FMO DATABASE

FMODB ID: N91ZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2588901.625104
FMO2-HF: Nuclear repulsion	2503480.045619
FMO2-HF: Total energy	-85421.579484
FMO2-MP2: Total energy	-85673.153694

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.
-2.436	0.598	0.67	-1.742	-1.964	-0.005

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 : -0.012 / q_NPA : -0.017

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	-0.037	-0.016	3.111	-0.314	1.353	0.051	-0.691	-1.028	0.001
4	A	7	LEU	0	0.017	0.016	5.064	0.184	0.231	-0.001	-0.009	-0.036	0.000
5	A	8	SER	0	-0.007	-0.004	7.858	0.265	0.265	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.073	-0.053	10.101	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.072	0.015	13.125	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.999	1.002	15.432	-0.133	-0.133	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.881	-0.926	11.146	0.109	0.109	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.044	0.016	12.516	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.004	0.002	13.801	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.933	0.968	15.762	0.075	0.075	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.063	-0.025	12.113	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.035	-0.007	16.847	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.047	-0.029	19.398	0.024	0.024	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.810	-0.913	23.285	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.047	-0.012	27.078	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.851	-0.902	22.173	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.057	-0.023	25.023	0.019	0.019	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.006	-0.009	20.721	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.012	-0.004	22.017	0.016	0.016	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.001	0.012	21.216	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.010	0.003	21.137	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.003	-0.001	22.382	0.005	0.005	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.082	-0.043	24.763	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.053	0.027	28.323	0.008	0.008	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.007	-0.016	28.029	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	CYS	0	-0.059	-0.013	26.484	0.014	0.014	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.051	0.009	22.342	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.018	0.032	22.274	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.006	0.009	18.435	0.019	0.019	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.880	-0.942	20.086	0.096	0.096	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.026	0.013	18.066	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.038	0.008	14.632	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.033	-0.010	18.800	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.012	0.011	22.403	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.003	-0.001	19.141	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.007	0.003	19.952	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.855	0.921	22.539	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.969	-0.984	23.329	0.033	0.033	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.132	-0.070	20.595	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.010	0.008	23.888	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.042	0.004	23.792	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.853	0.901	26.303	0.072	0.072	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.825	-0.911	28.891	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.043	0.037	25.166	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.028	0.027	28.374	0.011	0.011	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.029	-0.029	26.666	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.002	0.001	26.486	0.007	0.007	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.005	-0.023	25.659	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.024	0.028	27.582	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.029	-0.002	29.526	0.004	0.004	0.000	0.000	0.000	0.000
53	A	56	CYS	0	0.023	0.014	29.728	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.043	-0.006	29.813	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.002	-0.001	30.393	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.861	-0.957	32.529	0.011	0.011	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.861	-0.897	33.367	0.036	0.036	0.000	0.000	0.000	0.000
58	A	61	TRP	0	0.024	-0.003	25.280	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.066	0.032	26.057	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.071	0.016	25.265	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.016	0.019	28.046	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.007	-0.004	27.090	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.050	0.025	25.153	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.004	0.013	29.454	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.024	-0.019	32.921	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.095	-0.046	29.261	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.917	0.960	32.917	0.012	0.012	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.015	0.013	26.498	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.046	-0.019	29.586	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.903	0.956	31.741	0.064	0.064	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.897	0.944	32.551	0.058	0.058	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.026	0.008	31.066	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.051	-0.025	30.884	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.037	0.013	30.865	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.055	-0.023	32.916	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.040	-0.021	34.552	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.020	0.021	34.738	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.000	0.002	36.071	0.002	0.002	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.886	-0.945	38.203	0.011	0.011	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.069	0.038	34.836	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.993	0.997	38.731	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.040	-0.026	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.027	0.003	34.844	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.893	-0.962	38.742	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.749	0.858	40.778	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.050	-0.020	36.179	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.027	0.018	40.453	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.025	-0.013	41.659	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.051	-0.025	43.155	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	GLY	0	-0.053	-0.014	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.841	-0.905	39.144	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.020	0.000	34.971	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.872	-0.942	36.614	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.032	-0.028	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.823	-0.907	35.341	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.003	-0.010	35.697	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.011	-0.006	34.140	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.008	0.002	35.871	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.064	0.017	32.491	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.007	0.002	32.575	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.002	-0.002	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.006	0.000	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.011	-0.006	28.352	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.827	-0.898	28.259	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.808	0.908	29.918	0.050	0.050	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.000	0.016	24.069	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.894	0.925	24.910	0.049	0.049	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.029	-0.009	25.682	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.009	0.009	26.474	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.030	0.010	22.569	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.108	-0.040	22.682	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.009	0.009	25.105	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.058	-0.027	26.821	0.008	0.008	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.033	0.012	30.197	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.011	-0.007	32.084	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.023	