FMO DATABASE

FMODB ID: 9GJK2

Calculation Name: 4CIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CIJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3720067.305374
FMO2-HF: Nuclear repulsion	3612240.314642
FMO2-HF: Total energy	-107826.990732
FMO2-MP2: Total energy	-108142.789239

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.
-29.644	-22.555	9.496	-5.657	-10.927	-0.01

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 : -0.018

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	GLY	0	0.008	-0.005	3.816	1.221	3.119	-0.024	-0.981	-0.893	0.004
4	A	4	LEU	0	-0.004	0.006	6.192	-0.387	-0.387	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.922	0.974	2.420	-22.017	-22.604	4.504	-1.568	-2.349	0.019
6	A	6	PRO	0	-0.003	0.020	7.598	-0.245	-0.245	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.023	-0.015	10.179	0.191	0.191	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.071	0.042	12.140	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.875	-0.954	12.873	0.892	0.892	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.017	-0.019	14.985	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.005	-0.001	18.468	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.025	0.001	21.429	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.007	24.931	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.021	0.019	27.760	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.003	0.004	28.672	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.921	0.960	33.315	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.009	-0.008	36.822	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.025	0.019	39.888	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.050	-0.032	39.790	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.935	-0.959	42.847	0.112	0.112	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.056	-0.039	38.965	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.006	-0.010	39.411	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.791	0.909	33.595	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.958	0.983	35.399	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	25	CYS	0	0.036	0.038	36.449	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.036	-0.020	33.091	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.896	-0.960	36.247	0.123	0.123	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.905	0.964	36.514	-0.139	-0.139	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.052	0.018	31.634	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.825	-0.919	31.704	0.159	0.159	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.878	0.953	31.972	-0.190	-0.190	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.002	-0.002	28.274	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.029	0.001	27.406	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.875	-0.929	27.036	0.232	0.232	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.076	-0.035	27.172	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.009	-0.002	23.195	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.003	0.014	22.971	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.027	-0.010	20.421	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.023	0.000	24.472	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.867	-0.940	26.828	0.157	0.157	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.031	-0.013	29.464	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.921	-0.969	23.030	0.244	0.244	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.058	-0.006	24.634	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.002	-0.003	26.519	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.008	-0.005	28.657	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.007	0.000	25.743	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.874	0.932	29.783	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.014	-0.011	30.797	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.089	0.061	30.932	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.837	0.912	25.245	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.047	-0.035	26.050	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.013	-0.013	32.848	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.075	-0.052	32.632	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.931	0.963	34.767	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.074	-0.045	34.590	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.048	0.006	30.498	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.018	0.014	28.621	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.003	-0.013	23.943	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.056	0.041	19.554	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.001	0.002	19.381	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.038	-0.012	23.053	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.001	-0.017	17.417	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.008	-0.012	21.680	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.087	-0.017	16.754	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.015	-0.002	18.860	0.045	0.045	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.011	0.014	21.213	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.029	0.009	24.847	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.040	-0.027	26.029	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.052	0.004	31.023	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.840	-0.916	34.651	0.089	0.089	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.011	37.876	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.027	-0.003	38.590	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.876	-0.954	40.946	0.091	0.091	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.924	-0.966	41.163	0.120	0.120	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.047	-0.010	35.932	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.016	0.033	35.767	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.014	-0.008	31.052	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.035	-0.015	28.166	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.017	0.012	24.057	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.817	-0.907	22.623	0.223	0.223	0.000	0.000	0.000	0.000
