FMO DATABASE

FMODB ID: QV17Y

Calculation Name: 4XH9-A-Xray372

Preferred Name: Neuroepithelial cell-transforming gene 1 protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4XH9

Chain ID: A

ChEMBL ID: CHEMBL4295880

UniProt ID: Q7Z628

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	OptAll
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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5139713.044872
FMO2-HF: Nuclear repulsion	5001774.413037
FMO2-HF: Total energy	-137938.631835
FMO2-MP2: Total energy	-138343.010623

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:159:MET)

Summations of interaction energy for fragment #1(A:159:MET)

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.
-16.978	-7.296	13.184	-6.942	-15.926	-0.04

Interaction energy analysis for fragmet #1(A:159:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.019

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	161	ASP	-1	-0.857	-0.901	2.126	-9.997	-5.732	2.705	-2.903	-4.068	-0.014
4	A	162	ILE	0	-0.046	0.003	2.129	-0.384	0.309	3.318	-1.316	-2.695	-0.006
5	A	163	THR	0	0.020	0.019	4.635	0.698	0.748	-0.001	-0.017	-0.031	0.000
6	A	164	MET	0	-0.014	-0.021	7.488	0.101	0.101	0.000	0.000	0.000	0.000
7	A	165	LYS	1	0.910	0.942	8.885	0.719	0.719	0.000	0.000	0.000	0.000
8	A	166	GLU	-1	-0.881	-0.918	6.531	-0.563	-0.563	0.000	0.000	0.000	0.000
9	A	167	SER	0	-0.055	-0.026	7.320	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	168	LEU	0	0.007	0.009	8.347	0.144	0.144	0.000	0.000	0.000	0.000
11	A	169	THR	0	0.005	-0.015	9.171	0.069	0.069	0.000	0.000	0.000	0.000
12	A	170	THR	0	0.036	0.006	8.278	0.111	0.111	0.000	0.000	0.000	0.000
13	A	171	ARG	1	0.812	0.911	8.382	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	172	GLU	-1	-0.733	-0.834	8.524	0.666	0.666	0.000	0.000	0.000	0.000
15	A	173	ILE	0	0.010	0.010	3.117	-0.151	0.206	0.025	-0.096	-0.287	0.000
16	A	174	ARG	1	0.782	0.850	5.188	-0.466	-0.310	-0.001	-0.002	-0.153	0.000
17	A	175	ARG	1	0.770	0.860	7.171	-0.461	-0.461	0.000	0.000	0.000	0.000
18	A	176	GLN	0	-0.014	-0.020	4.709	-0.602	-0.480	-0.001	-0.015	-0.106	0.000
19	A	177	GLU	-1	-0.781	-0.855	2.128	1.135	1.883	1.918	-0.628	-2.039	0.002
20	A	178	ALA	0	-0.015	-0.003	3.655	-1.482	-1.434	0.000	0.093	-0.142	0.000
21	A	179	ILE	0	0.027	0.008	7.072	-0.309	-0.309	0.000	0.000	0.000	0.000
22	A	180	TYR	0	-0.034	-0.022	2.461	-5.034	-1.960	5.222	-2.049	-6.247	-0.022
23	A	181	GLU	-1	-0.854	-0.889	4.554	0.037	0.206	-0.001	-0.009	-0.158	0.000
24	A	182	MET	0	-0.066	-0.029	5.494	0.114	0.114	0.000	0.000	0.000	0.000
25	A	183	SER	0	0.036	-0.005	7.361	0.073	0.073	0.000	0.000	0.000	0.000
26	A	184	ARG	1	0.818	0.876	4.970	-0.138	-0.138	0.000	0.000	0.000	0.000
27	A	185	GLY	0	0.013	0.005	7.953	0.130	0.130	0.000	0.000	0.000	0.000
28	A	186	GLU	-1	-0.732	-0.827	10.343	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	187	GLN	0	0.000	-0.007	9.121	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	188	ASP	-1	-0.859	-0.930	10.218	0.131	0.131	0.000	0.000	0.000	0.000
31	A	189	LEU	0	-0.050	-0.017	13.334	0.020	0.020	0.000	0.000	0.000	0.000
32	A	190	ILE	0	-0.009	-0.017	15.263	0.013	0.013	0.000	0.000	0.000	0.000
33	A	191	GLU	-1	-0.817	-0.915	16.378	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	192	ASP	-1	-0.787	-0.886	17.790	0.089	0.089	0.000	0.000	0.000	0.000
