FMO DATABASE

FMODB ID: G6181

Calculation Name: 4M9R-A-Xray372

Preferred Name: Cell death protein 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4M9R

Chain ID: A

ChEMBL ID: CHEMBL1250361

UniProt ID: P42573

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3582331.567495
FMO2-HF: Nuclear repulsion	3478349.050252
FMO2-HF: Total energy	-103982.517242
FMO2-MP2: Total energy	-104280.596086

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:208:THR)

Summations of interaction energy for fragment #1(A:208:THR)

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.
2.228	3.559	-0.016	-0.543	-0.771	0.001

Interaction energy analysis for fragmet #1(A:208:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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	210	TYR	0	-0.033	-0.014	3.862	0.326	1.657	-0.016	-0.543	-0.771	0.001
4	A	211	ILE	0	-0.018	-0.018	5.845	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	212	PHE	0	-0.021	-0.008	8.806	0.092	0.092	0.000	0.000	0.000	0.000
6	A	213	HIS	0	-0.018	-0.001	8.365	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	214	GLU	-1	-0.771	-0.891	13.523	0.147	0.147	0.000	0.000	0.000	0.000
8	A	215	GLU	-1	-0.919	-0.971	14.591	0.355	0.355	0.000	0.000	0.000	0.000
9	A	216	ASP	-1	-0.839	-0.924	11.432	0.478	0.478	0.000	0.000	0.000	0.000
10	A	217	MET	0	-0.106	-0.033	14.262	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	218	ASN	0	-0.040	-0.006	17.323	0.000	0.000	0.000	0.000	0.000	0.000
12	A	219	PHE	0	0.006	-0.012	20.107	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	220	VAL	0	-0.050	-0.023	23.759	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	221	ASP	-1	-0.775	-0.853	27.383	0.089	0.089	0.000	0.000	0.000	0.000
15	A	222	ALA	0	0.071	0.019	30.740	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	223	PRO	0	0.005	0.004	33.908	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	224	THR	0	-0.022	-0.054	29.919	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	225	ILE	0	-0.015	0.002	30.364	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	226	SER	0	-0.073	-0.061	33.392	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	227	ARG	1	0.857	0.949	32.304	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	228	VAL	0	-0.020	-0.004	31.452	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	229	PHE	0	-0.007	-0.018	34.829	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	230	ASP	-1	-0.720	-0.861	36.227	0.020	0.020	0.000	0.000	0.000	0.000
24	A	231	GLU	-1	-0.850	-0.906	38.268	0.020	0.020	0.000	0.000	0.000	0.000
25	A	232	LYS	1	0.743	0.858	40.182	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	233	THR	0	0.010	-0.003	36.056	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	234	MET	0	-0.034	0.010	33.654	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	235	TYR	0	-0.058	-0.071	33.096	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	236	ARG	1	0.882	0.930	34.411	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	237	ASN	0	-0.042	-0.046	29.000	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	238	PHE	0	0.051	0.018	32.045	0.003	0.003	0.000	0.000	0.000	0.000
32	A	239	SER	0	-0.065	-0.040	34.145	0.003	0.003	0.000	0.000	0.000	0.000
33	A	240	SER	0	-0.008	-0.010	32.969	0.003	0.003	0.000	0.000	0.000	0.000
