FMO DATABASE

FMODB ID: 3JZ2L

Calculation Name: 2EKC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EKC

Chain ID: A

ChEMBL ID:

UniProt ID: O67502

Base Structure: X-ray

Registration Date: 2023-09-23

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3492980.411066
FMO2-HF: Nuclear repulsion	3393372.403128
FMO2-HF: Total energy	-99608.007938
FMO2-MP2: Total energy	-99900.264273

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.
-12.274	-18.753	29.888	-11.514	-11.893	-0.038

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 : -0.059 / q_NPA : -0.023

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	ARG	1	0.872	0.905	3.273	-1.062	-1.251	0.136	1.224	-1.171	0.007
4	A	4	ILE	0	-0.024	-0.005	4.619	-0.003	0.178	-0.001	-0.013	-0.167	0.000
5	A	5	SER	0	0.013	-0.014	1.690	2.594	-7.928	23.078	-8.255	-4.300	0.006
6	A	6	ASP	-1	-0.905	-0.933	3.705	-3.466	-3.143	0.006	-0.124	-0.206	0.000
7	A	7	LYS	1	0.853	0.910	5.942	1.519	1.519	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.015	6.976	0.363	0.363	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.079	-0.036	5.988	0.516	0.516	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.826	-0.889	8.710	-0.573	-0.573	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.049	-0.031	11.365	0.146	0.146	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.964	0.988	9.685	0.325	0.325	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.978	-0.975	13.192	-0.410	-0.410	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.813	0.904	15.070	0.402	0.402	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.876	0.945	16.669	0.235	0.235	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.817	-0.904	16.600	-0.247	-0.247	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.844	0.929	15.777	0.056	0.056	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	-0.008	12.851	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.023	-0.016	15.002	0.056	0.056	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.011	14.060	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.003	0.000	16.556	0.030	0.030	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.011	-0.001	18.754	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.013	-0.016	20.812	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.010	0.013	22.455	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.008	0.008	22.464	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.040	-0.013	25.338	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.044	0.019	28.553	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.023	-0.032	29.752	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.714	-0.836	32.036	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.029	0.019	24.638	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.797	-0.874	29.077	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.012	-0.045	30.281	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.041	-0.015	26.930	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.036	0.017	24.092	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.809	0.890	26.055	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.012	0.004	27.206	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.026	-0.007	20.399	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.822	0.892	22.634	0.086	0.086	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.777	-0.859	24.192	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.019	-0.010	21.057	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.015	0.002	17.767	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.838	0.909	20.804	0.092	0.092	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.157	-0.100	23.497	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.007	0.006	20.354	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.042	-0.005	16.868	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.786	-0.862	13.435	-0.345	-0.345	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.006	-0.006	9.982	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.006	0.003	13.442	0.050	0.050	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.870	-0.942	14.821	0.085	0.085	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.020	-0.035	16.736	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.020	0.011	18.846	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.020	-0.006	20.883	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.014	-0.016	22.621	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.002	-0.009	25.403	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.001	-0.018	27.414	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.940	-0.962	29.394	0.088	0.088	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.011	0.009	27.306	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.029	-0.003	27.940	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.017	0.003	24.665	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.805	-0.868	24.979	0.092	0.092	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.004	0.000	27.199	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.055	-0.001	29.956	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.041	-0.023	30.370	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.000	-0.002	25.369	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.014	0.002	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.005	0.009	30.797	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.020	-0.015	28.543	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.021	0.006	24.654	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.859	-0.919	29.491	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.032	-0.029	33.153	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.008	0.011	29.031	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.021	0.002	29.255	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.822	0.917	32.063	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.102	-0.043	32.793	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.026	-0.007	32.933	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.085	-0.014	26.653	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.853	0.897	27.193	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.020	0.006	18.056	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.884	-0.967	22.247	0.106	0.106	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.778	-0.854	23.378	0.037	0.037	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.034	-0.020	19.724	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.000	-0.003	16.804	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.827	-0.891	19.120	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.047	-0.007	20.597	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.005	-0.019	15.519	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.761	-0.865	16.730	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.099	-0.064	17.785	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.008	0.004	18.463	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.787	0.897	11.381	0.191	0.191	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.803	0.885	15.534	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.837	-0.890	17.820	-0.147	-0.147	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.017	-0.004	16.844	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.022	0.012	13.509	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.853	-0.927	10.991	-0.896	-0.896	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.048	-0.005	11.121	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.010	8.603	0.104	0.104	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.062	-0.030	10.574	0.046	0.046	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.010	0.007	9.459	0.130	0.130	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.021	0.000	12.857	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.014	0.015	15.441	0.034	0.034	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.002	-0.037	17.116	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.006	-0.017	19.421	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.010	-0.057	19.496	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.017	0.006	21.852	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.011	-0.009	22.728	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.019	0.016	17.468	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.021	0.015	21.123	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.929	0.971	23.623	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.074	-0.025	21.746	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.041	0.027	22.419	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.059	0.032	17.852	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.762	-0.849	16.887	0.428	0.428	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.879	0.937	16.839	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.041	0.026	16.414	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.011	0.001	12.833	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.810	0.874	13.294	-0.161	-0.161	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.016	-0.016	14.559	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.011	-0.013	13.466	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.852	0.942	4.560	-2.154	-2.023	0.000	-0.016	-0.115	0.000
120	A	120	GLU	-1	-0.816	-0.876	11.277	0.126	0.126	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.806	0.891	13.669	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.004	0.017	11.550	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.008	0.006	11.485	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.768	-0.890	7.417	0.231	0.231	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.056	0.023	7.388	0.563	0.563	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.044	-0.028	9.399	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.044	0.028	12.178	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.021	-0.015	14.905	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.037	-0.023	17.700	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.832	-0.916	20.549	0.182	0.182	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.021	-0.006	16.686	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.032	20.738	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.017	-0.019	21.574	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.927	-0.972	21.852	0.208	0.208	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.856	-0.896	21.333	0.225	0.225	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.045	-0.018	17.571	0.031	0.031	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.839	-0.909	16.325	0.451	0.451	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.908	-0.946	16.002	0.313	0.313	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.028	0.004	14.740	0.035	0.035	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.843	0.903	12.151	-0.387	-0.387	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.027	-0.005	11.224	0.118	0.118	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.004	-0.006	12.169	0.065	0.065	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.005	0.005	9.868	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.973	0.995	7.153	-0.499	-0.499	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.763	0.875	7.891	-0.157	-0.157	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.057	-0.055	9.677	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.048	-0.023	3.390	0.006	0.155	1.307	-0.271	-1.184	0.000
148	A	148	LEU	0	-0.057	-0.015	5.650	0.325	0.424	-0.001	-0.007	-0.090	0.000
149	A	149	SER	0	-0.017	-0.050	4.279	-0.183	-0.079	-0.001	-0.007	-0.096	0.000
150	A	150	PHE	0	-0.004	-0.025	6.400	-0.312	-0.312	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.001	-0.001	8.876	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.047	-0.007	10.968	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.017	0.003	13.988	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.020	-0.014	17.200	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.016	-0.007	19.258	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.024	0.006	22.686	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.042	-0.027	24.945	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.026	21.955	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.042	0.005	23.925	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.854	0.874	23.063	-0.155	-0.155	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.958	0.973	21.861	-0.154	-0.154	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.954	0.983	20.037	-0.241	-0.241	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.085	0.035	17.974	0.025	0.025	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.944	0.986	17.017	-0.306	-0.306	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.043	-0.020	16.075	0.036	0.036	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.011	-0.006	14.607	0.034	0.034	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.073	-0.017	12.565	0.172	0.172	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.951	-0.991	10.968	0.567	0.567	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.036	-0.010	11.086	0.042	0.042	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.005	0.008	9.323	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.841	-0.897	4.101	1.216	1.354	-0.001	-0.014	-0.124	0.000
