FMO DATABASE

FMODB ID: ZVYRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5130916.095485
FMO2-HF: Nuclear repulsion	4992980.165514
FMO2-HF: Total energy	-137935.92997
FMO2-MP2: Total energy	-138340.298616

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.
-8.599	-4.575	15.139	-5.076	-14.085	-0.015

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 : 0.020 / q_NPA : -0.003

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	-0.900	-0.937	2.364	-6.555	-2.567	0.848	-1.814	-3.022	-0.006
4	A	162	ILE	0	-0.079	-0.011	2.306	-0.431	1.110	1.613	-0.834	-2.320	0.004
5	A	163	THR	0	0.020	0.013	4.677	0.682	0.688	-0.001	-0.013	0.008	0.000
6	A	164	MET	0	0.025	0.000	6.773	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	165	LYS	1	0.859	0.919	8.445	0.835	0.835	0.000	0.000	0.000	0.000
8	A	166	GLU	-1	-0.879	-0.933	6.676	-0.997	-0.997	0.000	0.000	0.000	0.000
9	A	167	SER	0	-0.025	0.000	6.836	-0.074	-0.074	0.000	0.000	0.000	0.000
10	A	168	LEU	0	0.030	0.021	8.008	0.089	0.089	0.000	0.000	0.000	0.000
11	A	169	THR	0	-0.009	-0.018	9.490	0.206	0.206	0.000	0.000	0.000	0.000
12	A	170	THR	0	0.030	-0.003	8.932	0.054	0.054	0.000	0.000	0.000	0.000
13	A	171	ARG	1	0.900	0.956	8.846	0.058	0.058	0.000	0.000	0.000	0.000
14	A	172	GLU	-1	-0.709	-0.813	7.666	-0.367	-0.367	0.000	0.000	0.000	0.000
15	A	173	ILE	0	0.028	0.022	3.470	-1.294	-0.634	0.057	-0.276	-0.440	0.002
16	A	174	ARG	1	0.953	0.987	4.744	-1.445	-1.311	-0.001	-0.003	-0.129	0.000
17	A	175	ARG	1	0.778	0.876	6.829	0.193	0.193	0.000	0.000	0.000	0.000
18	A	176	GLN	0	-0.034	-0.042	4.088	-0.671	-0.531	-0.001	-0.014	-0.125	0.000
19	A	177	GLU	-1	-0.923	-0.975	2.006	5.433	3.498	6.371	-1.372	-3.065	-0.006
20	A	178	ALA	0	-0.003	0.002	3.402	0.097	-0.346	0.003	0.715	-0.275	-0.001
21	A	179	ILE	0	-0.006	-0.008	6.459	0.017	0.017	0.000	0.000	0.000	0.000
22	A	180	TYR	0	0.019	0.005	2.042	-1.687	-2.074	6.251	-1.435	-4.429	-0.008
23	A	181	GLU	-1	-0.978	-0.991	4.519	0.980	1.117	-0.001	-0.006	-0.129	0.000
24	A	182	MET	0	-0.047	-0.014	5.834	0.141	0.141	0.000	0.000	0.000	0.000
25	A	183	SER	0	0.033	0.004	7.095	0.081	0.081	0.000	0.000	0.000	0.000
26	A	184	ARG	1	0.990	1.000	3.865	-1.455	-1.272	0.000	-0.024	-0.159	0.000
27	A	185	GLY	0	0.011	0.007	8.433	0.075	0.075	0.000	0.000	0.000	0.000
28	A	186	GLU	-1	-0.720	-0.802	11.250	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	187	GLN	0	-0.009	-0.014	9.648	0.079	0.079	0.000	0.000	0.000	0.000
30	A	188	ASP	-1	-0.888	-0.939	11.953	0.382	0.382	0.000	0.000	0.000	0.000
31	A	189	LEU	0	-0.054	-0.017	14.337	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	190	ILE	0	0.004	-0.016	15.811	0.002	0.002	0.000	0.000	0.000	0.000
33	A	191	GLU	-1	-0.927	-0.966	16.239	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	192	ASP	-1	-0.846	-0.934	18.541	0.174	0.174	0.000	0.000	0.000	0.000
35	A	193	LEU	0	-0.065	-0.029	20.507	0.000	0.000	0.000	0.000	0.000	0.000
36	A	194	LYS	1	0.958	0.980	20.340	0.106	0.106	0.000	0.000	0.000	0.000
37	A	195	LEU	0	-0.030	-0.003	22.386	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	196	ALA	0	0.013	0.005	24.565	0.003	0.003	0.000	0.000	0.000	0.000
39	A	197	ARG	1	0.861	0.923	26.545	0.008	0.008	0.000	0.000	0.000	0.000
40	A	198	LYS	1	0.954	0.974	27.384	0.025	0.025	0.000	0.000	0.000	0.000