34	A	241	PRO	0	0.056	0.048	30.816	0.006	0.006	0.000	0.000	0.000	0.000
35	A	242	ARG	1	0.831	0.904	28.319	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	243	GLY	0	0.022	0.001	30.496	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	244	MET	0	-0.094	-0.032	29.652	0.003	0.003	0.000	0.000	0.000	0.000
38	A	245	CYS	0	0.024	0.012	24.305	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	246	LEU	0	-0.007	0.027	26.389	0.003	0.003	0.000	0.000	0.000	0.000
40	A	247	ILE	0	0.026	-0.005	20.940	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	248	ILE	0	0.011	0.004	24.529	0.004	0.004	0.000	0.000	0.000	0.000
42	A	249	ASN	0	-0.009	-0.017	20.327	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	250	ASN	0	0.033	0.034	23.168	0.017	0.017	0.000	0.000	0.000	0.000
44	A	251	GLU	-1	-0.767	-0.892	18.631	-0.199	-0.199	0.000	0.000	0.000	0.000
45	A	252	HIS	0	-0.036	-0.026	22.297	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	253	PHE	0	-0.051	-0.032	23.992	0.004	0.004	0.000	0.000	0.000	0.000
47	A	254	GLU	-1	-0.928	-0.946	28.584	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	255	GLN	0	-0.070	-0.041	31.491	0.000	0.000	0.000	0.000	0.000	0.000
49	A	256	MET	0	-0.059	-0.006	26.548	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	257	PRO	0	0.007	0.006	23.481	0.000	0.000	0.000	0.000	0.000	0.000
51	A	258	THR	0	0.021	0.010	20.801	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	259	ARG	1	0.806	0.914	18.717	0.165	0.165	0.000	0.000	0.000	0.000
53	A	260	ASN	0	0.001	-0.026	16.884	0.006	0.006	0.000	0.000	0.000	0.000
54	A	261	GLY	0	0.018	0.012	13.945	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	262	THR	0	0.001	0.010	14.278	0.004	0.004	0.000	0.000	0.000	0.000
56	A	263	LYS	1	0.814	0.898	15.675	0.207	0.207	0.000	0.000	0.000	0.000
57	A	264	ALA	0	0.076	0.043	11.604	0.039	0.039	0.000	0.000	0.000	0.000
58	A	265	ASP	-1	-0.776	-0.857	13.057	-0.355	-0.355	0.000	0.000	0.000	0.000
59	A	266	LYS	1	0.865	0.899	14.639	0.065	0.065	0.000	0.000	0.000	0.000
60	A	267	ASP	-1	-0.890	-0.933	15.293	0.034	0.034	0.000	0.000	0.000	0.000
61	A	268	ASN	0	0.018	0.012	10.427	0.124	0.124	0.000	0.000	0.000	0.000
62	A	269	LEU	0	0.007	-0.002	14.534	0.029	0.029	0.000	0.000	0.000	0.000
63	A	270	THR	0	-0.072	-0.056	17.437	0.015	0.015	0.000	0.000	0.000	0.000
64	A	271	ASN	0	0.014	0.003	15.150	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	272	LEU	0	0.022	0.032	15.530	0.008	0.008	0.000	0.000	0.000	0.000
66	A	273	PHE	0	0.012	-0.026	18.153	0.005	0.005	0.000	0.000	0.000	0.000
67	A	274	ARG	1	0.890	0.942	21.601	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	275	CYS	0	-0.001	0.028	19.520	0.004	0.004	0.000	0.000	0.000	0.000
69	A	276	MET	0	-0.066	-0.034	21.024	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	277	GLY	0	0.046	0.039	23.543	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	278	TYR	0	-0.073	-0.057	25.278	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	279	THR	0	0.003	-0.014	26.248	0.005	0.005	0.000	0.000	0.000	0.000
73	A	280	VAL	0	-0.031	-0.009	22.758	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	281	ILE	0	-0.052	-0.016	26.003	0.007	0.007	0.000	0.000	0.000	0.000
75	A	282	CYS	0	0.017	0.019	23.184	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	283	LYS	1	0.927	0.947	25.912	0.018	0.018	0.000	0.000	0.000	0.000
