FMO DATABASE

FMODB ID: 16JLZ

Calculation Name: 1VJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VJ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDQ1

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4987406.741096
FMO2-HF: Nuclear repulsion	4855830.612716
FMO2-HF: Total energy	-131576.128381
FMO2-MP2: Total energy	-131953.396873

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:-1:HIS)

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

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.
-13.924	-5.053	6.965	-5.542	-10.294	-0.028

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.004

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	1	MET	0	-0.013	0.013	2.414	-7.789	-3.990	3.309	-2.762	-4.346	-0.011
4	A	2	ILE	0	-0.015	-0.009	3.635	2.086	2.345	0.012	-0.050	-0.222	0.000
5	A	3	ILE	0	-0.043	-0.016	6.823	0.110	0.110	0.000	0.000	0.000	0.000
6	A	4	GLN	0	-0.001	-0.012	9.341	0.324	0.324	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.901	0.936	13.099	1.157	1.157	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.003	0.011	15.742	0.045	0.045	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.024	-0.014	18.861	0.024	0.024	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.006	0.013	21.423	0.038	0.038	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.037	-0.015	25.144	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.026	0.000	26.403	0.020	0.020	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.876	0.919	30.027	0.328	0.328	0.000	0.000	0.000	0.000
14	A	12	PRO	0	-0.015	0.011	32.772	0.010	0.010	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.069	0.041	35.501	0.016	0.016	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.933	0.945	38.155	0.176	0.176	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.016	-0.007	39.820	0.001	0.001	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.027	0.038	39.034	0.007	0.007	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.026	-0.024	38.057	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	18	PRO	0	-0.016	-0.015	32.533	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	19	VAL	0	-0.002	0.008	32.396	0.012	0.012	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.033	0.018	28.458	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.829	-0.923	27.709	-0.391	-0.391	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.057	-0.028	28.921	0.008	0.008	0.000	0.000	0.000	0.000
25	A	23	PHE	0	-0.046	-0.029	24.314	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.821	0.887	21.079	0.689	0.689	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.007	0.014	17.050	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.841	-0.898	16.848	-0.784	-0.784	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.854	-0.919	12.109	-1.815	-1.815	0.000	0.000	0.000	0.000
30	A	28	PHE	0	-0.057	-0.041	10.894	0.223	0.223	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.013	0.015	7.563	-0.700	-0.700	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.006	-0.012	7.377	0.513	0.513	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.049	-0.014	3.813	-1.212	-0.960	0.002	-0.090	-0.163	0.000
34	A	32	ASP	-1	-0.798	-0.938	2.290	-9.774	-5.505	3.643	-2.620	-5.292	-0.017
35	A	33	ALA	0	-0.054	-0.013	4.442	1.059	1.351	-0.001	-0.020	-0.271	0.000
36	A	34	LEU	0	0.006	0.004	6.403	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.021	-0.014	9.732	0.262	0.262	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.914	-0.970	12.940	0.281	0.281	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.003	0.004	16.012	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	38	GLN	0	-0.022	-0.014	12.753	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.001	-0.005	12.767	0.139	0.139	0.000	0.000	0.000	0.000
42	A	40	GLN	0	0.036	0.013	4.998	0.335	0.335	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.033	-0.019	10.106	0.134	0.134	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.775	0.860	10.137	0.529	0.529	0.000	0.000	0.000	0.000
45	A	43	THR	0	-0.025	-0.023	11.957	0.196	0.196	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.030	-0.002	15.228	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	45	TYR	0	0.020	-0.011	17.933	0.015	0.015	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.046	0.032	19.044	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.087	-0.049	22.574	0.024	0.024	0.000	0.000	0.000	0.000