41	A	199	ALA	0	-0.023	-0.014	27.643	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	200	TYR	0	-0.003	-0.006	26.767	0.004	0.004	0.000	0.000	0.000	0.000
43	A	201	HIS	0	-0.025	-0.009	31.264	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	202	ASP	-1	-0.861	-0.940	31.914	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	203	PRO	0	-0.082	-0.039	32.685	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	204	MET	0	0.023	0.013	34.129	0.000	0.000	0.000	0.000	0.000	0.000
47	A	205	LEU	0	0.051	0.036	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	206	LYS	1	0.897	0.946	35.227	0.003	0.003	0.000	0.000	0.000	0.000
49	A	207	LEU	0	-0.039	-0.010	38.404	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	208	SER	0	0.010	0.006	41.638	0.001	0.001	0.000	0.000	0.000	0.000
51	A	209	ILE	0	-0.092	-0.035	38.898	0.001	0.001	0.000	0.000	0.000	0.000
52	A	210	MET	0	0.007	-0.001	36.708	0.004	0.004	0.000	0.000	0.000	0.000
53	A	211	SER	0	0.000	0.012	41.516	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	212	GLU	-1	-0.867	-0.951	40.199	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	213	GLU	-1	-0.933	-0.961	40.000	0.008	0.008	0.000	0.000	0.000	0.000
56	A	214	GLU	-1	-0.822	-0.907	40.541	0.027	0.027	0.000	0.000	0.000	0.000
57	A	215	LEU	0	-0.001	-0.005	35.649	0.004	0.004	0.000	0.000	0.000	0.000
58	A	216	THR	0	0.011	0.002	35.645	0.000	0.000	0.000	0.000	0.000	0.000
59	A	217	HIS	0	-0.031	-0.009	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	218	ILE	0	-0.058	-0.040	33.168	0.003	0.003	0.000	0.000	0.000	0.000
61	A	219	PHE	0	-0.031	-0.025	29.758	0.005	0.005	0.000	0.000	0.000	0.000
62	A	220	GLY	0	0.025	0.023	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	221	ASP	-1	-0.891	-0.954	30.035	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	222	LEU	0	-0.026	-0.008	25.208	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	223	ASP	-1	-0.818	-0.907	24.889	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	224	SER	0	0.000	-0.005	25.754	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	225	TYR	0	-0.051	-0.041	24.144	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	226	ILE	0	0.011	0.022	20.692	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	227	PRO	0	0.045	0.017	20.745	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	228	LEU	0	-0.050	-0.011	20.756	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	229	HIS	0	0.029	0.058	16.924	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	230	GLU	-1	-0.887	-0.950	16.510	-0.229	-0.229	0.000	0.000	0.000	0.000
73	A	231	ASP	-1	-0.865	-0.941	17.524	-0.303	-0.303	0.000	0.000	0.000	0.000
74	A	232	LEU	0	-0.029	-0.009	13.817	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	233	LEU	0	0.003	-0.010	11.387	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	234	THR	0	-0.012	0.005	13.609	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	235	ARG	1	0.916	0.962	16.013	0.237	0.237	0.000	0.000	0.000	0.000
78	A	236	ILE	0	-0.005	-0.002	9.689	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	237	GLY	0	-0.003	0.026	11.697	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	238	GLU	-1	-0.966	-0.987	12.733	-0.520	-0.520	0.000	0.000	0.000	0.000
81	A	239	ALA	0	-0.072	-0.023	13.799	0.031	0.031	0.000	0.000	0.000	0.000