35	A	193	LEU	0	-0.053	-0.021	19.596	0.006	0.006	0.000	0.000	0.000	0.000
36	A	194	LYS	1	0.815	0.901	19.138	0.122	0.122	0.000	0.000	0.000	0.000
37	A	195	LEU	0	-0.028	-0.006	21.539	0.002	0.002	0.000	0.000	0.000	0.000
38	A	196	ALA	0	-0.001	-0.001	23.663	0.004	0.004	0.000	0.000	0.000	0.000
39	A	197	ARG	1	0.821	0.876	25.604	0.015	0.015	0.000	0.000	0.000	0.000
40	A	198	LYS	1	0.857	0.899	26.925	0.027	0.027	0.000	0.000	0.000	0.000
41	A	199	ALA	0	-0.001	-0.001	26.940	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	200	TYR	0	0.004	-0.003	25.950	0.005	0.005	0.000	0.000	0.000	0.000
43	A	201	HIS	0	0.016	0.013	30.508	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	202	ASP	-1	-0.791	-0.873	31.563	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	203	PRO	0	-0.004	-0.004	32.018	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	204	MET	0	0.007	0.014	33.150	0.001	0.001	0.000	0.000	0.000	0.000
47	A	205	LEU	0	0.057	0.036	36.507	0.000	0.000	0.000	0.000	0.000	0.000
48	A	206	LYS	1	0.781	0.877	34.972	0.010	0.010	0.000	0.000	0.000	0.000
49	A	207	LEU	0	-0.017	0.005	37.653	0.000	0.000	0.000	0.000	0.000	0.000
50	A	208	SER	0	0.019	0.006	40.958	0.001	0.001	0.000	0.000	0.000	0.000
51	A	209	ILE	0	-0.098	-0.041	38.364	0.001	0.001	0.000	0.000	0.000	0.000
52	A	210	MET	0	-0.012	-0.005	36.167	0.003	0.003	0.000	0.000	0.000	0.000
53	A	211	SER	0	-0.014	-0.033	40.641	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	212	GLU	-1	-0.881	-0.960	39.506	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	213	GLU	-1	-0.935	-0.939	39.372	0.005	0.005	0.000	0.000	0.000	0.000
56	A	214	GLU	-1	-0.788	-0.876	39.785	0.015	0.015	0.000	0.000	0.000	0.000
57	A	215	LEU	0	-0.009	-0.005	35.019	0.002	0.002	0.000	0.000	0.000	0.000
58	A	216	THR	0	0.006	-0.013	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	217	HIS	0	-0.064	-0.029	35.601	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	218	ILE	0	-0.058	-0.042	32.611	0.002	0.002	0.000	0.000	0.000	0.000
61	A	219	PHE	0	-0.013	-0.019	29.151	0.003	0.003	0.000	0.000	0.000	0.000
62	A	220	GLY	0	0.013	0.017	30.507	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	221	ASP	-1	-0.839	-0.918	30.068	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	222	LEU	0	-0.040	-0.010	24.880	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	223	ASP	-1	-0.775	-0.875	24.578	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	224	SER	0	-0.003	-0.003	25.610	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	225	TYR	0	-0.055	-0.053	24.282	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	226	ILE	0	0.012	0.030	20.717	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	227	PRO	0	0.043	0.003	20.804	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	228	LEU	0	-0.049	-0.008	20.727	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	229	HIS	0	0.018	0.011	16.689	0.006	0.006	0.000	0.000	0.000	0.000
72	A	230	GLU	-1	-0.808	-0.903	16.500	-0.177	-0.177	0.000	0.000	0.000	0.000
73	A	231	ASP	-1	-0.753	-0.830	17.566	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	232	LEU	0	-0.030	-0.007	14.359	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	233	LEU	0	0.006	-0.011	11.236	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	234	THR	0	-0.049	-0.019	13.655	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	235	ARG	1	0.866	0.912	15.865	0.112	0.112	0.000	0.000	0.000	0.000
