FMO DATABASE

FMODB ID: G6M11

Calculation Name: 1I60-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I60

Chain ID: A

ChEMBL ID:

UniProt ID: P42419

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4132823.897086
FMO2-HF: Nuclear repulsion	4021503.159744
FMO2-HF: Total energy	-111320.737342
FMO2-MP2: Total energy	-111645.496285

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:MET)

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

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.
-26.952	-12.741	21.839	-10.975	-25.073	-0.085

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / 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	3	LEU	0	0.025	0.004	2.785	-4.084	-1.053	0.389	-1.684	-1.736	-0.007
4	A	4	CYS	0	-0.044	-0.018	5.294	0.069	0.137	-0.001	-0.003	-0.063	0.000
5	A	5	PHE	0	0.047	0.015	7.942	0.181	0.181	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.011	-0.007	11.288	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.751	-0.919	13.625	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.000	0.019	17.016	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.013	0.009	14.561	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.070	-0.047	17.585	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.041	-0.005	20.271	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.932	-0.974	22.442	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.056	-0.024	22.278	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.017	-0.049	21.046	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.019	-0.001	23.126	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.120	0.068	19.394	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.846	0.913	20.967	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.005	0.002	22.439	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.717	-0.838	17.739	0.060	0.060	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.013	0.004	17.182	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.974	-0.975	18.082	0.072	0.072	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.007	-0.015	18.792	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.026	-0.012	13.595	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.792	-0.890	14.100	0.113	0.113	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.794	0.883	16.127	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.079	-0.063	14.579	0.027	0.027	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.028	-0.011	12.452	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.044	-0.023	9.416	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.778	-0.869	6.839	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.035	-0.033	6.802	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.035	0.016	10.284	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.804	-0.860	11.533	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.003	-0.003	14.034	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.886	0.914	17.776	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.018	-0.006	20.271	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.016	0.003	21.689	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.782	-0.864	23.554	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.781	0.893	21.038	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.031	0.020	22.634	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.003	-0.008	24.398	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.898	-0.938	26.927	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.014	-0.005	24.582	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.034	-0.025	27.045	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.766	0.897	29.381	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.943	-0.969	30.697	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.000	0.022	28.047	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.025	-0.034	30.000	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.050	-0.005	25.147	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.896	-0.951	25.957	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.836	-0.881	27.087	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.066	-0.022	20.781	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.018	0.000	22.334	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.898	-0.955	22.591	0.049	0.049	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.032	0.000	18.628	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.039	-0.004	16.694	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.053	-0.014	18.588	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.077	-0.048	20.972	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.805	0.917	18.416	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.052	-0.030	10.238	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.010	0.007	12.358	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.779	0.893	12.474	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.037	0.027	13.036	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.022	-0.011	8.408	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.014	-0.041	12.269	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.003	0.011	14.670	0.031	0.031	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.025	-0.053	15.853	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.032	-0.004	18.350	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.023	0.069	20.570	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.031	-0.051	22.885	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.029	-0.014	24.649	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.095	0.029	21.907	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	0.008	25.885	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.001	-0.028	27.964	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.876	0.964	29.857	0.064	0.064	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.867	-0.937	33.171	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.903	-0.958	35.809	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.835	0.906	37.126	0.037	0.037	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.001	-0.012	34.161	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.020	-0.016	31.744	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.039	0.013	32.408	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.887	-0.918	32.544	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.009	0.016	27.158	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.019	0.009	28.597	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.075	-0.050	30.035	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.923	-0.967	26.476	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.057	0.015	21.793	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.917	0.959	25.986	0.062	0.062	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.005	0.013	28.256	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.007	-0.016	22.928	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.013	0.030	21.734	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.755	-0.848	24.499	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.025	