FMO DATABASE

FMODB ID: R85N8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5133433.495724
FMO2-HF: Nuclear repulsion	4995495.631598
FMO2-HF: Total energy	-137937.864126
FMO2-MP2: Total energy	-138342.271633

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.
-16.801	-5.99	11.263	-6.654	-15.423	-0.026

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 : 0.013 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	161	ASP	-1	-0.854	-0.909	2.203	-10.451	-4.425	1.894	-3.435	-4.486	-0.011
4	A	162	ILE	0	-0.046	0.003	2.199	-0.532	0.344	3.040	-1.108	-2.808	-0.003
5	A	163	THR	0	0.006	0.007	4.770	0.514	0.525	-0.001	-0.014	0.004	0.000
6	A	164	MET	0	0.023	0.002	6.879	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	165	LYS	1	0.883	0.925	8.684	0.846	0.846	0.000	0.000	0.000	0.000
8	A	166	GLU	-1	-0.898	-0.938	6.642	-0.787	-0.787	0.000	0.000	0.000	0.000
9	A	167	SER	0	-0.023	-0.001	7.023	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	168	LEU	0	0.018	0.012	8.184	0.192	0.192	0.000	0.000	0.000	0.000
11	A	169	THR	0	0.003	-0.009	9.331	0.032	0.032	0.000	0.000	0.000	0.000
12	A	170	THR	0	0.038	0.004	8.282	0.035	0.035	0.000	0.000	0.000	0.000
13	A	171	ARG	1	0.856	0.924	8.377	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	172	GLU	-1	-0.726	-0.827	8.399	0.450	0.450	0.000	0.000	0.000	0.000
15	A	173	ILE	0	0.019	0.016	2.893	-0.420	0.097	0.082	-0.169	-0.430	0.001
16	A	174	ARG	1	0.811	0.888	5.189	-0.248	-0.085	-0.001	-0.002	-0.160	0.000
17	A	175	ARG	1	0.786	0.872	7.008	-0.222	-0.222	0.000	0.000	0.000	0.000
18	A	176	GLN	0	-0.031	-0.031	4.560	-0.553	-0.422	-0.001	-0.010	-0.120	0.000
19	A	177	GLU	-1	-0.793	-0.877	2.222	1.045	1.292	2.621	-0.715	-2.154	0.001
20	A	178	ALA	0	-0.028	-0.010	3.665	-0.880	-0.930	0.002	0.234	-0.187	0.000
21	A	179	ILE	0	0.013	-0.001	6.766	-0.191	-0.191	0.000	0.000	0.000	0.000
22	A	180	TYR	0	-0.043	-0.036	2.405	-3.294	-0.676	3.629	-1.422	-4.826	-0.014
23	A	181	GLU	-1	-0.897	-0.931	4.741	1.143	1.280	-0.001	-0.003	-0.132	0.000
24	A	182	MET	0	-0.051	-0.021	5.862	0.011	0.011	0.000	0.000	0.000	0.000
25	A	183	SER	0	0.030	0.002	7.363	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	184	ARG	1	0.915	0.946	4.262	-1.673	-1.538	-0.001	-0.010	-0.124	0.000
27	A	185	GLY	0	0.012	0.005	8.480	0.025	0.025	0.000	0.000	0.000	0.000
28	A	186	GLU	-1	-0.723	-0.819	11.196	0.096	0.096	0.000	0.000	0.000	0.000
29	A	187	GLN	0	0.000	-0.007	9.369	0.046	0.046	0.000	0.000	0.000	0.000
30	A	188	ASP	-1	-0.899	-0.948	11.633	0.526	0.526	0.000	0.000	0.000	0.000
31	A	189	LEU	0	-0.054	-0.019	14.312	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	190	ILE	0	-0.010	-0.022	15.732	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	191	GLU	-1	-0.836	-0.923	16.478	0.033	0.033	0.000	0.000	0.000	0.000
34	A	192	ASP	-1	-0.788	-0.896	18.601	0.237	0.237	0.000	0.000	0.000	0.000
35	A	193	LEU	0	-0.067	-0.033	20.464	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	194	LYS	1	0.852	0.937	19.389	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	195	LEU	0	-0.027	-0.005	22.325	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	196	ALA	0	0.013	0.009	24.551	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	197	ARG	1	0.847	0.902	26.497	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	198	LYS	1	0.873	0.918	27.526	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	199	ALA	0	-0.014	-0.005	27.678	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	200	TYR	0	0.007	-0.006	26.800	0.000	0.000	0.000	0.000	0.000	0.000
