FMO DATABASE

FMODB ID: N1R3Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2838163.948325
FMO2-HF: Nuclear repulsion	2747549.925589
FMO2-HF: Total energy	-90614.022736
FMO2-MP2: Total energy	-90879.613296

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.
-2.076	1.416	0.255	-1.851	-1.894	0.007

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 : 0.071 / q_NPA : 0.034

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	0.014	-0.011	3.795	-3.209	-0.855	-0.009	-1.580	-0.765	0.007
4	A	4	GLY	0	-0.031	-0.005	4.551	0.172	0.309	-0.001	-0.019	-0.116	0.000
5	A	5	LEU	0	0.035	-0.002	4.968	0.089	0.125	-0.001	-0.003	-0.032	0.000
6	A	6	ASP	-1	-0.814	-0.902	7.872	-1.058	-1.058	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.898	-0.938	8.817	-0.563	-0.563	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.023	0.002	10.293	0.123	0.123	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.835	0.908	13.495	0.275	0.275	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.832	0.899	7.567	0.149	0.149	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.878	0.952	12.107	0.454	0.454	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.799	-0.897	13.378	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.043	-0.018	13.885	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.010	0.006	13.066	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.042	-0.001	15.158	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.921	-0.962	18.474	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.053	-0.036	16.561	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.056	0.043	17.870	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.004	0.015	20.447	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.064	-0.031	22.139	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.007	0.007	23.296	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.777	-0.841	23.702	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.042	-0.033	26.260	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	0.021	27.741	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.013	0.003	27.208	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.017	-0.005	22.805	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.931	-0.971	24.130	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.045	0.004	20.975	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.843	0.926	22.679	0.134	0.134	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.033	0.005	26.872	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.010	-0.014	28.076	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.039	-0.038	24.680	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.926	0.937	30.336	0.047	0.047	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.099	-0.055	31.999	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.000	-0.024	33.961	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.892	-0.908	36.301	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.861	-0.900	37.500	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.020	0.003	35.540	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.002	0.002	39.163	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.850	-0.916	35.581	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.011	-0.012	38.715	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.904	0.936	31.056	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.013	-0.004	37.223	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.057	-0.048	37.697	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.049	0.030	32.064	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.014	-0.007	32.741	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.063	-0.018	29.860	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.024	-0.019	23.271	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.025	-0.011	22.167	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.000	0.016	25.641	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.002	0.005	25.631	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.030	-0.042	30.194	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.029	-0.027	33.593	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.022	-0.001	36.774	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.026	0.006	30.542	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.030	0.033	32.924	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.778	-0.902	28.660	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.003	0.020	30.586	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.054	-0.028	32.777	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.861	-0.916	28.473	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.054	0.053	28.337	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.027	-0.025	30.443	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.014	-0.017	32.787	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.001	0.013	26.092	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.044	-0.058	30.481	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.070	-0.063	32.352	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.933	-0.962	31.390	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.075	-0.026	27.721	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLH	0	-0.100	-0.084	32.072	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.040	0.024	35.457	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.030	-0.016	38.303	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.027	0.040	36.757	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.042	-0.045	39.059	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.007	0.003	35.754	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.062	0.038	39.170	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.814	0.895	40.168	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.058	-0.061	40.696	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.024	0.038	36.690	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.052	-0.037	40.646	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.012	0.006	43.573	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.046	0.015	36.956	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.898	0.964	38.048	0.059	0.059	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.884	0.947	40.680	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.041	-0.028	40.630	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.037	0.046	36.095	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.024	0.030	38.315	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.127	-0.073	39.428	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.076	0.022	40.689	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.047	-0.015	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.037	0.003	42.946	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.040	-0.031	45.221	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.022	-0.010	45.982	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.019	0.009	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.030	0.019	44.508	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.035	0.007	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.053	-0.024	45.350	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.077	0.047	37.387	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.058	0.022	40.434	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.907	0.958	40.924	0.031	0.031	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.797	-0.886	41.237	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.038	0.024	32.098	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.019	0.009	36.780	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.090	-0.050	37.988	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.073	0.026	36.035	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.022	0.031	33.292	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.819	0.922	33.187	0.059	0.059	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.787	-0.837	34.246	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.009	0.004	29.754	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.032	0.014	29.362	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.012	0.007	30.016	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.067	-0.044	27.732	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.055	-0.041	22.246	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.039	0.024	25.179	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.029	0.008	26.249	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.005	0.015	21.756	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.766	-0.855	21.400	-0.218	-0.218	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.841	-0.927	22.144	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.846	0.916	18.795	0.188	0.188	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.809	-0.901	17.703	-0.274	-0.274	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.802	0.889	17.864	0.097	0.097	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.026	-0.011	19.608	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.004	-0.009	18.821	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.019	-0.022	11.749	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.850	-0.929	13.435	-0.413	-0.413	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.041	-0.024	13.185	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.000	0.016	13.951	0.043	0.043	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.019	0.001	8.183	0.080	0.080	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.014	-0.005	8.979	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.016	-0.014	9.649	0.149	0.149	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.033	0.013	8.936	0.134	0.134	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.864	0.921	3.966	2.447	2.622	-0.001	-0.022	-0.152	0.000
