FMO DATABASE

FMODB ID: R56N8

Calculation Name: 2IXN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXN

Chain ID: A

ChEMBL ID:

UniProt ID: Q12461

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4746898.678484
FMO2-HF: Nuclear repulsion	4624667.789799
FMO2-HF: Total energy	-122230.888685
FMO2-MP2: Total energy	-122586.797217

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-6.312	0.068000000000001	0.424	-3.428	-3.375	-0.014

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.003

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	5	LYS	1	0.993	1.022	3.860	-1.619	1.995	-0.028	-2.128	-1.457	-0.001
4	A	6	ARG	1	0.884	0.953	6.420	-0.125	-0.125	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.101	-0.053	9.844	0.131	0.131	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.051	0.030	11.954	0.003	0.003	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.014	-0.036	15.783	0.047	0.047	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.005	0.027	19.377	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.914	-0.975	22.349	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.825	-0.921	17.257	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.076	-0.027	19.368	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.896	0.950	21.298	0.081	0.081	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.028	-0.009	18.005	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.003	-0.003	16.530	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.856	-0.913	20.048	-0.159	-0.159	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.875	-0.935	23.122	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.089	-0.036	18.160	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.066	0.004	18.620	0.001	0.001	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.013	-0.001	14.864	0.005	0.005	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.869	0.953	17.923	0.197	0.197	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.023	0.014	20.491	0.007	0.007	0.000	0.000	0.000	0.000
22	A	24	HIS	0	0.022	0.011	18.601	0.026	0.026	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.021	0.004	17.725	0.019	0.019	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.049	-0.063	20.137	0.029	0.029	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.800	0.892	23.599	0.242	0.242	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.036	0.019	20.855	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.036	0.009	21.511	0.019	0.019	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.020	-0.014	24.720	0.022	0.022	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.850	-0.886	26.174	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.046	0.003	23.773	0.013	0.013	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.025	0.001	27.693	0.013	0.013	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.843	-0.922	30.370	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.068	-0.021	30.087	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.003	-0.006	31.775	0.007	0.007	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.794	0.889	33.782	0.124	0.124	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.000	0.000	36.513	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	HIS	0	-0.047	0.000	36.190	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.746	-0.831	37.522	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.009	-0.028	35.546	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.002	-0.001	35.157	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.013	0.006	37.409	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.007	-0.011	33.594	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.856	0.928	31.999	0.159	0.159	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.916	-0.972	34.681	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.059	0.043	34.668	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.076	-0.042	31.582	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.054	-0.046	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.783	-0.908	27.174	-0.165	-0.165	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.003	-0.003	22.758	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.051	-0.021	24.097	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.076	-0.044	26.173	0.008	0.008	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.091	0.057	23.116	0.008	0.008	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.021	-0.003	19.124	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	MET	0	-0.046	-0.021	22.963	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.099	-0.056	25.591	0.011	0.011	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.059	0.050	17.699	0.005	0.005	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.037	-0.032	21.695	0.014	0.014	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.005	-0.006	23.689	0.013	0.013	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.000	0.011	22.214	0.022	0.022	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.006	0.001	18.846	0.018	0.018	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.884	0.926	22.953	0.116	0.116	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.899	-0.956	26.355	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.068	-0.038	21.129	0.015	0.015	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.023	-0.002	25.116	0.015	0.015	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.091	-0.054	26.813	0.010	0.010	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.822	0.916	25.015	0.017	0.017	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.006	-0.006	24.350	0.013	0.013	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.038	-0.002	28.931	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.027	0.003	31.952	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.060	-0.028	33.358	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.933	0.959	33.524	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.803	-0.894	35.438	0.014	0.014	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.030	-0.011	36.926	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.914	-0.956	40.636	0.015	0.015	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.052	-0.024	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.002	0.006	39.728	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.888	0.926	31.732	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.061	0.028	32.955	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.052	0.036	29.785	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.748	0.891	29.879	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.020	-0.022	27.338	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.737	-0.855	26.327	0.032	0.032	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.027	-0.005	21.366	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.832	0.894	21.851	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.876	-0.926	21.473	0.080	0.080	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.021	-0.022	21.560	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.046	-0.045	14.932	0.012	0.012	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.737	-0.871	17.755	0.151	0.151	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.912	-0.915	17.954	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.037	0.016	15.891	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.030	0.002	13.801	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.875	0.957	13.127	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.082	-0.050	15.275	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.003	-0.001	12.276	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.892	0.916	5.084	0.500	0.500	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.876	0.936	12.734	0.060	0.060	