43	A	201	HIS	0	0.010	0.013	31.222	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	202	ASP	-1	-0.783	-0.894	32.399	0.033	0.033	0.000	0.000	0.000	0.000
45	A	203	PRO	0	-0.047	-0.023	32.737	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	204	MET	0	0.020	0.016	33.929	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	205	LEU	0	0.049	0.031	37.170	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	206	LYS	1	0.820	0.910	35.147	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	207	LEU	0	-0.032	-0.007	38.364	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	208	SER	0	0.012	0.015	41.659	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	209	ILE	0	-0.087	-0.032	39.028	0.000	0.000	0.000	0.000	0.000	0.000
52	A	210	MET	0	-0.007	-0.004	36.783	0.002	0.002	0.000	0.000	0.000	0.000
53	A	211	SER	0	-0.011	-0.023	41.441	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	212	GLU	-1	-0.880	-0.959	40.157	0.031	0.031	0.000	0.000	0.000	0.000
55	A	213	GLU	-1	-0.939	-0.952	40.002	0.038	0.038	0.000	0.000	0.000	0.000
56	A	214	GLU	-1	-0.786	-0.872	40.515	0.052	0.052	0.000	0.000	0.000	0.000
57	A	215	LEU	0	-0.006	-0.006	35.681	0.005	0.005	0.000	0.000	0.000	0.000
58	A	216	THR	0	0.002	-0.010	35.614	0.003	0.003	0.000	0.000	0.000	0.000
59	A	217	HIS	0	-0.043	-0.014	36.002	0.000	0.000	0.000	0.000	0.000	0.000
60	A	218	ILE	0	-0.050	-0.034	33.166	0.004	0.004	0.000	0.000	0.000	0.000
61	A	219	PHE	0	-0.028	-0.024	29.682	0.006	0.006	0.000	0.000	0.000	0.000
62	A	220	GLY	0	0.029	0.027	30.954	0.003	0.003	0.000	0.000	0.000	0.000
63	A	221	ASP	-1	-0.875	-0.928	30.284	0.051	0.051	0.000	0.000	0.000	0.000
64	A	222	LEU	0	-0.021	-0.001	25.253	0.000	0.000	0.000	0.000	0.000	0.000
65	A	223	ASP	-1	-0.814	-0.904	24.953	0.058	0.058	0.000	0.000	0.000	0.000
66	A	224	SER	0	-0.008	-0.005	25.866	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	225	TYR	0	-0.066	-0.066	24.325	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	226	ILE	0	0.020	0.029	20.969	0.002	0.002	0.000	0.000	0.000	0.000
69	A	227	PRO	0	0.048	0.017	20.935	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	228	LEU	0	-0.048	-0.009	20.974	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	229	HIS	0	0.015	0.011	17.121	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	230	GLU	-1	-0.850	-0.938	16.747	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	231	ASP	-1	-0.762	-0.843	17.449	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	232	LEU	0	-0.026	-0.005	14.207	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	233	LEU	0	0.000	-0.011	11.361	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	234	THR	0	-0.033	-0.014	13.504	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	235	ARG	1	0.859	0.911	15.900	0.053	0.053	0.000	0.000	0.000	0.000
78	A	236	ILE	0	-0.008	-0.008	10.080	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	237	GLY	0	0.001	0.021	11.585	-0.084	-0.084	0.000	0.000	0.000	0.000
80	A	238	GLU	-1	-0.964	-0.986	12.619	-0.281	-0.281	0.000	0.000	0.000	0.000
81	A	239	ALA	0	-0.070	-0.024	13.880	0.012	0.012	0.000	0.000	0.000	0.000
