FMO DATABASE

FMODB ID: R9J38

Calculation Name: 3ZSF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZSF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F9M1

Base Structure: X-ray

Registration Date: 2023-09-20

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2669764.077611
FMO2-HF: Nuclear repulsion	2582038.705161
FMO2-HF: Total energy	-87725.372449
FMO2-MP2: Total energy	-87986.198027

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:39:GLY)

Summations of interaction energy for fragment #1(A:39: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.
-2.315	0.302	0.309	-1.217	-1.71	0.006

Interaction energy analysis for fragmet #1(A:39:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.011

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	41	LEU	0	0.033	0.006	3.828	1.362	2.016	0.000	-0.366	-0.288	0.001
4	A	42	ILE	0	0.024	0.014	6.644	0.586	0.586	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.896	-0.943	3.267	-0.078	0.374	0.030	-0.128	-0.355	-0.001
6	A	44	ARG	1	0.773	0.875	3.101	-1.570	-0.059	0.279	-0.723	-1.067	0.006
7	A	45	ILE	0	-0.022	-0.005	5.590	-0.256	-0.256	0.000	0.000	0.000	0.000
8	A	46	ASN	0	0.015	-0.014	8.278	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	47	ASN	0	-0.042	-0.013	5.419	-0.487	-0.487	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.769	0.891	8.518	-0.579	-0.579	0.000	0.000	0.000	0.000
11	A	49	GLY	0	0.051	0.037	7.048	0.065	0.065	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.024	-0.024	6.997	-0.610	-0.610	0.000	0.000	0.000	0.000
13	A	51	VAL	0	0.013	0.020	7.256	0.243	0.243	0.000	0.000	0.000	0.000
14	A	52	THR	0	-0.054	-0.033	9.089	-0.090	-0.090	0.000	0.000	0.000	0.000
15	A	53	VAL	0	0.012	-0.003	11.429	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	54	GLY	0	-0.001	0.003	14.979	0.010	0.010	0.000	0.000	0.000	0.000
17	A	55	THR	0	-0.037	-0.068	17.506	0.010	0.010	0.000	0.000	0.000	0.000
18	A	56	GLU	-1	-0.814	-0.912	21.096	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.010	0.010	24.261	0.002	0.002	0.000	0.000	0.000	0.000
20	A	58	THR	0	-0.050	-0.032	25.568	0.003	0.003	0.000	0.000	0.000	0.000
21	A	59	TYR	0	0.043	0.023	28.440	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	60	ALA	0	-0.017	0.009	29.923	0.004	0.004	0.000	0.000	0.000	0.000
23	A	61	PRO	0	-0.015	0.002	32.110	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	62	PHE	0	0.035	0.010	27.789	0.007	0.007	0.000	0.000	0.000	0.000
25	A	63	THR	0	-0.009	-0.011	23.639	0.010	0.010	0.000	0.000	0.000	0.000
26	A	64	TYR	0	-0.018	0.007	26.495	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	65	HIS	1	0.783	0.846	25.170	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	66	ASP	-1	-0.803	-0.905	29.245	0.054	0.054	0.000	0.000	0.000	0.000
29	A	67	LYS	1	0.871	0.904	31.800	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	68	ASP	-1	-0.873	-0.910	31.714	0.055	0.055	0.000	0.000	0.000	0.000
31	A	69	GLY	0	-0.005	-0.001	29.951	0.002	0.002	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.914	0.986	25.327	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	71	LEU	0	-0.023	0.013	21.190	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	72	THR	0	0.014	-0.031	24.936	0.013	0.013	0.000	0.000	0.000	0.000
35	A	73	GLY	0	0.022	0.006	26.567	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	74	TYR	0	-0.025	-0.018	26.721	0.010	0.010	0.000	0.000	0.000	0.000
37	A	75	ASP	-1	-0.717	-0.808	23.633	0.014	0.014	0.000	0.000	0.000	0.000
38	A	76	VAL	0	-0.021	0.006	21.587	0.009	0.009	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.829	-0.913	22.036	0.125	0.125	0.000	0.000	0.000	0.000
40	A	78	VAL	0	0.026	0.014	22.382	0.015	0.015	0.000	0.000	0.000	0.000
41	A	79	THR	0	-0.026	-0.019	17.526	0.010	0.010	0.000	0.000	0.000	0.000
42	A	80	ARG	1	0.779	0.878	18.627	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	81	ALA	0	0.039	0.032	19.986	0.027	0.027	0.000	0.000	0.000	0.000
