FMO DATABASE

FMODB ID: N99NQ

Calculation Name: 4I6L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I6L

Chain ID: A

ChEMBL ID:

UniProt ID: Q96FW1

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2852826.226346
FMO2-HF: Nuclear repulsion	2763410.775738
FMO2-HF: Total energy	-89415.450609
FMO2-MP2: Total energy	-89679.145535

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:43:GLY)

Summations of interaction energy for fragment #1(A:43: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.
-0.527	1.172	0.003	-0.749	-0.954	0.002

Interaction energy analysis for fragmet #1(A:43:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : -0.002

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	45	ASN	0	0.019	0.011	3.479	-0.457	0.940	0.003	-0.676	-0.724	0.002
4	A	46	PRO	0	0.025	0.036	3.980	0.556	0.843	0.001	-0.071	-0.218	0.000
5	A	47	LEU	0	-0.007	0.010	5.043	0.298	0.313	-0.001	-0.002	-0.012	0.000
6	A	48	VAL	0	0.022	0.009	8.380	0.154	0.154	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.028	-0.011	7.994	-0.187	-0.187	0.000	0.000	0.000	0.000
8	A	50	GLU	-1	-0.867	-0.943	8.253	-0.695	-0.695	0.000	0.000	0.000	0.000
9	A	51	ARG	1	0.905	0.958	10.440	0.353	0.353	0.000	0.000	0.000	0.000
10	A	52	LEU	0	0.013	0.002	10.721	0.006	0.006	0.000	0.000	0.000	0.000
11	A	53	GLU	-1	-0.859	-0.939	14.805	-0.260	-0.260	0.000	0.000	0.000	0.000
12	A	54	LEU	0	0.013	-0.013	17.185	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	55	SER	0	0.007	0.007	18.768	0.007	0.007	0.000	0.000	0.000	0.000
14	A	56	VAL	0	0.003	-0.021	13.531	0.039	0.039	0.000	0.000	0.000	0.000
15	A	57	LEU	0	0.021	0.017	16.751	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	58	TYR	0	-0.028	-0.012	19.345	0.017	0.017	0.000	0.000	0.000	0.000
17	A	59	LYS	1	0.928	0.969	17.324	0.141	0.141	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.875	-0.913	15.851	-0.381	-0.381	0.000	0.000	0.000	0.000
19	A	61	TYR	0	-0.122	-0.074	18.023	0.002	0.002	0.000	0.000	0.000	0.000
20	A	62	ALA	0	-0.025	-0.015	20.846	0.008	0.008	0.000	0.000	0.000	0.000
21	A	63	GLU	-1	-0.987	-0.982	22.874	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	64	ASP	-1	-0.864	-0.916	26.497	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.798	-0.892	24.884	-0.089	-0.089	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.070	-0.072	27.919	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	67	ILE	0	-0.011	0.007	29.932	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	68	TYR	0	-0.010	-0.032	25.402	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	69	GLN	0	0.036	0.022	24.168	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	70	GLN	0	-0.031	-0.021	27.583	0.000	0.000	0.000	0.000	0.000	0.000
29	A	71	LYS	1	0.967	0.980	27.585	0.118	0.118	0.000	0.000	0.000	0.000
30	A	72	ILE	0	0.082	0.055	23.084	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.919	0.975	26.030	0.084	0.084	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.887	-0.938	28.628	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	75	LEU	0	0.051	0.024	23.752	0.003	0.003	0.000	0.000	0.000	0.000
34	A	76	HIS	0	-0.017	-0.010	24.519	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	77	LYS	1	0.806	0.911	26.675	0.107	0.107	0.000	0.000	0.000	0.000
36	A	78	LYS	1	0.845	0.920	28.416	0.139	0.139	0.000	0.000	0.000	0.000
37	A	79	TYR	0	-0.063	-0.026	23.738	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	80	SER	0	-0.002	0.002	23.550	0.007	0.007	0.000	0.000	0.000	0.000
39	A	81	TYR	0	-0.034	-0.023	18.447	0.006	0.006	0.000	0.000	0.000	0.000