77	A	284	ASP	-1	-0.772	-0.867	23.252	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	285	ASN	0	-0.004	-0.010	24.953	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	286	LEU	0	0.011	0.025	27.657	0.006	0.006	0.000	0.000	0.000	0.000
80	A	287	THR	0	0.064	0.035	30.493	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	288	GLY	0	0.066	0.016	32.927	0.002	0.002	0.000	0.000	0.000	0.000
82	A	289	ARG	1	0.978	0.974	33.882	0.038	0.038	0.000	0.000	0.000	0.000
83	A	290	GLY	0	0.051	0.027	34.738	0.005	0.005	0.000	0.000	0.000	0.000
84	A	291	MET	0	-0.018	0.011	27.981	0.004	0.004	0.000	0.000	0.000	0.000
85	A	292	LEU	0	0.019	0.023	32.665	0.004	0.004	0.000	0.000	0.000	0.000
86	A	293	LEU	0	-0.036	-0.022	35.735	0.004	0.004	0.000	0.000	0.000	0.000
87	A	294	THR	0	-0.016	-0.024	31.483	0.006	0.006	0.000	0.000	0.000	0.000
88	A	295	ILE	0	0.002	0.002	30.425	0.005	0.005	0.000	0.000	0.000	0.000
89	A	296	ARG	1	0.919	0.962	33.865	0.025	0.025	0.000	0.000	0.000	0.000
90	A	297	ASP	-1	-0.835	-0.905	36.655	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	298	PHE	0	0.014	0.013	30.236	0.004	0.004	0.000	0.000	0.000	0.000
92	A	299	ALA	0	-0.010	-0.006	34.985	0.004	0.004	0.000	0.000	0.000	0.000
93	A	300	LYS	1	0.795	0.868	37.195	0.007	0.007	0.000	0.000	0.000	0.000
94	A	301	HIS	0	0.009	0.000	35.834	0.001	0.001	0.000	0.000	0.000	0.000
95	A	302	GLU	-1	-0.814	-0.893	37.572	0.007	0.007	0.000	0.000	0.000	0.000
96	A	303	SER	0	-0.043	-0.015	36.310	0.001	0.001	0.000	0.000	0.000	0.000
97	A	304	HIS	1	0.826	0.909	33.966	0.000	0.000	0.000	0.000	0.000	0.000
98	A	305	GLY	0	0.107	0.060	34.623	0.000	0.000	0.000	0.000	0.000	0.000
99	A	306	ASP	-1	-0.780	-0.851	34.125	0.025	0.025	0.000	0.000	0.000	0.000
100	A	307	SER	0	0.039	0.026	30.640	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	308	ALA	0	-0.048	-0.022	30.522	0.003	0.003	0.000	0.000	0.000	0.000
102	A	309	ILE	0	-0.019	0.003	24.055	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	310	LEU	0	-0.024	-0.007	26.868	0.003	0.003	0.000	0.000	0.000	0.000
104	A	311	VAL	0	0.006	0.006	20.637	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	312	ILE	0	-0.005	0.001	23.394	0.005	0.005	0.000	0.000	0.000	0.000
106	A	313	LEU	0	-0.027	-0.007	18.384	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	314	SER	0	0.032	-0.009	21.412	0.001	0.001	0.000	0.000	0.000	0.000
108	A	315	HIS	0	-0.008	-0.009	22.753	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	316	GLY	0	-0.025	-0.020	24.983	0.014	0.014	0.000	0.000	0.000	0.000
110	A	317	GLU	-1	-0.903	-0.941	26.909	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	318	GLU	-1	-0.821	-0.910	29.214	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	319	ASN	0	-0.093	-0.050	30.625	0.008	0.008	0.000	0.000	0.000	0.000
113	A	320	VAL	0	0.007	0.020	30.695	0.008	0.008	0.000	0.000	0.000	0.000
114	A	321	ILE	0	-0.013	-0.012	27.188	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	322	ILE	0	-0.002	0.004	28.214	0.008	0.008	0.000	0.000	0.000	0.000
116	A	323	GLY	0	0.009	0.002	28.422	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	324	VAL	0	-0.031	-0.032	28.581	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	325	ASP	-1	-0.748	-0.887	30.181	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	326	ASP	-1	-0.758	-0.882	31.045	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	327	ILE	0	-0.026	-0.004	32.454	0.000	0.000	0.000	0.000	0.000	0.000