82	A	240	THR	0	-0.076	-0.055	8.560	-0.146	-0.146	0.000	0.000	0.000	0.000
83	A	241	LYS	1	0.836	0.926	10.714	0.956	0.956	0.000	0.000	0.000	0.000
84	A	242	PRO	0	0.004	-0.013	10.249	-0.203	-0.203	0.000	0.000	0.000	0.000
85	A	243	ASP	-1	-0.874	-0.934	8.954	-1.444	-1.444	0.000	0.000	0.000	0.000
86	A	244	GLY	0	-0.025	-0.013	5.948	-0.428	-0.428	0.000	0.000	0.000	0.000
87	A	245	THR	0	-0.081	-0.041	6.145	-0.347	-0.347	0.000	0.000	0.000	0.000
88	A	246	VAL	0	0.072	0.019	7.699	0.280	0.280	0.000	0.000	0.000	0.000
89	A	247	GLU	-1	-0.890	-0.927	9.919	-0.470	-0.470	0.000	0.000	0.000	0.000
90	A	248	GLN	0	-0.031	-0.035	12.596	0.144	0.144	0.000	0.000	0.000	0.000
91	A	249	ILE	0	0.010	0.003	10.861	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	250	GLY	0	0.033	0.006	14.617	0.040	0.040	0.000	0.000	0.000	0.000
93	A	251	HIS	0	0.034	0.014	16.918	0.055	0.055	0.000	0.000	0.000	0.000
94	A	252	ILE	0	-0.009	0.000	14.785	0.029	0.029	0.000	0.000	0.000	0.000
95	A	253	LEU	0	0.012	-0.009	13.921	0.036	0.036	0.000	0.000	0.000	0.000
96	A	254	VAL	0	0.009	0.010	17.990	0.030	0.030	0.000	0.000	0.000	0.000
97	A	255	SER	0	-0.029	-0.015	21.293	0.023	0.023	0.000	0.000	0.000	0.000
98	A	256	TRP	0	-0.119	-0.061	17.409	0.014	0.014	0.000	0.000	0.000	0.000
99	A	257	LEU	0	0.025	0.003	17.725	0.020	0.020	0.000	0.000	0.000	0.000
100	A	258	PRO	0	0.009	0.008	21.154	0.021	0.021	0.000	0.000	0.000	0.000
101	A	259	ARG	1	0.872	0.938	22.820	0.170	0.170	0.000	0.000	0.000	0.000
102	A	260	LEU	0	-0.005	0.008	19.368	0.008	0.008	0.000	0.000	0.000	0.000
103	A	261	ASN	0	-0.035	-0.022	23.841	0.017	0.017	0.000	0.000	0.000	0.000
104	A	262	ALA	0	0.033	0.018	25.987	0.008	0.008	0.000	0.000	0.000	0.000
105	A	263	TYR	0	-0.016	-0.064	21.551	0.011	0.011	0.000	0.000	0.000	0.000
106	A	264	ARG	1	0.830	0.898	27.257	0.019	0.019	0.000	0.000	0.000	0.000
107	A	265	GLY	0	-0.012	0.000	30.252	0.007	0.007	0.000	0.000	0.000	0.000
108	A	266	TYR	0	0.017	-0.025	27.229	0.005	0.005	0.000	0.000	0.000	0.000
109	A	267	CYS	0	-0.005	-0.011	27.185	0.011	0.011	0.000	0.000	0.000	0.000
110	A	268	SER	0	-0.147	-0.061	29.842	0.006	0.006	0.000	0.000	0.000	0.000
111	A	269	ASN	0	0.038	0.020	33.180	0.000	0.000	0.000	0.000	0.000	0.000
112	A	270	GLN	0	-0.015	-0.012	27.368	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	271	LEU	0	-0.015	-0.012	32.510	0.005	0.005	0.000	0.000	0.000	0.000
114	A	272	ALA	0	0.025	0.008	35.183	0.002	0.002	0.000	0.000	0.000	0.000
115	A	273	ALA	0	0.025	0.023	33.701	0.000	0.000	0.000	0.000	0.000	0.000
116	A	274	LYS	1	0.883	0.948	32.028	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	275	ALA	0	0.001	0.008	35.363	0.002	0.002	0.000	0.000	0.000	0.000
118	A	276	LEU	0	-0.013	0.005	38.608	0.000	0.000	0.000	0.000	0.000	0.000
119	A	277	LEU	0	0.024	-0.003	33.186	0.001	0.001	0.000	0.000	0.000	0.000
120	A	278	ASP	-1	-0.909	-0.967	37.097	0.074	0.074	0.000	0.000	0.000	0.000
121	A	279	GLN	0	-0.053	-0.025	39.313	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	280	LYS	1	0.869	0.923	39.605	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	281	LYS	1	0.914	0.955	36.454	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	282	GLN	0	-0.050	-0.013	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	283	ASP	-1	-0.866	-0.935	42.809	0.036	0.036	0.000	0.000	0.000	0.000
126	A	284	PRO	0	0.017	-0.010	42.654	0.003	0.003	0.000	0.000	0.000	0.000
