FMO DATABASE

FMODB ID: GN9J1

Calculation Name: 4E72-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E72

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUJ3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2580195.628954
FMO2-HF: Nuclear repulsion	2492914.14373
FMO2-HF: Total energy	-87281.485223
FMO2-MP2: Total energy	-87539.021334

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:26:GLY)

Summations of interaction energy for fragment #1(A:26: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.
-8.453	-4.067	3.37	-4.056	-3.701	-0.031

Interaction energy analysis for fragmet #1(A:26:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.020

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	28	ASP	-1	-0.919	-0.969	3.856	-1.774	-0.645	-0.001	-0.502	-0.627	0.001
4	A	29	ASP	-1	-0.915	-0.937	2.336	-9.680	-6.679	3.369	-3.380	-2.990	-0.032
5	A	30	PRO	0	-0.057	-0.026	4.538	0.396	0.335	-0.001	-0.019	0.081	0.000
6	A	31	LEU	0	-0.001	-0.013	5.117	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.014	0.009	5.839	0.011	0.011	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.081	-0.058	9.113	0.166	0.166	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.889	-0.940	12.470	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	35	ARG	1	0.803	0.866	15.915	0.096	0.096	0.000	0.000	0.000	0.000
11	A	36	LEU	0	-0.029	-0.016	19.051	0.010	0.010	0.000	0.000	0.000	0.000
12	A	37	ALA	0	-0.008	-0.005	22.069	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	38	SER	0	-0.013	-0.002	25.230	0.004	0.004	0.000	0.000	0.000	0.000
14	A	39	GLU	-1	-0.836	-0.918	28.878	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	40	HIS	0	-0.083	-0.045	30.714	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	41	LEU	0	0.039	0.012	35.062	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	42	LYS	1	0.905	0.950	38.772	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	43	PRO	0	0.020	-0.011	40.181	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	44	GLY	0	-0.030	-0.014	42.666	0.001	0.001	0.000	0.000	0.000	0.000
20	A	45	CYS	0	-0.031	0.008	44.558	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	46	GLN	0	-0.017	-0.009	45.177	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.029	0.001	46.252	0.000	0.000	0.000	0.000	0.000	0.000
23	A	48	GLU	-1	-0.948	-0.972	44.784	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	49	GLN	0	0.015	0.004	44.311	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	50	CYS	0	-0.017	-0.001	41.615	0.003	0.003	0.000	0.000	0.000	0.000
26	A	51	PRO	0	-0.035	0.004	41.377	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	52	LEU	0	-0.003	0.005	34.938	0.002	0.002	0.000	0.000	0.000	0.000
28	A	53	VAL	0	-0.005	-0.009	32.078	0.000	0.000	0.000	0.000	0.000	0.000
29	A	54	ASN	0	-0.088	-0.050	29.507	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	55	ILE	0	0.019	0.003	25.764	0.000	0.000	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.754	-0.835	23.163	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	57	THR	0	0.049	0.000	21.334	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	58	LEU	0	-0.038	-0.011	15.553	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	59	LYS	1	0.862	0.929	15.917	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	60	PHE	0	0.016	-0.005	10.411	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.026	-0.011	10.565	0.093	0.093	0.000	0.000	0.000	0.000
37	A	62	ASP	-1	-0.879	-0.941	6.258	1.058	1.058	0.000	0.000	0.000	0.000
38	A	63	GLU	-1	-0.819	-0.860	8.379	1.478	1.478	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.074	0.031	10.220	-0.204	-0.204	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.023	-0.026	11.819	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.002	-0.004	11.669	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	67	ASP	-1	-0.752	-0.843	15.218	0.188	0.188	0.000	0.000	0.000	0.000
43	A	68	PRO	0	-0.008	-0.013	17.394	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	69	ILE	0	-0.041	-0.016	16.854	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	70	VAL	0	0.012	-0.001	17.254	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	71	GLU	-1	-0.846	-0.914	20.177	0.081	0.081	0.000	0.000	0.000	0.000
47	A	72	ARG	1	0.895	0.936	23.123	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	73	ALA	0	-0.007	-0.011	22.684	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.010	-0.012	23.351	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	75	LEU	0	0.005	0.003	26.061	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	76	GLU	-1	-0.787	-0.860	27.909	0.050	0.050	0.000	0.000	0.000	0.000