40	A	82	ILE	0	-0.008	0.012	15.801	0.024	0.024	0.000	0.000	0.000	0.000
41	A	83	ARG	1	0.865	0.936	12.891	0.542	0.542	0.000	0.000	0.000	0.000
42	A	84	LYS	1	0.910	0.961	11.318	0.672	0.672	0.000	0.000	0.000	0.000
43	A	85	THR	0	0.004	0.015	11.380	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	86	ARG	1	0.844	0.908	5.982	0.775	0.775	0.000	0.000	0.000	0.000
45	A	87	PRO	0	-0.013	0.010	10.723	0.087	0.087	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.822	-0.939	12.823	-0.346	-0.346	0.000	0.000	0.000	0.000
47	A	89	GLY	0	0.022	0.017	14.771	0.042	0.042	0.000	0.000	0.000	0.000
48	A	90	ASN	0	-0.013	0.000	15.518	0.057	0.057	0.000	0.000	0.000	0.000
49	A	91	SER	0	-0.014	-0.004	15.687	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	92	PHE	0	0.029	0.019	16.688	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	93	TYR	0	0.016	-0.005	19.497	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	94	ARG	1	0.803	0.888	12.279	0.432	0.432	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.010	-0.005	16.408	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	96	PHE	0	-0.001	-0.012	17.469	0.006	0.006	0.000	0.000	0.000	0.000
55	A	97	GLY	0	0.014	0.002	19.439	0.011	0.011	0.000	0.000	0.000	0.000
56	A	98	PHE	0	-0.010	-0.007	14.894	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	99	SER	0	-0.009	-0.006	17.896	0.022	0.022	0.000	0.000	0.000	0.000
58	A	100	HIS	0	0.039	0.012	20.336	0.011	0.011	0.000	0.000	0.000	0.000
59	A	101	LEU	0	-0.005	-0.010	19.712	0.016	0.016	0.000	0.000	0.000	0.000
60	A	102	GLU	-1	-0.746	-0.825	18.281	-0.367	-0.367	0.000	0.000	0.000	0.000
61	A	103	ALA	0	-0.014	-0.006	21.133	0.014	0.014	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.057	-0.031	24.539	0.019	0.019	0.000	0.000	0.000	0.000
63	A	105	LEU	0	-0.029	0.000	21.262	0.011	0.011	0.000	0.000	0.000	0.000
64	A	106	ASP	-1	-0.935	-0.952	25.755	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.920	-0.971	28.317	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	108	SER	0	0.036	0.006	30.637	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	109	LYS	1	0.941	0.961	32.199	0.086	0.086	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.887	-0.940	30.573	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	111	LEU	0	0.046	0.029	27.229	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	GLN	0	-0.080	-0.051	30.276	0.005	0.005	0.000	0.000	0.000	0.000
71	A	113	ARG	1	0.864	0.944	32.438	0.114	0.114	0.000	0.000	0.000	0.000
72	A	114	PHE	0	0.033	0.022	25.323	0.003	0.003	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.930	0.965	29.925	0.099	0.099	0.000	0.000	0.000	0.000
74	A	116	ALA	0	-0.038	-0.022	30.841	0.004	0.004	0.000	0.000	0.000	0.000
75	A	117	VAL	0	-0.048	-0.026	31.890	0.005	0.005	0.000	0.000	0.000	0.000
76	A	118	SER	0	0.047	0.012	28.448	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	ALA	0	-0.011	0.037	30.458	0.002	0.002	0.000	0.000	0.000	0.000
78	A	120	LYS	1	0.933	0.964	32.462	0.080	0.080	0.000	0.000	0.000	0.000
79	A	121	SER	0	-0.021	-0.046	30.766	0.002	0.002	0.000	0.000	0.000	0.000
80	A	122	LYS	1	1.002	1.021	31.056	0.077	0.077	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.888	-0.959	32.795	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.992	-0.988	35.133	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	125	LEU	0	0.042	0.019	30.158	0.002	0.002	0.000	0.000	0.000	0.000
84	A	126	VAL	0	-0.031	-0.008	34.768	0.003	0.003	0.000	0.000	0.000	0.000
85	A	127	SER	0	-0.058	-0.020	36.787	0.004	0.004	0.000	0.000	0.000	0.000