78	A	236	ILE	0	-0.013	-0.011	10.126	0.017	0.017	0.000	0.000	0.000	0.000
79	A	237	GLY	0	0.009	0.022	11.915	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	238	GLU	-1	-0.961	-0.992	12.908	-0.282	-0.282	0.000	0.000	0.000	0.000
81	A	239	ALA	0	-0.063	-0.024	13.452	0.023	0.023	0.000	0.000	0.000	0.000
82	A	240	THR	0	-0.083	-0.048	8.262	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	241	LYS	1	0.837	0.923	10.776	0.357	0.357	0.000	0.000	0.000	0.000
84	A	242	PRO	0	-0.019	-0.028	10.319	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	243	ASP	-1	-0.824	-0.891	9.170	-0.846	-0.846	0.000	0.000	0.000	0.000
86	A	244	GLY	0	0.027	0.002	6.171	-0.457	-0.457	0.000	0.000	0.000	0.000
87	A	245	THR	0	-0.107	-0.065	6.027	0.076	0.076	0.000	0.000	0.000	0.000
88	A	246	VAL	0	0.040	0.020	7.778	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	247	GLU	-1	-0.852	-0.909	10.122	0.002	0.002	0.000	0.000	0.000	0.000
90	A	248	GLN	0	-0.041	-0.027	12.741	0.077	0.077	0.000	0.000	0.000	0.000
91	A	249	ILE	0	0.007	-0.007	11.425	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	250	GLY	0	0.050	0.014	14.905	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	251	HIS	0	0.034	0.023	16.500	0.014	0.014	0.000	0.000	0.000	0.000
94	A	252	ILE	0	0.006	0.015	15.752	0.001	0.001	0.000	0.000	0.000	0.000
95	A	253	LEU	0	0.015	0.000	14.355	0.003	0.003	0.000	0.000	0.000	0.000
96	A	254	VAL	0	0.013	0.005	18.525	0.002	0.002	0.000	0.000	0.000	0.000
97	A	255	SER	0	-0.077	-0.041	21.919	0.001	0.001	0.000	0.000	0.000	0.000
98	A	256	TRP	0	-0.087	-0.051	17.451	0.000	0.000	0.000	0.000	0.000	0.000
99	A	257	LEU	0	0.016	0.004	17.798	0.004	0.004	0.000	0.000	0.000	0.000
100	A	258	PRO	0	0.009	-0.002	21.554	0.005	0.005	0.000	0.000	0.000	0.000
101	A	259	ARG	1	0.827	0.894	22.599	0.084	0.084	0.000	0.000	0.000	0.000
102	A	260	LEU	0	-0.004	0.011	19.523	0.000	0.000	0.000	0.000	0.000	0.000
103	A	261	ASN	0	-0.057	-0.027	23.920	0.004	0.004	0.000	0.000	0.000	0.000
104	A	262	ALA	0	0.036	0.024	26.439	0.004	0.004	0.000	0.000	0.000	0.000
105	A	263	TYR	0	-0.001	-0.021	21.399	0.006	0.006	0.000	0.000	0.000	0.000
106	A	264	ARG	1	0.851	0.920	27.133	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	265	GLY	0	0.003	0.021	30.251	0.003	0.003	0.000	0.000	0.000	0.000
108	A	266	TYR	0	0.013	-0.011	26.777	0.003	0.003	0.000	0.000	0.000	0.000
109	A	267	CYS	0	-0.048	-0.036	26.625	0.006	0.006	0.000	0.000	0.000	0.000
110	A	268	SER	0	-0.115	-0.049	29.263	0.005	0.005	0.000	0.000	0.000	0.000
111	A	269	ASN	0	0.039	0.019	33.016	0.002	0.002	0.000	0.000	0.000	0.000
112	A	270	GLN	0	-0.024	-0.024	27.020	0.000	0.000	0.000	0.000	0.000	0.000
113	A	271	LEU	0	-0.015	-0.003	31.901	0.003	0.003	0.000	0.000	0.000	0.000
114	A	272	ALA	0	0.043	0.010	34.612	0.001	0.001	0.000	0.000	0.000	0.000
115	A	273	ALA	0	0.020	0.031	33.178	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	274	LYS	1	0.855	0.936	31.476	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	275	ALA	0	-0.009	-0.005	34.787	0.001	0.001	0.000	0.000	0.000	0.000
118	A	276	LEU	0	-0.011	0.010	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	277	LEU	0	0.022	0.001	32.567	0.000	0.000	0.000	0.000	0.000	0.000
120	A	278	ASP	-1	-0.864	-0.949	36.228	0.050	0.050	0.000	0.000	0.000	0.000