52	A	77	MET	0	-0.128	-0.035	27.267	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	78	THR	0	-0.071	-0.049	30.532	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	79	ARG	1	0.784	0.881	32.032	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.842	-0.888	35.254	0.017	0.017	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.055	-0.033	37.499	0.000	0.000	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.036	-0.053	36.833	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.866	-0.918	37.161	0.031	0.031	0.000	0.000	0.000	0.000
59	A	84	THR	0	-0.045	-0.030	38.195	0.004	0.004	0.000	0.000	0.000	0.000
60	A	85	PRO	0	-0.053	-0.014	36.077	0.002	0.002	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.016	0.011	30.186	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	87	PRO	0	0.000	-0.003	32.306	0.005	0.005	0.000	0.000	0.000	0.000
63	A	88	ALA	0	-0.028	-0.019	30.811	0.004	0.004	0.000	0.000	0.000	0.000
64	A	89	SER	0	0.004	-0.006	27.766	0.006	0.006	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.055	0.021	24.594	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.019	0.016	28.567	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	92	ALA	0	-0.084	-0.045	30.649	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	93	TYR	0	0.028	-0.009	31.410	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	94	GLU	-1	-0.846	-0.910	31.964	0.014	0.014	0.000	0.000	0.000	0.000
70	A	95	ARG	1	0.943	0.968	33.703	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	96	GLN	0	0.023	0.009	36.400	0.001	0.001	0.000	0.000	0.000	0.000
72	A	97	PHE	0	0.012	0.007	36.515	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	98	LEU	0	0.002	-0.008	36.504	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	99	ASP	-1	-0.991	-0.991	39.738	0.020	0.020	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.066	-0.037	41.457	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.048	0.004	41.131	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.890	-0.943	43.201	0.003	0.003	0.000	0.000	0.000	0.000
78	A	103	PRO	0	-0.038	-0.052	44.996	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	104	GLY	0	0.010	0.002	44.498	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	105	TRP	0	-0.052	-0.002	41.258	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	106	SER	0	0.004	-0.004	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.014	0.020	34.055	0.002	0.002	0.000	0.000	0.000	0.000
83	A	108	TYR	0	0.009	0.014	30.935	0.000	0.000	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.006	-0.007	27.405	0.000	0.000	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.052	-0.037	23.627	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	111	ALA	0	0.004	0.011	20.127	0.000	0.000	0.000	0.000	0.000	0.000
87	A	112	LYS	1	0.997	0.999	18.791	0.135	0.135	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.016	0.003	12.918	0.007	0.007	0.000	0.000	0.000	0.000
89	A	114	ARG	1	0.713	0.836	16.258	0.148	0.148	0.000	0.000	0.000	0.000
90	A	115	GLU	-1	-0.834	-0.946	15.240	-0.312	-0.312	0.000	0.000	0.000	0.000
91	A	116	GLN	0	0.007	0.014	8.782	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	117	HIS	1	0.812	0.877	11.111	0.360	0.360	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.736	-0.847	9.963	-0.482	-0.482	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.036	0.028	7.595	0.161	0.161	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.064	-0.030	8.560	0.315	0.315	0.000	0.000	0.000	0.000
96	A	121	VAL	0	0.000	-0.006	9.921	-0.139	-0.139	0.000	0.000	0.000	0.000
97	A	122	ILE	0	-0.052	-0.017	12.524	0.077	0.077	0.000	0.000	0.000	0.000
98	A	123	ILE	0	0.032	0.012	14.819	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.813	-0.896	17.829	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	125	LEU	0	0.000	-0.002	21.242	0.003	0.003	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.045	-0.036	24.025	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	127	SER	0	0.051	0.032	27.303	0.003	0.003	0.000	0.000	0.000	0.000
103	A	128	TYR	0	-0.015	-0.021	30.364	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	129	LEU	0	0.043	0.042	33.801	0.002	0.002	0.000	0.000	0.000	0.000
105	A	130	PHE	0	-0.020	-0.011	36.702	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	131	THR	0	0.031	0.006	40.189	0.001	0.001	0.000	0.000	0.000	0.000