86	A	128	GLN	0	-0.103	-0.052	36.155	0.001	0.001	0.000	0.000	0.000	0.000
87	A	129	GLY	0	-0.037	-0.024	38.392	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	130	PHE	0	-0.052	-0.013	31.126	0.001	0.001	0.000	0.000	0.000	0.000
89	A	131	THR	0	-0.010	-0.006	33.853	0.004	0.004	0.000	0.000	0.000	0.000
90	A	132	GLU	-1	-0.876	-0.949	32.975	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	133	PHE	0	0.019	-0.008	32.243	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	134	THR	0	-0.055	-0.021	29.319	0.001	0.001	0.000	0.000	0.000	0.000
93	A	135	ILE	0	-0.007	-0.018	28.089	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	136	GLU	-1	-0.918	-0.957	27.985	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	137	ASP	-1	-0.878	-0.939	24.751	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	138	PHE	0	-0.061	-0.021	21.840	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	139	HIS	0	-0.018	-0.018	23.949	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	140	ASN	0	0.000	-0.003	25.622	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	141	THR	0	0.021	0.017	19.453	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	142	PHE	0	-0.028	-0.019	22.035	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	143	MET	0	-0.050	-0.032	23.416	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	144	ASP	-1	-0.879	-0.928	21.872	-0.149	-0.149	0.000	0.000	0.000	0.000
103	A	145	LEU	0	0.005	-0.001	17.857	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	146	ILE	0	-0.022	-0.014	21.793	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	147	GLU	-1	-0.915	-0.953	25.014	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	148	GLN	0	-0.040	-0.026	19.365	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	149	VAL	0	0.007	-0.002	22.158	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	150	GLU	-1	-0.853	-0.915	24.219	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	151	LYS	1	0.788	0.906	26.245	0.113	0.113	0.000	0.000	0.000	0.000
110	A	152	GLN	0	-0.041	-0.017	25.473	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	153	THR	0	0.011	0.023	19.529	0.004	0.004	0.000	0.000	0.000	0.000
112	A	154	SER	0	-0.003	0.007	18.286	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.064	0.006	16.180	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	156	ALA	0	-0.031	-0.016	13.921	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	157	ASP	-1	-0.866	-0.942	13.572	-0.331	-0.331	0.000	0.000	0.000	0.000
116	A	158	LEU	0	0.001	0.012	15.342	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	159	LEU	0	-0.034	-0.028	9.857	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	160	ALA	0	0.005	0.003	10.555	-0.106	-0.106	0.000	0.000	0.000	0.000
119	A	161	SER	0	0.030	0.019	11.369	0.001	0.001	0.000	0.000	0.000	0.000
120	A	162	PHE	0	-0.009	-0.001	12.493	0.023	0.023	0.000	0.000	0.000	0.000
121	A	163	ASN	0	-0.075	-0.062	7.120	-0.261	-0.261	0.000	0.000	0.000	0.000
122	A	164	ASP	-1	-0.837	-0.887	8.503	-0.197	-0.197	0.000	0.000	0.000	0.000
123	A	165	GLN	0	0.014	-0.001	10.186	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	166	SER	0	0.006	-0.002	11.773	0.012	0.012	0.000	0.000	0.000	0.000
125	A	167	THR	0	0.010	-0.002	14.869	0.016	0.016	0.000	0.000	0.000	0.000
126	A	168	SER	0	-0.029	-0.017	12.498	0.022	0.022	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.843	-0.930	14.039	-0.288	-0.288	0.000	0.000	0.000	0.000
128	A	170	TYR	0	-0.022	-0.007	16.235	0.022	0.022	0.000	0.000	0.000	0.000
129	A	171	LEU	0	0.006	0.018	17.591	0.015	0.015	0.000	0.000	0.000	0.000