50	A	48	VAL	0	0.011	0.004	26.065	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.824	-0.926	28.585	-0.274	-0.274	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.092	0.015	31.740	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	51	TYR	0	0.010	0.011	28.603	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	52	MET	0	0.008	0.031	26.804	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.840	0.906	31.490	0.245	0.245	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.044	-0.016	33.974	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.896	0.958	26.238	0.397	0.397	0.000	0.000	0.000	0.000
58	A	56	MET	0	-0.020	0.010	29.536	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	57	ASN	0	-0.046	-0.023	31.730	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.893	-0.939	33.468	-0.280	-0.280	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.835	-0.913	34.424	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	60	THR	0	-0.095	-0.065	33.108	0.007	0.007	0.000	0.000	0.000	0.000
63	A	61	GLY	0	-0.005	0.002	36.306	0.006	0.006	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.109	-0.068	36.517	0.011	0.011	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.859	-0.917	36.465	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	64	TYR	0	-0.058	-0.033	33.185	0.002	0.002	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.049	-0.029	31.507	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.066	0.058	29.002	0.009	0.009	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.009	0.002	30.073	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	68	TRP	0	-0.051	-0.040	25.011	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	69	GLN	0	0.032	0.009	25.352	0.030	0.030	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.002	-0.008	25.096	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.025	-0.015	22.356	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	72	GLN	0	0.022	0.025	19.196	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.055	-0.028	17.024	0.027	0.027	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.014	0.019	19.786	0.057	0.057	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.762	-0.892	20.778	-0.506	-0.506	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.002	-0.006	22.640	0.046	0.046	0.000	0.000	0.000	0.000
79	A	77	GLY	0	-0.013	0.012	22.998	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	78	GLY	0	0.008	0.001	20.843	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.009	-0.011	20.306	0.044	0.044	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.043	0.014	16.230	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	81	ILE	0	-0.019	0.010	13.385	0.083	0.083	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.007	-0.001	13.231	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.734	-0.829	7.582	-1.575	-1.575	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.875	-0.927	7.854	2.400	2.400	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.007	-0.013	10.360	-0.200	-0.200	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.873	0.939	9.977	-0.713	-0.713	0.000	0.000	0.000	0.000
89	A	87	HIS	0	0.023	0.010	14.803	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	88	GLN	0	0.021	0.005	18.235	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.786	0.891	21.260	0.087	0.087	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.048	-0.016	17.538	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.022	0.026	17.095	0.068	0.068	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.811	0.856	9.221	-1.031	-1.031	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.008	-0.016	14.554	0.020	0.020	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.788	-0.862	16.363	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.014	-0.002	17.248	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	96	VAL	0	0.006	-0.002	17.031	0.038	0.038	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.022	-0.013	19.938	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.042	0.010	20.740	0.016	0.016	0.000	0.000	0.000	0.000
101	A	99	PHE	0	-0.024	-0.023	22.620	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	100	TYR	0	-0.002	0.009	22.707	0.011	0.011	0.000	0.000	0.000	0.000
103	A	101	TRP	0	0.014	0.009	15.251	0.009	0.009	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.017	0.013	15.823	0.013	0.013	0.000	0.000	0.000	0.000
105	A	103	TRP	0	0.014	-0.010	17.485	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	104	GLN	0	0.013	-0.029	12.388	0.048	0.048	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.007	0.018	10.492	0.089	0.089	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.881	0.924	5.869	2.795	2.795	0.000	0.000	0.000	0.000
