FMO DATABASE

FMODB ID: JL349

Calculation Name: 3CDK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDK

Chain ID: A

ChEMBL ID:

UniProt ID: P42315

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2591026.827494
FMO2-HF: Nuclear repulsion	2505604.285808
FMO2-HF: Total energy	-85422.541685
FMO2-MP2: Total energy	-85673.989366

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-3.895	-0.406	0.245	-1.919	-1.815	-0.003

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.013

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	6	VAL	0	-0.021	-0.004	3.216	-1.719	0.592	0.021	-1.213	-1.119	0.002
4	A	7	LEU	0	-0.007	0.003	4.548	-0.820	-0.768	-0.001	-0.013	-0.037	0.000
5	A	8	SER	0	-0.025	-0.039	7.394	0.275	0.275	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.041	-0.045	9.437	0.077	0.077	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.056	0.016	12.507	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.925	0.958	14.708	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.851	-0.874	10.320	-0.177	-0.177	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.039	0.015	12.076	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.005	-0.003	13.494	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.881	0.942	16.060	0.160	0.160	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.031	-0.017	12.236	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.039	-0.003	16.918	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.051	-0.032	19.216	0.014	0.014	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.816	-0.911	23.330	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.007	0.001	27.084	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.854	-0.915	22.211	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.065	-0.031	25.289	0.017	0.017	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.005	-0.007	21.344	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.004	0.005	22.126	0.015	0.015	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.012	0.005	21.670	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.003	0.016	21.817	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.017	-0.001	23.120	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.089	-0.048	25.621	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.033	0.023	29.264	0.006	0.006	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.009	-0.006	28.803	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	CYS	0	-0.086	-0.030	27.715	0.015	0.015	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.038	-0.001	23.370	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.025	0.040	22.958	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.010	0.009	19.066	0.019	0.019	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.828	-0.911	20.478	0.103	0.103	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.014	-0.004	18.241	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.007	0.011	14.753	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.040	-0.014	18.542	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.004	-0.004	22.089	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.015	-0.017	18.621	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.012	-0.001	19.383	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.835	0.938	22.039	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.884	-0.939	22.602	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.105	-0.051	20.537	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.028	-0.002	23.764	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.036	0.001	23.175	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.862	0.897	26.324	0.070	0.070	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.813	-0.900	28.742	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.007	0.030	25.266	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.026	0.008	28.269	0.010	0.010	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.007	-0.004	26.831	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.010	-0.014	26.540	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	SER	0	0.004	-0.014	26.220	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.023	0.024	28.035	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.016	-0.009	30.143	0.004	0.004	0.000	0.000	0.000	0.000
53	A	56	CYS	0	0.021	0.027	30.349	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.013	0.002	30.320	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.003	-0.010	31.072	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.844	-0.943	32.649	0.015	0.015	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.841	-0.889	33.122	0.032	0.032	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.030	-0.041	25.374	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.062	0.034	26.331	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.055	0.014	25.742	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.032	0.021	28.011	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.011	0.001	26.859	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.062	0.027	24.876	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.003	0.018	29.202	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.032	-0.018	32.751	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.086	-0.060	28.796	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.831	0.903	32.376	0.014	0.014	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.010	0.008	25.847	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.043	-0.018	29.433	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.872	0.946	31.422	0.053	0.053	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.889	0.936	32.550	0.037	0.037	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.011	0.006	31.715	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.025	-0.013	30.886	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.014	0.007	31.114	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.048	-0.031	33.262	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.054	-0.019	35.026	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.022	0.023	35.368	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.027	0.010	36.112	0.002	0.002	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.839	-0.917	38.299	0.022	0.022	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.010	0.016	35.081	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.973	0.973	38.822	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.050	-0.026	36.646	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.044	0.009	35.303	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.850	-0.930	38.910	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.741	0.846	40.743	0.009	0.009	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.052	-0.027	35.920	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.009	0.007	40.637	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.009	-0.011	41.881	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.063	-0.028	43.403	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	GLY	0	-0.015	0.000	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.797	-0.852	39.397	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.015	-0.003	35.022	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.899	-0.949	36.606	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.007	-0.025	36.482	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.815	-0.884	35.306	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.004	-0.001	35.804	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.008	-0.005	34.489	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.002	-0.005	36.072	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.026	0.005	33.046	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.015	0.008	32.849	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.007	0.002	33.096	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.023	0.017	30.303	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.005	0.002	28.713	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.824	-0.897	28.297	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.765	0.871	29.702	0.020	0.020	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.019	0.019	24.455	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.867	0.910	24.979	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.028	-0.015	25.619	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.021	0.010	26.429	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.019	0.004	22.389	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.094	-0.035	22.301	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.002	0.012	24.872	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.059	-0.025	26.449	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.024	0.008	29.871	