121	A	279	GLN	0	-0.023	-0.002	38.528	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	280	LYS	1	0.859	0.928	39.009	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	281	LYS	1	0.851	0.936	36.132	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	282	GLN	0	-0.079	-0.037	41.071	0.000	0.000	0.000	0.000	0.000	0.000
125	A	283	ASP	-1	-0.824	-0.911	41.923	0.021	0.021	0.000	0.000	0.000	0.000
126	A	284	PRO	0	0.019	-0.016	41.841	0.002	0.002	0.000	0.000	0.000	0.000
127	A	285	ARG	1	0.860	0.933	41.710	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	286	VAL	0	0.021	0.012	37.004	0.000	0.000	0.000	0.000	0.000	0.000
129	A	287	GLN	0	-0.025	-0.021	37.126	0.006	0.006	0.000	0.000	0.000	0.000
130	A	288	ASP	-1	-0.864	-0.921	37.133	0.034	0.034	0.000	0.000	0.000	0.000
131	A	289	PHE	0	0.000	0.001	32.505	0.002	0.002	0.000	0.000	0.000	0.000
132	A	290	LEU	0	0.010	0.000	32.099	0.002	0.002	0.000	0.000	0.000	0.000
133	A	291	GLN	0	-0.030	-0.010	32.332	0.009	0.009	0.000	0.000	0.000	0.000
134	A	292	ARG	1	0.951	0.972	32.857	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	293	CYS	0	-0.050	-0.012	29.265	0.000	0.000	0.000	0.000	0.000	0.000
136	A	294	LEU	0	-0.074	-0.015	28.035	0.006	0.006	0.000	0.000	0.000	0.000
137	A	295	GLU	-1	-0.933	-0.974	28.640	0.061	0.061	0.000	0.000	0.000	0.000
138	A	296	SER	0	-0.050	-0.025	28.657	0.000	0.000	0.000	0.000	0.000	0.000
139	A	297	PRO	0	-0.019	-0.028	24.425	0.004	0.004	0.000	0.000	0.000	0.000
140	A	298	PHE	0	0.024	0.010	23.043	0.012	0.012	0.000	0.000	0.000	0.000
141	A	299	SER	0	0.031	0.025	22.548	0.008	0.008	0.000	0.000	0.000	0.000
142	A	300	ARG	1	0.820	0.894	18.119	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	301	LYS	1	0.869	0.937	22.368	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	302	LEU	0	-0.009	0.009	20.396	0.004	0.004	0.000	0.000	0.000	0.000
145	A	303	ASP	-1	-0.764	-0.902	25.030	0.060	0.060	0.000	0.000	0.000	0.000
146	A	304	LEU	0	0.022	0.013	26.686	0.001	0.001	0.000	0.000	0.000	0.000
147	A	305	TRP	0	0.023	-0.001	27.812	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	306	SER	0	-0.005	-0.013	22.807	0.004	0.004	0.000	0.000	0.000	0.000
149	A	307	PHE	0	-0.046	-0.016	21.457	0.003	0.003	0.000	0.000	0.000	0.000
150	A	308	LEU	0	-0.006	0.003	24.038	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	309	ASP	-1	-0.773	-0.829	24.051	0.072	0.072	0.000	0.000	0.000	0.000
152	A	310	ILE	0	0.007	0.024	18.799	0.004	0.004	0.000	0.000	0.000	0.000
153	A	311	PRO	0	0.041	0.027	20.187	0.002	0.002	0.000	0.000	0.000	0.000
154	A	312	ARG	1	0.844	0.884	21.312	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	313	SER	0	-0.020	-0.011	19.794	0.012	0.012	0.000	0.000	0.000	0.000
156	A	314	ARG	1	0.841	0.915	11.267	0.044	0.044	0.000	0.000	0.000	0.000
157	A	315	LEU	0	0.022	0.009	17.423	0.007	0.007	0.000	0.000	0.000	0.000
158	A	316	VAL	0	-0.014	-0.015	19.616	0.005	0.005	0.000	0.000	0.000	0.000
159	A	317	LYS	1	0.855	0.917	14.422	-0.123	-0.123	0.000	0.000	0.000	0.000
160	A	318	TYR	0	-0.001	-0.015	14.681	0.033	0.033	0.000	0.000	0.000	0.000
161	A	319	PRO	0	0.008	-0.006	16.045	0.014	0.014	0.000	0.000	0.000	0.000
162	A	320	LEU	0	-0.059	-0.024	15.256	0.015	0.015	0.000	0.000	0.000	0.000
163	A	321	LEU	0	0.022	0.011	9.759	0.040	0.040	0.000	0.000	0.000	0.000
164	A	322	LEU	0	0.057	0.022	12.371	0.045	0.045	0.000	0.000	0.000	0.000
165	A	323	LYS	1	0.872	0.944	14.815	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	324	GLU	-1	-0.774	-0.853	9.960	0.597	0.597	0.000	0.000	0.000	0.000