109	A	107	ALA	0	-0.004	0.014	10.531	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	108	ILE	0	0.005	0.023	7.511	0.094	0.094	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.007	-0.002	11.778	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.806	-0.892	15.389	-0.204	-0.204	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.044	0.006	17.786	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.084	-0.056	18.989	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.020	0.022	21.189	0.007	0.007	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.042	-0.012	16.708	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.830	-0.895	21.384	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.841	0.910	21.719	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	117	VAL	0	-0.036	-0.016	22.762	0.005	0.005	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.786	-0.913	23.969	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	119	PRO	0	-0.008	-0.018	23.314	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	120	GLN	0	0.021	0.025	26.258	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	121	LEU	0	-0.015	0.002	29.527	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.019	0.014	27.370	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.846	-0.903	30.224	-0.118	-0.118	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.022	0.008	26.166	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	125	HIS	1	0.803	0.899	25.833	0.203	0.203	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.040	0.004	20.975	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.016	-0.032	24.989	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	TYR	0	-0.001	-0.010	26.040	0.003	0.003	0.000	0.000	0.000	0.000
131	A	129	PHE	0	0.040	0.021	25.415	0.011	0.011	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.073	-0.028	23.462	0.001	0.001	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.032	-0.035	27.795	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.008	-0.001	31.464	0.010	0.010	0.000	0.000	0.000	0.000
135	A	133	ILE	0	0.017	0.021	30.974	0.012	0.012	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.106	0.049	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	135	MET	0	0.009	0.012	30.619	0.013	0.013	0.000	0.000	0.000	0.000
138	A	136	PRO	0	-0.053	-0.010	31.722	0.012	0.012	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.058	0.020	34.374	0.010	0.010	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.012	0.020	33.728	0.011	0.011	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.065	-0.051	35.989	0.009	0.009	0.000	0.000	0.000	0.000
142	A	140	SER	0	-0.041	-0.021	38.395	0.010	0.010	0.000	0.000	0.000	0.000
143	A	141	LEU	0	0.004	0.014	39.070	0.006	0.006	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.011	-0.001	38.370	0.007	0.007	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.034	0.019	42.020	0.005	0.005	0.000	0.000	0.000	0.000
146	A	144	VAL	0	-0.017	-0.021	43.997	0.006	0.006	0.000	0.000	0.000	0.000
147	A	145	GLN	0	-0.058	-0.035	43.269	0.004	0.004	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.901	-0.946	44.122	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	147	LYS	1	0.779	0.870	46.761	0.086	0.086	0.000	0.000	0.000	0.000
150	A	148	GLY	0	-0.026	-0.003	48.949	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	HIS	0	-0.053	-0.023	50.619	0.004	0.004	0.000	0.000	0.000	0.000
152	A	150	ILE	0	-0.003	0.009	49.854	0.002	0.002	0.000	0.000	0.000	0.000
153	A	151	SER	0	0.005	-0.001	53.549	0.003	0.003	0.000	0.000	0.000	0.000
154	A	152	ALA	0	0.033	0.011	54.660	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	153	GLY	0	-0.019	-0.012	56.424	0.003	0.003	0.000	0.000	0.000	0.000
156	A	154	SER	0	-0.039	-0.022	58.918	0.002	0.002	0.000	0.000	0.000	0.000
157	A	155	ASN	0	-0.064	-0.028	59.469	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	156	GLN	0	0.079	0.064	55.972	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.003	-0.010	55.760	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	158	MET	0	-0.023	0.004	48.520	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	159	VAL	0	0.005	-0.003	51.697	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	160	VAL	0	-0.006	0.003	45.290	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	161	SER	0	0.048	0.028	47.845	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.013	0.001	43.926	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	ALA	0	0.003	0.002	42.846	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.021	0.010	41.932	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	165	GLY	0	0.015	0.013	38.652	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.015	-0.001	34.462	0.006	0.006	0.000	0.000	0.000	0.000
