FMO DATABASE

FMODB ID: JQQ19

Calculation Name: 2HF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HF2

Chain ID: A

ChEMBL ID:

UniProt ID: P75792

Base Structure: X-ray

Registration Date: 2023-09-21

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3647199.71738
FMO2-HF: Nuclear repulsion	3541162.92154
FMO2-HF: Total energy	-106036.795841
FMO2-MP2: Total energy	-106347.917858

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:1:LEU)

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

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.
-7.721	-2.609	1.514	-2.274	-4.35	-0.012

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.017

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	3	VAL	0	0.048	0.020	3.810	-1.134	0.301	-0.020	-0.620	-0.795	0.002
4	A	4	LYS	1	0.929	0.960	6.348	-1.511	-1.511	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.008	0.013	8.565	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.011	0.009	10.279	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.032	-0.020	12.875	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.036	-0.025	15.349	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.762	-0.868	18.150	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.047	-0.043	21.289	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.824	-0.928	24.535	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.039	0.038	25.586	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.024	-0.025	19.967	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.029	-0.027	20.639	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.080	-0.018	23.029	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.048	0.037	26.809	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.809	-0.918	28.869	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.100	-0.042	31.994	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.835	0.925	30.770	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.023	0.005	30.579	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.018	-0.007	25.474	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.018	-0.011	26.159	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.011	-0.003	26.260	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.021	0.006	27.064	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.853	0.934	20.869	0.121	0.121	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.049	0.018	19.545	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.011	0.022	22.416	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.004	0.001	23.751	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.032	-0.039	19.072	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.048	-0.042	18.374	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.056	-0.038	19.726	0.024	0.024	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.912	-0.963	17.145	0.094	0.094	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.000	0.002	13.901	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.895	0.961	15.632	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.912	0.961	17.968	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.891	0.957	9.410	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.026	-0.001	13.077	0.106	0.106	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.100	-0.044	10.706	0.077	0.077	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.942	0.981	12.711	-0.360	-0.360	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.038	0.013	13.990	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.010	-0.014	15.423	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.050	0.038	17.885	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.028	-0.020	19.142	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.012	0.004	21.143	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.036	0.004	24.566	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.041	-0.007	27.690	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.046	0.008	28.990	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.032	0.005	27.098	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.038	-0.004	29.919	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.041	0.044	31.247	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.013	0.006	25.182	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.003	-0.010	27.648	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.067	-0.016	29.385	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.036	0.019	28.264	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.029	-0.012	23.946	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.025	0.018	28.331	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.889	-0.955	29.332	0.031	0.031	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.038	23.245	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.906	0.977	25.040	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.882	-0.951	26.489	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.885	-0.925	21.383	0.143	0.143	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.046	-0.019	20.318	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.057	-0.030	18.789	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.029	-0.022	20.851	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.038	-0.008	19.295	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.031	0.002	22.454	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.860	-0.951	26.079	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.006	-0.004	25.117	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.006	0.007	23.797	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.036	-0.010	24.594	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.001	0.001	26.889	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.008	0.002	21.163	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.011	0.007	23.605	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.860	-0.945	19.431	0.186	0.186	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.009	0.011	20.721	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.063	0.048	23.955	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.873	0.941	26.054	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.019	-0.005	25.887	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.047	-0.010	20.512	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.038	-0.045	24.283	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.835	0.922	26.046	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.022	0.021	29.026	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.900	-0.968	30.600	0.040	0.040	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.005	0.025	34.308	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.025	0.003	37.373	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.871	0.896	39.956	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.029	-0.024	43.109	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.809	-0.906	38.302	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.046	0.020	40.916	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.907	0.980	42.973	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.032	-0.016	44.157	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.017	0.012	40.870	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.011	-0.003	44.320	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.008	0.005	46.927	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.900	-0.972	46.406	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.015	-0.001	43.819	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.007	0.014	48.197	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.836	0.914	51.013	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.927	-0.963	51.520	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.945	0.983	50.719	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.038	-0.014	46.661	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.022	0.024	48.759	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.001	-0.018	48.897	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.003	-0.001	44.313	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.012	-0.003	41.063	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.013	-0.002	41.017	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.030	-0.021	36.375	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.052	0.019	37.286	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.039	-0.018	32.746	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.037	-0.022	35.554	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.113	-0.070	38.283	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.030	0.048	39.539	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.069	-0.089	40.848	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.010	44.237	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.040	0.024	47.145	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.924	-0.988	50.607	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.003	0.002	53.374	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.033	-0.001	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.031	0.008	52.924	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.853	-0.931	52.893	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.034	-0.015	53.150	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.007	0.001	45.910	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.053	0.019	48.465	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.013	-0.006	48.451	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.030	-0.014	46.057	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.023	0.015	43.400	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.005	-0.008	43.452	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.881	0.946	43.899	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.049	-0.018	40.025	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.010	0.004	37.856	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.012	0.009	37.216	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.948	0.976	39.328	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.023	0.019	41.424	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.876	0.937	43.712	