127	A	285	ARG	1	0.895	0.949	42.622	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	286	VAL	0	-0.006	0.007	38.175	0.001	0.001	0.000	0.000	0.000	0.000
129	A	287	GLN	0	-0.045	-0.029	38.148	0.010	0.010	0.000	0.000	0.000	0.000
130	A	288	ASP	-1	-0.902	-0.944	37.872	0.063	0.063	0.000	0.000	0.000	0.000
131	A	289	PHE	0	-0.012	0.001	33.822	0.003	0.003	0.000	0.000	0.000	0.000
132	A	290	LEU	0	-0.012	-0.021	33.056	0.004	0.004	0.000	0.000	0.000	0.000
133	A	291	GLN	0	-0.020	-0.006	33.169	0.012	0.012	0.000	0.000	0.000	0.000
134	A	292	ARG	1	1.021	1.017	33.886	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	293	CYS	0	-0.084	-0.046	30.181	0.001	0.001	0.000	0.000	0.000	0.000
136	A	294	LEU	0	-0.060	-0.007	28.732	0.010	0.010	0.000	0.000	0.000	0.000
137	A	295	GLU	-1	-0.951	-0.964	29.622	0.101	0.101	0.000	0.000	0.000	0.000
138	A	296	SER	0	-0.059	-0.021	29.136	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	297	PRO	0	-0.009	-0.025	24.727	0.009	0.009	0.000	0.000	0.000	0.000
140	A	298	PHE	0	0.007	-0.001	23.780	0.019	0.019	0.000	0.000	0.000	0.000
141	A	299	SER	0	0.033	0.023	23.542	0.014	0.014	0.000	0.000	0.000	0.000
142	A	300	ARG	1	0.876	0.935	18.894	-0.229	-0.229	0.000	0.000	0.000	0.000
143	A	301	LYS	1	0.922	0.961	23.106	-0.208	-0.208	0.000	0.000	0.000	0.000
144	A	302	LEU	0	-0.029	0.001	20.792	0.003	0.003	0.000	0.000	0.000	0.000
145	A	303	ASP	-1	-0.821	-0.925	25.388	0.120	0.120	0.000	0.000	0.000	0.000
146	A	304	LEU	0	0.033	0.006	27.127	0.003	0.003	0.000	0.000	0.000	0.000
147	A	305	TRP	0	0.021	-0.003	28.123	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	306	SER	0	0.009	0.011	23.163	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	307	PHE	0	0.006	-0.005	22.182	0.002	0.002	0.000	0.000	0.000	0.000
150	A	308	LEU	0	0.001	0.007	24.770	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	309	ASP	-1	-0.763	-0.789	24.700	0.109	0.109	0.000	0.000	0.000	0.000
152	A	310	ILE	0	0.029	0.030	19.733	0.009	0.009	0.000	0.000	0.000	0.000
153	A	311	PRO	0	0.024	0.016	20.859	0.006	0.006	0.000	0.000	0.000	0.000
154	A	312	ARG	1	0.841	0.877	21.997	-0.119	-0.119	0.000	0.000	0.000	0.000
155	A	313	SER	0	-0.035	-0.013	19.812	0.013	0.013	0.000	0.000	0.000	0.000
156	A	314	ARG	1	0.873	0.922	11.945	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	315	LEU	0	0.026	0.007	17.810	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	316	VAL	0	-0.010	-0.010	19.924	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	317	LYS	1	0.867	0.930	14.765	-0.219	-0.219	0.000	0.000	0.000	0.000
160	A	318	TYR	0	-0.015	-0.047	14.990	0.030	0.030	0.000	0.000	0.000	0.000
161	A	319	PRO	0	0.003	0.001	15.888	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	320	LEU	0	-0.046	-0.024	15.015	0.004	0.004	0.000	0.000	0.000	0.000
163	A	321	LEU	0	0.038	0.023	9.842	0.030	0.030	0.000	0.000	0.000	0.000
164	A	322	LEU	0	0.032	0.009	12.000	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	323	LYS	1	0.922	0.963	14.573	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	324	GLU	-1	-0.870	-0.911	9.545	0.628	0.628	0.000	0.000	0.000	0.000
167	A	325	ILE	0	0.017	0.000	9.767	0.049	0.049	0.000	0.000	0.000	0.000
168	A	326	LEU	0	-0.001	0.021	11.682	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	327	LYS	1	0.939	0.986	13.389	-0.502	-0.502	0.000	0.000	0.000	0.000