81	A	81	MET	0	0.019	0.021	18.190	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.026	0.011	17.215	0.036	0.036	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.093	0.036	13.927	0.041	0.041	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.044	-0.033	12.116	0.074	0.074	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.078	0.034	13.509	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.060	-0.012	14.136	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.784	0.883	8.763	-1.213	-1.213	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.008	0.005	12.152	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.017	-0.009	14.929	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.842	-0.924	10.972	1.364	1.364	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.078	-0.034	10.976	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.009	-0.002	14.556	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.048	-0.010	17.792	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.058	-0.016	19.652	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.010	-0.008	21.555	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.000	-0.031	18.230	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.011	-0.031	13.959	-0.110	-0.110	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.007	0.004	19.207	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.792	-0.885	21.797	0.304	0.304	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.017	-0.001	20.966	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.016	-0.018	19.542	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.057	0.041	24.647	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.825	0.909	26.850	-0.344	-0.344	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.068	-0.035	24.789	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.024	-0.010	27.481	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.104	-0.095	29.535	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.950	-0.962	31.754	0.239	0.239	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.008	-0.026	30.897	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.814	-0.885	33.423	0.174	0.174	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.028	-0.017	29.786	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.006	-0.005	32.022	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.028	0.007	25.815	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.024	0.010	28.056	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.788	0.874	20.116	-0.307	-0.307	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.013	19.863	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.741	-0.849	17.835	0.325	0.325	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.004	0.001	16.023	0.064	0.064	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.007	-0.017	12.202	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.025	-0.021	10.236	0.115	0.115	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.793	-0.864	5.625	1.607	1.607	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.776	-0.902	7.121	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.030	0.010	2.795	-5.252	-1.654	3.329	-2.484	-4.443	-0.028
123	A	123	LYS	1	0.918	0.972	5.734	-0.282	-0.282	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.023	-0.009	8.844	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.150	-0.136	10.772	0.061	0.061	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.040	-0.035	14.055	0.033	0.033	0.000	0.000	0.000	0.000
127	A	127	LYS	1	1.034	1.026	12.956	0.651	0.651	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.078	0.034	14.202	0.060	0.060	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.067	0.021	17.108	0.060	0.060	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.003	-0.002	19.303	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.019	-0.002	18.260	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.001	0.002	21.056	0.024	0.024	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.912	0.956	23.491	0.128	0.128	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.904	0.961	24.494	0.066	0.066	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.035	-0.018	24.486	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.928	0.968	26.740	0.100	0.100	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.860	-0.910	29.423	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.838	-0.917	31.365	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.922	-0.964	29.102	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.006	0.001	26.349	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.074	-0.035	28.947	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.036	0.002	27.584	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.896	0.942	29.209	-0.147	-0.147	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.010	0.012	25.146	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.917	0.946	30.341	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.960	0.975	30.717	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.045	0.035	25.355	0.013	0.013	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.926	0.963	25.293	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.009	0.012	21.507	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.014	0.001	20.733	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.883	-0.957	19.920	-0.172	-0.172	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.048	-0.020	17.100	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.015	0.000	20.098	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.009	0.018	18.926	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.005	-0.014	21.896	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.934	-0.959	24.447	-0.185	-0.185	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.017	0.007	23.779	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.030	-0.015	24.787	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.943	-0.962	18.801	-0.444	-0.444	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.075	-0.050	20.249	0.016	0.016	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.041	0.020	15.032	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.051	0.038	15.015	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	163	HIS	1	0.788	0.896	15.835	0.305	0.305	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.025	0.013	16.126	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.041	-0.032	18.322	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.010	0.002	19.192	0.031	0.031	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.015	-0.007	22.101	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.090	0.043	25.015	0.021	0.021	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.023	-0.015	27.068	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.054	0.018	25.614	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.002	-0.005	26.905	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.013	0.003	28.583	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.829	-0.926	28.406	0.176	0.176	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.003	-0.007	24.178	0.021	0.021	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.088	-0.026	22.584	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.003	0.006	19.378	0.029	0.029	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.742	0.835	17.555	-0.329	-0.329	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.019	-0.004	15.942	0.047	0.047	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.049	-0.052	11.932	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.830	-0.914	11.113	-0.399	-0.399	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.882	0.937	7.522	-0.594	-0.594	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.029	0.019	6.131	0.405	0.405	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.032	0.015	7.215	0.027	0.027	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.005	0.003	10.725	0.104	0.104	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.065	-0.036	7.318	0.161	0.161	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.008	0.017	9.163	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.058	-0.022	2.611	-0.531	0.132	0.330	-0.165	-0.828	-0.002