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.016	-0.020	16.358	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.048	0.041	12.687	0.009	0.009	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.937	0.978	13.981	0.253	0.253	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.124	-0.066	16.709	0.024	0.024	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.784	-0.897	19.660	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.042	-0.030	17.113	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.011	0.004	17.294	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.043	-0.020	18.465	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.057	-0.021	13.199	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.004	-0.016	11.280	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.854	-0.943	9.579	-0.451	-0.451	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.901	-0.953	6.569	-0.983	-0.983	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.023	0.027	6.237	-0.499	-0.499	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.004	-0.005	8.694	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.886	-0.916	2.927	-3.709	-1.546	0.358	-1.026	-1.495	-0.011
112	A	114	GLN	0	0.017	0.009	3.054	0.112	0.715	0.094	-0.274	-0.423	-0.002
113	A	115	LEU	0	-0.014	0.003	6.422	0.357	0.357	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.044	-0.031	7.803	0.194	0.194	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.059	0.046	6.731	0.300	0.300	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.001	-0.025	8.833	0.188	0.188	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.042	-0.005	11.831	0.131	0.131	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.777	-0.884	10.690	-0.157	-0.157	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.872	-0.890	12.919	0.037	0.037	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.057	-0.050	14.793	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	TRP	0	0.008	-0.029	17.164	0.027	0.027	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.046	0.024	18.998	0.017	0.017	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.054	-0.025	17.543	0.023	0.023	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.871	0.932	17.815	-0.176	-0.176	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.942	0.960	19.121	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.848	0.912	19.180	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.049	0.003	23.341	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.802	-0.888	22.778	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.072	0.029	22.041	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.065	0.015	22.864	0.012	0.012	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.055	0.021	23.341	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.047	0.026	19.755	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.034	0.020	18.085	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.753	-0.875	18.972	-0.194	-0.194	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.034	-0.016	18.070	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.044	0.006	13.598	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.064	0.043	15.743	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	140	MET	0	0.011	0.003	17.573	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.064	-0.023	14.010	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.056	0.023	13.279	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.075	-0.031	14.866	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.032	-0.036	14.891	0.057	0.057	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.084	0.036	13.190	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.009	-0.012	13.977	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.067	-0.019	16.046	0.024	0.024	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.059	-0.019	14.431	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.068	-0.076	8.874	-0.078	-0.078	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.029	-0.008	15.267	0.031	0.031	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.031	-0.009	16.818	0.046	0.046	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.008	-0.007	19.487	0.038	0.038	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.046	0.022	22.089	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.041	0.012	24.005	0.018	0.018	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.014	0.014	25.966	0.011	0.011	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.044	-0.040	28.843	0.017	0.017	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.776	-0.838	25.247	-0.237	-0.237	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.002	-0.043	26.915	0.010	0.010	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.018	0.021	27.859	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.025	0.006	29.177	0.010	0.010	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.038	0.031	22.141	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.013	0.003	26.103	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.034	-0.029	28.323	0.007	0.007	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.895	0.964	29.119	0.153	0.153	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.030	0.011	22.593	0.005	0.005	0.000	0.000	0.000	0.000
164	A	166	PHE	0	0.011	-0.005	23.877	0.008	0.008	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.010	0.003	25.978	0.010	0.010	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.811	-0.884	27.061	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.058	0.004	20.568	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.025	0.016	25.280	0.011	0.011	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.848	0.901	27.814	0.114	0.114	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.035	-0.012	24.422	0.012	0.012	0.000	0.000	0.000	0.000
171	A	173	MET	0	0.006	0.037	21.578	0.018	0.018	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.869	0.909	26.753	0.090	0.090	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.039	-0.007	29.217	0.010	0.010	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.011	-0.002	23.523	0.011	0.011	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.745	-0.859	27.885	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.059	-0.036	29.604	0.009	0.009	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.840	0.940	29.339	0.032	0.032	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.003	-0.036	26.645	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	TRP	0	-0.061	-0.013	30.144	0.012	0.012	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.006	0.007	24.908	0.005	0.005	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.858	-0.929	27.955	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.026	0.010	27.462	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.018	0.006	24.244	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.009	-0.014	26.093	0.006	0.006	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.059	-0.020	24.800	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	HIS	0	-0.069	-0.046	26.788	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.001	0.000	29.642	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.036	0.017	32.946	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	TRP	0	-0.032	-0.017	34.982	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.026	0.018	32.190	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.046	-0.032	31.631	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.790	-0.870	31.607	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.883	-0.923	31.490	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.081	-0.061	27.662	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.103	-0.075	26.073	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.005	-0.023	27.010	0.008	0.008	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.013	-0.026	23.695	0.006	0.006	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.017	0.013	27.690	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	PHE	0	0.015	0.019	30.661	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.007	-0.009	28.755	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.090	0.029	25.625	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.001	-0.002	31.737	0.005	0.005	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.042	-0.024	34.711	0.006	0.006	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.027	-0.015	33.077	0.003	0.003	0.000	0.000	0.000	0.000
