FMO DATABASE

FMODB ID: QV1NY

Calculation Name: 1AKO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AKO

Chain ID: A

ChEMBL ID:

UniProt ID: P09030

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:

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3982974.193016
FMO2-HF: Nuclear repulsion	3873801.023139
FMO2-HF: Total energy	-109173.169878
FMO2-MP2: Total energy	-109490.478887

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.
-19.587	-15.449	22.308	-11.584	-14.864	-0.074

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 : -0.012 / 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	PHE	0	0.011	-0.005	2.629	-3.784	0.119	3.240	-2.284	-4.860	-0.002
4	A	4	VAL	0	0.020	-0.001	5.293	0.011	0.026	-0.001	-0.003	-0.011	0.000
5	A	5	SER	0	0.046	0.026	8.957	0.255	0.255	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.043	-0.033	11.691	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.018	0.018	15.072	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.010	0.015	18.245	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.028	0.014	19.864	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.019	0.006	22.944	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.028	0.009	18.765	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.943	0.969	22.006	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.079	-0.023	25.023	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.799	0.894	22.277	0.106	0.106	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.063	0.040	21.241	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.064	0.017	20.769	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.032	0.003	19.450	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.007	0.002	14.495	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.900	-0.955	15.936	-0.222	-0.222	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.031	0.021	16.864	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.031	-0.018	12.139	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.004	0.004	12.194	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.971	-0.975	12.591	-0.351	-0.351	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.763	0.855	14.195	0.443	0.443	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.058	-0.054	9.564	-0.231	-0.231	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.054	-0.010	8.628	-0.267	-0.267	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.013	0.022	6.180	-0.282	-0.282	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.772	-0.869	2.351	-6.397	-4.350	4.043	-2.895	-3.195	-0.029
29	A	29	VAL	0	0.002	-0.002	3.545	0.357	0.939	0.060	-0.102	-0.539	0.000
30	A	30	ILE	0	0.020	0.007	5.747	-0.456	-0.456	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.002	0.010	9.071	0.186	0.186	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.019	-0.010	11.302	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.028	-0.043	13.716	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.787	-0.859	17.985	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.019	0.006	18.815	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.818	0.909	21.467	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.028	-0.012	22.821	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.021	-0.008	24.914	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.716	-0.857	24.209	0.051	0.051	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.876	-0.947	25.359	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.133	-0.074	27.373	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.013	0.001	17.609	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.005	0.021	20.694	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.012	-0.005	19.293	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.908	-0.954	20.052	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.887	-0.957	21.031	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.030	-0.024	15.213	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.028	0.021	16.115	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.900	0.952	17.203	0.081	0.081	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.053	-0.024	15.123	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.025	-0.003	13.807	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.099	-0.060	8.281	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.031	-0.009	10.088	0.033	0.033	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.017	-0.030	12.422	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.022	0.022	14.262	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.010	-0.014	15.703	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.028	-0.039	18.358	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.032	0.012	21.324	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.009	0.032	23.960	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.960	0.957	27.281	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.032	-0.016	28.698	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.031	-0.006	27.788	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.062	-0.049	24.141	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.036	0.025	21.858	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.024	-0.011	16.618	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.004	-0.016	15.720	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.028	-0.011	8.842	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.000	0.001	10.852	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.004	-0.022	6.909	0.070	0.070	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.850	0.922	5.813	1.040	1.040	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.920	-0.944	4.181	-0.482	-0.392	-0.001	-0.009	-0.080	0.000
72	A	72	THR	0	-0.022	-0.008	6.945	0.180	0.180	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.033	-0.018	7.941	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.003	0.002	8.627	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.002	-0.005	10.794	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.008	-0.009	11.612	0.108	0.108	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.846	0.919	13.861	-0.280	-0.280	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.929	0.961	16.438	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.014	0.006	19.024	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.013	0.004	17.139	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.018	-0.029	19.827	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.006	-0.004	22.897	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.790	-0.875	22.537	0.141	0.141	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.869	-0.934	25.634	0.075	0.075	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.848	-0.950	26.270	0.082	0.082	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.817	-0.868	26.290	0.041	0.041	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.028	0.010	23.711	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.006	0.014	21.991	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.796	0.897	21.586	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.769	0.869	20.845	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.030	0.028	16.882	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.036	0.015	13.152	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.039	-0.003	12.784	0.044	0.044	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	-0.013	9.356	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.865	-0.905	8.541	0.733	0.733	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.024	-0.023	2.779	-0.918	-0.244	0.401	-0.180	-0.894	0.000