82	A	240	THR	0	-0.081	-0.050	8.488	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	241	LYS	1	0.829	0.926	10.544	0.469	0.469	0.000	0.000	0.000	0.000
84	A	242	PRO	0	0.009	-0.008	10.159	-0.160	-0.160	0.000	0.000	0.000	0.000
85	A	243	ASP	-1	-0.887	-0.941	8.867	-0.940	-0.940	0.000	0.000	0.000	0.000
86	A	244	GLY	0	0.006	0.001	5.852	-0.484	-0.484	0.000	0.000	0.000	0.000
87	A	245	THR	0	-0.082	-0.046	5.952	0.058	0.058	0.000	0.000	0.000	0.000
88	A	246	VAL	0	0.058	0.020	7.813	0.007	0.007	0.000	0.000	0.000	0.000
89	A	247	GLU	-1	-0.856	-0.911	9.967	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	248	GLN	0	-0.038	-0.031	13.024	0.083	0.083	0.000	0.000	0.000	0.000
91	A	249	ILE	0	0.019	0.005	11.298	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	250	GLY	0	0.025	0.008	14.910	0.008	0.008	0.000	0.000	0.000	0.000
93	A	251	HIS	0	0.036	0.017	16.999	0.025	0.025	0.000	0.000	0.000	0.000
94	A	252	ILE	0	0.001	0.007	15.515	0.005	0.005	0.000	0.000	0.000	0.000
95	A	253	LEU	0	0.017	-0.004	14.028	0.009	0.009	0.000	0.000	0.000	0.000
96	A	254	VAL	0	0.001	0.004	18.197	0.007	0.007	0.000	0.000	0.000	0.000
97	A	255	SER	0	-0.041	-0.021	21.537	0.000	0.000	0.000	0.000	0.000	0.000
98	A	256	TRP	0	-0.097	-0.050	17.530	0.007	0.007	0.000	0.000	0.000	0.000
99	A	257	LEU	0	0.020	0.001	17.713	0.007	0.007	0.000	0.000	0.000	0.000
100	A	258	PRO	0	0.012	0.008	21.287	0.008	0.008	0.000	0.000	0.000	0.000
101	A	259	ARG	1	0.836	0.901	22.549	0.020	0.020	0.000	0.000	0.000	0.000
102	A	260	LEU	0	-0.004	0.010	19.465	0.001	0.001	0.000	0.000	0.000	0.000
103	A	261	ASN	0	-0.039	-0.024	23.925	0.006	0.006	0.000	0.000	0.000	0.000
104	A	262	ALA	0	0.026	0.017	26.073	0.001	0.001	0.000	0.000	0.000	0.000
105	A	263	TYR	0	0.001	-0.020	21.724	0.001	0.001	0.000	0.000	0.000	0.000
106	A	264	ARG	1	0.833	0.890	27.281	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	265	GLY	0	-0.002	0.002	30.253	0.002	0.002	0.000	0.000	0.000	0.000
108	A	266	TYR	0	0.014	-0.011	27.364	0.000	0.000	0.000	0.000	0.000	0.000
109	A	267	CYS	0	-0.020	-0.022	27.247	0.008	0.008	0.000	0.000	0.000	0.000
110	A	268	SER	0	-0.131	-0.050	29.871	0.001	0.001	0.000	0.000	0.000	0.000
111	A	269	ASN	0	0.036	0.018	33.174	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	270	GLN	0	-0.001	-0.009	27.712	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	271	LEU	0	-0.022	-0.008	32.612	0.002	0.002	0.000	0.000	0.000	0.000
114	A	272	ALA	0	0.030	0.009	35.376	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	273	ALA	0	0.025	0.026	33.777	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	274	LYS	1	0.869	0.944	32.316	-0.111	-0.111	0.000	0.000	0.000	0.000
117	A	275	ALA	0	-0.007	0.001	35.478	0.000	0.000	0.000	0.000	0.000	0.000
118	A	276	LEU	0	-0.010	0.007	38.749	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	277	LEU	0	0.020	-0.003	33.457	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	278	ASP	-1	-0.872	-0.963	37.077	0.094	0.094	0.000	0.000	0.000	0.000
121	A	279	GLN	0	-0.039	-0.012	39.345	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	280	LYS	1	0.882	0.934	39.689	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	281	LYS	1	0.885	0.953	36.096	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	282	GLN	0	-0.085	-0.043	41.325	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	283	ASP	-1	-0.854	-0.926	42.800	0.053	0.053	0.000	0.000	0.000	0.000