44	A	82	VAL	0	0.015	0.007	17.036	0.012	0.012	0.000	0.000	0.000	0.000
45	A	83	ALA	0	-0.060	-0.039	15.575	0.027	0.027	0.000	0.000	0.000	0.000
46	A	84	GLU	-1	-0.937	-0.975	16.390	0.250	0.250	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.967	0.996	18.895	-0.141	-0.141	0.000	0.000	0.000	0.000
48	A	86	LEU	0	-0.043	-0.012	13.721	0.008	0.008	0.000	0.000	0.000	0.000
49	A	87	GLY	0	0.008	0.013	14.018	0.084	0.084	0.000	0.000	0.000	0.000
50	A	88	VAL	0	-0.061	-0.007	10.676	0.111	0.111	0.000	0.000	0.000	0.000
51	A	89	LYS	1	0.914	0.968	11.702	-0.689	-0.689	0.000	0.000	0.000	0.000
52	A	90	VAL	0	0.003	-0.009	11.956	0.068	0.068	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.926	-0.978	11.555	0.322	0.322	0.000	0.000	0.000	0.000
54	A	92	PHE	0	0.016	0.003	14.158	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	93	LYS	1	0.892	0.953	12.367	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.801	-0.886	17.322	0.018	0.018	0.000	0.000	0.000	0.000
57	A	95	THR	0	-0.010	-0.002	19.757	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	96	GLN	0	0.044	0.014	22.324	0.007	0.007	0.000	0.000	0.000	0.000
59	A	97	TRP	0	0.067	0.027	24.179	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	98	ASP	-1	-0.894	-0.957	24.190	-0.094	-0.094	0.000	0.000	0.000	0.000
61	A	99	SER	0	-0.093	-0.043	21.932	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	100	MET	0	-0.030	0.009	19.853	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	101	MET	0	0.053	0.030	19.090	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.020	-0.003	19.401	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	103	GLY	0	0.005	-0.013	17.469	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	104	LEU	0	0.014	0.026	14.102	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.960	1.001	14.690	0.164	0.164	0.000	0.000	0.000	0.000
68	A	106	ALA	0	-0.115	-0.056	15.820	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	107	GLY	0	0.024	0.017	11.790	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	108	ARG	1	0.889	0.946	10.818	0.186	0.186	0.000	0.000	0.000	0.000
71	A	109	PHE	0	-0.034	-0.030	11.193	0.065	0.065	0.000	0.000	0.000	0.000
72	A	110	ASP	-1	-0.738	-0.847	8.082	-0.379	-0.379	0.000	0.000	0.000	0.000
73	A	111	VAL	0	-0.017	-0.004	11.049	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.026	-0.005	14.503	0.016	0.016	0.000	0.000	0.000	0.000
75	A	113	ALA	0	0.020	0.009	17.987	0.005	0.005	0.000	0.000	0.000	0.000
76	A	114	ASN	0	-0.022	-0.024	20.656	0.012	0.012	0.000	0.000	0.000	0.000
77	A	115	GLN	0	-0.016	-0.025	24.034	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	116	VAL	0	0.029	0.032	22.958	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	117	GLY	0	0.065	0.022	25.478	0.003	0.003	0.000	0.000	0.000	0.000
80	A	118	LEU	0	-0.086	-0.048	22.933	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	119	THR	0	0.070	0.027	26.916	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	120	SER	0	-0.038	-0.004	29.705	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	121	PRO	0	0.093	0.036	28.868	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	122	GLU	-1	-0.908	-0.955	28.458	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.921	0.942	24.776	0.094	0.094	0.000	0.000	0.000	0.000
86	A	124	GLN	0	-0.006	0.006	24.121	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	125	ALA	0	-0.014	0.005	23.957	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	126	THR	0	-0.071	-0.040	21.484	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	127	PHE	0	-0.053	-0.027	18.185	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.801	-0.899	18.094	-0.181	-0.181	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.837	0.907	19.695	0.048	0.048	0.000	0.000	0.000	0.000