121	A	328	PRO	0	0.008	0.010	32.762	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	329	ILE	0	-0.043	-0.014	32.653	0.008	0.008	0.000	0.000	0.000	0.000
123	A	330	SER	0	0.047	0.034	32.953	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	331	THR	0	0.010	-0.032	29.592	0.001	0.001	0.000	0.000	0.000	0.000
125	A	332	HIS	0	-0.001	-0.001	32.366	0.006	0.006	0.000	0.000	0.000	0.000
126	A	333	GLU	-1	-0.872	-0.935	35.425	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	334	ILE	0	0.018	0.000	29.915	0.005	0.005	0.000	0.000	0.000	0.000
128	A	335	TYR	0	-0.022	-0.022	29.468	0.004	0.004	0.000	0.000	0.000	0.000
129	A	336	ASP	-1	-0.786	-0.877	34.640	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	337	LEU	0	-0.110	-0.044	35.724	0.005	0.005	0.000	0.000	0.000	0.000
131	A	338	LEU	0	-0.009	-0.010	31.853	0.004	0.004	0.000	0.000	0.000	0.000
132	A	339	ASN	0	-0.019	-0.009	36.373	0.005	0.005	0.000	0.000	0.000	0.000
133	A	340	ALA	0	-0.015	-0.032	39.141	0.002	0.002	0.000	0.000	0.000	0.000
134	A	341	ALA	0	-0.035	-0.012	41.666	0.002	0.002	0.000	0.000	0.000	0.000
135	A	342	ASN	0	-0.017	-0.017	40.625	0.002	0.002	0.000	0.000	0.000	0.000
136	A	343	ALA	0	0.018	0.024	38.169	0.001	0.001	0.000	0.000	0.000	0.000
137	A	344	PRO	0	0.027	0.005	40.121	0.002	0.002	0.000	0.000	0.000	0.000
138	A	345	ARG	1	0.803	0.891	39.835	0.002	0.002	0.000	0.000	0.000	0.000
139	A	346	LEU	0	-0.020	-0.022	34.460	0.003	0.003	0.000	0.000	0.000	0.000
140	A	347	ALA	0	0.037	0.037	37.824	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	348	ASN	0	-0.083	-0.032	40.141	0.002	0.002	0.000	0.000	0.000	0.000
142	A	349	LYS	1	0.850	0.950	35.623	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	350	PRO	0	-0.019	0.015	31.553	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	351	LYS	1	0.813	0.905	31.178	0.015	0.015	0.000	0.000	0.000	0.000
145	A	352	ILE	0	0.003	0.004	24.933	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	353	VAL	0	0.007	-0.003	26.548	0.002	0.002	0.000	0.000	0.000	0.000
147	A	354	PHE	0	0.029	0.019	20.289	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	355	VAL	0	0.013	0.000	22.510	0.000	0.000	0.000	0.000	0.000	0.000
149	A	356	GLN	0	0.035	0.018	16.840	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	357	ALA	0	0.029	0.012	19.963	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	358	SER	0	-0.003	-0.013	22.187	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	359	ARG	1	0.782	0.876	23.283	0.125	0.125	0.000	0.000	0.000	0.000
153	A	360	GLY	0	0.027	0.010	26.066	0.014	0.014	0.000	0.000	0.000	0.000
154	A	361	GLU	-1	-0.907	-0.954	25.613	-0.183	-0.183	0.000	0.000	0.000	0.000
155	A	362	ARG	1	0.853	0.939	26.459	0.117	0.117	0.000	0.000	0.000	0.000
156	A	363	ARG	1	0.973	0.982	22.434	0.233	0.233	0.000	0.000	0.000	0.000
157	A	364	ASP	-1	-0.849	-0.925	21.115	-0.172	-0.172	0.000	0.000	0.000	0.000
158	A	365	ASN	0	0.001	-0.014	21.122	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	366	GLY	0	-0.006	0.011	21.352	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	367	PHE	0	-0.044	-0.024	22.350	0.009	0.009	0.000	0.000	0.000	0.000
