FMO DATABASE

FMODB ID: 852GY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2588077.823268
FMO2-HF: Nuclear repulsion	2502658.413733
FMO2-HF: Total energy	-85419.409535
FMO2-MP2: Total energy	-85671.163295

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.
-2.539	0.371	0.721	-1.689	-1.94	-0.004

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 : -0.008 / 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	6	VAL	0	-0.037	-0.014	3.105	-0.103	1.502	0.051	-0.644	-1.011	0.001
4	A	7	LEU	0	0.033	0.025	4.909	0.022	0.069	-0.001	-0.010	-0.035	0.000
5	A	8	SER	0	0.013	-0.001	7.703	0.312	0.312	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.043	-0.023	9.957	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.095	0.029	12.972	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.998	1.000	15.275	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.956	-0.992	10.174	-0.190	-0.190	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.026	0.012	12.468	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.011	0.002	13.659	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.936	0.973	15.584	0.154	0.154	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.071	-0.023	12.022	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.039	-0.012	16.733	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.037	-0.021	19.662	0.025	0.025	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.873	-0.954	23.174	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.045	-0.013	26.966	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.864	-0.916	22.231	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.082	-0.041	25.043	0.022	0.022	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.009	-0.006	20.725	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.018	-0.002	21.969	0.019	0.019	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.002	0.012	21.213	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.005	-0.008	21.137	0.007	0.007	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.009	-0.012	22.380	0.005	0.005	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.067	-0.038	24.761	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.051	0.025	28.320	0.009	0.009	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.013	-0.002	28.028	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	31	CYS	0	-0.066	-0.016	26.510	0.014	0.014	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.027	-0.008	22.338	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.009	0.041	22.272	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.006	0.009	18.367	0.022	0.022	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.908	-0.964	20.083	0.086	0.086	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.000	-0.001	18.005	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.003	-0.018	14.842	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.034	-0.009	18.796	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.011	0.007	22.376	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.003	-0.004	19.000	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.024	0.009	20.071	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.813	0.898	22.390	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.944	-0.972	23.236	0.006	0.006	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.119	-0.064	20.082	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.015	0.004	23.749	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.036	0.010	23.587	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.951	0.959	26.172	0.087	0.087	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.934	-0.983	28.770	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.022	0.029	25.340	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.018	0.020	28.358	0.015	0.015	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.038	-0.030	26.594	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.010	0.003	26.322	0.009	0.009	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.002	-0.025	25.663	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.031	0.025	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.053	0.011	29.521	0.004	0.004	0.000	0.000	0.000	0.000
53	A	56	CYS	0	0.027	0.020	29.725	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.054	-0.010	29.809	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.006	0.004	30.390	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.921	-0.991	32.525	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.902	-0.931	33.170	0.022	0.022	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.007	-0.029	25.230	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.057	0.031	26.054	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.058	0.010	25.321	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.019	0.025	28.042	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.022	-0.003	27.149	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.027	0.030	25.273	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.014	0.014	29.443	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.033	-0.025	32.918	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.095	-0.047	29.171	0.006	0.006	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.920	0.959	32.768	0.023	0.023	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.025	0.031	26.143	0.007	0.007	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.037	-0.013	29.701	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	73	LYS	1	1.016	1.027	31.741	0.083	0.083	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.944	0.968	32.551	0.074	0.074	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.007	0.013	31.186	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.059	-0.018	30.920	0.002	0.002	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.039	0.014	30.863	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.085	-0.034	32.914	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.042	-0.027	34.543	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.033	0.022	34.735	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.028	0.002	36.067	0.002	0.002	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.930	-0.977	38.199	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.080	0.059	35.072	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	LYS	1	1.003	0.985	38.728	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.037	-0.024	36.605	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.012	-0.002	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.912	-0.973	38.738	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.907	0.961	40.223	0.020	0.020	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.054	-0.008	36.207	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.038	0.022	40.520	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.051	-0.026	41.659	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.063	-0.039	43.103	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	GLY	0	-0.080	-0.027	43.648	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.936	-0.973	39.641	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.014	0.006	34.714	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.890	-0.952	36.732	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.034	-0.028	36.412	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.915	-0.967	35.222	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.005	-0.013	35.695	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.010	0.000	33.903	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.014	0.005	35.869	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.086	0.027	32.591	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.004	0.004	32.574	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.006	-0.005	33.064	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.004	0.003	29.604	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.004	-0.008	28.351	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.893	-0.948	28.258	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.876	0.929	29.917	0.063	0.063	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.005	0.021	23.972	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.953	0.975	24.908	0.057	0.057	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.039	-0.012	25.682	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.001	0.003	26.473	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.042	0.017	22.568	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.099	-0.039	22.683	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.002	0.012	25.105	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.073	-0.029	26.823	0.009	0.009	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.033	0.007	30.198	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.010	-0.009	32.086	