167	A	325	ILE	0	0.036	0.010	10.201	0.083	0.083	0.000	0.000	0.000	0.000
168	A	326	LEU	0	-0.005	0.018	12.148	0.032	0.032	0.000	0.000	0.000	0.000
169	A	327	LYS	1	0.782	0.884	12.588	-0.511	-0.511	0.000	0.000	0.000	0.000
170	A	328	HIS	0	-0.040	-0.033	10.176	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	329	THR	0	0.014	-0.008	13.125	0.013	0.013	0.000	0.000	0.000	0.000
172	A	330	PRO	0	-0.040	-0.011	13.851	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	331	LYS	1	0.967	0.973	16.941	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	332	GLU	-1	-0.903	-0.963	19.534	0.113	0.113	0.000	0.000	0.000	0.000
175	A	333	HIS	0	-0.013	0.015	14.397	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	334	PRO	0	0.047	0.013	19.356	0.009	0.009	0.000	0.000	0.000	0.000
177	A	335	ASP	-1	-0.716	-0.870	14.767	0.082	0.082	0.000	0.000	0.000	0.000
178	A	336	VAL	0	-0.049	-0.016	18.145	0.012	0.012	0.000	0.000	0.000	0.000
179	A	337	GLN	0	-0.017	-0.014	20.041	0.003	0.003	0.000	0.000	0.000	0.000
180	A	338	LEU	0	0.020	0.012	19.929	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	339	LEU	0	0.003	-0.006	15.064	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	340	GLU	-1	-0.938	-0.969	19.275	0.117	0.117	0.000	0.000	0.000	0.000
183	A	341	ASP	-1	-0.854	-0.920	22.333	0.036	0.036	0.000	0.000	0.000	0.000
184	A	342	ALA	0	-0.025	-0.013	19.550	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	343	ILE	0	-0.038	-0.025	18.250	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	344	LEU	0	-0.034	-0.017	21.378	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	345	ILE	0	0.027	0.014	23.553	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	346	ILE	0	-0.025	-0.007	19.588	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	347	GLN	0	0.040	0.017	22.692	0.013	0.013	0.000	0.000	0.000	0.000
190	A	348	GLY	0	0.039	0.044	24.838	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	349	VAL	0	0.006	-0.006	24.298	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	350	LEU	0	-0.014	-0.002	21.517	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	351	SER	0	-0.033	-0.024	26.029	0.002	0.002	0.000	0.000	0.000	0.000
194	A	352	ASP	-1	-0.820	-0.899	29.444	0.015	0.015	0.000	0.000	0.000	0.000
195	A	353	ILE	0	0.010	0.003	25.682	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	354	ASN	0	-0.055	-0.023	29.040	0.002	0.002	0.000	0.000	0.000	0.000
197	A	355	LEU	0	0.001	0.000	30.641	0.000	0.000	0.000	0.000	0.000	0.000
198	A	356	LYS	1	0.852	0.935	32.653	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	357	LYS	1	0.913	0.941	31.275	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	358	GLY	0	-0.020	-0.012	33.696	0.000	0.000	0.000	0.000	0.000	0.000
201	A	359	GLU	-1	-0.847	-0.937	36.232	0.019	0.019	0.000	0.000	0.000	0.000
202	A	360	SER	0	-0.013	-0.013	36.285	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	361	GLU	-1	-0.824	-0.885	35.921	0.044	0.044	0.000	0.000	0.000	0.000
204	A	362	CYS	0	-0.036	-0.009	38.759	0.000	0.000	0.000	0.000	0.000	0.000
205	A	363	GLN	0	-0.045	-0.031	41.583	0.000	0.000	0.000	0.000	0.000	0.000
206	A	364	TYR	0	0.050	0.025	40.715	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	365	TYR	0	-0.036	-0.031	40.213	0.000	0.000	0.000	0.000	0.000	0.000