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.015	-0.008	31.850	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.042	-0.001	32.655	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.025	0.006	35.975	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.019	0.013	37.972	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.022	0.001	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.056	-0.027	38.822	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.072	0.015	40.764	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.027	-0.003	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.001	0.009	46.408	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.016	-0.013	45.146	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	SER	0	0.049	0.025	46.403	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.025	0.017	40.367	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.038	-0.016	42.155	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.868	-0.945	44.356	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	132	GLY	0	-0.038	-0.011	43.766	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.788	0.898	39.014	0.015	0.015	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.744	-0.843	41.729	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.014	-0.014	43.827	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.871	0.939	44.515	0.012	0.012	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.003	0.003	46.861	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	PHE	0	-0.005	-0.005	42.481	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.023	0.010	47.463	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.008	0.009	49.542	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.944	0.972	44.577	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.019	0.003	47.962	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.033	-0.009	42.549	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.027	0.006	41.516	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.036	-0.004	37.942	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.775	-0.887	35.751	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.845	0.874	33.958	0.032	0.032	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.003	0.007	29.939	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.073	-0.040	26.942	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.019	0.004	23.029	0.005	0.005	0.000	0.000	0.000	0.000
148	A	151	GLY	0	-0.001	-0.001	22.770	0.005	0.005	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.825	-0.898	21.537	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.014	0.001	17.073	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.029	-0.002	17.766	0.025	0.025	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.007	0.005	16.968	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.015	-0.003	15.907	0.011	0.011	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.768	0.868	17.002	-0.157	-0.157	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.014	-0.011	15.094	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	159	TRP	0	-0.068	-0.047	17.257	0.006	0.006	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.836	0.888	14.160	-0.397	-0.397	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.051	0.025	10.010	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.692	-0.834	8.001	0.814	0.814	0.000	0.000	0.000	0.000
160	A	163	THR	0	0.008	-0.002	3.288	-0.775	-0.453	0.022	-0.118	-0.227	0.000
161	A	164	MET	0	-0.009	-0.012	3.041	-1.214	-0.410	0.203	-0.575	-0.432	-0.005
162	A	165	GLY	0	0.006	0.018	5.483	-0.485	-0.485	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.051	-0.039	8.142	-0.233	-0.233	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.011	0.002	11.084	0.107	0.107	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.040	0.025	13.901	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.058	0.018	17.248	0.016	0.016	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.973	0.981	20.285	-0.186	-0.186	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.943	0.957	23.537	-0.118	-0.118	0.000	0.000	0.000	0.000
169	A	172	THR	0	0.061	0.017	26.145	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.039	0.025	23.703	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.929	0.983	22.250	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	175	ASN	0	-0.010	-0.017	23.330	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	176	PHE	0	0.058	0.019	24.906	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	ASN	0	0.008	0.013	19.539	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.025	-0.006	19.175	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	179	ILE	0	0.012	-0.006	19.903	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.018	0.004	20.954	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.013	-0.004	15.938	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	182	MET	0	-0.050	-0.019	17.260	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.023	0.025	19.396	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.005	0.008	18.508	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.796	0.904	17.620	0.158	0.158	0.000	0.000	0.000	0.000
183	A	186	ILE	0	-0.028	-0.022	13.794	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.018	0.013	13.988	0.043	0.043	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.035	-0.020	12.279	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.008	-0.006	11.762	0.029	0.029	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.759	-0.876	12.407	0.227	0.227	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.026	-0.012	12.732	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.870	-0.920	14.722	0.232	0.232	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.837	-0.897	14.378	0.455	0.455	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.004	-0.013	7.700	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.006	0.017	10.620	0.008	0.008	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.906	-0.965	7.851	1.312	1.312	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.067	-0.045	6.754	-0.252	-0.252	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.021	0.005	8.615	-0.086	-0.086	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.931	-0.959	12.209	0.366	0.366	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.124	-0.053	11.707	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.816	-0.916	14.585	0.181	0.181	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.039	-0.002	16.054	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.919	-0.949	17.386	0.107	0.107	0.000	0.000	0.000	0.000
201	A	204	HIS	0	-0.130	-0.061	18.735	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.074	-0.016	13.491	0.003	0.003	0.000	0.000	0.000	0.000
203	A	206	HIS	0	-0.080	-0.043	17.081	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.001	-0.003	14.921	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	208	PRO	0	0.031	0.027	13.559	0.040	0.040	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.055	0.011	9.609	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.058	-0.025	10.073	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.028	-0.012	12.318	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.029	0.010	10.012	0.027	0.027	0.000	0.000	0.000	0.000
210	A	213	GLN	0	0.022	0.017	9.218	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.014	0.009	7.912	-0.493	-0.493	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.011	0.007	7.423	0.163	0.163	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.004	0.002	8.409	0.043	0.043	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.021	0.012	10.740	0.007	0.007	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.010	-0.005	12.868	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.003	0.018	16.624	0.025	0.025	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.034	0.012	19.982	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.020	-0.025	21.684	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.852	-0.920	23.465	0.109	0.109	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.762	0.865	22.824	-0.188	-0.188	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.881	0.925	27.142	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.062	-0.043	30.111	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.847	-0.907	32.331	0.038	0.038	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.850	0.893	34.394	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.948	0.983	33.028	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.009	0.006	37.656	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.035	-0.021	38.936	0.004	0.004	0.000	0.000	0.000	0.000
228	A	231	GLN	0	0.010	0.005	41.441	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	232	GLN	0	0.011	0.016	43.618	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)