FMO DATABASE

FMODB ID: 7JL1K

Calculation Name: 1A87-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A87

Chain ID: A

ChEMBL ID:

UniProt ID: P08083

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	298
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4050277.73807
FMO2-HF: Nuclear repulsion	3936569.042036
FMO2-HF: Total energy	-113708.696034
FMO2-MP2: Total energy	-114045.916648

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:90:ACE )

Summations of interaction energy for fragment #1(A:90:ACE )

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.
6.536	-0.237	11.104	-1.567	-2.769	-0.004

Interaction energy analysis for fragmet #1(A:90:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : -0.022

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	92	ALA	0	0.006	0.029	3.812	0.661	1.665	-0.003	-0.426	-0.576	-0.001
4	A	93	LYS	1	0.985	0.977	5.478	0.151	0.151	0.000	0.000	0.000	0.000
5	A	94	VAL	0	-0.057	-0.024	7.986	0.142	0.142	0.000	0.000	0.000	0.000
6	A	95	GLY	0	0.025	0.015	10.408	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	96	GLU	-1	-0.899	-0.944	14.052	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	97	ILE	0	-0.053	-0.020	11.470	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	98	THR	0	-0.032	-0.030	7.872	0.075	0.075	0.000	0.000	0.000	0.000
10	A	99	ILE	0	-0.041	0.009	4.976	0.002	0.002	0.000	0.000	0.000	0.000
11	A	100	THR	0	0.003	-0.023	4.633	-0.897	-0.871	0.000	-0.034	0.007	0.000
12	A	101	PRO	0	-0.023	0.035	2.121	7.042	-1.365	11.076	-0.838	-1.832	-0.002
13	A	102	ASP	-1	-0.807	-0.860	5.081	-0.576	-0.567	0.000	-0.012	0.003	0.000
14	A	103	ASN	0	-0.010	0.006	7.754	0.076	0.076	0.000	0.000	0.000	0.000
15	A	104	SER	0	-0.086	-0.091	8.513	0.124	0.124	0.000	0.000	0.000	0.000
16	A	105	LYS	1	0.891	0.946	10.706	0.008	0.008	0.000	0.000	0.000	0.000
17	A	106	PRO	0	0.064	0.026	9.300	0.008	0.008	0.000	0.000	0.000	0.000
18	A	107	GLY	0	0.008	0.012	9.058	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	108	ARG	1	0.829	0.921	9.471	0.038	0.038	0.000	0.000	0.000	0.000
20	A	109	TYR	0	-0.091	-0.068	4.144	-0.357	-0.263	0.000	-0.015	-0.080	0.000
21	A	110	ILE	0	0.007	-0.019	7.879	0.091	0.091	0.000	0.000	0.000	0.000
22	A	111	SER	0	-0.007	-0.018	8.944	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	112	SER	0	0.045	0.006	11.210	0.026	0.026	0.000	0.000	0.000	0.000
24	A	113	ASN	0	0.035	0.009	12.752	0.043	0.043	0.000	0.000	0.000	0.000
25	A	114	PRO	0	0.038	0.002	15.809	0.019	0.019	0.000	0.000	0.000	0.000
26	A	115	GLU	-1	-0.924	-0.936	16.901	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	116	TYR	0	0.007	0.001	16.047	0.019	0.019	0.000	0.000	0.000	0.000
28	A	117	SER	0	-0.062	-0.025	13.666	0.004	0.004	0.000	0.000	0.000	0.000
29	A	118	LEU	0	-0.021	-0.015	15.687	0.006	0.006	0.000	0.000	0.000	0.000
30	A	119	LEU	0	0.024	0.023	19.004	0.006	0.006	0.000	0.000	0.000	0.000
31	A	120	ALA	0	0.007	0.011	16.621	0.002	0.002	0.000	0.000	0.000	0.000
32	A	121	LYS	1	0.895	0.976	13.878	0.292	0.292	0.000	0.000	0.000	0.000
33	A	122	LEU	0	0.007	0.013	12.576	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	123	ILE	0	0.012	-0.010	10.902	0.033	0.033	0.000	0.000	0.000	0.000
35	A	124	ASP	-1	-0.752	-0.847	11.233	0.009	0.009	0.000	0.000	0.000	0.000
36	A	125	ALA	0	-0.041	-0.033	10.275	0.003	0.003	0.000	0.000	0.000	0.000
37	A	126	GLU	-1	-0.936	-0.962	12.280	0.146	0.146	0.000	0.000	0.000	0.000