97	A	97	PRO	0	0.043	0.032	4.739	-0.117	0.039	-0.001	-0.026	-0.129	0.000
98	A	98	SER	0	0.009	-0.002	3.182	-2.380	-1.350	0.082	-0.490	-0.622	-0.004
99	A	99	LEU	0	-0.010	-0.010	4.502	0.169	0.222	-0.001	-0.009	-0.043	0.000
100	A	100	LEU	0	-0.043	-0.034	8.063	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.012	0.019	7.926	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.030	-0.022	6.296	-0.193	-0.193	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.018	-0.013	4.212	-0.340	0.082	0.022	-0.097	-0.348	0.000
104	A	104	THR	0	0.007	0.015	6.372	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.024	-0.013	5.614	0.085	0.151	-0.001	-0.005	-0.061	0.000
106	A	106	ILE	0	0.009	0.000	8.752	-0.215	-0.215	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.007	0.012	11.575	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.029	0.013	13.195	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.055	-0.059	16.743	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.005	-0.002	17.089	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.017	-0.004	21.905	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.058	0.022	25.673	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.006	0.006	27.103	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.844	-0.907	30.255	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.015	-0.052	32.693	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.820	0.873	35.140	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.911	-0.935	36.123	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.032	0.040	35.590	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.010	-0.025	36.717	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.008	-0.010	34.303	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.825	0.888	31.913	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.029	0.031	31.073	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.027	0.005	31.496	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.020	0.024	29.729	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.760	0.861	25.693	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.015	0.007	26.931	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.002	-0.005	27.945	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.009	0.011	20.437	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.001	-0.027	21.413	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.041	-0.008	23.825	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.021	-0.014	23.661	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.015	0.018	17.243	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.062	-0.055	20.497	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.027	0.001	22.539	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.031	0.037	16.058	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.014	-0.019	16.044	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.915	-0.956	19.302	0.146	0.146	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.079	-0.054	22.501	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.930	-0.962	18.625	0.227	0.227	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.083	-0.018	14.136	0.036	0.036	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.889	0.934	16.481	-0.307	-0.307	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.968	0.995	16.099	-0.108	-0.108	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.916	-0.963	15.904	0.268	0.268	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.034	-0.011	12.500	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.037	0.030	7.996	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.003	0.003	9.495	0.156	0.156	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.005	0.000	6.514	-0.144	-0.144	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.014	0.005	9.416	0.066	0.066	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.035	-0.011	8.011	-0.193	-0.193	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.060	0.025	12.118	0.056	0.056	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.816	-0.909	14.921	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.033	0.008	14.936	0.014	0.014	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.033	-0.010	20.082	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.010	0.009	22.519	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.021	0.014	22.492	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.003	0.000	20.735	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.010	0.000	24.000	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.768	-0.904	26.445	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.011	0.013	25.224	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.784	-0.849	22.691	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.037	-0.022	25.081	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.090	0.043	28.336	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.046	-0.019	29.720	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.045	0.029	32.251	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.741	-0.868	35.114	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.926	-0.962	37.147	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.039	-0.017	35.610	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.851	0.914	32.811	0.051	0.051	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.913	0.940	35.216	0.045	0.045	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.898	0.950	37.910	0.044	0.044	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.036	0.016	30.146	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.036	0.027	33.951	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.895	0.949	37.015	0.028	0.028	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.074	-0.059	39.031	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.032	0.036	37.022	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.887	0.957	31.913	0.041	0.041	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.045	-0.012	29.748	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.069	-0.054	27.477	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.002	-0.003	27.216	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.025	-0.003	29.529	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.007	-0.011	30.918	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.681	-0.808	31.650	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.724	-0.844	27.698	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.800	0.881	27.025	0.041	0.041	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.895	-0.933	27.262	0.032	0.032	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.062	-0.043	26.044	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.011	0.014	20.656	0.017	0.017	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.871	-0.934	22.916	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.876	0.962	24.353	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.019	0.016	18.577	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.009	-0.009	18.757	0.025	0.025	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.013	-0.026	20.281	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.027	0.006	15.510	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.067	-0.048	18.549	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.071	-0.030	14.241	0.047	0.047	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.033	0.016	13.863	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.768	-0.860	14.009	-0.182	-0.182	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.013	-0.034	9.923	-0.078	-0.078	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.039	0.019	13.263	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.818	0.887	15.328	0.167	0.167	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.011	-0.015	14.634	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.007	0.001	13.723	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.080	-0.033	15.880	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.036	0.018	19.063	0.024	0.024	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.037	-0.033	21.715	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.017	0.020	21.443	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.029	0.007	23.819	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.856	-0.912	25.139	-0.180	-0.180	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.856	0.930	20.884	0.226	0.226	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.022	-0.008	22.404	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.018	-0.041	18.818	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.043	-0.014	20.634	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.036	0.014	22.770	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.789	-0.864	26.913	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.048	-0.049	26.553	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.871	0.913	31.124	0.058	0.058	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.071	-0.049	33.208	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.962	0.984	32.537	0.073	0.073	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.018	0.016	30.641	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.021	-0.020	24.260	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.886	-0.931	28.730	-0.117	-0.117	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.853	-0.903	31.673	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.028	-0.004	26.541	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.786	0.873	29.063	0.088	0.088	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.012	-0.009	26.646	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.065	-0.021	25.467	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.777	0.853	17.654	0.170	0.170	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.024	-0.012	21.040	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.815	-0.843	16.249	-0.118	-0.118	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.032	-0.022	15.293	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.013	0.006	8.517	0.051	0.051	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.001	0.007	11.979	-0.078	-0.078	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.025	0.015	9.415	0.137	0.137	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.044	0.013	11.174	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.006	-0.025	11.536	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.001	0.007	10.980	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.025	-0.010	4.620	-0.008	0.093	-0.001	-0.007	-0.093	0.000
238	A	238	ALA	0	-0.014	-0.014	8.346	-0.320	-0.320	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.893	-0.933	10.797	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.084	-0.036	6.417	0.075	0.075	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.045	-0.020	6.575	-0.458	-0.458	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.008	-0.003	6.064	0.239	0.239	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.819	-0.890	8.178	-1.431	-1.431	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.000	-0.005	8.958	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.020	0.013	11.622	0.060	0.060	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.017	-0.010	14.250	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.790	-0.886	15.702	-0.477	-0.477	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.029	-0.020	17.643	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.847	-0.881	19.511	-0.312	-0.312	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.021	0.006	16.225	0.032	0.032	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.804	0.917	20.408	0.189	0.189	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.031	-0.039	22.519	0.029	0.029	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.077	-0.002	21.780	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.819	-0.910	25.409	-0.101	-0.101	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.828	0.916	26.543	0.085	0.085	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.034	0.042	24.310	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.011	-0.019	21.297	0.024	0.024	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.852	-0.918	23.660	-0.103	-0.103	0.000	0.000	0.000	0.000
259	A	259	HIS	1	0.844	0.898	19.585	0.109	0.109	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.020	-0.002	19.251	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.010	0.001	14.079	0.015	0.015	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.009	-0.001	12.692	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.029	-0.036	8.497	0.175	0.175	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.020	0.009	7.936	0.260	0.260	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.025	-0.028	3.622	-1.277	-1.046	0.002	-0.076	-0.157	0.000
266	A	266	PHE	0	-0.005	0.002	2.952	0.611	2.330	0.075	-0.579	-1.215	0.001
267	A	267	ARG	1	0.972	0.981	1.788	-2.687	-9.765	14.389	-4.770	-2.542	-0.040
268	A	268	ARG	1	1.008	1.016	4.350	-0.492	-0.365	0.000	-0.052	-0.075	0.000

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