170	A	328	HIS	0	-0.116	-0.071	9.958	0.044	0.044	0.000	0.000	0.000	0.000
171	A	329	THR	0	0.010	-0.021	12.399	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	330	PRO	0	-0.049	-0.020	13.651	0.035	0.035	0.000	0.000	0.000	0.000
173	A	331	LYS	1	0.989	0.974	16.872	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	332	GLU	-1	-0.936	-0.968	19.230	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	333	HIS	0	-0.006	0.019	14.479	0.026	0.026	0.000	0.000	0.000	0.000
176	A	334	PRO	0	0.054	0.019	18.375	0.025	0.025	0.000	0.000	0.000	0.000
177	A	335	ASP	-1	-0.686	-0.879	15.169	-0.319	-0.319	0.000	0.000	0.000	0.000
178	A	336	VAL	0	-0.059	-0.012	18.286	0.023	0.023	0.000	0.000	0.000	0.000
179	A	337	GLN	0	0.028	0.017	19.887	0.019	0.019	0.000	0.000	0.000	0.000
180	A	338	LEU	0	0.000	0.012	19.700	0.006	0.006	0.000	0.000	0.000	0.000
181	A	339	LEU	0	0.008	-0.010	14.732	0.005	0.005	0.000	0.000	0.000	0.000
182	A	340	GLU	-1	-0.965	-0.977	18.814	0.027	0.027	0.000	0.000	0.000	0.000
183	A	341	ASP	-1	-0.869	-0.937	21.931	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	342	ALA	0	-0.045	-0.022	19.075	0.006	0.006	0.000	0.000	0.000	0.000
185	A	343	ILE	0	-0.034	-0.025	18.262	0.017	0.017	0.000	0.000	0.000	0.000
186	A	344	LEU	0	-0.013	-0.011	21.158	0.014	0.014	0.000	0.000	0.000	0.000
187	A	345	ILE	0	0.015	0.018	23.003	0.005	0.005	0.000	0.000	0.000	0.000
188	A	346	ILE	0	-0.024	-0.005	19.713	0.006	0.006	0.000	0.000	0.000	0.000
189	A	347	GLN	0	-0.006	-0.019	22.754	0.027	0.027	0.000	0.000	0.000	0.000
190	A	348	GLY	0	0.028	0.034	24.834	0.007	0.007	0.000	0.000	0.000	0.000
191	A	349	VAL	0	0.000	-0.001	23.868	0.003	0.003	0.000	0.000	0.000	0.000
192	A	350	LEU	0	-0.025	-0.010	21.594	0.006	0.006	0.000	0.000	0.000	0.000
193	A	351	SER	0	-0.033	-0.025	26.121	0.009	0.009	0.000	0.000	0.000	0.000
194	A	352	ASP	-1	-0.818	-0.888	29.396	0.000	0.000	0.000	0.000	0.000	0.000
195	A	353	ILE	0	-0.003	-0.006	25.876	0.002	0.002	0.000	0.000	0.000	0.000
196	A	354	ASN	0	-0.080	-0.036	29.077	0.009	0.009	0.000	0.000	0.000	0.000
197	A	355	LEU	0	0.011	-0.003	30.624	0.002	0.002	0.000	0.000	0.000	0.000
198	A	356	LYS	1	0.978	1.012	33.299	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	357	LYS	1	0.903	0.938	31.560	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	358	GLY	0	-0.007	-0.004	33.916	0.002	0.002	0.000	0.000	0.000	0.000
201	A	359	GLU	-1	-0.928	-0.972	36.364	0.013	0.013	0.000	0.000	0.000	0.000
202	A	360	SER	0	-0.022	-0.017	36.677	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	361	GLU	-1	-0.865	-0.908	36.560	0.058	0.058	0.000	0.000	0.000	0.000
204	A	362	CYS	0	-0.041	-0.015	39.027	0.001	0.001	0.000	0.000	0.000	0.000
205	A	363	GLN	0	-0.020	-0.028	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	364	TYR	0	0.013	0.003	40.855	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	365	TYR	0	-0.049	-0.043	40.499	0.000	0.000	0.000	0.000	0.000	0.000
208	A	366	ILE	0	0.027	0.023	45.158	0.000	0.000	0.000	0.000	0.000	0.000
209	A	367	ASP	-1	-0.860	-0.908	46.332	0.017	0.017	0.000	0.000	0.000	0.000
210	A	368	LYS	1	0.766	0.907	43.980	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	369	LEU	0	-0.034	0.001	49.255	0.002	0.002	0.000	0.000	0.000	0.000