38	A	127	SER	0	-0.018	-0.019	13.969	0.023	0.023	0.000	0.000	0.000	0.000
39	A	128	ILE	0	0.045	0.046	16.025	0.004	0.004	0.000	0.000	0.000	0.000
40	A	129	LYS	1	0.942	0.963	19.604	-0.111	-0.111	0.000	0.000	0.000	0.000
41	A	130	GLY	0	0.028	0.024	18.862	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	131	THR	0	-0.016	0.002	19.390	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	132	GLU	-1	-0.741	-0.796	12.548	0.393	0.393	0.000	0.000	0.000	0.000
44	A	133	VAL	0	-0.023	-0.026	15.698	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	134	TYR	0	-0.101	-0.098	12.386	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	135	THR	0	0.033	0.020	15.204	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	136	PHE	0	-0.014	-0.008	14.828	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	137	HIS	0	-0.008	-0.022	15.789	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	138	THR	0	-0.001	0.013	18.777	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	139	ARG	1	0.973	0.986	21.129	0.048	0.048	0.000	0.000	0.000	0.000
51	A	140	LYS	1	0.941	0.951	22.976	0.079	0.079	0.000	0.000	0.000	0.000
52	A	141	GLY	0	0.026	0.022	24.129	0.003	0.003	0.000	0.000	0.000	0.000
53	A	142	GLN	0	-0.023	-0.015	24.266	0.002	0.002	0.000	0.000	0.000	0.000
54	A	143	TYR	0	-0.021	-0.018	20.416	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	144	VAL	0	0.006	0.014	20.364	0.005	0.005	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.952	0.973	19.605	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	146	VAL	0	0.007	-0.005	17.782	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	147	THR	0	-0.023	0.003	18.404	0.018	0.018	0.000	0.000	0.000	0.000
59	A	148	VAL	0	0.016	-0.009	17.493	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	149	PRO	0	0.017	-0.005	19.397	0.019	0.019	0.000	0.000	0.000	0.000
61	A	150	ASP	-1	-0.864	-0.922	20.836	0.126	0.126	0.000	0.000	0.000	0.000
62	A	151	SER	0	-0.091	-0.045	16.747	0.021	0.021	0.000	0.000	0.000	0.000
63	A	152	ASN	0	0.085	0.044	18.445	0.001	0.001	0.000	0.000	0.000	0.000
64	A	153	ILE	0	-0.007	-0.016	18.480	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	154	ASP	-1	-0.897	-0.952	21.039	0.064	0.064	0.000	0.000	0.000	0.000
66	A	155	LYS	1	0.855	0.930	23.879	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	156	MET	0	-0.045	-0.019	20.655	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	157	ARG	1	0.930	0.974	22.777	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	158	VAL	0	-0.024	-0.017	22.499	0.004	0.004	0.000	0.000	0.000	0.000
70	A	159	ASP	-1	-0.877	-0.923	23.559	0.038	0.038	0.000	0.000	0.000	0.000
71	A	160	TYR	0	-0.021	-0.005	24.117	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	161	VAL	0	0.037	0.019	25.118	0.000	0.000	0.000	0.000	0.000	0.000
73	A	162	ASN	0	-0.022	-0.021	26.402	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	163	TRP	0	-0.048	-0.026	23.869	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	164	LYS	1	0.941	0.968	29.106	0.011	0.011	0.000	0.000	0.000	0.000
76	A	165	GLY	0	0.084	0.045	30.075	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	166	PRO	0	0.012	0.003	30.395	0.004	0.004	0.000	0.000	0.000	0.000
78	A	167	LYS	1	0.927	0.977	28.073	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	168	TYR	0	0.042	0.011	21.583	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	169	ASN	0	0.071	0.031	26.325	0.005	0.005	0.000	0.000	0.000	0.000