169	A	167	CYS	0	0.041	0.022	36.500	0.003	0.003	0.000	0.000	0.000	0.000
170	A	168	GLY	0	0.057	0.024	38.357	0.008	0.008	0.000	0.000	0.000	0.000
171	A	169	SER	0	-0.045	-0.036	38.928	0.007	0.007	0.000	0.000	0.000	0.000
172	A	170	LEU	0	0.002	-0.005	36.337	0.003	0.003	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.035	0.016	41.018	0.007	0.007	0.000	0.000	0.000	0.000
174	A	172	GLY	0	0.034	0.041	44.395	0.006	0.006	0.000	0.000	0.000	0.000
175	A	173	GLN	0	0.038	0.015	41.050	0.009	0.009	0.000	0.000	0.000	0.000
176	A	174	ILE	0	0.026	0.011	39.739	0.006	0.006	0.000	0.000	0.000	0.000
177	A	175	GLY	0	0.029	0.005	44.354	0.005	0.005	0.000	0.000	0.000	0.000
178	A	176	HIS	1	0.827	0.923	47.782	0.092	0.092	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.059	-0.019	43.800	0.005	0.005	0.000	0.000	0.000	0.000
180	A	178	LEU	0	-0.048	-0.021	44.563	0.004	0.004	0.000	0.000	0.000	0.000
181	A	179	GLY	0	0.006	0.009	48.408	0.003	0.003	0.000	0.000	0.000	0.000
182	A	180	CYS	0	-0.069	-0.022	51.132	0.003	0.003	0.000	0.000	0.000	0.000
183	A	181	SER	0	-0.061	-0.036	52.851	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.878	0.925	54.436	0.077	0.077	0.000	0.000	0.000	0.000
185	A	183	VAL	0	-0.009	-0.008	48.314	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	VAL	0	0.008	0.008	51.641	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	185	GLY	0	0.012	0.007	48.563	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.031	-0.008	48.620	0.001	0.001	0.000	0.000	0.000	0.000
189	A	187	CYS	0	-0.017	-0.006	46.662	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	188	GLY	0	0.023	0.017	46.633	0.003	0.003	0.000	0.000	0.000	0.000
191	A	189	THR	0	0.031	0.004	45.824	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	190	GLN	0	0.136	0.071	48.541	0.001	0.001	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.868	-0.919	45.515	-0.136	-0.136	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.859	0.913	42.067	0.175	0.175	0.000	0.000	0.000	0.000
195	A	193	CYS	0	-0.081	-0.041	45.823	0.002	0.002	0.000	0.000	0.000	0.000
196	A	194	LEU	0	0.065	0.025	48.956	0.004	0.004	0.000	0.000	0.000	0.000
197	A	195	PHE	0	0.065	0.037	40.260	0.000	0.000	0.000	0.000	0.000	0.000
198	A	196	LEU	0	-0.038	-0.035	43.890	0.001	0.001	0.000	0.000	0.000	0.000
199	A	197	THR	0	-0.038	-0.005	46.201	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	SER	0	-0.067	-0.072	47.026	0.004	0.004	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.905	-0.910	43.059	-0.126	-0.126	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.098	-0.049	40.508	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.021	0.014	44.512	0.001	0.001	0.000	0.000	0.000	0.000
204	A	202	PHE	0	-0.049	-0.030	44.473	0.004	0.004	0.000	0.000	0.000	0.000
205	A	203	ASP	-1	-0.817	-0.904	49.389	-0.083	-0.083	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.035	-0.020	52.487	0.002	0.002	0.000	0.000	0.000	0.000
207	A	205	ALA	0	0.013	0.004	50.136	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.008	0.016	51.749	0.002	0.002	0.000	0.000	0.000	0.000
209	A	207	ASN	0	0.020	-0.031	51.283	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	208	TYR	0	-0.015	-0.027	47.326	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	LYS	1	0.846	0.918	46.419	0.150	0.150	0.000	0.000	0.000	0.000
212	A	210	THR	0	0.001	-0.002	52.826	0.000	0.000	0.000	0.000	0.000	0.000
213	A	211	GLY	0	0.009	0.006	56.047	0.004	0.004	0.000	0.000	0.000	0.000
214	A	212	ASN	0	-0.004	0.016	58.543	0.005	0.005	0.000	0.000	0.000	0.000
215	A	213	VAL	0	0.015	0.007	55.306	0.001	0.001	0.000	0.000	0.000	0.000
216	A	214	ALA	0	0.052	0.019	58.094	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.762	-0.880	60.597	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	216	GLN	0	0.023	0.014	55.902	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.021	-0.010	55.392	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	ARG	1	0.869	0.921	58.353	0.075	0.075	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.956	-0.970	60.770	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.044	-0.015	56.320	0.001	0.001	0.000	0.000	0.000	0.000
223	A	221	CYS	0	-0.056	-0.018	57.223	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	PRO	0	0.022	0.018	59.668	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.000	0.007	62.015	0.002	0.002	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.023	0.033	61.646	0.001	0.001	0.000	0.000	0.000	0.000