107	A	132	GLY	0	0.046	0.027	43.003	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	GLY	0	-0.004	0.014	44.984	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	ALA	0	-0.016	-0.022	46.553	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	HIS	1	0.855	0.908	41.406	0.019	0.019	0.000	0.000	0.000	0.000
111	A	136	GLY	0	0.042	0.044	39.374	0.002	0.002	0.000	0.000	0.000	0.000
112	A	137	MET	0	-0.022	-0.011	37.956	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	138	PRO	0	-0.045	-0.020	33.683	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.075	0.048	31.675	0.003	0.003	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.823	0.904	27.516	0.048	0.048	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.100	0.049	25.932	0.008	0.008	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.079	-0.041	21.579	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	143	ILE	0	0.032	0.025	17.985	0.021	0.021	0.000	0.000	0.000	0.000
119	A	144	ASN	0	-0.005	-0.013	17.225	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	145	TYR	0	-0.016	-0.035	11.347	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.789	-0.892	12.074	0.012	0.012	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.912	0.930	3.310	1.195	1.512	0.003	-0.155	-0.165	0.000
123	A	148	ARG	1	0.916	0.968	9.023	0.183	0.183	0.000	0.000	0.000	0.000
124	A	149	GLN	0	-0.105	-0.073	9.929	0.102	0.102	0.000	0.000	0.000	0.000
125	A	150	HIS	1	0.786	0.886	8.623	-1.173	-1.173	0.000	0.000	0.000	0.000
126	A	151	LYS	1	0.902	0.949	13.233	-0.166	-0.166	0.000	0.000	0.000	0.000
127	A	152	VAL	0	0.030	0.030	16.017	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.057	-0.031	16.674	0.006	0.006	0.000	0.000	0.000	0.000
129	A	154	SER	0	0.018	-0.019	20.009	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.057	0.003	23.388	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	156	GLN	0	0.012	-0.002	25.650	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.794	-0.858	21.117	0.081	0.081	0.000	0.000	0.000	0.000
133	A	158	MET	0	-0.010	0.016	20.856	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	159	LEU	0	-0.026	0.006	22.635	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	160	VAL	0	-0.001	0.017	25.799	0.014	0.014	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.028	-0.007	26.855	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	162	GLY	0	0.025	0.013	29.797	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	163	GLN	0	-0.049	-0.014	30.081	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.768	-0.862	30.952	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.814	-0.896	32.271	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	166	ALA	0	0.061	0.029	33.133	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	167	PHE	0	0.010	-0.004	26.773	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	168	TRP	0	-0.007	-0.031	31.049	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.850	0.918	34.215	0.020	0.020	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.027	-0.014	31.778	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	171	ALA	0	0.016	0.011	32.207	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.822	-0.913	33.412	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.074	-0.028	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	174	ALA	0	0.015	0.000	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.056	0.025	34.279	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.877	0.935	36.896	0.041	0.041	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.012	-0.001	35.320	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	TRP	0	0.035	0.015	33.947	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	179	LEU	0	0.026	0.014	36.671	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	LEU	0	-0.015	0.005	40.010	0.001	0.001	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.052	-0.023	36.795	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	ASN	0	-0.061	-0.039	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	LYS	1	0.907	0.957	40.511	0.061	0.061	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.029	0.015	41.541	0.003	0.003	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.913	-0.947	43.965	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	186	GLN	0	-0.044	-0.041	45.317	0.004	0.004	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.882	-0.918	47.368	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.007	-0.015	48.107	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	ASP	-1	-0.850	-0.928	50.074	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	190	PHE	0	0.030	0.020	41.918	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	GLN	0	-0.089	-0.063	44.934	0.002	0.002	0.000	0.000	0.000	0.000