81	A	170	ASN	0	0.095	0.020	24.965	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	171	LYN	0	0.039	0.049	22.833	0.003	0.003	0.000	0.000	0.000	0.000
83	A	172	LEU	0	0.021	0.024	21.388	0.002	0.002	0.000	0.000	0.000	0.000
84	A	173	VAL	0	0.021	0.003	19.689	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	174	LYS	1	0.932	0.952	18.900	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	175	ARG	1	0.917	0.946	18.825	0.043	0.043	0.000	0.000	0.000	0.000
87	A	176	PHE	0	0.028	0.027	11.359	0.013	0.013	0.000	0.000	0.000	0.000
88	A	177	VAL	0	0.033	0.005	14.377	0.021	0.021	0.000	0.000	0.000	0.000
89	A	178	SER	0	0.003	0.005	14.497	0.037	0.037	0.000	0.000	0.000	0.000
90	A	179	GLN	0	-0.010	0.005	12.701	0.000	0.000	0.000	0.000	0.000	0.000
91	A	180	PHE	0	-0.008	0.007	7.506	0.072	0.072	0.000	0.000	0.000	0.000
92	A	181	LEU	0	0.009	0.003	10.143	0.099	0.099	0.000	0.000	0.000	0.000
93	A	182	LEU	0	0.023	0.008	11.679	0.069	0.069	0.000	0.000	0.000	0.000
94	A	183	PHE	0	-0.001	-0.003	3.277	-0.119	0.151	0.025	-0.086	-0.208	0.000
95	A	184	ARG	1	0.879	0.905	7.403	-0.250	-0.250	0.000	0.000	0.000	0.000
96	A	185	LYS	1	0.880	0.942	8.564	-0.218	-0.218	0.000	0.000	0.000	0.000
97	A	186	GLU	-1	-0.863	-0.924	8.009	0.475	0.475	0.000	0.000	0.000	0.000
98	A	187	GLU	-1	-0.946	-0.988	3.895	2.731	2.911	0.006	-0.130	-0.057	-0.001
99	A	188	LYS	1	0.936	0.963	6.384	-0.569	-0.569	0.000	0.000	0.000	0.000
100	A	189	GLU	-1	-0.898	-0.945	9.532	0.389	0.389	0.000	0.000	0.000	0.000
101	A	190	LYS	1	0.866	0.979	4.014	-2.562	-2.511	0.000	-0.026	-0.026	0.000
102	A	191	ASN	0	0.021	-0.005	5.721	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	192	GLU	-1	-0.883	-0.938	9.168	0.191	0.191	0.000	0.000	0.000	0.000
104	A	193	LYS	1	0.974	0.983	12.483	-0.373	-0.373	0.000	0.000	0.000	0.000
105	A	194	GLU	-1	-0.935	-0.977	8.699	0.537	0.537	0.000	0.000	0.000	0.000
106	A	195	ALA	0	-0.076	-0.031	12.194	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	196	LEU	0	0.022	0.019	13.916	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	197	LEU	0	0.037	0.028	15.238	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	198	LYS	1	0.967	0.992	15.372	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	199	ALA	0	0.005	0.000	17.307	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	200	SER	0	-0.059	-0.020	19.398	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	201	GLU	-1	-0.911	-0.960	19.125	0.093	0.093	0.000	0.000	0.000	0.000
113	A	202	LEU	0	-0.036	-0.011	19.489	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	203	VAL	0	0.002	-0.003	23.124	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	204	SER	0	0.036	0.010	25.137	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	205	GLY	0	-0.030	-0.001	26.022	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	206	MET	0	-0.044	-0.021	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	207	GLY	0	0.031	0.012	29.113	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	208	ASP	-1	-0.930	-0.981	29.960	0.048	0.048	0.000	0.000	0.000	0.000
120	A	209	LYS	1	0.985	0.989	31.289	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	210	LEU	0	0.014	0.003	32.565	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	211	GLY	0	-0.014	0.012	34.816	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	212	GLU	-1	-0.970	-0.968	36.677	0.025	0.025	0.000	0.000	0.000	0.000