130	A	172	VAL	0	-0.036	-0.021	16.476	0.014	0.014	0.000	0.000	0.000	0.000
131	A	173	VAL	0	0.033	0.013	19.535	0.015	0.015	0.000	0.000	0.000	0.000
132	A	174	TYR	0	0.028	0.002	21.997	0.015	0.015	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.006	-0.001	20.746	0.009	0.009	0.000	0.000	0.000	0.000
134	A	176	ARG	1	0.795	0.891	19.606	0.187	0.187	0.000	0.000	0.000	0.000
135	A	177	LEU	0	0.011	0.004	25.111	0.011	0.011	0.000	0.000	0.000	0.000
136	A	178	LEU	0	-0.022	0.004	26.586	0.008	0.008	0.000	0.000	0.000	0.000
137	A	179	THR	0	-0.036	-0.026	26.581	0.005	0.005	0.000	0.000	0.000	0.000
138	A	180	SER	0	-0.032	-0.047	29.115	0.009	0.009	0.000	0.000	0.000	0.000
139	A	181	GLY	0	0.059	0.023	30.991	0.007	0.007	0.000	0.000	0.000	0.000
140	A	182	TYR	0	0.019	0.009	32.639	0.006	0.006	0.000	0.000	0.000	0.000
141	A	183	LEU	0	0.003	0.000	31.149	0.005	0.005	0.000	0.000	0.000	0.000
142	A	184	GLN	0	0.002	-0.020	33.629	0.010	0.010	0.000	0.000	0.000	0.000
143	A	185	ARG	1	0.903	0.971	36.666	0.082	0.082	0.000	0.000	0.000	0.000
144	A	186	GLU	-1	-0.959	-0.978	38.012	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	187	SER	0	0.010	-0.005	39.414	0.000	0.000	0.000	0.000	0.000	0.000
146	A	188	LYS	1	0.894	0.929	40.365	0.049	0.049	0.000	0.000	0.000	0.000
147	A	189	PHE	0	-0.038	0.000	37.809	0.002	0.002	0.000	0.000	0.000	0.000
148	A	190	PHE	0	0.036	-0.016	35.223	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.843	-0.923	38.629	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	192	HIS	0	-0.071	-0.016	40.993	0.002	0.002	0.000	0.000	0.000	0.000
151	A	193	PHE	0	-0.066	-0.029	37.260	0.000	0.000	0.000	0.000	0.000	0.000
152	A	194	ILE	0	-0.052	-0.012	35.556	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	195	GLU	-1	-0.951	-0.964	38.259	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	196	GLY	0	0.000	-0.004	40.147	0.000	0.000	0.000	0.000	0.000	0.000
155	A	197	GLY	0	-0.017	-0.020	41.419	0.000	0.000	0.000	0.000	0.000	0.000
156	A	198	ARG	1	0.852	0.928	32.723	0.066	0.066	0.000	0.000	0.000	0.000
157	A	199	THR	0	-0.001	0.026	39.591	0.000	0.000	0.000	0.000	0.000	0.000
158	A	200	VAL	0	0.065	0.031	36.032	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	201	LYS	1	0.940	0.978	35.328	0.052	0.052	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.892	-0.961	34.567	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	203	PHE	0	0.023	0.009	31.415	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	204	CYS	0	0.008	0.008	31.109	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	205	GLN	0	0.001	-0.001	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	206	GLN	0	-0.056	-0.023	29.798	0.004	0.004	0.000	0.000	0.000	0.000
165	A	207	GLU	-1	-0.871	-0.943	27.732	-0.090	-0.090	0.000	0.000	0.000	0.000
166	A	208	VAL	0	-0.063	-0.021	26.561	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	209	GLU	-1	-0.839	-0.925	25.360	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	210	PRO	0	-0.053	-0.005	24.679	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	211	MET	0	0.057	0.026	17.556	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	212	CYS	0	-0.087	-0.048	18.558	0.015	0.015	0.000	0.000	0.000	0.000
171	A	213	LYS	1	0.873	0.968	19.526	0.097	0.097	0.000	0.000	0.000	0.000
172	A	214	GLU	-1	-0.749	-0.856	18.990	-0.266	-0.266	0.000	0.000	0.000	0.000
173	A	215	SER	0	-0.033	-0.012	22.088	0.011	0.011	0.000	0.000	0.000	0.000
174	A	216	ASP	-1	-0.811	-0.927	24.381	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	217	HIS	0	-0.009	-0.030	27.413	0.002	0.002	0.000	0.000	0.000	0.000