227	A	225	VAL	0	-0.050	-0.041	55.549	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	226	ASP	-1	-0.726	-0.842	57.052	-0.065	-0.065	0.000	0.000	0.000	0.000
229	A	227	VAL	0	-0.021	-0.016	51.366	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	TYR	0	-0.016	-0.017	50.750	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	229	PHE	0	0.004	-0.016	46.155	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.721	-0.848	47.772	-0.119	-0.119	0.000	0.000	0.000	0.000
233	A	231	ASN	0	-0.065	-0.054	42.794	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.048	-0.008	43.888	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.039	0.010	46.414	0.002	0.002	0.000	0.000	0.000	0.000
236	A	234	GLY	0	-0.032	-0.012	49.491	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.836	-0.939	52.146	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	236	ILE	0	-0.036	-0.011	50.791	0.004	0.004	0.000	0.000	0.000	0.000
239	A	237	SER	0	0.007	-0.033	50.908	0.003	0.003	0.000	0.000	0.000	0.000
240	A	238	ASN	0	0.005	0.001	53.635	0.005	0.005	0.000	0.000	0.000	0.000
241	A	239	THR	0	-0.037	-0.003	56.676	0.005	0.005	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.003	-0.003	53.365	0.003	0.003	0.000	0.000	0.000	0.000
243	A	241	ILE	0	0.016	-0.002	54.877	0.003	0.003	0.000	0.000	0.000	0.000
244	A	242	SER	0	-0.039	-0.020	58.249	0.004	0.004	0.000	0.000	0.000	0.000
245	A	243	GLN	0	-0.068	-0.038	59.720	0.004	0.004	0.000	0.000	0.000	0.000
246	A	244	MET	0	-0.080	-0.011	55.131	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	245	ASN	0	0.019	0.001	60.191	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	GLU	-1	-0.920	-0.956	61.718	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	247	ASN	0	-0.055	-0.015	61.523	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	SER	0	0.009	-0.003	57.652	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	HIS	1	0.867	0.923	53.599	0.068	0.068	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.001	-0.002	51.411	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	251	ILE	0	0.006	0.011	46.498	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	LEU	0	-0.013	-0.008	47.153	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	253	CYS	0	0.019	0.016	41.244	0.001	0.001	0.000	0.000	0.000	0.000
256	A	266	PRO	0	0.021	-0.014	49.418	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.005	0.021	48.952	0.004	0.004	0.000	0.000	0.000	0.000
258	A	268	PRO	0	0.029	0.021	51.852	0.001	0.001	0.000	0.000	0.000	0.000
259	A	269	LEU	0	0.019	0.022	54.985	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.039	0.013	57.108	0.002	0.002	0.000	0.000	0.000	0.000
261	A	271	PRO	0	0.041	0.018	60.151	0.001	0.001	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.027	0.010	63.374	0.002	0.002	0.000	0.000	0.000	0.000
263	A	273	VAL	0	0.010	0.010	58.362	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	GLU	-1	-0.760	-0.841	59.429	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	275	ALA	0	-0.036	-0.012	61.375	0.002	0.002	0.000	0.000	0.000	0.000
266	A	276	ILE	0	0.044	0.021	62.395	0.002	0.002	0.000	0.000	0.000	0.000
267	A	277	ARG	1	0.789	0.856	57.323	0.071	0.071	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.838	0.898	61.332	0.065	0.065	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.922	-0.952	63.693	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.830	0.912	63.161	0.067	0.067	0.000	0.000	0.000	0.000
271	A	281	ASN	0	-0.039	-0.026	62.897	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	282	ILE	0	-0.001	0.016	57.254	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	283	THR	0	-0.024	-0.014	54.451	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	284	ARG	1	0.906	0.929	52.432	0.089	0.089	0.000	0.000	0.000	0.000
275	A	285	GLU	-1	-0.846	-0.888	50.223	-0.075	-0.075	0.000	0.000	0.000	0.000
276	A	286	ARG	1	0.906	0.959	43.498	0.120	0.120	0.000	0.000	0.000	0.000
277	A	287	PHE	0	0.014	0.010	40.819	0.004	0.004	0.000	0.000	0.000	0.000
278	A	288	THR	0	0.004	-0.007	39.790	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	289	VAL	0	0.087	0.040	36.396	0.006	0.006	0.000	0.000	0.000	0.000
280	A	290	LEU	0	0.013	0.002	33.569	0.007	0.007	0.000	0.000	0.000	0.000
281	A	291	ASN	0	-0.067	-0.038	37.223	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	292	TYR	0	0.021	0.005	39.225	0.006	0.006	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.966	0.982	34.089	0.109	0.109	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.850	-0.913	36.510	-0.064	-0.064	0.000	0.000	0.000	0.000