126	A	284	PRO	0	0.025	-0.009	42.604	0.004	0.004	0.000	0.000	0.000	0.000
127	A	285	ARG	1	0.878	0.933	42.530	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	286	VAL	0	-0.013	-0.001	38.163	0.003	0.003	0.000	0.000	0.000	0.000
129	A	287	GLN	0	-0.035	-0.026	38.044	0.010	0.010	0.000	0.000	0.000	0.000
130	A	288	ASP	-1	-0.920	-0.949	37.758	0.075	0.075	0.000	0.000	0.000	0.000
131	A	289	PHE	0	0.005	0.000	33.736	0.002	0.002	0.000	0.000	0.000	0.000
132	A	290	LEU	0	-0.002	-0.012	32.906	0.006	0.006	0.000	0.000	0.000	0.000
133	A	291	GLN	0	-0.029	-0.011	33.046	0.012	0.012	0.000	0.000	0.000	0.000
134	A	292	ARG	1	1.013	1.015	33.702	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	293	CYS	0	-0.077	-0.042	30.131	0.003	0.003	0.000	0.000	0.000	0.000
136	A	294	LEU	0	-0.060	-0.015	28.499	0.011	0.011	0.000	0.000	0.000	0.000
137	A	295	GLU	-1	-0.939	-0.962	29.391	0.108	0.108	0.000	0.000	0.000	0.000
138	A	296	SER	0	-0.070	-0.022	29.118	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	297	PRO	0	-0.005	-0.026	24.389	0.010	0.010	0.000	0.000	0.000	0.000
140	A	298	PHE	0	0.004	-0.002	23.556	0.020	0.020	0.000	0.000	0.000	0.000
141	A	299	SER	0	0.044	0.034	23.349	0.018	0.018	0.000	0.000	0.000	0.000
142	A	300	ARG	1	0.826	0.897	18.773	-0.269	-0.269	0.000	0.000	0.000	0.000
143	A	301	LYS	1	0.910	0.957	22.895	-0.215	-0.215	0.000	0.000	0.000	0.000
144	A	302	LEU	0	-0.012	0.015	20.611	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	303	ASP	-1	-0.798	-0.924	25.251	0.134	0.134	0.000	0.000	0.000	0.000
146	A	304	LEU	0	0.017	0.005	27.093	0.006	0.006	0.000	0.000	0.000	0.000
147	A	305	TRP	0	0.014	-0.007	28.170	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	306	SER	0	-0.022	-0.005	23.467	0.008	0.008	0.000	0.000	0.000	0.000
149	A	307	PHE	0	-0.001	-0.004	22.192	0.006	0.006	0.000	0.000	0.000	0.000
150	A	308	LEU	0	-0.012	0.002	24.782	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	309	ASP	-1	-0.774	-0.818	24.849	0.158	0.158	0.000	0.000	0.000	0.000
152	A	310	ILE	0	0.026	0.022	19.504	0.012	0.012	0.000	0.000	0.000	0.000
153	A	311	PRO	0	0.034	0.021	20.933	0.013	0.013	0.000	0.000	0.000	0.000
154	A	312	ARG	1	0.839	0.881	22.049	-0.155	-0.155	0.000	0.000	0.000	0.000
155	A	313	SER	0	-0.019	-0.009	20.030	0.016	0.016	0.000	0.000	0.000	0.000
156	A	314	ARG	1	0.861	0.926	11.780	-0.219	-0.219	0.000	0.000	0.000	0.000
157	A	315	LEU	0	0.030	0.014	17.954	0.010	0.010	0.000	0.000	0.000	0.000
158	A	316	VAL	0	-0.017	-0.013	20.192	0.000	0.000	0.000	0.000	0.000	0.000
159	A	317	LYS	1	0.863	0.921	14.976	-0.282	-0.282	0.000	0.000	0.000	0.000
160	A	318	TYR	0	-0.012	-0.026	14.895	0.030	0.030	0.000	0.000	0.000	0.000
161	A	319	PRO	0	0.010	0.003	16.073	0.008	0.008	0.000	0.000	0.000	0.000
162	A	320	LEU	0	-0.038	-0.019	15.246	0.006	0.006	0.000	0.000	0.000	0.000
163	A	321	LEU	0	0.018	0.013	10.093	0.035	0.035	0.000	0.000	0.000	0.000
164	A	322	LEU	0	0.033	0.012	12.283	0.027	0.027	0.000	0.000	0.000	0.000
165	A	323	LYS	1	0.880	0.939	14.747	-0.196	-0.196	0.000	0.000	0.000	0.000
166	A	324	GLU	-1	-0.764	-0.849	10.055	0.626	0.626	0.000	0.000	0.000	0.000
167	A	325	ILE	0	0.021	0.004	9.709	0.055	0.055	0.000	0.000	0.000	0.000
168	A	326	LEU	0	0.000	0.019	11.918	0.004	0.004	0.000	0.000	0.000	0.000
169	A	327	LYS	1	0.805	0.905	12.607	-0.564	-0.564	0.000	0.000	0.000	0.000
170	A	328	HIS	0	-0.082	-0.044	10.257	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	329	THR	0	0.018	-0.005	12.975	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	330	PRO	0	-0.058	-0.032	14.351	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	331	LYS	1	0.982	0.985	17.466	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	332	GLU	-1	-0.904	-0.961	19.571	0.050	0.050	0.000	0.000	0.000	0.000
175	A	333	HIS	0	-0.020	0.010	14.599	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	334	PRO	0	0.058	0.020	19.170	0.012	0.012	0.000	0.000	0.000	0.000
177	A	335	ASP	-1	-0.710	-0.895	15.114	0.051	0.051	0.000	0.000	0.000	0.000
178	A	336	VAL	0	-0.052	-0.012	18.584	0.020	0.020	0.000	0.000	0.000	0.000
179	A	337	GLN	0	-0.006	-0.007	20.182	0.007	0.007	0.000	0.000	0.000	0.000
180	A	338	LEU	0	0.003	0.011	19.882	0.000	0.000	0.000	0.000	0.000	0.000
181	A	339	LEU	0	0.015	-0.009	14.881	0.002	0.002	0.000	0.000	0.000	0.000
182	A	340	GLU	-1	-0.953	-0.972	18.904	0.123	0.123	0.000	0.000	0.000	0.000
183	A	341	ASP	-1	-0.852	-0.920	22.003	0.053	0.053	0.000	0.000	0.000	0.000
184	A	342	ALA	0	-0.030	-0.016	19.148	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	343	ILE	0	-0.036	-0.026	18.329	0.010	0.010	0.000	0.000	0.000	0.000
186	A	344	LEU	0	-0.021	-0.013	21.261	0.002	0.002	0.000	0.000	0.000	0.000
187	A	345	ILE	0	0.017	0.016	23.191	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	346	ILE	0	-0.013	-0.004	19.701	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	347	GLN	0	0.027	0.004	22.759	0.018	0.018	0.000	0.000	0.000	0.000
190	A	348	GLY	0	0.036	0.040	25.004	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	349	VAL	0	0.004	0.000	24.085	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	350	LEU	0	-0.021	-0.006	21.812	0.000	0.000	0.000	0.000	0.000	0.000
193	A	351	SER	0	-0.032	-0.027	26.248	0.001	0.001	0.000	0.000	0.000	0.000
194	A	352	ASP	-1	-0.814	-0.875	29.583	0.057	0.057	0.000	0.000	0.000	0.000
195	A	353	ILE	0	0.007	0.000	25.975	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	354	ASN	0	-0.078	-0.035	29.300	0.003	0.003	0.000	0.000	0.000	0.000
197	A	355	LEU	0	0.010	-0.002	30.842	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	356	LYS	1	0.916	0.982	33.201	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	357	LYS	1	0.914	0.946	31.732	-0.100	-0.100	0.000	0.000	0.000	0.000
200	A	358	GLY	0	-0.004	0.000	34.068	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	359	GLU	-1	-0.873	-0.954	36.605	0.049	0.049	0.000	0.000	0.000	0.000
202	A	360	SER	0	-0.029	-0.027	36.764	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	361	GLU	-1	-0.858	-0.899	36.486	0.084	0.084	0.000	0.000	0.000	0.000
204	A	362	CYS	0	-0.049	-0.015	39.247	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	363	GLN	0	-0.025	-0.030	41.976	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	364	TYR	0	0.040	0.018	41.063	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	365	TYR	0	-0.031	-0.028	40.767	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	366	ILE	0	0.026	0.020	45.387	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	367	ASP	-1	-0.864	-0.911	46.202	0.041	0.041	0.000	0.000	0.000	0.000
210	A	368	LYS	1	0.750	0.890	43.816	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	369	LEU	0	-0.033	0.003	49.458	0.000	0.000	0.000	0.000	0.000	0.000
212	A	370	GLU	-1	-0.842	-0.902	51.930	0.037	0.037	0.000	0.000	0.000	0.000
213	A	371	TYR	0	-0.007	-0.014	53.639	0.001	0.001	0.000	0.000	0.000	0.000
214	A	372	LEU	0	-0.001	0.006	58.541	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	373	ASP	-1	-0.824	-0.903	61.899	0.028	0.028	0.000	0.000	0.000	0.000
216	A	374	GLU	-1	-0.913	-0.974	61.785	0.027	0.027	0.000	0.000	0.000	0.000
217	A	375	LYS	1	0.838	0.916	61.944	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	376	GLN	0	-0.068	-0.030	58.842	0.000	0.000	0.000	0.000	0.000	0.000
219	A	377	ARG	1	0.861	0.929	54.898	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	378	ASP	-1	-0.760	-0.868	55.498	0.035	0.035	0.000	0.000	0.000	0.000
221	A	379	PRO	0	0.045	0.018	54.413	0.001	0.001	0.000	0.000	0.000	0.000
222	A	380	ARG	1	0.842	0.902	52.071	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	381	ILE	0	-0.017	-0.005	50.084	0.002	0.002	0.000	0.000	0.000	0.000
224	A	382	GLU	-1	-0.810	-0.908	48.936	0.039	0.039	0.000	0.000	0.000	0.000
225	A	383	ALA	0	-0.033	0.002	48.476	0.000	0.000	0.000	0.000	0.000	0.000
226	A	384	SER	0	-0.029	-0.011	45.675	0.002	0.002	0.000	0.000	0.000	0.000
227	A	385	LYS	1	0.871	0.930	41.496	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	386	VAL	0	0.032	0.006	39.685	0.003	0.003	0.000	0.000	0.000	0.000
229	A	387	LEU	0	-0.022	-0.011	40.455	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	388	LEU	0	-0.049	-0.012	39.999	0.004	0.004	0.000	0.000	0.000	0.000
231	A	389	CYS	0	-0.035	-0.027	39.944	0.005	0.005	0.000	0.000	0.000	0.000
232	A	390	HIS	0	0.005	0.017	39.349	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	391	GLY	0	0.056	0.038	42.193	0.004	0.004	0.000	0.000	0.000	0.000
234	A	392	GLU	-1	-0.892	-0.934	44.411	0.062	0.062	0.000	0.000	0.000	0.000
235	A	393	LEU	0	-0.030	-0.004	46.900	0.002	0.002	0.000	0.000	0.000	0.000
236	A	394	ARG	1	0.879	0.951	49.655	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	395	SER	0	0.042	0.024	52.969	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	396	LYS	1	1.002	0.964	56.155	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	397	SER	0	-0.041	-0.010	59.206	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	398	GLY	0	0.062	0.037	57.586	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	399	HIS	0	-0.019	-0.019	56.507	0.001	0.001	0.000	0.000	0.000	0.000
242	A	400	LYS	1	0.889	0.927	47.687	-0.065	-0.065	0.000	0.000	0.000	0.000
243	A	401	LEU	0	-0.040	-0.001	52.580	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	402	TYR	0	0.011	-0.023	43.023	0.003	0.003	0.000	0.000	0.000	0.000
245	A	403	ILE	0	-0.045	-0.006	48.159	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	404	PHE	0	0.047	0.010	44.800	0.003	0.003	0.000	0.000	0.000	0.000
247	A	405	LEU	0	-0.020	-0.007	44.290	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	406	PHE	0	0.052	0.005	44.455	0.003	0.003	0.000	0.000	0.000	0.000
249	A	407	GLN	0	0.002	-0.006	42.368	0.000	0.000	0.000	0.000	0.000	0.000
250	A	408	ASP	-1	-0.857	-0.926	45.597	0.046	0.046	0.000	0.000	0.000	0.000
251	A	409	ILE	0	-0.053	-0.023	48.905	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	410	LEU	0	-0.001	0.011	49.256	0.003	0.003	0.000	0.000	0.000	0.000
253	A	411	VAL	0	0.028	0.011	50.179	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	412	LEU	0	-0.003	0.006	50.851	0.003	0.003	0.000	0.000	0.000	0.000
255	A	413	THR	0	0.003	-0.012	50.883	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	414	ARG	1	0.883	0.936	53.187	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	415	PRO	0	0.016	0.007	50.130	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	416	VAL	0	-0.010	0.013	52.299	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	417	THR	0	-0.003	-0.004	52.642	0.001	0.001	0.000	0.000	0.000	0.000
260	A	418	ARG	1	0.913	0.935	52.303	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	419	ASN	0	0.000	-0.004	52.277	0.000	0.000	0.000	0.000	0.000	0.000
262	A	420	GLU	-1	-0.800	-0.873	47.088	0.056	0.056	0.000	0.000	0.000	0.000
263	A	421	ARG	1	0.826	0.913	47.286	-0.047	-0.047	0.000	0.000	0.000	0.000
264	A	422	HIS	0	0.009	0.004	46.392	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	423	SER	0	-0.026	-0.001	48.761	0.000	0.000	0.000	0.000	0.000	0.000
266	A	424	TYR	0	0.018	-0.016	46.023	0.001	0.001	0.000	0.000	0.000	0.000
267	A	425	GLN	0	-0.024	-0.009	51.837	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	426	VAL	0	0.042	0.020	54.031	0.001	0.001	0.000	0.000	0.000	0.000
269	A	427	TYR	0	-0.043	-0.027	55.971	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	428	ARG	1	0.871	0.935	57.637	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	429	GLN	0	0.062	0.011	59.313	0.000	0.000	0.000	0.000	0.000	0.000
272	A	430	PRO	0	0.014	0.017	54.280	0.001	0.001	0.000	0.000	0.000	0.000
273	A	431	ILE	0	-0.008	0.000	54.538	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	432	PRO	0	0.013	0.022	53.505	0.002	0.002	0.000	0.000	0.000	0.000
275	A	433	VAL	0	0.000	-0.012	48.859	0.000	0.000	0.000	0.000	0.000	0.000
276	A	434	GLN	0	-0.031	-0.004	52.208	0.000	0.000	0.000	0.000	0.000	0.000
277	A	435	GLU	-1	-0.908	-0.977	54.776	0.034	0.034	0.000	0.000	0.000	0.000
278	A	436	LEU	0	-0.023	0.007	51.076	0.000	0.000	0.000	0.000	0.000	0.000
279	A	437	VAL	0	-0.002	0.005	54.869	0.001	0.001	0.000	0.000	0.000	0.000
280	A	438	LEU	0	-0.023	-0.015	49.406	0.000	0.000	0.000	0.000	0.000	0.000
281	A	439	GLU	-1	-0.811	-0.892	53.768	0.042	0.042	0.000	0.000	0.000	0.000
282	A	440	ASP	-1	-0.831	-0.914	51.804	0.060	0.060	0.000	0.000	0.000	0.000
283	A	441	LEU	0	-0.086	-0.024	53.903	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	442	GLN	0	-0.014	-0.020	54.389	0.003	0.003	0.000	0.000	0.000	0.000
285	A	443	ASP	-1	-0.816	-0.927	52.930	0.059	0.059	0.000	0.000	0.000	0.000
286	A	444	GLY	0	-0.058	-0.044	55.895	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	445	ASP	-1	-0.834	-0.891	58.879	0.045	0.045	0.000	0.000	0.000	0.000
288	A	446	VAL	0	-0.057	-0.036	59.241	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	447	ARG	1	0.952	0.970	59.907	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	448	MET	0	-0.030	0.025	55.595	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	462	ALA	0	-0.004	-0.002	56.545	0.001	0.001	0.000	0.000	0.000	0.000
292	A	463	LYS	1	0.977	1.001	51.428	-0.062	-0.062	0.000	0.000	0.000	0.000
293	A	464	ASN	0	0.010	0.002	48.734	0.001	0.001	0.000	0.000	0.000	0.000
294	A	465	ILE	0	0.005	-0.002	50.767	0.001	0.001	0.000	0.000	0.000	0.000
295	A	466	PHE	0	0.034	0.020	48.944	0.001	0.001	0.000	0.000	0.000	0.000