176	A	218	ILE	0	-0.018	0.004	30.153	0.001	0.001	0.000	0.000	0.000	0.000
177	A	219	HIS	0	0.042	0.023	26.204	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	220	ILE	0	-0.009	-0.004	25.908	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	221	ILE	0	-0.021	-0.003	28.151	0.001	0.001	0.000	0.000	0.000	0.000
180	A	222	ALA	0	0.012	0.011	30.613	0.004	0.004	0.000	0.000	0.000	0.000
181	A	223	LEU	0	0.006	0.008	24.429	0.003	0.003	0.000	0.000	0.000	0.000
182	A	224	ALA	0	-0.011	-0.006	28.909	0.000	0.000	0.000	0.000	0.000	0.000
183	A	225	GLN	0	-0.025	-0.016	30.383	0.003	0.003	0.000	0.000	0.000	0.000
184	A	226	ALA	0	-0.052	-0.017	30.663	0.005	0.005	0.000	0.000	0.000	0.000
185	A	227	LEU	0	-0.016	-0.007	26.600	0.003	0.003	0.000	0.000	0.000	0.000
186	A	228	SER	0	-0.103	-0.038	30.875	0.002	0.002	0.000	0.000	0.000	0.000
187	A	229	VAL	0	-0.017	-0.008	27.326	0.001	0.001	0.000	0.000	0.000	0.000
188	A	230	SER	0	-0.011	-0.004	30.297	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	231	ILE	0	0.031	0.002	25.758	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	232	GLN	0	-0.015	-0.008	27.611	0.015	0.015	0.000	0.000	0.000	0.000
191	A	233	VAL	0	-0.013	-0.001	24.997	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	234	GLU	-1	-0.816	-0.912	25.419	-0.132	-0.132	0.000	0.000	0.000	0.000
193	A	235	TYR	0	0.032	0.031	25.162	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	236	MET	0	-0.053	-0.016	22.836	0.005	0.005	0.000	0.000	0.000	0.000
195	A	246	PRO	0	-0.089	-0.047	30.921	0.002	0.002	0.000	0.000	0.000	0.000
196	A	247	HIS	0	0.060	0.037	30.927	0.003	0.003	0.000	0.000	0.000	0.000
197	A	248	ILE	0	0.015	-0.003	30.960	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	249	PHE	0	-0.041	0.021	29.541	0.008	0.008	0.000	0.000	0.000	0.000
199	A	250	PRO	0	0.053	0.000	31.767	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	251	GLU	-1	-0.869	-0.933	35.123	-0.089	-0.089	0.000	0.000	0.000	0.000
201	A	252	GLY	0	-0.037	-0.006	37.616	0.003	0.003	0.000	0.000	0.000	0.000
202	A	253	SER	0	-0.051	-0.041	35.065	0.000	0.000	0.000	0.000	0.000	0.000
203	A	254	GLU	-1	-0.924	-0.978	34.900	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	255	PRO	0	-0.018	-0.003	29.750	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	256	LYS	1	0.906	0.956	28.399	0.127	0.127	0.000	0.000	0.000	0.000
206	A	257	VAL	0	0.010	0.020	23.054	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	258	TYR	0	-0.009	-0.006	24.166	0.017	0.017	0.000	0.000	0.000	0.000
208	A	259	LEU	0	0.024	0.012	20.246	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	260	LEU	0	-0.018	-0.011	19.820	0.026	0.026	0.000	0.000	0.000	0.000
210	A	261	TYR	0	0.012	0.014	20.755	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	262	ARG	1	0.765	0.856	16.598	0.353	0.353	0.000	0.000	0.000	0.000
212	A	263	PRO	0	-0.013	-0.022	21.429	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	264	GLY	0	0.021	0.005	21.206	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	265	HIS	0	-0.054	-0.025	14.113	0.020	0.020	0.000	0.000	0.000	0.000
215	A	266	TYR	0	-0.003	-0.012	17.987	0.029	0.029	0.000	0.000	0.000	0.000
216	A	267	ASP	-1	-0.783	-0.895	15.125	-0.554	-0.554	0.000	0.000	0.000	0.000
217	A	268	ILE	0	0.016	0.009	16.109	0.049	0.049	0.000	0.000	0.000	0.000
218	A	269	LEU	0	-0.042	-0.015	18.479	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	270	TYR	0	-0.043	-0.066	17.348	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	271	LYS	1	0.905	0.961	22.486	0.164	0.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)