205	A	207	GLN	0	0.011	0.013	34.990	0.007	0.007	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.043	-0.020	37.341	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.071	-0.043	38.548	0.005	0.005	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.001	-0.014	41.233	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	HIS	0	-0.005	0.036	43.695	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	LYN	0	0.031	0.004	45.772	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.031	-0.029	48.404	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.004	0.025	44.061	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.840	0.914	46.345	0.058	0.058	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.062	0.049	43.032	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ILE	0	0.040	0.006	44.528	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.019	-0.015	45.892	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.047	-0.012	41.427	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.008	-0.008	44.603	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.041	-0.007	47.513	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.047	-0.007	47.552	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.855	-0.911	47.832	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.062	-0.035	47.184	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.009	-0.003	42.583	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.957	-0.986	43.724	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.034	0.008	45.086	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.005	-0.041	42.641	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.016	0.033	40.509	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	230	HIS	0	0.015	0.003	38.197	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.757	0.854	38.397	0.065	0.065	0.000	0.000	0.000	0.000
230	A	232	TYR	0	0.039	-0.011	38.017	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.053	0.037	31.388	0.005	0.005	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.041	-0.013	35.298	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	PHE	0	0.017	-0.014	36.967	0.005	0.005	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.033	0.040	36.809	0.005	0.005	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.068	-0.026	33.041	0.003	0.003	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.072	0.042	36.062	0.005	0.005	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.014	0.001	39.478	0.005	0.005	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.035	-0.037	33.630	0.004	0.004	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.003	0.003	35.736	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	ASN	0	0.014	-0.017	38.945	0.005	0.005	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.851	0.944	39.702	0.044	0.044	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.058	0.021	37.401	0.003	0.003	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.857	0.957	40.876	0.040	0.040	0.000	0.000	0.000	0.000
244	A	246	SER	0	0.059	0.034	43.416	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.084	-0.053	46.362	0.003	0.003	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.004	0.030	46.297	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.025	-0.016	46.734	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.030	0.013	40.745	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.850	0.924	42.773	0.034	0.034	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.060	-0.040	43.019	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	HIS	0	-0.061	-0.021	36.441	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	SER	0	0.026	-0.029	36.821	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.035	0.012	39.469	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.022	0.009	35.951	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.022	0.012	36.327	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.849	-0.952	39.484	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.790	-0.858	41.812	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.052	-0.023	38.030	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.066	-0.040	41.501	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.019	0.007	44.154	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.051	-0.011	42.260	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.956	0.960	45.419	0.050	0.050	0.000	0.000	0.000	0.000
263	A	265	THR	0	0.003	-0.008	44.992	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	TRP	0	0.123	0.058	39.659	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.027	0.014	40.282	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.779	0.877	40.173	0.075	0.075	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.010	0.017	37.864	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.026	0.010	35.898	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.785	-0.883	34.964	-0.091	-0.091	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.029	-0.013	35.357	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	273	MET	0	0.024	0.013	32.223	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.053	0.034	30.139	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.889	0.958	30.399	0.083	0.083	0.000	0.000	0.000	0.000
274	A	276	MET	0	0.019	0.023	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.047	0.033	23.333	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.900	0.942	26.564	0.147	0.147	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.012	-0.010	26.549	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.890	-0.952	27.829	-0.069	-0.069	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.010	0.001	22.761	0.007	0.007	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.057	-0.029	20.879	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	283	SER	0	0.048	0.022	22.732	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.810	0.922	23.430	0.098	0.098	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.063	0.024	19.971	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.004	-0.010	20.333	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	287	ILE	0	0.016	0.015	19.818	0.005	0.005	0.000	0.000	0.000	0.000
286	A	288	MET	0	0.045	0.029	17.743	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.064	-0.036	15.806	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	290	HIS	0	-0.087	-0.048	14.316	0.047	0.047	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.005	0.010	13.700	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	292	TYR	0	-0.001	-0.025	7.928	0.151	0.151	0.000	0.000	0.000	0.000
291	A	293	PHE	0	-0.051	-0.020	9.294	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.042	0.008	6.585	-0.305	-0.305	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.883	-0.921	6.367	-1.073	-1.073	0.000	0.000	0.000	0.000
294	A	296	PHE	0	0.016	0.029	7.945	0.351	0.351	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.064	-0.025	10.412	0.263	0.263	0.000	0.000	0.000	0.000
296	A	298	PRO	0	0.051	0.038	10.521	-0.037	-0.037	0.000	0.000	0.000	0.000
297	A	299	CYS	0	-0.013	0.002	10.393	0.160	0.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)