296	A	467	ARG	1	0.844	0.905	53.471	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	468	ILE	0	0.014	0.026	52.106	0.001	0.001	0.000	0.000	0.000	0.000
298	A	469	ARG	1	0.802	0.857	55.407	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	470	PHE	0	0.052	0.037	57.553	0.001	0.001	0.000	0.000	0.000	0.000
300	A	471	HIS	0	0.031	0.016	59.524	0.000	0.000	0.000	0.000	0.000	0.000
301	A	472	ASP	-1	-0.886	-0.961	60.873	0.036	0.036	0.000	0.000	0.000	0.000
302	A	473	PRO	0	-0.027	-0.006	63.816	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	474	SER	0	-0.007	0.019	63.113	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	475	PRO	0	0.016	-0.003	65.170	0.000	0.000	0.000	0.000	0.000	0.000
305	A	476	ALA	0	0.007	0.011	64.516	0.001	0.001	0.000	0.000	0.000	0.000
306	A	477	GLN	0	-0.015	-0.001	58.388	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	478	SER	0	0.005	-0.006	59.525	0.001	0.001	0.000	0.000	0.000	0.000
308	A	479	HIS	0	-0.039	-0.025	56.101	0.000	0.000	0.000	0.000	0.000	0.000
309	A	480	THR	0	-0.018	-0.011	56.547	0.000	0.000	0.000	0.000	0.000	0.000
310	A	481	LEU	0	-0.028	-0.019	51.513	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	482	GLN	0	-0.065	-0.042	51.581	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	483	ALA	0	0.009	0.010	46.341	0.000	0.000	0.000	0.000	0.000	0.000
313	A	484	ASN	0	-0.032	-0.034	43.557	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	485	ASP	-1	-0.833	-0.923	43.041	0.087	0.087	0.000	0.000	0.000	0.000
315	A	486	VAL	0	0.036	0.014	45.236	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	487	PHE	0	0.017	0.001	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	488	HIS	0	-0.002	0.014	41.706	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	489	LYS	1	0.831	0.893	42.926	-0.062	-0.062	0.000	0.000	0.000	0.000
319	A	490	GLN	0	0.022	0.020	42.040	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	491	GLN	0	0.013	0.015	37.955	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	492	TRP	0	0.079	0.030	41.567	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	493	PHE	0	-0.001	-0.004	44.730	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	494	ASN	0	-0.003	-0.020	41.079	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	495	CYS	0	-0.040	0.000	41.088	0.000	0.000	0.000	0.000	0.000	0.000
325	A	496	ILE	0	0.029	0.009	43.248	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	497	ARG	1	0.955	0.979	45.729	-0.065	-0.065	0.000	0.000	0.000	0.000
327	A	498	ALA	0	-0.029	-0.015	42.802	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	499	ALA	0	0.040	0.026	44.852	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	500	ILE	0	0.002	-0.011	46.194	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	501	ALA	0	-0.035	-0.021	46.686	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	502	HIS	0	0.023	0.010	43.908	0.000	0.000	0.000	0.000	0.000	0.000
332	A	503	HIS	0	0.027	0.017	46.546	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	504	HIS	0	0.016	0.005	49.765	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	505	HIS	0	-0.060	-0.018	45.681	0.000	0.000	0.000	0.000	0.000	0.000
335	A	506	HIS	0	-0.089	-0.048	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	507	HIS	0	-0.056	-0.008	49.981	-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)