285	A	295	LYS	1	0.864	0.929	38.921	0.068	0.068	0.000	0.000	0.000	0.000
286	A	296	PHE	0	-0.033	-0.023	33.080	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.853	-0.922	32.723	-0.076	-0.076	0.000	0.000	0.000	0.000
288	A	298	PRO	0	0.010	0.001	35.184	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	GLY	0	0.035	0.020	38.007	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.011	-0.019	31.522	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	301	LEU	0	0.011	0.008	34.530	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	302	GLN	0	0.003	0.006	36.515	0.002	0.002	0.000	0.000	0.000	0.000
293	A	303	LEU	0	-0.041	-0.018	35.744	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	304	SER	0	-0.050	-0.046	33.752	0.000	0.000	0.000	0.000	0.000	0.000
295	A	305	GLN	0	-0.007	-0.015	35.663	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	TRP	0	0.034	0.010	38.944	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	307	PHE	0	-0.031	-0.014	33.139	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	308	LYS	1	0.834	0.910	33.000	0.092	0.092	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.920	-0.961	37.840	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.062	-0.012	40.270	0.002	0.002	0.000	0.000	0.000	0.000
301	A	311	LYS	1	0.908	0.955	41.636	0.069	0.069	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.009	0.009	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	313	LYS	1	0.880	0.927	38.935	0.105	0.105	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.016	0.005	33.672	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	315	LYS	1	0.881	0.953	35.386	0.210	0.210	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.778	-0.868	29.564	-0.270	-0.270	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.069	-0.046	32.128	0.014	0.014	0.000	0.000	0.000	0.000
308	A	318	VAL	0	0.011	0.008	26.234	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	319	ALA	0	0.011	0.021	26.707	0.007	0.007	0.000	0.000	0.000	0.000
310	A	320	LYS	1	0.864	0.912	19.449	0.603	0.603	0.000	0.000	0.000	0.000
311	A	321	GLY	0	0.059	0.038	20.076	0.005	0.005	0.000	0.000	0.000	0.000
312	A	322	LEU	0	0.001	-0.009	15.725	0.043	0.043	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.839	-0.934	19.483	-0.704	-0.704	0.000	0.000	0.000	0.000
314	A	324	ASN	0	-0.063	-0.034	21.189	0.075	0.075	0.000	0.000	0.000	0.000
315	A	325	MET	0	-0.021	0.011	21.428	0.046	0.046	0.000	0.000	0.000	0.000
316	A	326	GLY	0	0.018	0.019	24.304	0.038	0.038	0.000	0.000	0.000	0.000
317	A	327	VAL	0	0.056	0.017	26.935	0.036	0.036	0.000	0.000	0.000	0.000
318	A	328	ALA	0	0.007	0.002	27.138	0.033	0.033	0.000	0.000	0.000	0.000
319	A	329	PHE	0	0.005	-0.006	28.101	0.033	0.033	0.000	0.000	0.000	0.000
320	A	330	GLN	0	0.045	0.018	29.911	0.012	0.012	0.000	0.000	0.000	0.000
321	A	331	SER	0	0.001	0.007	32.232	0.024	0.024	0.000	0.000	0.000	0.000
322	A	332	MET	0	-0.052	-0.009	31.564	0.030	0.030	0.000	0.000	0.000	0.000
323	A	333	MET	0	-0.006	-0.008	33.638	0.019	0.019	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.083	-0.040	35.993	0.017	0.017	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.021	-0.006	37.898	0.013	0.013	0.000	0.000	0.000	0.000
326	A	336	GLY	0	-0.002	0.010	39.051	0.013	0.013	0.000	0.000	0.000	0.000
327	A	337	ASN	0	-0.021	-0.010	34.632	0.019	0.019	0.000	0.000	0.000	0.000
328	A	338	VAL	0	0.011	0.011	38.275	0.002	0.002	0.000	0.000	0.000	0.000
329	A	339	GLY	0	0.030	0.026	36.497	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	340	LYS	1	0.791	0.909	29.329	0.287	0.287	0.000	0.000	0.000	0.000
331	A	341	GLN	0	0.010	0.001	30.851	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	342	ILE	0	0.014	0.005	25.276	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	343	VAL	0	0.005	0.004	22.546	0.010	0.010	0.000	0.000	0.000	0.000
334	A	344	CYS	0	-0.012	-0.002	21.589	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	345	ILE	0	-0.031	-0.028	15.916	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	346	SER	0	-0.010	-0.019	14.661	-0.062	-0.062	0.000	0.000	0.000	0.000
337	A	347	GLU	-1	-0.797	-0.882	17.473	-0.506	-0.506	0.000	0.000	0.000	0.000
338	A	348	ASP	-1	-0.823	-0.868	13.206	-0.617	-0.617	0.000	0.000	0.000	0.000
339	A	349	SER	0	-0.013	-0.010	15.412	-0.059	-0.059	0.000	0.000	0.000	0.000
340	A	350	SER	0	-0.067	-0.049	13.970	0.089	0.089	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.033	0.037	12.182	-0.069	-0.069	0.000	0.000	0.000	0.000

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