FMO DATABASE

FMODB ID: J38M9

Calculation Name: 1CHK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CHK

Chain ID: A

ChEMBL ID:

UniProt ID: P33665

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2849514.288815
FMO2-HF: Nuclear repulsion	2758899.446894
FMO2-HF: Total energy	-90614.841921
FMO2-MP2: Total energy	-90880.406178

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:ALA)

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

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.
-1.724	1.706	0.157	-1.692	-1.893	0.006

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / 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	ALA	0	0.019	-0.002	3.722	-2.551	-0.145	-0.001	-1.484	-0.920	0.006
4	A	4	GLY	0	0.004	0.015	4.565	-0.022	0.100	-0.001	-0.017	-0.104	0.000
5	A	5	LEU	0	-0.001	-0.016	5.075	0.070	0.104	-0.001	-0.002	-0.030	0.000
6	A	6	ASP	-1	-0.819	-0.905	7.672	-1.087	-1.087	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.891	-0.940	8.864	-0.366	-0.366	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.013	0.005	10.365	0.094	0.094	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.855	0.925	13.488	0.144	0.144	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.827	0.886	7.453	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.858	0.938	12.194	0.440	0.440	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.786	-0.879	13.726	-0.083	-0.083	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.036	-0.013	13.933	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.008	-0.001	13.422	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.045	0.008	15.518	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.908	-0.964	18.892	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.045	-0.027	16.754	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.047	0.045	17.901	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.003	0.008	20.551	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.071	-0.042	22.208	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.023	0.025	23.318	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.778	-0.858	23.855	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.046	-0.030	26.246	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.004	0.018	28.132	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.004	-0.004	27.322	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.009	0.009	22.592	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.892	-0.952	23.913	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.023	-0.009	21.125	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.805	0.905	22.761	0.094	0.094	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.012	0.003	27.121	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.016	-0.002	28.043	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.028	-0.033	24.677	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.929	0.948	30.197	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.102	-0.055	31.473	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.007	-0.018	33.809	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.882	-0.897	36.301	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.850	-0.917	37.846	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.020	0.014	35.488	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.002	0.000	39.084	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.843	-0.903	35.197	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.005	-0.003	38.593	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.875	0.907	30.786	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.009	0.011	36.922	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.070	-0.054	37.831	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.020	0.014	32.313	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.003	-0.012	32.548	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.031	-0.009	29.750	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.047	-0.037	23.283	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.021	-0.003	22.263	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.012	0.015	25.734	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.012	0.009	25.561	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.046	-0.039	30.026	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.013	-0.023	33.573	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.012	-0.001	36.723	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.009	-0.008	30.295	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.024	0.025	32.682	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.764	-0.894	28.247	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.029	0.003	30.260	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.049	-0.030	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.876	-0.909	28.436	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.048	0.039	28.166	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.015	-0.017	30.342	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.031	0.003	32.885	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.035	0.019	26.198	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.049	-0.059	30.696	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.071	-0.058	32.208	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.943	-0.971	31.687	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.060	-0.025	27.621	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLH	0	-0.090	-0.076	32.107	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.029	0.012	35.544	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.024	-0.006	38.531	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.003	0.014	36.708	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.024	-0.024	39.069	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.006	0.009	35.560	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.050	0.035	39.260	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.768	0.867	40.068	0.057	0.057	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.043	-0.048	40.717	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.019	0.028	36.824	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.024	-0.020	40.633	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.018	0.003	43.586	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.070	0.014	36.535	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.862	0.939	38.008	0.079	0.079	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.888	0.958	40.757	0.039	0.039	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.054	-0.018	40.024	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.055	0.034	36.105	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.005	0.024	37.689	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.098	-0.064	38.956	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.075	0.034	40.336	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.046	-0.015	41.836	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.056	0.010	42.860	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.061	-0.045	45.149	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.002	0.009	46.016	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.013	0.012	40.330	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.061	0.023	44.343	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.035	0.008	44.335	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.057	-0.018	45.426	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.088	0.048	37.141	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.004	40.632	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.932	0.964	40.792	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.769	-0.854	40.975	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.065	0.034	32.138	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.003	-0.002	36.717	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.091	-0.057	38.177	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.054	0.025	35.911	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.028	0.032	33.235	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.805	0.904	33.137	0.057	0.057	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.774	-0.830	34.024	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.006	-0.001	29.780	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.020	0.011	29.134	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.026	0.012	29.806	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.059	-0.040	27.847	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.036	-0.020	21.948	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.025	0.015	25.094	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.013	-0.009	26.253	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.009	-0.002	21.598	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.756	-0.856	21.264	-0.225	-0.225	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.814	-0.907	21.710	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.839	0.918	19.054	0.177	0.177	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.814	-0.905	17.518	-0.281	-0.281	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.760	0.841	17.764	0.136	0.136	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.031	-0.014	19.793	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.002	0.003	18.837	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.003	-0.011	11.527	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.825	-0.909	13.217	-0.467	-0.467	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.021	-0.012	13.111	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.009	0.017	13.862	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.018	-0.001	8.138	0.043	0.043	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.007	0.002	8.684	-0.150	-0.150	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.007	-0.010	9.803	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.018	0.004	8.785	0.083	0.083	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.820	0.899	4.168	2.416	2.565	-0.001	-0.016	-0.132	0.000