167	A	192	LYS	1	0.808	0.910	46.279	0.028	0.028	0.000	0.000	0.000	0.000
168	A	193	THR	0	-0.011	0.002	46.877	0.002	0.002	0.000	0.000	0.000	0.000
169	A	194	TRP	0	-0.067	-0.027	42.356	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	PRO	0	-0.007	0.013	43.124	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	196	PHE	0	-0.018	-0.022	34.887	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	197	GLN	0	0.025	0.010	36.498	0.005	0.005	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.844	0.919	34.202	0.006	0.006	0.000	0.000	0.000	0.000
174	A	199	THR	0	0.005	-0.012	30.049	0.003	0.003	0.000	0.000	0.000	0.000
175	A	200	PRO	0	0.013	0.007	29.478	0.000	0.000	0.000	0.000	0.000	0.000
176	A	201	HIS	0	-0.047	-0.018	26.461	0.002	0.002	0.000	0.000	0.000	0.000
177	A	202	VAL	0	0.004	-0.007	24.270	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.016	0.018	20.751	0.005	0.005	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.032	0.016	17.997	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.031	0.000	18.000	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	206	PHE	0	0.007	-0.003	15.186	0.023	0.023	0.000	0.000	0.000	0.000
182	A	207	GLY	0	-0.006	-0.001	18.792	0.011	0.011	0.000	0.000	0.000	0.000
183	A	208	ALA	0	-0.055	-0.036	22.352	0.017	0.017	0.000	0.000	0.000	0.000
184	A	209	VAL	0	0.043	0.043	22.959	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.025	-0.018	23.612	0.008	0.008	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.026	-0.008	25.531	0.008	0.008	0.000	0.000	0.000	0.000
187	A	212	LYS	1	0.835	0.914	26.479	0.091	0.091	0.000	0.000	0.000	0.000
188	A	213	TYR	0	-0.036	-0.032	28.995	0.006	0.006	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.800	-0.879	32.397	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	215	ALA	0	0.016	0.007	33.849	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.054	-0.026	36.564	0.003	0.003	0.000	0.000	0.000	0.000
192	A	217	SER	0	-0.009	-0.007	36.220	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	ILE	0	0.002	-0.005	35.392	0.001	0.001	0.000	0.000	0.000	0.000
194	A	219	ALA	0	-0.013	-0.006	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	220	PRO	0	0.019	0.021	40.428	0.002	0.002	0.000	0.000	0.000	0.000
196	A	221	TYR	0	0.061	0.007	38.626	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.017	0.005	39.026	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	223	TYR	0	0.001	-0.005	37.900	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.029	-0.021	34.277	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	225	HIS	0	0.020	0.010	31.184	0.004	0.004	0.000	0.000	0.000	0.000
201	A	226	PRO	0	0.004	0.014	31.675	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	227	GLU	-1	-0.731	-0.831	26.621	-0.127	-0.127	0.000	0.000	0.000	0.000
203	A	228	LEU	0	-0.016	0.004	30.408	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	229	LYS	1	0.845	0.902	25.464	0.133	0.133	0.000	0.000	0.000	0.000
205	A	230	ILE	0	0.028	0.016	27.853	0.006	0.006	0.000	0.000	0.000	0.000
206	A	231	PRO	0	0.005	0.003	26.817	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	232	TYR	0	0.088	0.023	20.302	0.021	0.021	0.000	0.000	0.000	0.000
208	A	233	PRO	0	-0.038	-0.020	25.398	0.011	0.011	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.882	0.945	28.134	0.080	0.080	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.023	0.006	25.931	0.010	0.010	0.000	0.000	0.000	0.000
211	A	236	ASN	0	-0.013	0.000	26.951	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.025	0.015	27.253	0.005	0.005	0.000	0.000	0.000	0.000
213	A	238	ILE	0	-0.033	-0.002	27.970	0.008	0.008	0.000	0.000	0.000	0.000
214	A	239	VAL	0	0.032	0.015	22.208	0.010	0.010	0.000	0.000	0.000	0.000
215	A	240	LYS	1	0.811	0.875	21.185	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	241	PRO	0	0.050	0.008	21.211	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	242	ASN	0	-0.050	-0.026	16.381	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	243	LEU	0	-0.017	0.003	15.916	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	244	PHE	0	-0.055	-0.020	17.732	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	245	PRO	0	-0.036	0.007	16.231	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.026	0.013	14.346	0.047	0.047	0.000	0.000	0.000	0.000
222	A	247	ARG	1	0.918	0.962	15.416	0.179	0.179	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLY)