FMO DATABASE

FMODB ID: 2NJQR

Calculation Name: 3DXI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DXI

Chain ID: A

ChEMBL ID:

UniProt ID: A6L3P9

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4616952.32106
FMO2-HF: Nuclear repulsion	4496586.199867
FMO2-HF: Total energy	-120366.121193
FMO2-MP2: Total energy	-120714.100595

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: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.
-11.603	-1.933	7.212	-5.187	-11.695	-0.038

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 : -0.002 / 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	3	ILE	0	0.014	0.004	2.952	-3.142	0.209	0.415	-1.394	-2.372	-0.005
4	A	4	LEU	0	-0.010	-0.001	4.762	0.264	0.330	-0.001	-0.008	-0.058	0.000
5	A	5	ASP	-1	-0.694	-0.803	8.412	-0.274	-0.274	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.021	-0.001	11.612	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.011	-0.040	14.399	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.022	0.010	16.922	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.770	0.876	15.302	0.130	0.130	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.723	-0.856	16.004	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	-0.002	18.720	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.018	-0.007	20.843	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.014	0.000	23.092	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.015	0.006	22.681	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.034	-0.026	26.774	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.021	0.017	28.566	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.010	-0.018	22.062	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.787	-0.863	26.410	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.043	0.024	22.975	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.011	0.004	27.632	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.036	-0.054	27.503	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.901	0.951	26.696	0.039	0.039	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.033	0.039	23.346	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.001	-0.006	22.510	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.751	-0.859	22.070	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.034	0.015	22.664	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.048	-0.062	15.304	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.010	-0.010	17.856	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.012	-0.003	17.999	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.058	0.026	17.828	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.038	-0.017	13.260	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.003	0.034	13.611	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.930	-0.963	14.610	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.032	-0.003	12.115	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.009	-0.008	7.634	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.025	-0.020	7.104	-0.204	-0.204	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.776	-0.869	5.428	-0.786	-0.786	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.047	-0.059	8.374	0.220	0.220	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.031	0.010	10.673	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.763	-0.869	13.670	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.012	-0.003	15.378	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.006	-0.017	18.734	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.011	0.001	20.274	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.804	0.925	22.714	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.005	-0.016	25.189	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.867	0.916	28.115	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.014	-0.020	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.007	0.001	32.101	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.857	0.922	34.109	0.018	0.018	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.870	-0.923	34.916	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.059	-0.048	32.741	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.025	-0.007	27.014	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.073	0.046	29.704	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.834	0.906	27.559	0.039	0.039	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.005	-0.021	22.935	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.033	0.019	24.105	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.016	0.004	26.621	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.014	-0.020	22.609	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.012	0.013	25.898	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.085	0.024	27.611	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.028	-0.005	28.455	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.011	0.005	24.869	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.035	0.017	22.207	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.945	0.976	24.151	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.047	-0.020	26.124	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.005	-0.016	21.044	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.798	0.863	18.191	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.035	-0.023	22.103	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.038	-0.006	21.849	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.017	0.003	16.665	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.058	-0.053	16.096	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.794	0.909	11.054	0.267	0.267	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.854	0.921	11.214	-0.406	-0.406	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.018	0.007	13.914	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.011	-0.005	14.248	0.032	0.032	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.029	-0.011	16.294	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.044	-0.005	15.674	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.038	0.016	19.352	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.011	-0.011	21.301	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.757	-0.854	22.552	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.977	0.992	24.419	0.030	0.030	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.074	-0.038	27.247	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.051	-0.035	25.885	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.015	-0.015	28.334	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.029	-0.012	28.849	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.845	-0.922	29.867	0.038	0.038	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.772	-0.855	29.632	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.008	0.007	25.617	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.007	-0.014	28.710	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.002	0.001	31.202	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.031	-0.017	26.535	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.001	-0.002	23.093	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.064	0.039	26.358	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.059	-0.031	29.045	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.027	-0.020	23.009	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.045	0.033	24.295	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.021	0.020	22.781	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.068	-0.037	22.816	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.034	-0.006	18.738	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.769	-0.841	15.748	0.110	0.110	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.026	-0.010	10.817	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.014	-0.005	16.011	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.794	0.856	9.512	0.160	0.160	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.003	-0.005	16.541	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.010	0.012	17.773	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.010	-0.016	18.066	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.825	-0.921	20.350	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.000	20.970	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.025	-0.011	22.519	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.041	-0.019	25.065	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.023	0.017	19.473	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.792	-0.881	23.361	0.048	0.048	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.828	0.892	26.085	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.029	0.007	21.472	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.001	0.008	21.991	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.025	-0.009	23.348	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.005	-0.002	23.836	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.036	0.008	20.039	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.953	0.973	21.940	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.011	0.012	23.997	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.019	0.009	20.967	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.804	0.894	16.693	-0.273	-0.273	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.098	-0.057	21.950	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.065	-0.027	24.421	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.002	0.005	22.313	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.040	-0.012	19.179	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.750	-0.838	12.775	0.403	0.403	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.041	-0.034	15.673	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.023	0.010	13.560	0.037	0.037	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.006	-0.020	14.191	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.010	-0.001	12.506	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.022	-0.001	14.967	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.021	-0.013	16.379	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.021	-0.017	18.841	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.050	0.033	12.615	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.004	-0.012	17.565	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.919	0.967	20.113	0.047	0.047	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.039	-0.032	14.744	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.006	0.004	21.606	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.898	-0.938	22.873	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.083	-0.025	24.312	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.013	-0.010	25.709	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.030	26.937	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.030	-0.020	18.853	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.036	0.004	18.721	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.009	0.001	21.123	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.847	0.905	23.455	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.014	0.021	16.722	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	LYS	1	1.000	1.009	19.376	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.048	-0.026	21.193	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.008	0.002	15.319	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.803	-0.865	17.315	0.267	0.267	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.848	0.908	17.553	-0.213	-0.213	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.058	-0.015	18.652	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.008	0.002	14.824	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.759	-0.860	12.368	0.369	0.369	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.020	-0.007	7.729	0.084	0.084	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.019	0.003	10.505	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.063	-0.019	9.959	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.009	-0.002	9.970	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.028	0.006	11.696	-0.048	-0.048	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.763	-0.883	13.753	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.058	-0.041	15.585	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.037	-0.020	18.615	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.001	0.009	16.973	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.016	-0.024	18.060	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.070	-0.001	14.246	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.014	-0.046	16.538	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.054	0.009	13.763	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.957	0.981	14.037	0.073	0.073	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.804	-0.874	16.205	-0.095	-0.095	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.002	0.010	10.209	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.853	0.926	10.604	0.303	0.303	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.061	-0.016	12.835	0.024	0.024	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.012	-0.008	14.488	0.022	0.022	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.013	0.015	7.755	0.030	0.030	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.834	0.897	11.845	0.178	0.178	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.830	-0.896	14.167	0.035	0.035	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.006	-0.002	12.862	0.020	0.020	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.824	0.889	7.030	-0.467	-0.467	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.807	0.910	14.353	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.095	-0.058	17.600	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.092	-0.068	14.548	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.008	-0.009	13.973	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.053	0.002	12.416	0.094	0.094	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.009	0.001	7.125	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.001	-0.005	7.752	-0.189	-0.189	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.023	-0.004	5.969	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.034	-0.009	6.538	0.078	0.078	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.805	0.877	7.667	0.137	0.137	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.045	0.020	10.279	0.047	0.047	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.078	-0.033	12.134	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.767	-0.898	15.372	-0.227	-0.227	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.038	-0.020	17.137	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.003	0.022	19.256	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.024	-0.012	17.493	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.028	0.022	15.519	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.039	0.034	12.457	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.042	0.023	9.000	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.032	0.022	9.572	-0.046	-0.046	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.007	-0.014	11.038	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.030	-0.004	6.139	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.001	0.002	5.885	-0.105	-0.105	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.030	-0.027	7.098	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.009	0.006	6.410	0.052	0.052	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.028	0.012	2.413	-0.968	-1.021	3.712	-0.488	-3.172	0.001
207	A	207	ASP	-1	-0.839	-0.902	4.453	-0.714	-0.612	-0.001	-0.009	-0.092	0.000
208	A	208	ASP	-1	-0.850	-0.945	6.869	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.034	0.010	5.746	0.150	0.150	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.063	-0.012	3.194	-0.079	0.382	0.072	-0.097	-0.436	0.000
211	A	211	ASP	-1	-0.754	-0.851	2.871	-1.406	0.628	0.480	-0.942	-1.572	-0.009
212	A	212	PHE	0	0.003	-0.013	2.640	-3.502	-1.043	1.915	-2.105	-2.269	-0.024
213	A	213	ILE	0	-0.006	-0.001	2.429	-0.580	0.144	0.563	-0.039	-1.246	-0.001
214	A	214	ASP	-1	-0.721	-0.810	4.435	-0.332	-0.325	-0.001	-0.007	0.001	0.000
215	A	215	ALA	0	-0.015	-0.017	8.069	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.048	-0.038	10.147	0.027	0.027	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.079	0.048	13.642	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.043	-0.030	15.607	0.031	0.031	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.040	0.026	15.369	0.014	0.014	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.090	0.014	16.362	0.015	0.015	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.045	0.011	17.530	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.803	0.903	19.157	0.106	0.106	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.015	-0.001	21.556	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.011	-0.005	20.590	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.006	0.027	18.876	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.068	-0.049	13.430	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.001	0.004	8.122	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.898	0.932	12.315	0.182	0.182	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.009	0.027	8.865	-0.052	-0.052	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.753	-0.888	10.143	-0.292	-0.292	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.014	0.014	12.238	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.008	-0.002	4.840	0.014	0.014	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.007	0.001	7.055	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.007	-0.016	8.786	0.020	0.020	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.018	-0.010	8.219	0.028	0.028	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.030	-0.001	3.326	-0.438	0.005	0.059	-0.096	-0.406	0.000
237	A	237	ASN	0	-0.054	-0.023	7.141	0.017	0.017	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.897	0.953	9.849	0.236	0.236	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.108	-0.056	9.589	0.062	0.062	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.031	-0.034	5.477	0.049	0.049	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.009	0.020	7.089	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.004	4.727	-0.070	0.006	-0.001	-0.002	-0.073	0.000
243	A	243	ASN	0	0.026	0.007	7.597	0.067	0.067	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.010	-0.005	9.617	-0.050	-0.050	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.772	-0.856	12.142	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.023	-0.017	13.361	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.036	-0.016	16.963	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.013	0.020	17.277	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.018	0.000	13.307	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.040	0.019	16.819	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.025	-0.009	20.121	0.017	0.017	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.000	0.017	16.500	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.021	-0.003	16.730	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.025	-0.008	19.974	0.011	0.011	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.076	-0.050	22.303	0.011	0.011	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.005	-0.018	20.480	0.008	0.008	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.024	-0.007	23.018	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.050	0.027	24.782	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.074	-0.038	24.618	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.040	0.019	21.948	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.887	-0.959	25.059	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.880	0.956	28.581	0.063	0.063	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.107	-0.076	26.608	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.070	-0.024	26.049	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.039	-0.002	20.094	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.044	0.017	21.629	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.081	-0.064	21.667	0.013	0.013	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.031	0.009	23.478	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.057	0.031	26.997	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.017	-0.002	28.969	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.018	0.029	23.939	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.001	0.012	24.197	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.002	0.001	25.264	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.043	0.017	24.328	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.023	22.296	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.048	-0.035	22.952	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.068	-0.037	24.890	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.023	0.005	22.132	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.043	0.038	24.607	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.009	-0.013	24.740	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.066	0.019	21.170	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.799	0.879	25.766	0.047	0.047	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.875	-0.929	28.512	-0.040	-0.040	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.024	0.008	28.969	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	MET	0	0.014	0.009	29.607	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.804	-0.875	31.540	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	287	TRP	0	-0.022	-0.030	32.672	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.001	0.005	33.230	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.051	-0.019	34.833	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.034	-0.027	37.449	0.004	0.004	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.858	0.941	40.029	0.032	0.032	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.000	0.011	41.648	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	TYR	0	0.021	0.018	37.019	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.061	0.027	38.115	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.108	0.027	32.527	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.026	0.005	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.049	-0.034	38.186	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.003	0.015	32.770	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.029	0.015	32.928	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.887	0.954	35.095	0.034	0.034	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.021	0.001	36.192	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.046	-0.022	31.001	0.002	0.002	0.000	0.000	0.000	0.000

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