FMO DATABASE

FMODB ID: V58R1

Calculation Name: 3KJE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KJE

Chain ID: A

ChEMBL ID:

UniProt ID: Q3ACS5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3261472.760158
FMO2-HF: Nuclear repulsion	3162967.640595
FMO2-HF: Total energy	-98505.119562
FMO2-MP2: Total energy	-98790.131183

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.
-19.642	-7.991	14.409	-7.704	-18.355	-0.054

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 : -0.031 / q_NPA : -0.012

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	0.032	0.004	2.936	-1.004	0.635	3.247	-1.263	-3.623	0.007
4	A	4	ALA	0	0.010	0.004	5.547	-0.442	-0.442	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.006	-0.004	8.892	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.047	0.034	11.358	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.053	0.005	15.063	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.919	0.951	18.391	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.018	-0.004	21.044	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.092	0.063	20.913	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.083	0.047	19.606	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.020	0.005	19.384	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.702	0.833	15.647	-0.194	-0.194	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.023	-0.003	15.053	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.030	-0.029	14.513	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.043	-0.016	12.011	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.024	0.014	10.182	0.092	0.092	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.030	0.016	10.142	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.010	0.001	12.126	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.013	-0.015	7.497	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.018	0.009	7.570	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.893	0.952	8.611	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.011	0.012	8.872	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.010	-0.006	2.311	0.319	0.526	1.600	-0.273	-1.534	0.000
25	A	25	ALA	0	0.031	0.015	6.521	-0.242	-0.242	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.035	-0.015	9.255	0.027	0.027	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.841	-0.878	6.093	-0.718	-0.718	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.023	-0.017	2.382	-5.413	-2.296	2.910	-1.814	-4.213	-0.023
29	A	29	ASP	-1	-0.906	-0.946	7.199	0.286	0.286	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.805	0.881	7.915	-0.131	-0.131	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.036	-0.017	5.567	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.005	-0.011	7.567	0.105	0.105	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.016	0.022	8.184	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.008	-0.019	10.052	0.019	0.019	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.725	-0.862	12.185	0.119	0.119	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.032	0.000	15.035	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.865	-0.926	16.493	0.137	0.137	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.013	0.002	18.407	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.950	-0.965	22.065	0.076	0.076	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.080	-0.084	18.524	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.056	-0.004	19.280	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.005	-0.002	11.916	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.047	0.002	15.900	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.016	-0.014	17.571	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.081	-0.045	16.928	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.073	-0.026	12.243	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.002	0.000	16.055	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.044	0.004	18.841	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.022	-0.033	21.343	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.009	-0.022	24.177	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.930	-0.964	26.017	0.029	0.029	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.822	-0.874	23.007	0.033	0.033	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.004	-0.013	21.535	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.082	-0.053	22.484	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.006	0.010	25.409	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.054	-0.007	18.832	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.019	-0.002	22.419	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.001	0.011	21.328	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.052	0.001	18.398	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.036	-0.006	22.218	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.823	-0.908	25.115	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.013	0.017	22.835	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.770	0.860	26.585	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.794	-0.883	29.945	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.737	-0.821	24.229	0.036	0.036	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.008	-0.004	26.040	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.804	0.908	27.824	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.904	-0.940	27.687	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.761	0.866	23.533	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.047	-0.040	26.367	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.022	28.682	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.819	-0.944	32.364	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.050	-0.024	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.033	-0.014	37.555	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.015	0.004	35.332	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.009	0.002	28.803	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.019	-0.009	26.928	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.017	-0.019	27.123	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.042	-0.013	23.304	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.037	0.033	22.239	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.805	0.893	19.331	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.048	0.005	18.000	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.783	-0.885	15.971	0.066	0.066	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.016	-0.006	16.578	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.804	-0.883	19.160	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.004	-0.006	13.801	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.785	-0.872	14.639	0.103	0.103	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.796	0.882	17.104	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.125	-0.097	18.025	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.056	0.008	17.291	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.887	0.941	17.339	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.009	0.019	13.457	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.024	-0.006	15.087	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.779	-0.898	14.067	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.932	-0.975	15.516	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.832	0.924	10.280	0.164	0.164	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.036	-0.019	10.594	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.019	-0.005	11.537	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.014	0.005	12.312	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.017	0.013	13.258	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.865	0.929	15.267	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.019	0.014	16.434	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.035	0.003	19.081	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.969	-0.983	21.920	0.049	0.049	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.007	-0.002	20.956	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.879	0.932	25.016	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	LYS	1	1.027	1.009	28.714	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.012	0.011	30.445	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.002	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.052	-0.030	33.732	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.010	0.026	34.821	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	CYS	0	0.015	-0.006	33.313	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.011	0.006	29.603	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.020	-0.026	28.636	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.893	0.955	27.453	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.760	-0.874	26.197	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.012	-0.006	24.155	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.010	0.014	22.804	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.010	0.017	22.116	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.012	-0.003	20.024	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.029	0.013	18.443	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.035	-0.039	17.340	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.015	0.013	15.857	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.002	-0.001	13.155	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.003	-0.017	12.470	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.020	0.015	12.364	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.023	-0.002	10.597	0.051	0.051	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.020	-0.017	7.461	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.061	-0.017	7.597	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.876	-0.942	10.018	0.169	0.169	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.788	0.896	9.786	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.818	0.899	7.084	-0.437	-0.437	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.706	-0.827	6.036	1.422	1.422	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.039	0.035	2.809	-0.411	0.325	0.289	-0.260	-0.766	0.000
135	A	135	VAL	0	-0.049	-0.023	3.757	-0.095	0.443	0.003	-0.144	-0.396	0.000
136	A	136	VAL	0	0.010	0.006	4.252	-0.625	-0.501	-0.001	-0.047	-0.076	0.000
137	A	137	MET	0	-0.022	0.007	6.476	0.036	0.036	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.753	-0.842	9.979	0.332	0.332	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.028	-0.008	12.160	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.142	0.072	15.573	0.025	0.025	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.074	-0.061	17.963	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.001	0.006	20.038	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.030	-0.025	15.775	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.879	-0.947	17.482	0.072	0.072	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.011	0.004	15.885	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.040	-0.006	12.071	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.044	0.014	15.265	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.980	0.985	15.342	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.005	15.390	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.073	0.026	11.744	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.029	0.016	10.451	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.882	0.934	10.850	0.061	0.061	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.009	0.009	7.245	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.020	0.011	5.985	-0.363	-0.363	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.860	-0.919	2.297	-9.879	-7.386	3.408	-2.876	-3.025	-0.037
156	A	156	MET	0	-0.059	-0.040	5.554	0.312	0.312	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.025	0.007	7.695	0.125	0.125	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.004	-0.012	6.759	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.021	0.016	11.035	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.025	-0.008	13.671	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.035	-0.019	16.256	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.773	-0.887	19.930	0.117	0.117	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.000	0.002	22.952	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.002	-0.013	24.875	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.055	0.013	26.365	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.004	0.004	27.526	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.063	0.048	23.421	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.022	0.015	22.932	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.868	0.942	23.386	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.001	-0.009	21.707	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.018	0.005	19.433	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.026	0.008	19.500	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.049	-0.013	21.810	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.008	0.020	16.204	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.833	-0.898	17.106	0.153	0.153	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.813	0.887	18.149	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	0.006	19.601	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.026	0.004	14.554	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.015	16.181	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.845	-0.913	18.014	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.079	-0.031	15.466	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.019	-0.018	16.134	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.060	-0.029	10.701	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.873	0.935	8.586	0.450	0.450	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.838	0.915	8.310	0.146	0.146	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.022	11.006	0.089	0.089	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.811	0.903	10.244	-0.263	-0.263	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.072	-0.065	12.788	0.034	0.034	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.015	0.009	11.741	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.028	-0.015	14.871	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.026	0.004	18.007	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.958	0.976	19.722	-0.143	-0.143	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.008	0.005	21.931	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.877	0.935	24.464	-0.098	-0.098	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.041	-0.023	28.021	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.125	0.048	27.984	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.921	0.967	29.263	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.786	-0.894	26.791	0.086	0.086	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.820	-0.902	23.875	0.092	0.092	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.909	0.950	25.439	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.054	-0.020	28.004	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.056	0.030	21.288	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.909	0.941	22.787	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.888	0.973	24.718	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.120	-0.085	25.744	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.008	0.015	19.677	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.004	0.014	19.836	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.887	-0.964	18.334	0.081	0.081	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.812	-0.895	16.283	0.097	0.097	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.802	0.890	14.805	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.053	-0.023	14.730	0.059	0.059	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.027	0.021	8.227	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.038	0.005	12.368	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.033	-0.025	15.061	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.025	0.023	14.577	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.012	-0.004	18.931	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.122	-0.099	22.491	0.009	0.009	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.032	-0.014	23.308	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.871	-0.929	26.044	0.069	0.069	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.002	28.602	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.019	-0.016	24.263	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.065	-0.042	20.936	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.839	-0.891	24.214	0.080	0.080	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.023	-0.018	27.390	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.020	0.008	28.283	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.038	-0.006	27.050	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.896	0.961	18.570	-0.134	-0.134	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.022	-0.007	20.035	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.931	-0.952	19.619	0.033	0.033	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.848	-0.910	21.241	0.032	0.032	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.045	-0.044	17.878	0.016	0.016	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.004	0.003	17.110	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.012	-0.005	18.713	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.001	-0.001	19.739	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.045	-0.021	20.969	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.012	-0.002	21.345	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.036	-0.002	21.368	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.020	-0.003	19.225	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.063	0.053	17.078	0.039	0.039	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.017	0.018	16.090	0.016	0.016	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.012	-0.025	15.810	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.005	12.376	0.048	0.048	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.001	-0.003	11.484	0.091	0.091	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.876	-0.927	11.164	0.108	0.108	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.032	-0.008	9.979	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.034	-0.046	4.462	-0.287	-0.046	0.001	-0.029	-0.212	0.000
247	A	247	GLN	0	0.029	0.005	6.520	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.799	0.890	8.150	-0.275	-0.275	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.006	-0.001	3.742	-0.653	-0.179	0.020	-0.104	-0.391	0.000
250	A	250	ARG	1	0.860	0.912	2.434	0.008	0.856	1.235	-0.392	-1.690	0.002
251	A	251	LEU	0	-0.032	-0.003	4.214	-0.401	-0.354	-0.001	0.001	-0.047	0.000
252	A	252	GLU	-1	-0.796	-0.881	6.611	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.054	-0.017	2.310	-1.340	-0.384	1.697	-0.473	-2.180	-0.003
254	A	254	GLY	0	-0.032	-0.003	4.100	-0.535	-0.304	0.001	-0.030	-0.202	0.000

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