0.003	22.793	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.033	-0.023	20.274	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.824	0.903	21.113	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.072	-0.039	23.419	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.035	-0.022	20.466	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.012	0.014	18.837	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.074	-0.026	16.079	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.907	0.969	9.497	0.589	0.589	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.021	-0.028	9.260	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.051	0.027	15.235	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.012	0.016	14.531	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.011	0.015	17.198	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.057	0.025	19.029	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.013	-0.001	20.411	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.056	-0.023	23.607	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.031	0.028	25.630	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.026	-0.024	28.114	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.879	-0.937	31.636	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.097	-0.041	34.322	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.957	0.970	33.601	0.039	0.039	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.027	0.022	32.065	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.002	0.001	32.323	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	LYS	1	1.073	1.011	25.703	0.117	0.117	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.821	-0.905	29.303	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.960	-0.974	31.487	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.013	0.006	26.621	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.827	0.911	26.125	0.126	0.126	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.877	0.932	27.488	0.085	0.085	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.038	0.043	29.821	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.015	-0.016	24.279	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.001	-0.003	24.886	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.924	-0.947	26.215	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.010	-0.013	26.446	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.007	0.000	20.833	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.021	-0.020	24.144	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.859	-0.917	26.209	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.040	-0.032	23.598	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.016	-0.040	22.642	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.838	-0.908	24.070	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.094	-0.045	26.875	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.032	0.005	22.040	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.860	-0.931	23.514	-0.150	-0.150	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.110	-0.052	24.590	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.110	-0.077	23.320	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.034	0.000	20.964	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.045	-0.012	18.358	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.780	0.885	14.554	0.335	0.335	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.004	-0.006	16.979	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.007	-0.007	13.065	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.013	-0.008	15.122	0.039	0.039	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.849	-0.941	14.773	-0.141	-0.141	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.056	-0.028	13.850	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.074	0.016	17.239	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.007	0.017	18.973	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.065	0.018	20.348	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.014	-0.017	23.938	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.054	-0.026	27.158	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.014	0.026	23.629	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.033	-0.027	25.755	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.012	-0.025	20.786	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.030	0.013	21.283	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.007	0.013	19.331	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.051	0.019	12.463	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.836	-0.904	17.035	-0.256	-0.256	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.061	-0.028	19.494	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.051	0.014	17.562	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.058	0.042	14.999	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.876	-0.912	18.063	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.027	-0.005	21.390	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.048	0.023	16.090	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.067	-0.059	17.701	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.103	-0.057	20.697	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.040	-0.013	21.720	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.097	-0.034	21.441	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.844	0.907	20.827	0.152	0.152	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.841	-0.922	17.679	-0.323	-0.323	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.002	0.034	16.880	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.030	0.023	17.851	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.033	0.011	13.988	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.064	-0.026	12.355	0.055	0.055	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.008	0.010	10.888	-0.113	-0.113	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.040	-0.019	7.882	0.036	0.036	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.769	-0.878	9.508	0.049	0.049	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.048	-0.007	9.706	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.070	0.036	11.636	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.019	0.004	15.027	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.073	-0.048	13.222	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.004	-0.012	15.251	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.022	0.016	16.993	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.072	-0.031	19.664	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.025	-0.010	20.191	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.027	-0.001	16.477	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.006	0.003	17.887	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.069	0.028	11.835	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.829	-0.913	14.841	-0.269	-0.269	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.051	-0.044	17.062	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.029	-0.003	9.224	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.856	0.907	12.658	0.191	0.191	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.112	-0.054	13.791	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.036	-0.003	12.958	0.031	0.031	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.810	-0.901	13.560	-0.571	-0.571	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.102	0.041	9.644	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.806	0.896	7.925	1.061	1.061	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.875	0.935	11.299	0.420	0.420	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.023	0.005	7.315	0.118	0.118	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.053	-0.020	8.269	-0.197	-0.197	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.024	0.007	7.474	-0.185	-0.185	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.024	-0.014	4.115	-0.427	-0.039	0.013	-0.089	-0.311	0.001