124	A	213	TYR	0	-0.062	-0.035	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	214	LEU	0	-0.045	-0.034	36.895	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	215	GLY	0	0.027	0.026	39.886	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	216	VAL	0	0.000	-0.028	38.988	0.003	0.003	0.000	0.000	0.000	0.000
128	A	217	LYS	1	0.951	0.979	38.357	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	218	TYR	0	0.012	0.016	33.009	0.003	0.003	0.000	0.000	0.000	0.000
130	A	219	LYS	1	0.989	0.985	34.179	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	220	ASN	0	-0.050	-0.030	33.742	0.004	0.004	0.000	0.000	0.000	0.000
132	A	221	VAL	0	0.037	0.012	33.734	0.004	0.004	0.000	0.000	0.000	0.000
133	A	222	ALA	0	0.016	0.018	30.711	0.006	0.006	0.000	0.000	0.000	0.000
134	A	223	LYS	1	0.894	0.953	29.460	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	224	GLU	-1	-0.898	-0.934	28.963	0.070	0.070	0.000	0.000	0.000	0.000
136	A	225	VAL	0	-0.010	-0.001	27.373	0.008	0.008	0.000	0.000	0.000	0.000
137	A	226	ALA	0	-0.008	-0.006	25.372	0.011	0.011	0.000	0.000	0.000	0.000
138	A	227	ASN	0	-0.027	-0.022	24.286	0.013	0.013	0.000	0.000	0.000	0.000
139	A	228	ASP	-1	-0.818	-0.923	24.850	0.108	0.108	0.000	0.000	0.000	0.000
140	A	229	ILE	0	-0.064	-0.031	20.760	0.013	0.013	0.000	0.000	0.000	0.000
141	A	230	LYS	1	0.901	0.950	20.549	-0.095	-0.095	0.000	0.000	0.000	0.000
142	A	231	ASN	0	-0.079	-0.032	20.381	0.024	0.024	0.000	0.000	0.000	0.000
143	A	232	PHE	0	0.037	0.033	19.649	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	233	HIS	0	-0.014	-0.019	19.675	0.044	0.044	0.000	0.000	0.000	0.000
145	A	234	GLY	0	0.060	0.029	18.986	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	235	ARG	1	0.862	0.920	16.821	-0.273	-0.273	0.000	0.000	0.000	0.000
147	A	236	ASN	0	-0.008	-0.015	22.632	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	237	ILE	0	0.000	0.018	22.283	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	238	ARG	1	0.860	0.954	24.690	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	239	SER	0	0.052	0.036	27.425	0.003	0.003	0.000	0.000	0.000	0.000
151	A	240	TYR	0	0.082	0.041	29.737	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	241	ASN	0	0.000	-0.013	30.927	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	242	GLU	-1	-0.858	-0.926	31.095	0.092	0.092	0.000	0.000	0.000	0.000
154	A	243	ALA	0	-0.017	-0.012	30.097	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	244	MET	0	-0.019	0.019	32.235	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	245	ALA	0	-0.025	-0.001	34.792	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	246	SER	0	-0.046	-0.042	34.245	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	247	LEU	0	0.022	0.018	33.137	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	248	ASN	0	0.042	0.014	35.973	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	249	LYS	1	0.967	0.990	38.801	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	250	VAL	0	0.036	0.018	36.676	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	251	LEU	0	-0.033	-0.017	37.284	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	252	ALA	0	-0.049	-0.008	40.770	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	253	ASN	0	-0.027	-0.022	43.011	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	254	PRO	0	0.069	0.034	44.673	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	255	LYS	1	0.916	0.954	45.818	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	256	MET	0	-0.051	0.003	40.055	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	257	LYS	1	0.861	0.965	43.775	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	258	VAL	0	0.019	-0.030	41.034	0.001	0.001	0.000	0.000	0.000	0.000
170	A	259	ASN	0	-0.055	-0.018	44.462	0.000	0.000	0.000	0.000	0.000	0.000
171	A	260	LYS	1	1.026	0.999	45.486	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	261	SER	0	0.100	0.054	45.092	0.000	0.000	0.000	0.000	0.000	0.000
173	A	262	ASP	-1	-0.838	-0.900	42.661	0.029	0.029	0.000	0.000	0.000	0.000
174	A	263	LYS	1	0.874	0.926	41.300	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	264	ASP	-1	-0.893	-0.958	40.664	0.027	0.027	0.000	0.000	0.000	0.000
176	A	265	ALA	0	0.008	0.025	40.845	0.000	0.000	0.000	0.000	0.000	0.000
177	A	266	ILE	0	0.003	0.002	35.881	0.001	0.001	0.000	0.000	0.000	0.000
178	A	267	VAL	0	-0.013	-0.007	36.062	0.002	0.002	0.000	0.000	0.000	0.000
179	A	268	ASN	0	-0.040	-0.047	36.430	0.000	0.000	0.000	0.000	0.000	0.000
180	A	269	ALA	0	0.023	0.011	34.443	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	270	TRP	0	0.070	0.017	27.803	0.001	0.001	0.000	0.000	0.000	0.000
182	A	271	LYS	1	0.895	0.943	31.876	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	272	GLN	0	0.003	0.029	33.279	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	273	VAL	0	-0.051	-0.010	27.415	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	274	ASN	0	0.049	0.048	26.337	0.002	0.002	0.000	0.000	0.000	0.000
186	A	275	ALA	0	0.034	0.001	24.222	0.001	0.001	0.000	0.000	0.000	0.000
187	A	276	LYS	1	0.995	1.004	22.543	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	277	ASP	-1	-0.828	-0.932	21.788	0.017	0.017	0.000	0.000	0.000	0.000
189	A	278	MET	0	-0.085	-0.033	22.032	0.003	0.003	0.000	0.000	0.000	0.000
190	A	279	ALA	0	0.011	0.011	18.900	0.009	0.009	0.000	0.000	0.000	0.000
191	A	280	ASN	0	0.016	0.006	17.578	0.009	0.009	0.000	0.000	0.000	0.000
192	A	281	LYS	1	0.929	0.964	17.504	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	282	ILE	0	-0.015	-0.018	16.031	0.005	0.005	0.000	0.000	0.000	0.000
194	A	283	GLY	0	0.049	0.035	13.993	0.024	0.024	0.000	0.000	0.000	0.000
195	A	284	ASN	0	-0.058	-0.029	13.033	0.012	0.012	0.000	0.000	0.000	0.000
196	A	285	LEU	0	-0.004	0.016	14.764	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	286	GLY	0	-0.018	-0.027	10.875	0.006	0.006	0.000	0.000	0.000	0.000
198	A	287	LYS	1	0.962	0.954	5.801	-0.257	-0.257	0.000	0.000	0.000	0.000
199	A	288	ALA	0	0.056	0.043	7.738	0.058	0.058	0.000	0.000	0.000	0.000
200	A	289	PHE	0	0.027	0.017	9.028	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	290	LYS	1	0.799	0.918	8.722	-0.158	-0.158	0.000	0.000	0.000	0.000
202	A	291	VAL	0	-0.008	-0.003	10.027	0.058	0.058	0.000	0.000	0.000	0.000
203	A	292	ALA	0	0.006	-0.005	12.543	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	293	ASP	-1	-0.892	-0.957	14.883	0.095	0.095	0.000	0.000	0.000	0.000
205	A	294	LEU	0	0.025	0.017	15.485	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	295	ALA	0	0.026	-0.006	17.823	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	296	ILE	0	0.047	0.039	21.054	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	297	LYS	1	0.939	0.988	17.407	-0.160	-0.160	0.000	0.000	0.000	0.000
209	A	298	VAL	0	-0.025	-0.015	20.632	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	299	GLU	-1	-0.956	-0.982	23.129	0.043	0.043	0.000	0.000	0.000	0.000
211	A	300	LYS	1	0.960	0.974	25.509	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	301	ILE	0	-0.015	0.005	23.800	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	302	ARG	1	0.900	0.967	26.892	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	303	GLU	-1	-0.943	-0.972	29.367	0.046	0.046	0.000	0.000	0.000	0.000
215	A	304	LYS	1	0.957	0.971	28.843	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	305	SER	0	-0.007	-0.001	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	306	ILE	0	-0.088	-0.049	32.107	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	307	GLU	-1	-0.928	-0.967	34.972	0.046	0.046	0.000	0.000	0.000	0.000
219	A	308	GLY	0	0.054	0.026	35.124	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	309	TYR	0	-0.032	-0.015	33.988	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	310	ASN	0	-0.051	-0.041	38.470	0.000	0.000	0.000	0.000	0.000	0.000
222	A	311	THR	0	0.004	0.007	39.103	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	312	GLY	0	-0.045	-0.002	40.139	0.000	0.000	0.000	0.000	0.000	0.000
224	A	313	ASN	0	0.012	0.003	37.264	0.004	0.004	0.000	0.000	0.000	0.000
225	A	314	TRP	0	0.072	0.021	33.260	0.003	0.003	0.000	0.000	0.000	0.000
226	A	315	GLY	0	0.025	-0.021	32.864	0.005	0.005	0.000	0.000	0.000	0.000
227	A	316	PRO	0	0.034	0.003	31.829	0.007	0.007	0.000	0.000	0.000	0.000
228	A	317	LEU	0	0.016	0.023	28.469	0.005	0.005	0.000	0.000	0.000	0.000
229	A	318	LEU	0	0.007	-0.006	27.931	0.008	0.008	0.000	0.000	0.000	0.000
230	A	319	LEU	0	0.011	-0.004	27.454	0.008	0.008	0.000	0.000	0.000	0.000
231	A	320	GLU	-1	-0.856	-0.929	24.509	0.105	0.105	0.000	0.000	0.000	0.000
232	A	321	VAL	0	-0.034	-0.010	22.332	0.011	0.011	0.000	0.000	0.000	0.000
233	A	322	GLU	-1	-0.906	-0.973	22.557	0.136	0.136	0.000	0.000	0.000	0.000
234	A	323	SER	0	-0.063	-0.025	23.494	0.012	0.012	0.000	0.000	0.000	0.000
235	A	324	TRP	0	-0.025	-0.034	19.121	0.017	0.017	0.000	0.000	0.000	0.000
236	A	325	ILE	0	-0.014	0.005	18.913	0.021	0.021	0.000	0.000	0.000	0.000
237	A	326	ILE	0	-0.053	0.002	19.300	0.014	0.014	0.000	0.000	0.000	0.000
238	A	327	GLY	0	-0.012	-0.018	19.985	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	328	GLY	0	-0.018	0.001	16.008	0.003	0.003	0.000	0.000	0.000	0.000
240	A	329	VAL	0	-0.112	-0.054	14.282	0.065	0.065	0.000	0.000	0.000	0.000
241	A	330	VAL	0	0.023	0.000	12.131	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	331	ALA	0	0.077	0.036	15.301	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	332	GLY	0	0.060	0.020	16.714	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	333	VAL	0	-0.008	-0.004	12.132	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	334	ALA	0	0.007	0.012	15.215	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	335	ILE	0	0.083	0.037	18.169	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	336	SER	0	0.003	-0.010	16.374	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	337	LEU	0	-0.082	-0.036	15.712	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	338	PHE	0	0.002	-0.007	18.237	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	339	GLY	0	0.045	0.008	21.738	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	340	ALA	0	0.006	0.007	19.225	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	341	VAL	0	-0.004	0.011	21.033	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	342	LEU	0	-0.019	0.008	23.249	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	343	SER	0	-0.059	-0.053	23.892	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	344	PHE	0	-0.044	-0.041	20.241	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	345	LEU	0	-0.020	-0.003	25.949	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	346	PRO	0	-0.035	-0.025	29.341	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	347	ILE	0	0.040	0.010	31.991	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	348	SER	0	-0.034	-0.004	34.951	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	349	GLY	0	0.045	0.018	37.161	0.001	0.001	0.000	0.000	0.000	0.000
261	A	350	LEU	0	-0.034	0.006	35.872	0.001	0.001	0.000	0.000	0.000	0.000
262	A	351	ALA	0	0.024	0.010	40.126	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	352	VAL	0	0.083	0.016	41.293	0.002	0.002	0.000	0.000	0.000	0.000
264	A	353	THR	0	-0.026	-0.025	41.642	0.002	0.002	0.000	0.000	0.000	0.000
265	A	354	ALA	0	0.008	0.007	39.601	0.002	0.002	0.000	0.000	0.000	0.000
266	A	355	LEU	0	0.008	0.005	36.159	0.003	0.003	0.000	0.000	0.000	0.000
267	A	356	GLY	0	0.061	0.033	36.913	0.003	0.003	0.000	0.000	0.000	0.000
268	A	357	VAL	0	-0.011	0.001	37.333	0.003	0.003	0.000	0.000	0.000	0.000
269	A	358	ILE	0	0.038	0.023	32.825	0.004	0.004	0.000	0.000	0.000	0.000
270	A	359	GLY	0	0.056	0.057	33.282	0.005	0.005	0.000	0.000	0.000	0.000
271	A	360	ILE	0	-0.003	-0.014	33.372	0.005	0.005	0.000	0.000	0.000	0.000
272	A	361	MET	0	0.000	0.011	33.568	0.004	0.004	0.000	0.000	0.000	0.000
273	A	362	THR	0	-0.044	-0.062	28.115	0.005	0.005	0.000	0.000	0.000	0.000
274	A	363	ILE	0	0.038	0.013	29.235	0.008	0.008	0.000	0.000	0.000	0.000
275	A	364	SER	0	-0.015	-0.018	30.559	0.004	0.004	0.000	0.000	0.000	0.000
276	A	365	TYR	0	-0.036	-0.017	28.674	0.003	0.003	0.000	0.000	0.000	0.000
277	A	366	LEU	0	-0.014	-0.007	24.086	0.006	0.006	0.000	0.000	0.000	0.000
278	A	367	SER	0	0.023	-0.008	27.384	0.006	0.006	0.000	0.000	0.000	0.000
279	A	368	SER	0	-0.037	-0.015	29.664	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	369	PHE	0	-0.035	-0.013	25.497	0.000	0.000	0.000	0.000	0.000	0.000
281	A	370	ILE	0	-0.030	-0.008	23.834	0.008	0.008	0.000	0.000	0.000	0.000
282	A	371	ASP	-1	-0.834	-0.908	27.140	0.087	0.087	0.000	0.000	0.000	0.000
283	A	372	ALA	0	0.011	-0.004	30.387	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	373	ASN	0	-0.018	-0.028	33.731	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	374	ARG	1	0.888	0.966	31.371	-0.083	-0.083	0.000	0.000	0.000	0.000
286	A	375	VAL	0	-0.001	-0.009	33.708	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	376	SER	0	-0.020	0.002	35.762	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	377	ASN	0	0.045	0.014	36.202	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	378	ILE	0	0.014	0.010	33.090	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	379	ASN	0	0.034	-0.003	37.601	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	380	ASN	0	-0.024	-0.015	40.807	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	381	ILE	0	-0.073	-0.034	37.952	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	382	ILE	0	0.005	0.019	39.503	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	383	SER	0	-0.030	-0.023	42.254	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	384	SER	0	0.005	0.007	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	385	VAL	0	-0.021	0.006	39.355	0.000	0.000	0.000	0.000	0.000	0.000
297	A	386	ILE	0	-0.037	-0.025	40.564	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	387	ARG	0	0.056	0.041	44.323	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:ACE )