92	A	130	SER	0	-0.035	-0.016	19.427	0.001	0.001	0.000	0.000	0.000	0.000
93	A	131	GLU	-1	-0.883	-0.953	21.149	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	132	PRO	0	-0.078	-0.042	23.756	0.006	0.006	0.000	0.000	0.000	0.000
95	A	133	TYR	0	-0.041	-0.060	22.004	0.007	0.007	0.000	0.000	0.000	0.000
96	A	134	SER	0	-0.048	-0.027	26.603	0.006	0.006	0.000	0.000	0.000	0.000
97	A	135	TRP	0	0.028	0.017	29.695	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	136	SER	0	0.019	0.003	32.665	0.005	0.005	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.054	0.021	35.087	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	138	ALA	0	-0.045	-0.003	38.149	0.002	0.002	0.000	0.000	0.000	0.000
101	A	139	VAL	0	0.004	0.009	41.577	0.002	0.002	0.000	0.000	0.000	0.000
102	A	140	LEU	0	-0.019	-0.011	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	141	VAL	0	-0.018	-0.003	46.377	0.002	0.002	0.000	0.000	0.000	0.000
104	A	142	ALA	0	0.058	0.027	49.061	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	143	HIS	0	-0.004	-0.003	52.621	0.001	0.001	0.000	0.000	0.000	0.000
106	A	144	ASN	0	0.025	0.012	53.337	0.000	0.000	0.000	0.000	0.000	0.000
107	A	145	ASP	-1	-0.898	-0.954	55.564	0.003	0.003	0.000	0.000	0.000	0.000
108	A	146	SER	0	-0.006	0.014	55.757	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	147	ASN	0	-0.016	-0.014	57.183	0.000	0.000	0.000	0.000	0.000	0.000
110	A	148	ILE	0	0.005	0.002	53.861	0.000	0.000	0.000	0.000	0.000	0.000
111	A	149	LYS	1	0.889	0.931	53.106	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	SER	0	-0.031	-0.012	51.081	0.000	0.000	0.000	0.000	0.000	0.000
113	A	151	ILE	0	0.046	0.016	47.550	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	ALA	0	0.004	0.000	51.375	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	ASP	-1	-0.817	-0.903	54.841	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	154	ILE	0	0.022	-0.003	51.513	0.000	0.000	0.000	0.000	0.000	0.000
117	A	155	LYS	1	0.946	0.992	55.663	0.012	0.012	0.000	0.000	0.000	0.000
118	A	156	GLY	0	-0.043	-0.034	57.432	0.001	0.001	0.000	0.000	0.000	0.000
119	A	157	VAL	0	-0.041	0.009	56.858	0.000	0.000	0.000	0.000	0.000	0.000
120	A	158	LYS	1	0.894	0.955	57.326	0.006	0.006	0.000	0.000	0.000	0.000
121	A	159	THR	0	0.040	0.010	51.675	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.021	0.019	51.846	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	161	GLN	0	-0.010	0.019	46.994	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	SER	0	0.048	0.048	46.264	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.030	-0.015	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.024	-0.006	46.263	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	SER	0	-0.019	0.019	43.402	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	166	ASN	0	0.076	0.005	38.838	0.000	0.000	0.000	0.000	0.000	0.000
129	A	167	TYR	0	0.029	-0.001	38.804	0.000	0.000	0.000	0.000	0.000	0.000
130	A	168	GLY	0	0.022	0.025	44.800	0.001	0.001	0.000	0.000	0.000	0.000
131	A	169	GLU	-1	-0.958	-0.976	45.661	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	170	LYS	1	0.999	0.998	40.467	0.022	0.022	0.000	0.000	0.000	0.000
133	A	171	ALA	0	0.032	0.013	47.178	0.001	0.001	0.000	0.000	0.000	0.000
134	A	172	LYS	1	0.927	0.963	50.289	0.021	0.021	0.000	0.000	0.000	0.000
135	A	173	ALA	0	-0.009	0.010	49.359	0.001	0.001	0.000	0.000	0.000	0.000
136	A	174	ALA	0	-0.024	-0.009	50.735	0.000	0.000	0.000	0.000	0.000	0.000
137	A	175	GLY	0	-0.036	-0.029	52.554	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	ALA	0	0.009	0.032	53.697	0.001	0.001	0.000	0.000	0.000	0.000
139	A	177	GLN	0	0.009	-0.007	55.625	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	178	LEU	0	-0.035	-0.013	51.399	0.001	0.001	0.000	0.000	0.000	0.000