188	A	188	ASP	-1	-0.873	-0.933	6.568	-1.759	-1.759	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.040	-0.006	2.372	-1.558	-0.891	1.334	-0.291	-1.709	-0.002
190	A	190	ASP	-1	-0.864	-0.944	5.341	-1.076	-1.020	-0.001	-0.001	-0.054	0.000
191	A	191	VAL	0	-0.125	-0.069	6.576	0.513	0.513	0.000	0.000	0.000	0.000
192	A	192	TRP	0	0.009	-0.027	4.239	-1.094	-0.300	0.024	-0.167	-0.651	-0.001
193	A	193	ASN	0	-0.061	-0.011	6.573	0.201	0.201	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.806	0.894	8.778	-0.907	-0.907	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.054	-0.027	11.298	-0.152	-0.152	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.749	-0.844	13.667	0.531	0.531	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.032	-0.023	16.056	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.003	0.026	19.286	0.043	0.043	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.031	-0.019	21.563	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.917	0.950	24.473	-0.174	-0.174	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.846	-0.930	27.563	0.173	0.173	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.861	-0.917	29.319	0.190	0.190	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.864	0.927	26.918	-0.174	-0.174	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.007	-0.006	25.111	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.051	0.024	25.636	0.032	0.032	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.008	0.003	27.193	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.027	-0.026	21.235	0.015	0.015	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.013	0.015	23.297	0.037	0.037	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.020	-0.001	24.637	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.045	-0.029	22.711	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.071	-0.027	19.393	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.020	-0.011	22.396	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.809	-0.862	25.253	0.292	0.292	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.890	-0.938	21.826	0.524	0.524	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.018	0.010	23.873	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.033	-0.031	23.121	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.011	0.016	18.226	0.038	0.038	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.072	0.031	15.112	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.016	0.002	15.918	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.948	-0.984	16.635	0.314	0.314	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.007	0.016	20.105	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.010	0.005	15.506	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.026	0.004	18.188	-0.060	-0.060	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.001	0.003	19.493	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.012	-0.007	21.760	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.003	0.001	17.058	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.933	0.987	21.673	-0.247	-0.247	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.006	0.025	23.965	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.001	-0.013	24.783	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.031	-0.007	22.232	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.023	0.010	24.489	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.061	0.039	21.200	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.849	0.921	25.374	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.014	-0.009	27.654	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.961	0.984	29.654	0.041	0.041	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.952	0.972	33.034	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.029	0.008	35.812	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.009	0.008	39.016	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.914	-0.938	38.519	0.014	0.014	0.000	0.000	0.000	0.000
240	A	240	LYS	1	1.005	0.980	39.182	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.015	-0.007	38.983	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.873	0.915	32.463	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.917	0.951	34.153	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.951	0.991	35.087	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	245	TRP	0	-0.025	0.008	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.001	0.013	29.962	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.031	-0.009	25.003	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.031	-0.015	23.950	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	ARG	1	1.003	0.992	22.819	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.051	0.027	18.602	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	TRP	0	0.021	0.019	18.155	0.018	0.018	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.038	-0.036	19.779	0.036	0.036	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.005	-0.003	17.872	0.045	0.045	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.016	0.019	12.119	0.029	0.029	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.029	-0.025	15.799	0.065	0.065	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.029	-0.007	18.269	0.041	0.041	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.782	-0.845	13.652	0.315	0.315	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.056	-0.028	13.290	0.119	0.119	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.017	-0.021	14.868	0.047	0.047	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.040	0.032	15.484	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.023	0.003	10.858	0.083	0.083	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.940	0.956	13.571	-0.722	-0.722	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.022	0.014	13.072	0.200	0.200	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.026	-0.006	12.036	-0.123	-0.123	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.875	0.934	13.979	-0.619	-0.619	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.026	0.015	13.921	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.001	0.036	10.729	0.178	0.178	0.000	0.000	0.000	0.000

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