0.003	32.418	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.032	0.013	36.224	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.027	0.007	37.892	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.020	0.003	39.993	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.038	-0.017	38.788	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.032	0.011	41.483	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.005	-0.006	43.386	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.010	-0.004	46.217	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	THR	0	0.003	0.014	44.585	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	SER	0	0.073	0.028	45.972	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.013	-0.003	40.410	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.022	-0.012	42.365	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.884	-0.939	44.735	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	132	GLY	0	-0.028	-0.011	43.899	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.774	0.890	38.871	0.036	0.036	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.762	-0.849	41.635	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.024	-0.009	43.887	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.906	0.960	44.314	0.035	0.035	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.018	-0.011	46.753	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	PHE	0	-0.019	-0.011	42.819	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.025	0.011	47.590	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.003	-0.007	49.973	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.963	0.985	44.529	0.019	0.019	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.017	-0.002	47.653	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.036	-0.004	42.280	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.051	0.024	41.044	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.066	-0.029	38.048	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.771	-0.886	35.447	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.851	0.875	33.890	0.057	0.057	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.002	-0.001	29.910	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.085	-0.043	26.901	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.033	-0.002	23.362	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.015	0.005	23.035	0.013	0.013	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.832	-0.891	21.553	-0.193	-0.193	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.015	0.002	16.964	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.006	0.010	17.753	0.035	0.035	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.031	-0.019	16.811	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.001	-0.015	15.244	0.020	0.020	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.798	0.904	16.043	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.021	-0.026	14.192	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	159	TRP	0	-0.044	-0.039	16.352	0.021	0.021	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.830	0.892	13.477	-0.292	-0.292	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.067	0.028	9.388	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.723	-0.832	7.932	0.419	0.419	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.005	-0.005	2.473	-0.882	-0.480	0.470	-0.369	-0.504	-0.001
161	A	164	MET	0	-0.001	-0.011	3.159	-2.005	-1.087	0.150	-0.673	-0.396	-0.005
162	A	165	GLY	0	-0.009	-0.004	5.640	-0.288	-0.288	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.020	-0.018	7.998	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.004	0.011	10.898	0.094	0.094	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.041	0.033	13.511	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.049	0.003	16.644	0.021	0.021	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.989	0.984	19.501	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.912	0.948	22.528	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	172	THR	0	0.047	0.013	25.628	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.018	0.013	22.897	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.951	0.993	21.828	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	175	ASN	0	0.011	-0.004	22.838	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	176	PHE	0	0.082	0.022	24.414	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	ASN	0	0.004	0.011	18.994	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.032	-0.018	18.751	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	179	ILE	0	0.012	0.000	19.739	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.030	0.010	20.714	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.041	-0.027	15.742	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	182	MET	0	-0.060	-0.022	17.070	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.028	0.025	19.221	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	184	GLY	0	-0.025	-0.003	18.569	0.011	0.011	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.841	0.910	17.581	0.206	0.206	0.000	0.000	0.000	0.000
183	A	186	ILE	0	-0.032	-0.012	13.458	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.030	0.017	13.705	0.071	0.071	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.009	-0.008	11.970	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.007	0.000	10.983	0.063	0.063	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.759	-0.881	11.690	0.169	0.169	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.003	-0.003	11.865	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.874	-0.914	13.907	0.207	0.207	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.837	-0.907	13.897	0.395	0.395	0.000	0.000	0.000	0.000
191	A	194	ILE	0	0.003	-0.002	7.143	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.006	0.001	9.987	0.073	0.073	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.901	-0.960	7.462	1.171	1.171	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.065	-0.048	6.644	-0.203	-0.203	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.019	0.004	8.470	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.911	-0.948	11.777	0.325	0.325	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.123	-0.056	11.663	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.803	-0.903	14.534	0.091	0.091	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.013	-0.020	15.918	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.926	-0.955	17.206	0.019	0.019	0.000	0.000	0.000	0.000
201	A	204	HIS	0	-0.160	-0.067	18.363	0.007	0.007	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.063	-0.022	13.275	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	206	HIS	0	-0.056	-0.025	16.876	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.015	0.000	14.382	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	208	PRO	0	0.026	0.019	14.019	0.009	0.009	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.077	0.025	10.181	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.072	-0.032	10.705	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.011	-0.008	12.666	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.025	0.029	9.432	0.018	0.018	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.001	-0.015	9.228	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.000	0.010	7.610	-0.556	-0.556	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.003	-0.006	6.725	0.149	0.149	0.000	0.000	0.000	0.000
213	A	216	VAL	0	0.001	0.001	8.419	0.183	0.183	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.027	0.017	10.808	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.012	-0.001	12.743	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.015	0.009	16.386	0.030	0.030	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.030	-0.006	19.718	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.058	-0.041	21.387	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.885	-0.944	23.557	0.119	0.119	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.779	0.885	21.785	-0.158	-0.158	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.866	0.915	26.451	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.062	-0.035	29.436	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.882	-0.924	31.936	0.023	0.023	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.855	0.909	34.024	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.967	0.981	32.739	-0.064	-0.064	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.002	0.006	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.023	-0.021	38.413	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	GLN	0	0.016	0.012	40.902	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	232	GLN	0	0.014	0.012	42.867	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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