212	A	370	GLU	-1	-0.852	-0.916	51.706	0.022	0.022	0.000	0.000	0.000	0.000
213	A	371	TYR	0	-0.002	-0.012	53.015	0.002	0.002	0.000	0.000	0.000	0.000
214	A	372	LEU	0	-0.007	0.003	58.313	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	373	ASP	-1	-0.913	-0.952	61.690	0.019	0.019	0.000	0.000	0.000	0.000
216	A	374	GLU	-1	-0.927	-0.980	61.537	0.013	0.013	0.000	0.000	0.000	0.000
217	A	375	LYS	1	0.955	0.979	61.707	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	376	GLN	0	-0.076	-0.035	58.637	0.000	0.000	0.000	0.000	0.000	0.000
219	A	377	ARG	1	0.928	0.973	55.790	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	378	ASP	-1	-0.763	-0.885	55.164	0.020	0.020	0.000	0.000	0.000	0.000
221	A	379	PRO	0	0.043	0.020	54.179	0.001	0.001	0.000	0.000	0.000	0.000
222	A	380	ARG	1	0.866	0.922	51.801	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	381	ILE	0	-0.013	0.002	49.799	0.002	0.002	0.000	0.000	0.000	0.000
224	A	382	GLU	-1	-0.890	-0.953	48.716	0.019	0.019	0.000	0.000	0.000	0.000
225	A	383	ALA	0	-0.053	-0.010	48.349	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	384	SER	0	-0.051	-0.024	45.450	0.001	0.001	0.000	0.000	0.000	0.000
227	A	385	LYS	1	0.950	0.963	41.435	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	386	VAL	0	0.017	0.007	39.410	0.002	0.002	0.000	0.000	0.000	0.000
229	A	387	LEU	0	-0.012	-0.013	40.174	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	388	LEU	0	-0.060	-0.017	39.763	0.004	0.004	0.000	0.000	0.000	0.000
231	A	389	CYS	0	-0.011	-0.012	39.749	0.006	0.006	0.000	0.000	0.000	0.000
232	A	390	HIS	0	-0.001	0.039	39.169	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	391	GLY	0	0.061	0.037	42.077	0.005	0.005	0.000	0.000	0.000	0.000
234	A	392	GLU	-1	-0.972	-0.987	44.316	0.054	0.054	0.000	0.000	0.000	0.000
235	A	393	LEU	0	-0.032	-0.006	46.860	0.003	0.003	0.000	0.000	0.000	0.000
236	A	394	ARG	1	0.868	0.960	49.611	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	395	SER	0	0.058	0.027	52.950	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	396	LYS	1	0.969	0.961	56.112	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	397	SER	0	-0.036	-0.002	59.181	0.000	0.000	0.000	0.000	0.000	0.000
240	A	398	GLY	0	0.046	0.029	57.596	0.000	0.000	0.000	0.000	0.000	0.000
241	A	399	HIS	0	-0.052	-0.045	56.510	0.001	0.001	0.000	0.000	0.000	0.000
242	A	400	LYS	1	0.972	0.977	48.592	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	401	LEU	0	-0.023	0.000	52.500	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	402	TYR	0	0.010	-0.035	42.898	0.004	0.004	0.000	0.000	0.000	0.000
245	A	403	ILE	0	-0.037	0.000	47.712	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	404	PHE	0	0.054	0.012	44.518	0.003	0.003	0.000	0.000	0.000	0.000
247	A	405	LEU	0	-0.026	-0.010	44.227	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	406	PHE	0	0.054	0.008	44.226	0.002	0.002	0.000	0.000	0.000	0.000
249	A	407	GLN	0	-0.004	-0.016	41.613	0.002	0.002	0.000	0.000	0.000	0.000
250	A	408	ASP	-1	-0.842	-0.917	45.307	0.026	0.026	0.000	0.000	0.000	0.000
251	A	409	ILE	0	-0.051	-0.026	48.627	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	410	LEU	0	0.000	0.013	49.007	0.002	0.002	0.000	0.000	0.000	0.000
253	A	411	VAL	0	0.026	0.010	49.968	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	412	LEU	0	-0.009	0.000	50.670	0.003	0.003	0.000	0.000	0.000	0.000
255	A	413	THR	0	0.001	-0.011	50.708	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	414	ARG	1	0.899	0.940	53.070	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	415	PRO	0	0.024	0.015	50.156	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	416	VAL	0	0.004	0.020	52.195	0.000	0.000	0.000	0.000	0.000	0.000
259	A	417	THR	0	-0.018	-0.016	52.530	0.000	0.000	0.000	0.000	0.000	0.000
260	A	418	ARG	1	0.933	0.951	52.190	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	419	ASN	0	-0.004	-0.006	52.141	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	420	GLU	-1	-0.805	-0.887	46.861	0.040	0.040	0.000	0.000	0.000	0.000
263	A	421	ARG	1	0.816	0.906	47.079	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	422	HIS	0	0.006	-0.001	46.843	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	423	SER	0	-0.023	0.005	48.606	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	424	TYR	0	0.039	-0.005	45.703	0.002	0.002	0.000	0.000	0.000	0.000
267	A	425	GLN	0	-0.036	-0.016	51.675	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	426	VAL	0	0.042	0.018	53.927	0.002	0.002	0.000	0.000	0.000	0.000
269	A	427	TYR	0	-0.059	-0.038	55.786	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	428	ARG	1	0.865	0.936	57.464	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	429	GLN	0	0.066	0.018	59.110	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	430	PRO	0	0.020	0.028	54.078	0.002	0.002	0.000	0.000	0.000	0.000
273	A	431	ILE	0	-0.004	0.003	54.338	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	432	PRO	0	0.025	0.023	53.264	0.002	0.002	0.000	0.000	0.000	0.000
275	A	433	VAL	0	0.009	-0.004	48.577	0.001	0.001	0.000	0.000	0.000	0.000
276	A	434	GLN	0	-0.016	-0.009	51.946	0.000	0.000	0.000	0.000	0.000	0.000
277	A	435	GLU	-1	-0.962	-0.992	54.489	0.023	0.023	0.000	0.000	0.000	0.000
278	A	436	LEU	0	-0.025	0.004	50.830	0.001	0.001	0.000	0.000	0.000	0.000
279	A	437	VAL	0	-0.012	-0.002	54.653	0.001	0.001	0.000	0.000	0.000	0.000
280	A	438	LEU	0	-0.030	-0.019	49.326	0.000	0.000	0.000	0.000	0.000	0.000
281	A	439	GLU	-1	-0.882	-0.946	53.620	0.038	0.038	0.000	0.000	0.000	0.000
282	A	440	ASP	-1	-0.838	-0.918	52.295	0.058	0.058	0.000	0.000	0.000	0.000
283	A	441	LEU	0	-0.094	-0.028	53.837	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	442	GLN	0	0.026	0.006	54.381	0.004	0.004	0.000	0.000	0.000	0.000
285	A	443	ASP	-1	-0.834	-0.933	52.975	0.061	0.061	0.000	0.000	0.000	0.000
286	A	444	GLY	0	-0.064	-0.050	55.947	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	445	ASP	-1	-0.847	-0.900	58.923	0.045	0.045	0.000	0.000	0.000	0.000
288	A	446	VAL	0	-0.059	-0.039	59.281	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	447	ARG	1	0.951	0.969	59.939	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	448	MET	0	-0.028	0.014	55.451	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	462	ALA	0	-0.011	0.001	56.617	0.001	0.001	0.000	0.000	0.000	0.000
292	A	463	LYS	1	0.991	0.998	51.767	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	464	ASN	0	0.028	0.009	48.841	0.000	0.000	0.000	0.000	0.000	0.000
294	A	465	ILE	0	0.009	-0.004	50.772	0.000	0.000	0.000	0.000	0.000	0.000
295	A	466	PHE	0	0.036	0.014	48.969	0.001	0.001	0.000	0.000	0.000	0.000
