FMO DATABASE

FMODB ID: 52GNZ

Calculation Name: 1T06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T06

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BA8

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3004342.266971
FMO2-HF: Nuclear repulsion	2909920.552014
FMO2-HF: Total energy	-94421.714957
FMO2-MP2: Total energy	-94692.184451

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.
-21.872	-9.291	7.357	-7.159	-12.774	-0.019

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 : -0.041 / q_NPA : -0.011

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	PHE	0	0.104	0.032	3.808	-0.614	1.966	-0.027	-1.360	-1.192	0.006
4	A	4	LYS	1	0.948	0.979	6.557	2.098	2.098	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.028	-0.030	2.497	-2.854	-0.570	2.968	-1.961	-3.292	-0.017
6	A	6	VAL	0	0.044	0.034	3.089	0.663	1.506	0.072	-0.163	-0.751	-0.001
7	A	7	MET	0	-0.008	-0.004	5.461	0.419	0.419	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.037	-0.008	5.690	-0.217	-0.217	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.925	-0.980	2.724	0.524	3.659	0.785	-1.780	-2.140	-0.023
10	A	10	LEU	0	-0.027	-0.020	6.878	0.077	0.077	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.977	-0.985	9.756	0.111	0.111	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.030	0.018	9.547	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.095	-0.047	9.149	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.033	0.007	12.475	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.923	0.945	15.534	-0.488	-0.488	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.781	-0.900	18.989	0.100	0.100	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.930	0.962	22.338	-0.280	-0.280	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.001	-0.011	19.254	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.944	0.983	20.304	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.884	0.943	21.918	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.039	-0.003	24.218	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.001	-0.047	18.006	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.022	0.017	23.884	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.057	-0.004	25.951	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.099	-0.078	25.066	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.041	0.024	27.592	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.030	0.007	22.365	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.925	0.945	23.538	0.075	0.075	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.852	-0.905	21.580	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.007	-0.004	18.418	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.007	-0.018	18.139	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.027	0.001	12.525	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.035	-0.024	17.038	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.004	0.006	12.291	0.034	0.034	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.026	0.016	15.634	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.097	0.033	15.053	0.118	0.118	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.016	-0.008	14.349	0.094	0.094	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.040	-0.024	12.677	0.103	0.103	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.065	0.040	9.752	0.260	0.260	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.953	0.985	9.110	-0.704	-0.704	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.060	-0.034	8.438	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.083	0.038	3.809	-0.080	0.472	0.065	-0.115	-0.501	0.000
43	A	43	ALA	0	0.032	0.013	4.617	-0.114	-0.037	-0.001	-0.008	-0.067	0.000
44	A	44	LYS	1	0.878	0.944	6.829	-1.589	-1.589	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.880	0.938	2.533	-15.666	-14.061	2.434	-1.204	-2.833	0.017
46	A	46	ILE	0	0.004	0.020	2.493	-1.989	-0.669	1.063	-0.552	-1.831	-0.001
47	A	47	LYS	1	0.927	0.974	4.751	0.850	0.957	-0.001	-0.009	-0.097	0.000
48	A	48	LEU	0	-0.010	-0.013	7.505	-0.296	-0.296	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.004	-0.002	6.823	0.143	0.143	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.091	0.028	9.651	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.876	-0.938	11.321	-0.927	-0.927	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.020	-0.003	4.671	-0.121	-0.043	-0.001	-0.007	-0.070	0.000
53	A	53	ALA	0	-0.001	-0.006	9.116	0.179	0.179	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.780	-0.876	11.075	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.915	-0.959	10.481	-1.601	-1.601	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.048	-0.034	7.226	0.130	0.130	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.053	-0.040	11.602	0.138	0.138	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.001	-0.002	14.924	0.068	0.068	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.063	-0.043	12.998	0.063	0.063	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.020	0.019	16.158	0.034	0.034	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.025	-0.008	15.054	0.097	0.097	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.068	0.017	15.806	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.722	-0.859	13.945	0.249	0.249	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.022	0.010	11.412	0.091	0.091	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.024	0.006	11.974	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.042	-0.059	13.969	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.047	-0.039	5.729	0.143	0.143	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.020	0.016	10.408	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.037	0.010	11.582	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.109	-0.058	10.697	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.052	-0.022	6.897	0.031	0.031	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.037	0.033	10.155	-0.190	-0.190	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.851	-0.944	13.028	-0.247	-0.247	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.034	0.012	15.096	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.832	0.912	16.058	0.215	0.215	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.032	-0.010	17.582	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.068	0.007	18.031	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.012	-0.015	20.797	0.041	0.041	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.821	-0.933	24.107	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.011	0.010	25.817	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.782	-0.888	20.593	-0.319	-0.319	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.000	-0.019	20.690	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.852	-0.939	23.332	-0.109	-0.109	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.853	0.932	18.866	0.354	0.354	0.000	0.000	0.000	0.000
85	A	85	TRP	0	-0.054	-0.034	14.552	0.039	0.039	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.060	-0.007	21.462	0.019	0.019	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.892	-0.938	24.500	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.042	-0.011	22.282	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.063	-0.043	22.469	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.010	0.002	21.455	0.022	0.022	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.018	0.000	21.950	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.062	0.012	25.036	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.091	-0.005	21.779	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.004	0.012	18.869	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.087	0.033	21.737	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.815	-0.883	24.416	0.035	0.035	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.029	-0.035	21.093	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.034	0.002	16.642	0.032	0.032	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.023	0.005	19.205	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.044	0.033	20.971	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.052	-0.019	18.806	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.039	0.051	16.574	0.029	0.029	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.012	0.032	19.357	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.072	-0.071	22.271	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.994	-1.018	18.259	0.106	0.106	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.003	0.018	21.609	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.066	-0.056	23.108	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.061	0.029	25.601	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.041	-0.010	26.278	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.037	0.002	27.605	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.864	-0.902	31.223	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.015	-0.003	26.970	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.021	-0.016	29.396	