141	A	179	VAL	0	-0.036	-0.022	54.432	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	PRO	0	-0.016	-0.015	52.897	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	VAL	0	-0.033	-0.010	49.280	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	ASP	-1	-0.843	-0.940	47.623	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	183	GLY	0	-0.044	-0.032	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	184	LEU	0	0.007	0.013	42.261	0.001	0.001	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.077	0.059	45.546	0.001	0.001	0.000	0.000	0.000	0.000
148	A	186	GLN	0	0.066	0.030	47.436	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	SER	0	-0.072	-0.045	48.012	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.045	0.004	46.631	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	THR	0	0.039	0.029	50.757	0.001	0.001	0.000	0.000	0.000	0.000
152	A	190	LEU	0	-0.042	-0.029	53.351	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	ILE	0	-0.035	-0.009	51.327	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	GLU	-1	-0.953	-0.971	52.061	0.004	0.004	0.000	0.000	0.000	0.000
155	A	193	GLN	0	-0.081	-0.051	56.238	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.895	0.961	58.472	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	ARG	1	0.908	0.961	58.813	0.004	0.004	0.000	0.000	0.000	0.000
158	A	196	ALA	0	-0.051	-0.034	55.287	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	ASP	-1	-0.877	-0.933	56.835	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	198	ALA	0	-0.038	-0.025	52.291	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	THR	0	-0.042	-0.044	47.780	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	LEU	0	0.017	0.009	45.928	0.001	0.001	0.000	0.000	0.000	0.000
163	A	201	ASN	0	-0.011	-0.015	41.551	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.794	-0.891	36.657	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	203	GLU	-1	-0.842	-0.933	37.574	0.007	0.007	0.000	0.000	0.000	0.000
166	A	204	LEU	0	0.004	0.002	32.653	0.003	0.003	0.000	0.000	0.000	0.000
167	A	205	ALA	0	0.024	0.016	36.765	0.003	0.003	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.018	-0.020	38.349	0.002	0.002	0.000	0.000	0.000	0.000
169	A	207	LEU	0	-0.024	-0.009	37.975	0.002	0.002	0.000	0.000	0.000	0.000
170	A	208	ASP	-1	-0.815	-0.902	36.765	0.015	0.015	0.000	0.000	0.000	0.000
171	A	209	TYR	0	-0.009	-0.008	38.798	0.001	0.001	0.000	0.000	0.000	0.000
172	A	210	LEU	0	-0.018	-0.026	42.098	0.001	0.001	0.000	0.000	0.000	0.000
173	A	211	LYS	1	0.907	0.978	37.451	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	212	LYS	1	0.813	0.897	36.119	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	213	ASN	0	-0.063	-0.015	42.740	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	PRO	0	0.049	0.029	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	215	ASN	0	-0.053	-0.041	47.929	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	ALA	0	-0.021	-0.001	48.572	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	217	GLY	0	0.071	0.033	50.638	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	218	VAL	0	-0.039	-0.025	49.195	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	LYS	1	0.927	0.958	49.019	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	220	ILE	0	0.020	0.010	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	VAL	0	-0.052	-0.031	47.689	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	TRP	0	0.027	0.011	45.114	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	SER	0	-0.037	-0.025	42.352	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	ALA	0	0.020	0.014	41.064	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	PRO	0	0.026	0.020	41.729	0.002	0.002	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.008	-0.016	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	227	ASP	-1	-0.896	-0.945	37.349	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	228	GLU	-1	-0.991	-1.000	38.485	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	229	LYS	1	0.799	0.917	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	230	VAL	0	-0.011	-0.012	31.044	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	231	GLY	0	0.019	0.004	29.914	0.004	0.004	0.000	0.000	0.000	0.000