208	A	366	ILE	0	0.031	0.019	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	367	ASP	-1	-0.879	-0.927	45.194	0.017	0.017	0.000	0.000	0.000	0.000
210	A	368	LYS	1	0.770	0.902	43.164	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	369	LEU	0	-0.013	0.008	48.803	0.001	0.001	0.000	0.000	0.000	0.000
212	A	370	GLU	-1	-0.819	-0.878	51.286	0.018	0.018	0.000	0.000	0.000	0.000
213	A	371	TYR	0	-0.029	-0.036	53.321	0.001	0.001	0.000	0.000	0.000	0.000
214	A	372	LEU	0	-0.005	-0.002	58.038	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	373	ASP	-1	-0.809	-0.886	61.308	0.015	0.015	0.000	0.000	0.000	0.000
216	A	374	GLU	-1	-0.927	-0.957	61.363	0.013	0.013	0.000	0.000	0.000	0.000
217	A	375	LYS	1	0.829	0.894	61.427	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	376	GLN	0	-0.063	-0.039	58.280	0.000	0.000	0.000	0.000	0.000	0.000
219	A	377	ARG	1	0.861	0.921	54.178	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	378	ASP	-1	-0.760	-0.868	55.170	0.020	0.020	0.000	0.000	0.000	0.000
221	A	379	PRO	0	0.034	0.010	54.092	0.001	0.001	0.000	0.000	0.000	0.000
222	A	380	ARG	1	0.809	0.883	51.578	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	381	ILE	0	-0.016	0.006	49.824	0.001	0.001	0.000	0.000	0.000	0.000
224	A	382	GLU	-1	-0.775	-0.872	48.718	0.019	0.019	0.000	0.000	0.000	0.000
225	A	383	ALA	0	-0.018	0.007	48.527	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	384	SER	0	-0.039	-0.028	45.427	0.001	0.001	0.000	0.000	0.000	0.000
227	A	385	LYS	1	0.855	0.923	41.431	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	386	VAL	0	0.024	0.005	38.764	0.001	0.001	0.000	0.000	0.000	0.000
229	A	387	LEU	0	-0.016	-0.007	39.992	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	388	LEU	0	-0.034	-0.005	39.690	0.003	0.003	0.000	0.000	0.000	0.000
231	A	389	CYS	0	-0.053	-0.030	39.726	0.004	0.004	0.000	0.000	0.000	0.000
232	A	390	HIS	0	0.019	0.015	38.889	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	391	GLY	0	0.061	0.043	41.815	0.003	0.003	0.000	0.000	0.000	0.000
234	A	392	GLU	-1	-0.882	-0.929	44.024	0.037	0.037	0.000	0.000	0.000	0.000
235	A	393	LEU	0	-0.025	-0.003	46.577	0.002	0.002	0.000	0.000	0.000	0.000
236	A	394	ARG	1	0.866	0.937	49.431	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	395	SER	0	0.040	0.018	52.833	0.000	0.000	0.000	0.000	0.000	0.000
238	A	396	LYS	1	0.998	0.963	55.957	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	397	SER	0	-0.054	-0.020	59.078	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	398	GLY	0	0.079	0.050	57.846	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	399	HIS	0	-0.029	-0.020	56.380	0.001	0.001	0.000	0.000	0.000	0.000
242	A	400	LYS	1	0.889	0.936	47.394	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	401	LEU	0	-0.040	-0.010	51.921	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	402	TYR	0	0.006	-0.022	42.618	0.002	0.002	0.000	0.000	0.000	0.000
245	A	403	ILE	0	-0.053	-0.008	47.668	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	404	PHE	0	0.046	0.013	44.397	0.002	0.002	0.000	0.000	0.000	0.000
247	A	405	LEU	0	-0.014	0.006	44.091	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	406	PHE	0	0.049	0.006	44.151	0.002	0.002	0.000	0.000	0.000	0.000
249	A	407	GLN	0	0.001	-0.008	42.491	0.001	0.001	0.000	0.000	0.000	0.000
250	A	408	ASP	-1	-0.835	-0.923	45.530	0.028	0.028	0.000	0.000	0.000	0.000
251	A	409	ILE	0	-0.079	-0.033	48.791	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	410	LEU	0	0.007	0.020	48.938	0.001	0.001	0.000	0.000	0.000	0.000
253	A	411	VAL	0	0.019	0.005	49.874	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	412	LEU	0	0.012	0.007	50.449	0.002	0.002	0.000	0.000	0.000	0.000
255	A	413	THR	0	-0.011	-0.020	50.531	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	414	ARG	1	0.891	0.936	52.817	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	415	PRO	0	0.020	0.007	49.508	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	416	VAL	0	-0.007	0.015	51.679	0.000	0.000	0.000	0.000	0.000	0.000
259	A	417	THR	0	0.044	0.022	52.052	0.000	0.000	0.000	0.000	0.000	0.000
260	A	418	ARG	1	0.871	0.927	51.277	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	419	ASN	0	0.009	-0.002	51.625	0.000	0.000	0.000	0.000	0.000	0.000
262	A	420	GLU	-1	-0.791	-0.864	46.919	0.026	0.026	0.000	0.000	0.000	0.000
263	A	421	ARG	1	0.776	0.875	46.461	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	422	HIS	0	-0.005	-0.005	46.087	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	423	SER	0	-0.021	-0.014	48.154	0.000	0.000	0.000	0.000	0.000	0.000
266	A	424	TYR	0	0.004	-0.015	45.540	0.001	0.001	0.000	0.000	0.000	0.000
267	A	425	GLN	0	-0.017	-0.013	51.308	0.000	0.000	0.000	0.000	0.000	0.000
268	A	426	VAL	0	0.031	0.015	53.650	0.001	0.001	0.000	0.000	0.000	0.000
269	A	427	TYR	0	-0.036	-0.019	55.567	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	428	ARG	1	0.878	0.939	57.455	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	429	GLN	0	0.050	0.016	59.212	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	430	PRO	0	0.019	0.020	54.180	0.001	0.001	0.000	0.000	0.000	0.000
273	A	431	ILE	0	-0.014	-0.006	54.356	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	432	PRO	0	0.024	0.017	53.365	0.001	0.001	0.000	0.000	0.000	0.000
275	A	433	VAL	0	-0.016	-0.012	48.641	0.000	0.000	0.000	0.000	0.000	0.000
276	A	434	GLN	0	-0.027	-0.006	51.966	0.000	0.000	0.000	0.000	0.000	0.000
277	A	435	GLU	-1	-0.867	-0.944	54.417	0.021	0.021	0.000	0.000	0.000	0.000
278	A	436	LEU	0	-0.043	-0.002	51.140	0.000	0.000	0.000	0.000	0.000	0.000
279	A	437	VAL	0	-0.017	-0.002	55.214	0.001	0.001	0.000	0.000	0.000	0.000
280	A	438	LEU	0	-0.016	-0.011	49.455	0.000	0.000	0.000	0.000	0.000	0.000
281	A	439	GLU	-1	-0.810	-0.876	53.898	0.030	0.030	0.000	0.000	0.000	0.000
282	A	440	ASP	-1	-0.803	-0.901	51.443	0.044	0.044	0.000	0.000	0.000	0.000
283	A	441	LEU	0	-0.111	-0.052	53.812	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	442	GLN	0	-0.014	-0.016	54.196	0.003	0.003	0.000	0.000	0.000	0.000
285	A	443	ASP	-1	-0.836	-0.935	52.334	0.044	0.044	0.000	0.000	0.000	0.000
286	A	444	GLY	0	-0.008	-0.004	55.541	0.000	0.000	0.000	0.000	0.000	0.000
287	A	445	ASP	-1	-0.854	-0.904	58.870	0.033	0.033	0.000	0.000	0.000	0.000
288	A	446	VAL	0	-0.045	-0.031	58.921	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	447	ARG	1	0.951	0.975	59.325	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	448	MET	0	-0.016	0.026	55.256	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	462	ALA	0	0.003	-0.004	56.342	0.000	0.000	0.000	0.000	0.000	0.000
292	A	463	LYS	1	0.949	0.980	51.108	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	464	ASN	0	-0.008	-0.005	48.412	0.000	0.000	0.000	0.000	0.000	0.000
294	A	465	ILE	0	-0.026	-0.008	50.462	0.000	0.000	0.000	0.000	0.000	0.000