132	A	132	ALA	0	-0.033	0.006	6.429	0.520	0.520	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.751	-0.846	9.229	0.571	0.571	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.013	-0.017	6.283	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.070	-0.014	6.201	0.267	0.267	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.844	0.915	2.665	-2.123	-1.578	0.269	-0.197	-0.618	0.000
137	A	137	ALA	0	0.021	-0.006	4.766	-0.382	-0.389	-0.001	-0.005	0.013	0.000
138	A	138	LEU	0	-0.012	0.013	6.751	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.033	-0.004	8.666	-0.065	-0.065	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.033	-0.037	3.702	-0.500	-0.416	0.000	-0.016	-0.067	0.000
141	A	141	PHE	0	-0.005	0.006	9.318	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.024	0.009	12.080	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.083	-0.067	12.356	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.040	0.011	13.583	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.690	-0.826	15.281	0.044	0.044	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.020	0.002	17.326	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.060	-0.030	17.410	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	0.005	19.020	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.031	0.005	21.325	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.018	-0.005	22.298	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.048	0.038	23.018	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.001	-0.021	21.679	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.051	0.025	22.397	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.054	-0.051	22.548	0.015	0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.851	-0.906	24.866	0.048	0.048	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.082	-0.081	26.386	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.010	0.004	26.251	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.047	0.064	24.510	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.025	0.002	15.126	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.014	0.010	19.969	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.010	0.001	21.001	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.012	0.008	20.097	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.850	0.920	14.200	-0.245	-0.245	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.893	0.948	19.099	-0.184	-0.184	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.012	-0.022	21.840	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.069	0.047	18.171	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.010	0.000	15.344	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.758	0.898	19.439	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.900	0.959	21.916	-0.190	-0.190	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.003	0.004	17.899	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.895	0.948	16.595	-0.422	-0.422	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.037	0.025	11.799	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.027	0.026	8.596	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.001	0.010	9.740	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.029	-0.018	11.027	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.001	0.005	13.070	-0.112	-0.112	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.080	-0.034	14.028	-0.062	-0.062	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.749	-0.860	12.627	0.771	0.771	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.755	-0.865	7.220	1.470	1.470	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.002	-0.004	11.307	-0.097	-0.097	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.025	-0.027	13.859	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.066	-0.054	12.563	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.006	-0.006	10.318	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.009	-0.013	14.762	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.032	0.033	17.906	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.022	-0.024	16.131	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.005	0.000	16.396	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.807	-0.878	19.513	0.171	0.171	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.049	-0.015	21.237	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.800	0.874	19.794	-0.101	-0.101	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.866	0.906	22.371	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.034	-0.016	24.966	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.006	24.992	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	MET	0	0.015	0.016	24.885	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.036	-0.016	27.671	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.098	-0.039	30.253	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.883	-0.951	28.509	0.047	0.047	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.022	-0.017	32.234	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.062	-0.046	34.714	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.089	-0.024	31.448	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.795	-0.886	28.242	0.041	0.041	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.828	-0.882	29.119	0.058	0.058	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.030	-0.020	26.213	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.055	-0.038	25.340	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.872	0.872	21.479	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.003	0.008	20.629	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.851	-0.910	21.724	0.124	0.124	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.109	-0.078	24.244	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.789	-0.905	18.991	0.060	0.060	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.065	-0.040	16.441	0.042	0.042	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.754	0.838	17.076	-0.171	-0.171	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.024	0.003	19.043	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.022	0.004	14.699	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.035	-0.005	13.562	0.043	0.043	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.933	0.960	15.631	-0.143	-0.143	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.040	-0.005	16.813	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.018	0.015	14.048	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.032	-0.014	11.850	0.088	0.088	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.006	-0.016	8.277	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.841	-0.917	4.550	1.269	1.437	-0.001	-0.009	-0.157	0.000
221	A	221	LEU	0	-0.007	0.011	7.435	-0.165	-0.165	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.006	0.004	8.412	-0.164	-0.164	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.027	0.026	11.832	0.027	0.027	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.051	-0.026	15.655	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.030	0.018	14.389	0.025	0.025	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.905	0.951	18.473	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.006	-0.020	20.559	0.020	0.020	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.856	0.904	23.057	-0.054	-0.054	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.025	0.031	24.196	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.021	-0.012	26.726	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.005	0.009	29.750	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.891	-0.930	29.699	0.018	0.018	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.104	-0.068	27.272	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.054	0.044	23.932	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.026	-0.037	22.708	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.048	0.059	18.010	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.026	-0.049	19.629	0.019	0.019	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.044	0.050	17.118	-0.020	-0.020	0.000	0.000	0.000	0.000

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