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.709	-0.830	30.545	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.830	0.926	30.812	0.101	0.101	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.035	-0.038	24.744	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.038	-0.010	32.409	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.002	-0.001	34.849	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.062	-0.029	34.028	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.010	36.170	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.891	-0.946	31.690	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.823	-0.907	32.587	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.030	-0.002	27.970	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.982	1.005	29.143	0.094	0.094	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.040	0.000	30.219	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.073	-0.064	29.041	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.012	0.015	26.380	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.038	0.022	27.784	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	TRP	0	0.052	0.007	30.238	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.030	-0.032	26.830	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.074	-0.019	26.419	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.016	-0.053	27.438	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.071	0.002	28.923	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.011	-0.020	24.330	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.004	-0.002	26.674	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.014	0.004	28.277	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.010	-0.002	27.771	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.063	-0.042	23.392	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.911	0.967	26.232	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.976	0.985	29.681	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.722	-0.874	32.994	0.057	0.057	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.027	-0.031	36.053	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.054	-0.008	32.601	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.042	-0.022	30.996	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.016	0.019	36.549	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.859	-0.945	40.055	0.028	0.028	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.015	-0.005	42.105	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.859	0.925	35.614	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.008	-0.006	36.117	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.021	-0.001	39.768	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.905	-0.947	43.194	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.078	-0.033	35.157	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.048	-0.023	40.000	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.801	-0.911	42.012	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	MET	0	0.027	0.023	39.629	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.032	-0.024	38.807	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.881	0.948	41.679	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.911	-0.944	44.986	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.072	-0.051	42.455	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.010	0.006	38.861	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.057	-0.055	41.418	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.051	-0.021	43.836	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.036	-0.012	38.711	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.032	0.012	36.265	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.762	-0.891	35.791	0.026	0.026	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.919	0.939	29.995	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.040	0.010	32.727	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.856	0.950	34.526	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.026	-0.017	31.611	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.027	0.009	31.086	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.016	0.023	32.331	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.009	-0.001	35.707	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.022	-0.017	29.023	0.011	0.011	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.052	0.018	33.347	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.012	0.009	34.670	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.003	-0.012	34.631	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.034	-0.041	31.144	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.005	0.029	34.070	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.025	0.011	36.981	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.056	-0.008	34.085	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.072	-0.061	32.255	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.016	0.000	34.403	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.040	0.002	37.104	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.026	0.009	39.540	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.022	0.020	41.040	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.069	-0.042	40.784	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.863	-0.947	42.539	0.051	0.051	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.924	0.977	44.977	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.003	0.010	40.827	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.040	-0.018	42.925	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.955	-0.980	44.466	0.031	0.031	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.061	0.013	43.744	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.036	-0.012	42.201	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.897	0.951	43.905	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.938	-0.982	47.270	0.026	0.026	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.058	-0.005	42.426	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.003	0.010	45.780	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.064	-0.045	42.493	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.030	0.023	39.041	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.884	-0.925	39.950	0.041	0.041	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.018	-0.005	34.211	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.930	0.946	37.288	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.842	0.914	32.022	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.833	-0.914	33.934	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.054	-0.020	34.722	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.869	0.927	30.705	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.973	0.988	36.772	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.005	-0.007	36.978	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.071	-0.039	34.591	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.032	0.019	37.018	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.008	0.001	34.621	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.092	0.048	38.605	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.065	0.032	38.807	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.062	0.030	39.849	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.929	-0.968	40.503	0.090	0.090	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.065	-0.038	36.090	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.033	0.012	37.490	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.017	0.015	39.057	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.930	0.965	37.356	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.840	-0.901	33.127	0.152	0.152	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.015	-0.007	36.725	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.870	-0.924	39.839	0.098	0.098	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.740	0.860	30.225	-0.160	-0.160	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.004	0.005	36.472	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.764	0.867	29.017	-0.162	-0.162	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.088	0.054	35.221	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.003	-0.001	36.284	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.088	-0.037	27.862	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.813	0.924	29.588	-0.079	-0.079	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.888	0.948	25.198	-0.145	-0.145	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.968	0.989	19.963	-0.142	-0.142	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.017	0.020	20.087	0.027	0.027	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.020	-0.014	18.979	0.022	0.022	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.962	0.988	15.693	-0.120	-0.120	0.000	0.000	0.000	0.000
235	A	235	CYS	0	0.007	0.043	12.943	0.054	0.054	0.000	0.000	0.000	0.000

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