296	A	467	ARG	1	0.893	0.943	53.414	-0.040	-0.040	0.000	0.000	0.000	0.000
297	A	468	ILE	0	0.019	0.031	51.999	0.001	0.001	0.000	0.000	0.000	0.000
298	A	469	ARG	1	0.876	0.921	55.269	-0.034	-0.034	0.000	0.000	0.000	0.000
299	A	470	PHE	0	0.072	0.055	57.364	0.001	0.001	0.000	0.000	0.000	0.000
300	A	471	HIS	0	0.057	0.021	59.322	0.001	0.001	0.000	0.000	0.000	0.000
301	A	472	ASP	-1	-0.918	-1.009	60.654	0.028	0.028	0.000	0.000	0.000	0.000
302	A	473	PRO	0	-0.068	-0.016	63.749	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	474	SER	0	-0.009	0.016	62.651	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	475	PRO	0	0.000	-0.015	64.928	0.000	0.000	0.000	0.000	0.000	0.000
305	A	476	ALA	0	0.009	0.021	64.326	0.001	0.001	0.000	0.000	0.000	0.000
306	A	477	GLN	0	-0.034	-0.014	58.072	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	478	SER	0	0.005	-0.009	59.383	0.001	0.001	0.000	0.000	0.000	0.000
308	A	479	HIS	0	-0.025	-0.022	55.951	0.000	0.000	0.000	0.000	0.000	0.000
309	A	480	THR	0	-0.029	-0.019	56.448	0.000	0.000	0.000	0.000	0.000	0.000
310	A	481	LEU	0	-0.025	-0.016	51.316	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	482	GLN	0	-0.063	-0.033	51.407	0.000	0.000	0.000	0.000	0.000	0.000
312	A	483	ALA	0	-0.001	0.007	46.268	0.000	0.000	0.000	0.000	0.000	0.000
313	A	484	ASN	0	-0.032	-0.035	43.595	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	485	ASP	-1	-0.855	-0.940	43.002	0.088	0.088	0.000	0.000	0.000	0.000
315	A	486	VAL	0	0.040	0.014	45.313	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	487	PHE	0	0.020	0.003	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	488	HIS	0	0.023	0.032	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	489	LYS	1	0.840	0.901	42.932	-0.063	-0.063	0.000	0.000	0.000	0.000
319	A	490	GLN	0	0.017	0.019	41.985	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	491	GLN	0	0.010	0.009	37.272	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	492	TRP	0	0.064	0.030	41.496	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	493	PHE	0	-0.013	-0.007	44.634	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	494	ASN	0	-0.014	-0.023	40.961	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	495	CYS	0	-0.013	0.014	40.938	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	496	ILE	0	0.030	0.013	43.083	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	497	ARG	1	0.947	0.974	45.958	-0.060	-0.060	0.000	0.000	0.000	0.000
327	A	498	ALA	0	-0.018	-0.012	42.606	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	499	ALA	0	0.045	0.030	44.641	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	500	ILE	0	0.001	-0.010	45.952	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	501	ALA	0	-0.035	-0.024	46.441	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	502	HIS	0	0.018	0.010	42.813	0.000	0.000	0.000	0.000	0.000	0.000
332	A	503	HIS	0	0.011	0.013	46.256	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	504	HIS	0	0.010	0.001	49.458	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	505	HIS	0	-0.053	-0.018	45.376	0.000	0.000	0.000	0.000	0.000	0.000
335	A	506	HIS	0	-0.069	-0.032	44.133	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	507	HIS	0	-0.067	-0.015	49.621	-0.004	-0.004	0.000	0.000	0.000	0.000

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