200	A	200	HIS	1	0.787	0.876	6.827	0.381	0.381	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.008	-0.013	6.878	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.795	-0.913	9.168	0.117	0.117	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.705	-0.868	12.576	0.192	0.192	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.028	-0.022	15.259	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.822	-0.877	18.878	0.055	0.055	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.927	-0.979	22.144	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.092	-0.019	23.429	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.008	-0.012	24.187	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.061	0.030	22.036	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.059	-0.030	24.589	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.099	-0.071	26.702	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.044	0.008	20.816	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.047	-0.042	23.785	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.808	-0.913	19.649	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.945	-0.941	20.946	0.030	0.030	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.813	-0.927	22.365	0.030	0.030	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.741	0.860	14.637	-0.046	-0.046	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.028	-0.025	17.701	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	TRP	0	-0.003	-0.013	14.882	0.032	0.032	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.013	0.005	10.643	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.015	-0.011	12.798	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.116	-0.064	14.585	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.000	-0.002	17.017	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.026	-0.006	18.350	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.048	0.008	13.082	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.861	-0.926	14.364	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.003	-0.031	9.671	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.850	-0.890	9.300	0.064	0.064	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.017	-0.005	10.349	-0.106	-0.106	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.001	0.020	8.487	-0.104	-0.104	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.002	0.002	4.206	-0.381	-0.245	-0.001	-0.013	-0.123	0.000
232	A	232	SER	0	-0.009	-0.006	6.144	-0.381	-0.381	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.011	-0.003	8.862	-0.096	-0.096	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.003	-0.002	4.166	-0.218	-0.087	-0.001	-0.011	-0.120	0.000
235	A	235	LYS	1	0.843	0.916	5.937	0.653	0.653	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.995	-0.995	6.560	-0.355	-0.355	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.031	0.002	8.733	0.052	0.052	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.030	-0.014	8.460	0.077	0.077	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.062	-0.019	2.588	-1.539	-0.543	0.548	-0.421	-1.122	-0.005
240	A	240	SER	0	0.002	-0.031	2.303	-0.729	-0.425	2.565	-1.290	-1.579	0.001
241	A	241	ASP	-1	-0.937	-0.970	2.508	-5.992	-3.567	2.301	-1.097	-3.629	-0.027
242	A	242	VAL	0	-0.045	-0.021	2.684	-4.257	-1.340	1.846	-2.126	-2.637	-0.020
243	A	243	VAL	0	0.049	0.029	2.486	0.431	0.354	4.081	-0.411	-3.593	-0.001
244	A	244	SER	0	-0.078	-0.062	4.361	-0.922	-0.957	0.015	0.072	-0.052	0.001
245	A	245	VAL	0	-0.007	0.012	7.791	0.111	0.111	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.825	-0.917	10.397	-0.092	-0.092	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.026	-0.012	13.776	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.009	-0.001	16.872	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.773	0.883	20.403	-0.087	-0.087	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.083	0.030	22.268	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.958	-0.972	24.139	0.086	0.086	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.072	0.005	18.429	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.003	0.015	20.986	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.856	0.942	24.562	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.053	-0.005	21.358	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.026	-0.039	24.455	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.074	0.032	21.586	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.792	-0.855	19.910	0.111	0.111	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.812	-0.877	19.274	0.104	0.104	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.020	0.027	18.978	0.020	0.020	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.025	0.015	14.776	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.024	-0.012	14.439	0.019	0.019	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.057	-0.034	15.152	0.029	0.029	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.032	0.036	12.997	0.046	0.046	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.869	0.955	9.948	-0.096	-0.096	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.816	0.876	10.593	-0.187	-0.187	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.008	-0.012	12.328	0.064	0.064	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.058	0.027	6.749	0.093	0.093	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.018	-0.019	7.187	0.337	0.337	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.874	-0.890	8.414	0.428	0.428	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.006	0.010	8.736	-0.082	-0.082	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.081	0.028	2.891	-0.142	-0.827	2.824	-0.503	-1.636	0.003
273	A	273	SER	0	-0.044	-0.048	5.842	-0.190	-0.190	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.803	0.912	6.800	-0.687	-0.687	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.066	-0.050	5.937	-0.272	-0.272	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.017	-0.011	2.874	-4.648	-2.207	3.020	-1.189	-4.271	-0.013
277	A	277	SER	0	-0.003	0.005	4.367	0.165	0.461	-0.001	-0.069	-0.226	0.000
278	A	278	MET	0	-0.008	0.009	2.149	-5.082	-3.207	4.241	-2.141	-3.975	-0.018

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