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.013	0.003	32.602	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.032	0.016	36.224	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.031	0.008	37.871	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.022	0.006	39.992	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.049	-0.025	38.927	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.037	0.013	41.482	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.002	0.002	43.384	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.017	-0.011	46.216	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.005	0.032	44.379	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	SER	0	0.070	0.011	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.030	-0.015	40.754	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.026	-0.018	42.363	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.915	-0.957	44.734	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	132	GLY	0	-0.017	-0.007	43.898	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.807	0.907	38.626	0.045	0.045	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.759	-0.862	41.617	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.020	-0.008	43.887	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.915	0.964	44.367	0.039	0.039	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.005	-0.006	46.753	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	PHE	0	-0.023	-0.014	43.033	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.020	0.008	47.590	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.000	-0.006	49.973	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.965	0.985	44.437	0.022	0.022	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.007	-0.001	47.562	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.034	-0.011	42.533	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.053	0.029	40.896	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.077	-0.031	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.801	-0.895	35.418	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.846	0.888	33.811	0.065	0.065	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.010	0.004	29.910	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.075	-0.041	26.762	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.020	-0.006	24.114	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.017	-0.001	23.037	0.015	0.015	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.854	-0.908	21.567	-0.215	-0.215	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.018	0.006	17.396	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.012	0.000	17.701	0.040	0.040	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.036	-0.015	16.830	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.012	-0.014	15.321	0.028	0.028	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.863	0.955	16.040	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.009	-0.030	14.233	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	159	TRP	0	-0.095	-0.058	16.350	0.023	0.023	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.890	0.940	13.593	-0.307	-0.307	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.072	0.032	9.309	-0.098	-0.098	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.733	-0.846	8.053	0.497	0.497	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.006	-0.003	2.446	-0.991	-0.627	0.522	-0.377	-0.509	0.000
161	A	164	MET	0	-0.004	-0.008	3.159	-2.030	-1.136	0.149	-0.658	-0.385	-0.005
162	A	165	GLY	0	-0.008	-0.015	5.642	-0.320	-0.320	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.005	0.005	7.998	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.008	0.007	10.898	0.100	0.100	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.065	0.036	13.510	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.000	-0.008	16.643	0.019	0.019	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.988	0.978	19.499	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.914	0.951	22.526	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	172	THR	0	0.059	0.016	25.626	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.017	0.015	22.876	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.958	0.995	21.929	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	175	ASN	0	-0.002	-0.007	22.836	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	176	PHE	0	0.094	0.020	24.413	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.015	-0.003	19.003	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.014	-0.013	18.758	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.018	-0.012	19.739	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.037	0.018	20.694	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.039	-0.028	15.761	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	182	MET	0	-0.063	-0.016	17.069	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.024	0.020	19.220	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	184	GLY	0	-0.024	-0.002	18.569	0.011	0.011	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.940	0.979	17.581	0.290	0.290	0.000	0.000	0.000	0.000
183	A	186	ILE	0	-0.027	-0.011	13.381	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.001	0.008	13.560	0.070	0.070	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.012	0.003	12.096	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.015	-0.005	10.992	0.077	0.077	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.772	-0.880	11.686	0.119	0.119	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.011	-0.013	11.902	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.833	-0.898	13.903	0.204	0.204	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.870	-0.939	13.894	0.473	0.473	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.014	-0.006	7.207	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.002	0.003	9.972	0.082	0.082	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.904	-0.963	7.465	1.326	1.326	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.057	-0.043	6.682	-0.239	-0.239	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.018	0.002	8.472	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.884	-0.940	11.780	0.364	0.364	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.148	-0.067	11.631	-0.061	-0.061	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.798	-0.895	14.535	0.119	0.119	0.000	0.000	0.000	0.000
199	A	202	PRO	0	-0.004	-0.022	16.048	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.920	-0.955	17.208	0.030	0.030	0.000	0.000	0.000	0.000
201	A	204	HIS	0	-0.163	-0.069	18.247	0.009	0.009	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.063	-0.022	12.987	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	206	HIS	0	-0.004	-0.008	16.876	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.068	-0.035	14.391	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	208	PRO	0	0.063	0.035	14.019	0.010	0.010	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.076	0.030	10.182	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.065	-0.024	10.705	-0.138	-0.138	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.004	-0.007	12.666	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.018	0.025	9.148	0.011	0.011	0.000	0.000	0.000	0.000
210	A	213	GLN	0	0.004	-0.010	9.226	-0.069	-0.069	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.025	0.018	7.604	-0.640	-0.640	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.004	0.003	6.666	0.201	0.201	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.006	0.000	8.415	0.146	0.146	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.023	0.011	10.804	0.006	0.006	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.013	0.001	12.739	-0.071	-0.071	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.002	0.016	16.382	0.038	0.038	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.009	-0.019	19.723	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.049	-0.039	21.384	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.896	-0.944	24.087	0.102	0.102	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.792	0.889	21.847	-0.148	-0.148	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.959	0.990	26.447	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.061	-0.031	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.938	-0.961	31.932	0.018	0.018	0.000	0.000	0.000	0.000
224	A	227	LYS	1	1.015	0.991	34.020	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.953	0.979	32.532	-0.062	-0.062	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.008	0.002	37.145	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.022	-0.019	38.354	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	GLN	0	0.023	0.017	40.899	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	232	GLN	0	0.008	0.008	42.864	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)