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.040	0.020	46.644	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.051	-0.018	47.279	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.975	0.993	50.425	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.841	-0.935	51.745	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.026	-0.004	45.768	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.039	-0.022	46.665	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.882	-0.935	48.696	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.064	-0.010	43.209	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.949	-0.971	43.819	0.032	0.032	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.766	-0.851	38.608	0.028	0.028	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.054	-0.005	35.896	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.004	-0.011	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.014	-0.017	32.475	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.929	0.965	32.761	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.019	0.011	36.196	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.005	0.015	38.699	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.007	-0.015	40.490	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.005	0.003	43.535	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.013	-0.004	45.270	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.002	-0.005	47.891	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.953	45.878	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.902	-0.945	47.278	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.081	-0.048	49.765	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.000	0.013	42.922	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.001	0.000	44.605	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.050	0.022	45.673	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.018	-0.006	45.240	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.003	0.001	40.080	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.892	-0.937	42.947	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.868	0.935	44.801	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.012	-0.031	42.750	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.011	0.004	37.438	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.021	0.002	41.192	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.066	-0.036	43.796	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.016	-0.002	40.957	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.872	-0.932	38.812	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.047	-0.018	36.487	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.045	-0.010	37.123	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.088	-0.057	35.850	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.958	0.998	31.824	0.024	0.024	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.008	0.009	36.257	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.043	-0.028	33.352	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.043	0.019	36.737	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.016	0.006	36.212	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.011	-0.015	37.450	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.002	-0.006	39.612	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.057	0.031	43.135	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.006	-0.007	40.759	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.048	-0.020	40.049	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.899	-0.950	35.436	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.040	-0.023	37.645	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.033	0.004	31.109	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.069	0.034	31.139	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.002	-0.012	30.725	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.021	0.007	27.804	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.096	-0.036	25.773	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.083	0.040	22.806	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.897	0.939	20.399	0.076	0.076	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.027	0.021	17.555	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.002	-0.015	17.611	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.037	0.021	19.796	0.019	0.019	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.039	0.007	14.245	0.021	0.021	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.021	-0.015	14.971	0.031	0.031	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.892	0.960	16.056	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.019	0.015	16.299	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.021	-0.005	10.782	0.033	0.033	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.969	0.990	13.428	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.903	0.963	15.729	-0.206	-0.206	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.065	-0.045	13.189	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.907	-0.932	13.247	0.487	0.487	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.074	-0.037	8.424	0.175	0.175	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.029	0.018	6.501	-0.260	-0.260	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.065	0.012	7.314	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.003	-0.026	3.633	-0.601	-0.311	0.001	-0.030	-0.261	0.000
209	A	209	ASN	0	-0.058	-0.025	3.248	-2.661	-1.719	0.021	-0.440	-0.524	-0.002
210	A	210	VAL	0	0.021	0.018	4.927	0.057	0.089	-0.001	-0.002	-0.028	0.000
211	A	211	VAL	0	0.008	0.014	7.957	-0.215	-0.215	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.019	-0.004	9.794	0.112	0.112	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	-0.003	13.123	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.037	0.008	16.055	0.032	0.032	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.842	-0.931	19.233	-0.123	-0.123	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.064	0.042	22.373	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.028	-0.001	23.266	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.034	-0.028	24.073	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.737	-0.871	19.608	-0.095	-0.095	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.005	-0.001	18.954	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.938	-0.980	18.323	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.039	-0.016	15.904	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.030	-0.012	14.459	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.956	0.977	13.536	0.087	0.087	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.071	-0.026	11.874	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.016	0.001	9.928	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.876	0.945	3.191	0.332	1.044	0.028	-0.176	-0.563	0.001
228	A	228	TYR	0	-0.077	-0.083	2.353	-1.250	0.451	1.485	-1.006	-2.179	-0.013
229	A	229	SER	0	0.049	0.043	8.089	0.080	0.080	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.006	-0.022	10.073	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.044	0.027	14.547	0.038	0.038	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.025	0.005	18.221	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.004	0.004	20.846	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.002	-0.012	23.304	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.018	0.012	22.281	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.034	0.014	24.286	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.850	-0.944	23.161	-0.177	-0.177	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.006	-0.005	22.959	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.056	-0.017	20.100	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.874	0.932	19.239	0.147	0.147	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.052	-0.016	18.364	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.079	-0.022	16.817	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.039	-0.018	14.618	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.941	0.971	7.077	0.589	0.589	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.019	0.009	7.278	-0.143	-0.143	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.036	0.022	13.511	0.038	0.038	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.079	-0.053	16.304	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.849	-0.919	18.659	-0.166	-0.166	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.829	-0.908	21.990	-0.117	-0.117	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.003	-0.024	24.531	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.051	-0.038	25.430	0.013	0.013	0.000	0.000	0.000	0.000
252	A	252	HIS	1	0.783	0.868	25.974	0.112	0.112	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.793	-0.892	23.627	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.077	0.052	21.101	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.077	0.036	18.289	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.016	-0.007	17.667	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	ASN	0	0.044	0.023	18.524	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.008	0.016	12.896	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	-0.008	13.730	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.008	-0.006	14.742	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.048	0.029	12.379	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.028	-0.016	9.687	-0.069	-0.069	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.088	-0.044	11.132	0.037	0.037	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.863	-0.933	13.928	-0.166	-0.166	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.099	-0.035	9.433	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.040	0.041	10.410	-0.062	-0.062	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.023	0.010	9.490	-0.132	-0.132	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.056	-0.040	6.876	0.133	0.133	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.020	-0.035	5.618	-0.506	-0.506	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.004	0.013	5.766	-0.192	-0.192	0.000	0.000	0.000	0.000

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