.000	0.000
153	A	243	GLN	0	0.035	0.017	32.516	0.006	0.006	0.000	0.000	0.000	0.000
154	A	244	LEU	0	-0.024	-0.010	26.403	0.004	0.004	0.000	0.000	0.000	0.000
155	A	245	THR	0	-0.030	-0.023	30.329	0.001	0.001	0.000	0.000	0.000	0.000
156	A	246	VAL	0	0.005	0.001	32.410	0.007	0.007	0.000	0.000	0.000	0.000
157	A	247	GLU	-1	-0.839	-0.922	30.144	-0.088	-0.088	0.000	0.000	0.000	0.000
158	A	248	GLN	0	-0.027	-0.028	27.843	0.009	0.009	0.000	0.000	0.000	0.000
159	A	249	LEU	0	-0.054	0.011	32.733	0.005	0.005	0.000	0.000	0.000	0.000
160	A	250	SER	0	0.029	-0.012	36.419	0.003	0.003	0.000	0.000	0.000	0.000
161	A	251	PRO	0	0.019	-0.016	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	252	SER	0	0.009	-0.008	41.841	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	253	GLN	0	0.011	0.015	37.673	0.001	0.001	0.000	0.000	0.000	0.000
164	A	254	LYS	1	0.829	0.911	35.876	0.054	0.054	0.000	0.000	0.000	0.000
165	A	255	GLU	-1	-0.774	-0.851	41.411	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	256	LEU	0	-0.019	0.012	43.011	0.001	0.001	0.000	0.000	0.000	0.000
167	A	257	VAL	0	-0.032	-0.003	39.713	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	258	ARG	1	0.787	0.883	42.668	0.046	0.046	0.000	0.000	0.000	0.000
169	A	259	PRO	0	0.043	0.032	42.136	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	260	PHE	0	0.013	-0.002	41.359	0.003	0.003	0.000	0.000	0.000	0.000
171	A	261	GLY	0	0.043	0.032	44.772	0.001	0.001	0.000	0.000	0.000	0.000
172	A	262	MET	0	-0.042	-0.004	44.379	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	263	PRO	0	-0.038	-0.010	43.643	0.003	0.003	0.000	0.000	0.000	0.000
174	A	264	ARG	0	-0.008	-0.024	41.007	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	265	PRO	0	-0.027	0.000	39.517	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	266	VAL	0	0.015	0.003	34.394	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	267	ARG	1	0.832	0.905	29.494	0.131	0.131	0.000	0.000	0.000	0.000
178	A	268	GLU	-1	-0.772	-0.878	29.814	-0.152	-0.152	0.000	0.000	0.000	0.000
179	A	269	VAL	0	-0.032	-0.015	24.515	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	270	ARG	1	0.806	0.876	24.343	0.189	0.189	0.000	0.000	0.000	0.000
181	A	271	LEU	0	-0.003	0.001	16.579	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	272	ALA	0	0.009	0.006	20.702	0.014	0.014	0.000	0.000	0.000	0.000
183	A	273	VAL	0	0.014	-0.008	16.811	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	274	ARG	1	0.864	0.890	19.304	0.320	0.320	0.000	0.000	0.000	0.000
185	A	275	GLN	0	-0.035	-0.020	19.929	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	276	ASP	-1	-0.823	-0.868	20.143	-0.337	-0.337	0.000	0.000	0.000	0.000
187	A	277	TYR	0	-0.039	-0.043	12.124	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	278	SER	0	0.039	0.005	13.604	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	279	ARG	1	0.810	0.919	8.411	1.214	1.214	0.000	0.000	0.000	0.000
190	A	280	ARG	1	0.893	0.919	11.491	0.381	0.381	0.000	0.000	0.000	0.000
191	A	281	LYS	1	0.855	0.912	9.937	0.594	0.594	0.000	0.000	0.000	0.000
192	A	282	LEU	0	0.034	0.025	7.657	0.031	0.031	0.000	0.000	0.000	0.000
193	A	283	ARG	1	0.776	0.848	10.385	0.480	0.480	0.000	0.000	0.000	0.000
194	A	284	GLU	-1	-0.833	-0.898	13.888	-0.419	-0.419	0.000	0.000	0.000	0.000
195	A	285	GLN	0	-0.003	-0.005	9.301	-0.105	-0.105	0.000	0.000	0.000	0.000
196	A	286	LEU	0	0.004	-0.012	10.772	0.081	0.081	0.000	0.000	0.000	0.000
197	A	287	ILE	0	0.012	0.011	14.307	0.071	0.071	0.000	0.000	0.000	0.000
198	A	288	GLY	0	0.014	0.014	16.916	0.048	0.048	0.000	0.000	0.000	0.000
199	A	289	LEU	0	-0.037	-0.024	11.865	0.043	0.043	0.000	0.000	0.000	0.000
200	A	290	LEU	0	0.002	0.000	16.482	0.045	0.045	0.000	0.000	0.000	0.000
201	A	291	ARG	1	0.868	0.946	18.773	0.244	0.244	0.000	0.000	0.000	0.000
202	A	292	SER	0	-0.075	-0.045	18.741	0.025	0.025	0.000	0.000	0.000	0.000
203	A	293	ALA	0	0.008	0.013	19.676	0.021	0.021	0.000	0.000	0.000	0.000
204	A	294	VAL	0	-0.019	-0.004	21.561	0.018	0.018	0.000	0.000	0.000	0.000
205	A	295	PRO	0	0.031	0.006	25.181	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	296	SER	0	0.038	0.006	27.911	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	297	ASP	-1	-0.919	-0.936	28.788	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	298	MET	0	0.038	0.028	28.953	0.003	0.003	0.000	0.000	0.000	0.000
209	A	299	HIS	0	-0.018	0.003	24.376	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	300	LYS	1	0.899	0.939	28.716	0.110	0.110	0.000	0.000	0.000	0.000
211	A	301	LEU	0	0.012	0.028	32.263	0.002	0.002	0.000	0.000	0.000	0.000
212	A	302	GLN	0	-0.004	-0.011	34.253	0.007	0.007	0.000	0.000	0.000	0.000
213	A	303	THR	0	-0.009	-0.020	37.769	0.000	0.000	0.000	0.000	0.000	0.000
214	A	304	GLY	0	0.058	0.024	41.573	0.003	0.003	0.000	0.000	0.000	0.000
215	A	305	GLN	0	-0.057	-0.035	35.901	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	306	HIS	0	0.007	-0.009	39.661	0.000	0.000	0.000	0.000	0.000	0.000
217	A	307	LEU	0	-0.037	-0.005	33.921	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	308	ALA	0	-0.033	-0.012	37.238	0.004	0.004	0.000	0.000	0.000	0.000
219	A	309	HIS	0	-0.045	-0.025	37.503	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:THR)