132	A	132	ALA	0	-0.031	-0.001	6.157	0.038	0.038	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.774	-0.858	8.901	0.285	0.285	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.001	-0.009	5.560	0.182	0.182	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.077	-0.019	5.972	0.778	0.778	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.817	0.892	2.753	-2.872	-2.366	0.163	-0.150	-0.520	0.000
137	A	137	ALA	0	0.034	0.005	5.037	-0.398	-0.407	-0.001	-0.003	0.013	0.000
138	A	138	LEU	0	-0.021	0.008	7.210	-0.138	-0.138	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.042	0.000	9.139	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.025	-0.037	3.792	-0.314	-0.241	0.000	-0.013	-0.059	0.000
141	A	141	PHE	0	0.018	0.010	9.426	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.009	0.009	12.371	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.083	-0.076	12.331	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.019	-0.003	13.685	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.681	-0.811	15.350	0.036	0.036	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.029	-0.007	17.527	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.064	-0.035	17.331	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.020	-0.004	19.241	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.022	0.029	21.483	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.009	-0.012	22.288	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.062	0.044	23.336	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.010	-0.015	21.280	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.054	0.020	22.415	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.072	-0.061	22.703	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.872	-0.927	24.893	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.069	-0.055	26.293	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.018	-0.019	26.172	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.032	0.040	24.090	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.009	-0.004	14.806	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.034	0.020	19.727	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.015	0.019	20.934	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.033	0.029	19.662	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.860	0.922	14.119	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.875	0.937	18.769	-0.078	-0.078	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.005	-0.027	21.303	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.072	0.053	17.931	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.031	-0.003	15.295	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.791	0.902	19.835	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.833	0.908	21.643	-0.156	-0.156	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.019	0.023	17.690	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.867	0.936	16.763	-0.316	-0.316	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.062	0.028	11.686	0.028	0.028	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.013	0.021	8.860	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.017	0.019	9.172	0.033	0.033	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.047	-0.023	10.490	-0.108	-0.108	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.008	0.000	12.900	-0.078	-0.078	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.031	-0.012	13.723	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.759	-0.850	12.595	0.827	0.827	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.736	-0.863	7.363	1.579	1.579	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.041	-0.041	11.325	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.028	-0.033	14.039	-0.097	-0.097	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.029	-0.027	12.690	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.008	0.011	10.178	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.002	0.000	14.660	-0.089	-0.089	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.027	0.021	18.148	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.023	-0.022	16.148	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.005	0.001	16.264	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.807	-0.872	19.481	0.164	0.164	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.055	-0.019	21.179	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.815	0.879	20.017	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.818	0.886	22.372	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.027	-0.021	24.991	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.021	24.902	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.016	-0.003	24.936	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.041	-0.012	27.686	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.098	-0.047	30.064	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.798	-0.887	28.025	0.019	0.019	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.035	-0.025	31.814	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.066	-0.044	34.562	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.043	0.000	31.025	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.807	-0.901	27.827	0.037	0.037	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.824	-0.885	29.330	0.066	0.066	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.039	-0.030	26.102	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.067	-0.040	25.210	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.859	0.872	21.870	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.021	0.010	20.770	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.835	-0.890	21.456	0.141	0.141	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.100	-0.079	23.923	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.772	-0.898	19.079	0.084	0.084	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.069	-0.034	16.504	0.043	0.043	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.767	0.829	16.748	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.045	-0.004	19.090	0.024	0.024	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.024	-0.001	14.537	0.027	0.027	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.031	0.000	13.472	0.059	0.059	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.923	0.956	15.438	-0.167	-0.167	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.042	-0.011	16.788	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.026	0.020	13.848	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.031	-0.004	11.865	0.164	0.164	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.016	-0.013	8.275	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.840	-0.908	4.603	1.962	2.111	-0.001	-0.007	-0.141	0.000
221	A	221	LEU	0	-0.006	0.011	7.326	-0.182	-0.182	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.002	-0.013	8.379	-0.181	-0.181	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.005	0.015	11.793	0.017	0.017	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.045	-0.013	15.489	0.012	0.012	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.007	0.012	14.151	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.913	0.941	18.242	-0.130	-0.130	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.003	-0.011	20.408	0.028	0.028	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.849	0.909	22.736	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.043	0.024	24.288	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.002	-0.024	26.864	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.013	0.002	29.936	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.858	-0.901	29.526	0.038	0.038	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.119	-0.067	27.551	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.013	0.010	24.050	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.030	-0.038	22.463	0.016	0.016	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.050	0.044	18.155	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ASN	0	0.005	-0.018	19.169	0.027	0.027	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.038	0.047	16.784	-0.004	-0.004	0.000	0.000	0.000	0.000

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