295	A	466	PHE	0	0.032	0.019	49.053	0.001	0.001	0.000	0.000	0.000	0.000
296	A	467	ARG	1	0.840	0.892	53.361	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	468	ILE	0	0.033	0.031	51.908	0.001	0.001	0.000	0.000	0.000	0.000
298	A	469	ARG	1	0.803	0.859	55.128	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	470	PHE	0	0.080	0.045	57.346	0.001	0.001	0.000	0.000	0.000	0.000
300	A	471	HIS	0	0.036	0.023	59.533	0.000	0.000	0.000	0.000	0.000	0.000
301	A	472	ASP	-1	-0.846	-0.927	61.035	0.024	0.024	0.000	0.000	0.000	0.000
302	A	473	PRO	0	-0.014	-0.002	64.120	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	474	SER	0	-0.028	-0.004	62.926	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	475	PRO	0	-0.014	-0.032	64.937	0.000	0.000	0.000	0.000	0.000	0.000
305	A	476	ALA	0	0.001	0.023	64.318	0.000	0.000	0.000	0.000	0.000	0.000
306	A	477	GLN	0	-0.022	-0.016	58.441	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	478	SER	0	-0.022	-0.019	59.646	0.001	0.001	0.000	0.000	0.000	0.000
308	A	479	HIS	0	-0.017	-0.013	56.116	0.000	0.000	0.000	0.000	0.000	0.000
309	A	480	THR	0	-0.011	-0.005	56.201	0.000	0.000	0.000	0.000	0.000	0.000
310	A	481	LEU	0	-0.029	-0.018	51.523	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	482	GLN	0	-0.058	-0.045	51.628	0.000	0.000	0.000	0.000	0.000	0.000
312	A	483	ALA	0	0.028	0.028	46.250	0.000	0.000	0.000	0.000	0.000	0.000
313	A	484	ASN	0	-0.021	-0.020	43.435	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	485	ASP	-1	-0.833	-0.925	42.691	0.061	0.061	0.000	0.000	0.000	0.000
315	A	486	VAL	0	0.058	0.021	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	487	PHE	0	0.015	0.006	40.034	0.000	0.000	0.000	0.000	0.000	0.000
317	A	488	HIS	0	0.007	0.015	41.757	0.000	0.000	0.000	0.000	0.000	0.000
318	A	489	LYS	1	0.841	0.903	42.856	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	490	GLN	0	0.010	0.010	42.298	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	491	GLN	0	0.026	0.015	38.331	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	492	TRP	0	0.079	0.029	41.548	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	493	PHE	0	-0.001	0.003	44.522	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	494	ASN	0	-0.035	-0.041	42.324	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	495	CYS	0	-0.024	0.005	41.020	0.000	0.000	0.000	0.000	0.000	0.000
325	A	496	ILE	0	0.021	0.004	43.235	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	497	ARG	1	0.931	0.968	45.201	-0.049	-0.049	0.000	0.000	0.000	0.000
327	A	498	ALA	0	-0.022	-0.006	42.691	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	499	ALA	0	0.039	0.029	44.750	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	500	ILE	0	0.001	-0.007	46.178	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	501	ALA	0	-0.031	-0.017	46.490	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	502	HIS	0	0.028	0.014	44.086	0.001	0.001	0.000	0.000	0.000	0.000
332	A	503	HIS	0	0.025	0.015	46.491	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	504	HIS	0	0.008	-0.014	49.751	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	505	HIS	0	-0.070	-0.028	45.684	0.001	0.001	0.000	0.000	0.000	0.000
335	A	506	HIS	0	-0.083	-0.039	44.758	0.000	0.000	0.000	0.000	0.000	0.000
336	A	507	HIS	0	-0.048	0.000	50.053	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:159:MET)