172	A	172	GLU	-1	-0.780	-0.903	2.169	-10.735	-7.651	5.366	-4.028	-4.422	-0.051
173	A	173	MET	0	-0.023	0.002	4.894	-0.311	-0.288	-0.001	-0.003	-0.018	0.000
174	A	174	THR	0	0.016	-0.003	8.349	0.033	0.033	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.061	0.035	12.051	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.013	0.008	15.160	0.018	0.018	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.020	0.016	18.604	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.018	-0.016	21.916	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.038	0.016	24.256	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.043	-0.027	26.680	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.034	-0.011	28.417	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	191	TYR	0	0.012	-0.006	26.268	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.763	-0.885	26.978	0.061	0.061	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.926	0.963	27.965	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.005	0.006	20.898	0.009	0.009	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.865	0.943	22.976	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.827	0.891	23.579	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	197	LYS	1	0.754	0.892	21.768	-0.145	-0.145	0.000	0.000	0.000	0.000
189	A	198	VAL	0	0.039	0.010	18.106	0.022	0.022	0.000	0.000	0.000	0.000
190	A	199	GLU	-1	-0.773	-0.862	19.553	0.099	0.099	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.797	-0.883	21.467	0.163	0.163	0.000	0.000	0.000	0.000
192	A	201	TYR	0	-0.072	-0.064	12.055	0.022	0.022	0.000	0.000	0.000	0.000
193	A	202	ARG	1	0.787	0.857	14.211	-0.114	-0.114	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.805	-0.861	17.776	0.178	0.178	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.112	-0.061	18.338	0.005	0.005	0.000	0.000	0.000	0.000
196	A	206	ASP	-1	-0.849	-0.918	11.327	0.454	0.454	0.000	0.000	0.000	0.000
197	A	207	LYS	1	0.806	0.905	6.598	-1.458	-1.458	0.000	0.000	0.000	0.000
198	A	208	PRO	0	0.034	0.040	7.473	-0.127	-0.127	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.040	-0.022	10.399	0.051	0.051	0.000	0.000	0.000	0.000
200	A	210	VAL	0	-0.023	0.004	12.422	-0.059	-0.059	0.000	0.000	0.000	0.000
201	A	211	VAL	0	0.004	-0.015	15.015	0.035	0.035	0.000	0.000	0.000	0.000
202	A	212	GLY	0	0.071	0.037	18.703	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	213	PHE	0	-0.035	-0.023	20.911	0.008	0.008	0.000	0.000	0.000	0.000
204	A	214	GLY	0	0.011	0.006	24.505	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	VAL	0	0.013	0.021	22.675	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	216	SER	0	-0.073	-0.055	25.906	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.881	0.938	28.179	0.010	0.010	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.963	0.980	27.051	0.069	0.069	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.858	-0.935	27.077	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	220	HIS	0	0.093	0.053	26.583	0.000	0.000	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.015	0.010	22.881	0.006	0.006	0.000	0.000	0.000	0.000
212	A	222	ARG	1	0.879	0.938	22.987	0.073	0.073	0.000	0.000	0.000	0.000
213	A	223	GLU	-1	-0.943	-0.979	24.610	0.006	0.006	0.000	0.000	0.000	0.000
214	A	224	ILE	0	-0.017	-0.001	20.623	0.008	0.008	0.000	0.000	0.000	0.000
215	A	225	GLY	0	0.031	0.016	19.772	0.009	0.009	0.000	0.000	0.000	0.000
216	A	226	SER	0	-0.090	-0.055	20.306	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	227	PHE	0	-0.006	-0.017	20.846	0.007	0.007	0.000	0.000	0.000	0.000
218	A	228	ALA	0	-0.025	0.008	17.252	0.028	0.028	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.760	-0.846	12.858	0.097	0.097	0.000	0.000	0.000	0.000
220	A	230	GLY	0	0.033	0.002	14.411	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	231	VAL	0	-0.058	-0.009	15.829	0.041	0.041	0.000	0.000	0.000	0.000
222	A	232	VAL	0	0.045	0.021	16.521	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.051	-0.024	19.066	0.013	0.013	0.000	0.000	0.000	0.000
224	A	234	GLY	0	0.097	0.038	21.787	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	235	SER	0	-0.006	-0.001	23.866	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	236	ALA	0	-0.009	-0.010	27.248	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	237	LEU	0	0.017	0.017	22.702	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.056	0.016	26.083	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.947	0.974	28.591	0.000	0.000	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.027	-0.005	30.069	0.001	0.001	0.000	0.000	0.000	0.000
231	A	241	ALA	0	0.051	0.024	29.008	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.013	0.011	31.170	0.001	0.001	0.000	0.000	0.000	0.000
233	A	243	GLN	0	-0.088	-0.042	33.938	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.875	0.921	33.919	0.010	0.010	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.864	0.953	34.267	0.021	0.021	0.000	0.000	0.000	0.000
236	A	246	ILE	0	0.016	-0.013	29.905	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.885	-0.941	30.781	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.837	-0.925	32.023	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.060	-0.022	26.284	0.000	0.000	0.000	0.000	0.000	0.000
240	A	250	GLY	0	0.043	0.014	27.115	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	251	ASN	0	-0.025	-0.013	27.615	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	252	LEU	0	0.021	0.020	27.338	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	253	VAL	0	-0.019	-0.011	22.296	0.001	0.001	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.929	0.967	24.113	0.084	0.084	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.954	-0.976	25.972	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	256	LEU	0	-0.021	-0.029	23.459	0.002	0.002	0.000	0.000	0.000	0.000
247	A	257	LYS	1	0.832	0.901	17.025	0.262	0.262	0.000	0.000	0.000	0.000
248	A	258	GLU	-1	-0.873	-0.920	22.600	-0.098	-0.098	0.000	0.000	0.000	0.000
249	A	259	GLY	0	-0.099	-0.042	25.155	0.002	0.002	0.000	0.000	0.000	0.000
250	A	260	LEU	0	-0.019	-0.005	19.002	0.012	0.012	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.917	0.961	20.112	0.168	0.168	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.853	-0.895	21.420	-0.046	-0.046	0.000	0.000	0.000	0.000

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