FMO DATABASE

FMODB ID: R85Y8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3979613.733689
FMO2-HF: Nuclear repulsion	3870441.495114
FMO2-HF: Total energy	-109172.238575
FMO2-MP2: Total energy	-109489.487306

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.
-20.078	-15.213	20.704	-11.547	-14.022	-0.072

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 : -0.005 / q_NPA : 0.008

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	0.005	-0.003	2.679	-3.909	0.079	2.484	-2.179	-4.294	0.002
4	A	4	VAL	0	0.021	-0.001	5.468	0.043	0.043	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.036	0.022	9.109	0.222	0.222	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.042	-0.037	11.843	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.032	0.034	15.205	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.009	0.014	18.319	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.080	0.033	19.963	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.026	-0.019	23.024	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.036	0.012	18.749	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.942	0.967	22.047	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.091	-0.034	25.044	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.794	0.894	22.311	0.114	0.114	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.065	0.044	21.279	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.057	0.014	20.789	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.036	0.007	19.593	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.005	0.005	14.520	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.902	-0.957	15.963	-0.250	-0.250	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.027	0.021	16.874	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.031	-0.017	12.164	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.003	0.001	12.203	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.967	-0.983	12.610	-0.369	-0.369	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.772	0.869	14.191	0.435	0.435	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.064	-0.051	9.583	-0.226	-0.226	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.056	-0.017	8.660	-0.263	-0.263	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.025	0.002	6.198	-0.268	-0.268	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.797	-0.896	2.384	-7.378	-4.449	3.291	-3.103	-3.117	-0.032
29	A	29	VAL	0	-0.005	-0.009	3.457	0.432	0.894	0.021	-0.070	-0.414	0.000
30	A	30	ILE	0	0.012	0.004	5.736	-0.334	-0.334	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.003	0.012	9.118	0.169	0.169	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	-0.012	11.379	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.023	-0.038	14.021	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.840	-0.912	18.081	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.010	0.006	18.827	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.868	0.947	21.521	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.029	-0.013	22.900	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.030	-0.012	24.924	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.703	-0.852	23.902	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.882	-0.947	25.309	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.132	-0.076	27.317	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.015	0.002	17.589	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.008	0.021	20.642	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.034	0.001	19.601	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.919	-0.959	20.295	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.902	-0.958	21.289	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.034	-0.025	15.358	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.029	0.020	16.388	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.903	0.948	17.425	0.105	0.105	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.058	-0.021	15.317	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.028	-0.005	14.038	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.104	-0.060	8.523	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	0.006	10.518	0.068	0.068	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.011	-0.025	12.630	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.020	0.019	14.356	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.023	-0.023	15.669	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.048	-0.047	18.330	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.044	0.017	21.342	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.006	0.010	23.979	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.960	0.959	27.314	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.040	-0.020	28.722	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.021	-0.002	27.855	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.009	-0.006	24.174	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.031	0.020	21.907	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.023	-0.007	16.649	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.005	-0.019	15.728	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.022	-0.005	8.929	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.009	-0.004	10.832	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.002	-0.015	7.178	0.034	0.034	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.962	0.985	6.518	0.808	0.808	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.915	-0.937	4.458	-0.506	-0.443	-0.001	-0.003	-0.059	0.000
72	A	72	THR	0	-0.037	-0.021	7.249	0.151	0.151	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.035	-0.020	8.254	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.007	0.004	8.457	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.005	-0.003	10.955	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.009	-0.008	11.718	0.094	0.094	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.872	0.942	14.002	-0.251	-0.251	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.955	0.980	16.581	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.007	19.142	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.017	0.003	16.934	0.033	0.033	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.033	-0.036	19.666	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.002	-0.002	22.785	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.815	-0.886	22.713	0.134	0.134	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.877	-0.937	25.689	0.068	0.068	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.914	-0.993	26.372	0.067	0.067	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.969	-0.980	26.428	0.038	0.038	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.042	0.021	23.642	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.022	-0.012	22.109	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.881	0.962	21.745	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.833	0.912	20.879	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.046	0.041	16.794	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.039	0.012	13.386	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.024	0.001	12.856	0.047	0.047	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.005	-0.018	9.464	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.908	-0.933	8.419	0.678	0.678	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.021	-0.021	3.084	-0.770	-0.160	0.130	-0.117	-0.623	0.000
97	A	97	PRO	0	0.035	0.028	4.591	-0.188	-0.036	-0.001	-0.026	-0.125	0.000
98	A	98	SER	0	0.021	0.006	2.940	-1.940	-1.081	0.096	-0.332	-0.622	-0.002
99	A	99	LEU	0	-0.015	-0.012	4.385	0.190	0.252	0.000	-0.011	-0.051	0.000
100	A	100	LEU	0	-0.046	-0.036	7.807	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.010	0.018	7.628	0.042	0.042	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.028	0.012	5.979	-0.253	-0.253	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.018	-0.010	3.585	-0.512	0.098	0.060	-0.142	-0.529	0.000
104	A	104	THR	0	0.001	0.014	5.921	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.021	-0.014	5.716	0.126	0.198	-0.001	-0.004	-0.066	0.000
106	A	106	ILE	0	0.009	0.001	8.736	-0.239	-0.239	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.008	0.012	11.706	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.020	0.009	13.288	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.045	-0.033	16.854	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.021	0.008	17.277	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.010	0.001	22.044	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.067	0.028	25.809	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.002	0.001	27.259	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.923	-0.966	30.411	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.001	-0.036	32.855	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.828	0.897	35.311	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.936	-0.960	36.296	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.041	0.037	35.765	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.014	-0.022	36.862	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.004	-0.003	34.327	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.916	0.952	31.963	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.038	0.037	31.212	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.019	0.001	31.643	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.026	0.025	29.803	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.753	0.860	25.844	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.018	0.009	27.029	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.003	-0.009	27.869	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.000	0.011	20.447	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.001	-0.026	21.723	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.052	-0.016	23.719	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.023	0.005	23.750	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.003	0.016	17.196	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.066	-0.044	20.378	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.037	0.002	22.382	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.026	0.034	15.845	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.019	-0.023	15.824	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.940	-0.973	19.140	0.158	0.158	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.095	-0.053	22.312	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.930	-0.962	18.246	0.221	0.221	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.063	-0.007	13.671	0.040	0.040	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.938	0.960	15.970	-0.296	-0.296	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.994	0.998	15.588	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.915	-0.959	15.712	0.308	0.308	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.064	-0.026	11.900	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.040	0.029	7.456	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.007	0.006	9.080	0.130	0.130	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.005	-0.001	6.727	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.013	0.007	9.238	0.027	0.027	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.040	-0.013	7.521	-0.187	-0.187	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.042	0.012	12.288	0.041	0.041	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.823	-0.905	15.080	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.029	0.001	15.325	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.035	-0.021	20.260	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.009	0.009	22.716	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.029	0.009	22.700	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.010	0.003	20.675	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.026	0.016	23.965	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.823	-0.946	26.248	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.024	0.002	25.275	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.791	-0.867	22.562	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.049	-0.030	25.128	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.090	0.044	28.549	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.049	-0.021	29.942	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.050	0.030	32.465	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.749	-0.875	35.336	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.948	-0.974	37.309	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.035	-0.017	35.853	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.886	0.941	33.124	0.037	0.037	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.969	0.968	35.434	0.034	0.034	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.899	0.951	37.747	0.038	0.038	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.035	0.005	30.452	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.034	0.024	34.190	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.895	0.954	37.223	0.022	0.022	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.087	-0.058	39.126	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.046	0.043	37.220	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.904	0.965	32.773	0.034	0.034	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.060	-0.010	29.918	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.074	-0.053	27.662	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.002	0.002	27.420	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.022	0.001	29.738	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.008	-0.009	31.121	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.705	-0.836	31.718	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.740	-0.868	27.848	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.823	0.902	27.118	0.025	0.025	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.894	-0.930	27.176	0.043	0.043	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.057	-0.034	25.910	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.006	0.005	20.717	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.881	-0.940	22.760	0.044	0.044	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.906	0.957	24.215	-0.078	-0.078	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.020	0.011	18.759	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.019	-0.016	19.241	0.029	0.029	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.009	-0.012	20.163	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.052	0.002	15.208	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.070	-0.045	18.476	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.068	-0.034	13.967	0.057	0.057	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.032	0.018	13.702	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.770	-0.878	13.845	-0.104	-0.104	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	-0.030	9.753	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.034	0.016	13.076	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.805	0.881	15.295	0.130	0.130	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.007	-0.013	14.778	0.023	0.023	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.000	0.004	13.706	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.064	-0.017	15.848	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.027	0.017	19.028	0.020	0.020	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.026	-0.031	21.685	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.021	0.019	21.651	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.031	0.011	23.780	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.903	-0.947	25.146	-0.154	-0.154	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.901	0.962	20.727	0.202	0.202	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.018	-0.009	22.623	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.031	-0.026	18.977	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.047	-0.006	20.835	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.035	0.015	23.055	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.809	-0.904	27.098	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.027	-0.040	26.568	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.861	0.934	31.281	0.057	0.057	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.068	-0.036	33.471	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.969	0.980	32.747	0.071	0.071	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.020	0.018	30.828	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.019	-0.020	24.638	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.876	-0.923	28.912	-0.113	-0.113	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.898	-0.948	31.853	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.021	-0.007	26.698	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.824	0.917	29.274	0.081	0.081	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.012	-0.007	26.851	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.061	-0.020	25.628	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.775	0.866	17.480	0.128	0.128	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.032	-0.013	21.245	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.806	-0.856	16.407	-0.098	-0.098	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.033	-0.025	15.506	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.014	0.011	8.637	0.045	0.045	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.006	0.009	12.196	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.022	0.013	9.151	0.149	0.149	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.038	0.015	11.041	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.050	0.018	11.465	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.006	0.007	11.003	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.006	-0.003	4.899	0.086	0.086	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.024	-0.020	8.274	-0.299	-0.299	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.936	-0.969	10.698	0.091	0.091	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.083	-0.032	6.359	0.060	0.060	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.049	-0.020	6.564	-0.426	-0.426	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.015	-0.009	6.077	0.198	0.198	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.927	-0.969	8.143	-1.010	-1.010	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.015	-0.009	8.915	-0.193	-0.193	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.022	0.013	11.578	0.051	0.051	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.022	-0.010	14.314	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.791	-0.885	15.872	-0.457	-0.457	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.028	-0.017	17.691	0.032	0.032	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.848	-0.892	19.563	-0.304	-0.304	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.024	0.001	16.419	0.031	0.031	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.796	0.911	20.535	0.181	0.181	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.025	-0.027	22.666	0.030	0.030	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.067	0.003	21.955	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.863	-0.929	25.519	-0.104	-0.104	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.894	0.950	26.635	0.089	0.089	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.035	0.044	24.478	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.017	-0.027	21.374	0.023	0.023	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.879	-0.947	23.784	-0.102	-0.102	0.000	0.000	0.000	0.000
259	A	259	HIS	1	0.849	0.902	19.750	0.105	0.105	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.022	-0.003	19.344	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.025	-0.003	14.264	0.016	0.016	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.006	0.004	12.650	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.011	-0.019	8.638	0.132	0.132	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.026	0.012	7.854	0.247	0.247	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.011	-0.009	3.584	-1.155	-0.904	0.003	-0.080	-0.173	0.000
266	A	266	PHE	0	-0.007	0.008	2.917	0.529	2.321	0.108	-0.598	-1.302	0.001
267	A	267	ARG	1	0.975	0.981	1.782	-2.775	-9.892	14.514	-4.830	-2.567	-0.041
268	A	268	ARG	1	1.004	1.015	4.348	-0.629	-0.497	0.000	-0.052	-0.080	0.000

Top

Graph

Manual

About

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