194	A	232	SER	0	-0.033	-0.032	26.387	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	233	GLY	0	0.029	0.014	23.554	0.012	0.012	0.000	0.000	0.000	0.000
196	A	234	LEU	0	-0.022	0.003	17.326	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	235	ILE	0	-0.003	0.016	19.021	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	236	VAL	0	0.036	0.007	14.084	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	237	ASN	0	-0.006	-0.039	12.941	0.070	0.070	0.000	0.000	0.000	0.000
200	A	238	LYS	1	0.883	0.954	15.339	0.182	0.182	0.000	0.000	0.000	0.000
201	A	239	GLY	0	0.012	0.011	14.692	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	240	ASN	0	-0.028	-0.015	10.444	-0.211	-0.211	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.856	-0.932	13.161	-0.148	-0.148	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.919	-0.965	11.772	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	243	ALA	0	-0.014	-0.017	10.869	0.071	0.071	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.032	0.016	12.739	0.067	0.067	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.016	0.023	16.303	0.036	0.036	0.000	0.000	0.000	0.000
208	A	246	LYS	1	0.934	0.973	12.571	-0.181	-0.181	0.000	0.000	0.000	0.000
209	A	247	PHE	0	0.031	0.013	12.750	0.022	0.022	0.000	0.000	0.000	0.000
210	A	248	SER	0	0.046	0.020	17.425	0.006	0.006	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.073	-0.031	19.208	0.002	0.002	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.027	0.016	18.439	0.004	0.004	0.000	0.000	0.000	0.000
213	A	251	ILE	0	-0.023	-0.011	20.493	0.001	0.001	0.000	0.000	0.000	0.000
214	A	252	ASN	0	0.011	-0.008	23.043	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	253	GLU	-1	-0.935	-0.973	21.223	0.151	0.151	0.000	0.000	0.000	0.000
216	A	254	LEU	0	-0.032	-0.010	22.378	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	255	LYS	1	0.871	0.946	26.059	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.036	-0.006	28.548	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	257	ASP	-1	-0.831	-0.889	27.092	0.102	0.102	0.000	0.000	0.000	0.000
220	A	258	GLY	0	0.036	0.003	30.178	0.002	0.002	0.000	0.000	0.000	0.000
221	A	259	THR	0	-0.063	-0.057	26.618	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	260	LEU	0	0.057	0.026	25.857	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	261	LYS	1	0.991	1.009	29.585	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	262	LYS	1	0.806	0.909	30.374	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	263	LEU	0	0.039	0.013	26.554	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	264	GLY	0	0.016	0.008	31.000	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.901	-0.962	33.331	0.030	0.030	0.000	0.000	0.000	0.000
228	A	266	GLN	0	-0.045	-0.012	31.298	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	PHE	0	-0.049	-0.036	29.379	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	268	PHE	0	-0.038	-0.035	31.727	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	269	GLY	0	-0.042	0.002	36.800	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	270	LYS	1	0.888	0.950	37.450	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	271	ASP	-1	-0.793	-0.866	33.835	0.036	0.036	0.000	0.000	0.000	0.000
234	A	272	ILE	0	-0.003	0.002	31.263	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	273	SER	0	-0.049	-0.057	30.162	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	274	VAL	0	-0.028	-0.022	31.615	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	275	GLN	0	0.011	0.021	33.528	-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:39:GLY)