161	A	368	PRO	0	0.007	-0.003	22.313	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	369	VAL	0	-0.001	0.016	20.528	0.015	0.015	0.000	0.000	0.000	0.000
163	A	407	ARG	1	1.027	1.014	46.687	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	408	LYS	1	0.929	0.947	48.227	0.007	0.007	0.000	0.000	0.000	0.000
165	A	409	LYS	1	0.835	0.891	39.852	0.003	0.003	0.000	0.000	0.000	0.000
166	A	410	PRO	0	0.040	0.021	41.838	0.000	0.000	0.000	0.000	0.000	0.000
167	A	411	SER	0	0.024	0.010	41.928	0.000	0.000	0.000	0.000	0.000	0.000
168	A	412	GLN	0	0.026	0.005	37.874	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	413	ALA	0	0.022	0.029	37.087	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	414	ASP	-1	-0.758	-0.837	35.292	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	415	ILE	0	-0.016	0.003	31.534	0.002	0.002	0.000	0.000	0.000	0.000
172	A	416	LEU	0	-0.002	0.002	25.847	0.000	0.000	0.000	0.000	0.000	0.000
173	A	417	ILE	0	-0.022	-0.008	26.581	0.001	0.001	0.000	0.000	0.000	0.000
174	A	418	ALA	0	0.001	0.000	22.186	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	419	TYR	0	0.039	0.022	22.401	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	420	ALA	0	0.044	0.015	18.055	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	421	THR	0	-0.091	-0.041	19.075	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	422	THR	0	0.016	0.012	21.668	0.020	0.020	0.000	0.000	0.000	0.000
179	A	423	ALA	0	0.026	0.003	25.100	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	424	GLN	0	-0.011	-0.026	28.073	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	425	TYR	0	-0.034	-0.001	23.582	0.000	0.000	0.000	0.000	0.000	0.000
182	A	426	VAL	0	0.039	0.033	20.480	0.003	0.003	0.000	0.000	0.000	0.000
183	A	427	SER	0	-0.031	-0.017	18.791	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	428	TRP	0	-0.012	-0.008	14.998	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	429	ARG	1	0.866	0.931	13.203	0.362	0.362	0.000	0.000	0.000	0.000
186	A	430	ASN	0	0.007	0.012	9.903	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	431	SER	0	0.030	0.002	10.894	-0.091	-0.091	0.000	0.000	0.000	0.000
188	A	432	ALA	0	0.009	0.016	7.731	0.115	0.115	0.000	0.000	0.000	0.000
189	A	433	ARG	1	0.898	0.941	5.847	1.275	1.275	0.000	0.000	0.000	0.000
190	A	434	GLY	0	0.053	0.048	7.770	0.163	0.163	0.000	0.000	0.000	0.000
191	A	435	SER	0	-0.069	-0.095	10.855	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	436	TRP	0	-0.043	-0.019	10.602	0.015	0.015	0.000	0.000	0.000	0.000
193	A	437	PHE	0	0.043	0.024	11.688	0.028	0.028	0.000	0.000	0.000	0.000
194	A	438	ILE	0	0.007	0.009	13.226	0.040	0.040	0.000	0.000	0.000	0.000
195	A	439	GLN	0	-0.003	-0.001	5.524	-0.283	-0.283	0.000	0.000	0.000	0.000
196	A	440	ALA	0	0.034	0.016	10.277	0.090	0.090	0.000	0.000	0.000	0.000
197	A	441	VAL	0	-0.015	-0.013	12.180	0.060	0.060	0.000	0.000	0.000	0.000
198	A	442	CYS	0	-0.024	-0.001	11.549	0.043	0.043	0.000	0.000	0.000	0.000
199	A	443	GLU	-1	-0.798	-0.858	8.303	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	444	VAL	0	-0.017	0.003	12.185	0.047	0.047	0.000	0.000	0.000	0.000
201	A	445	PHE	0	-0.022	-0.029	15.628	0.014	0.014	0.000	0.000	0.000	0.000
202	A	446	SER	0	0.044	-0.001	14.170	0.012	0.012	0.000	0.000	0.000	0.000
203	A	447	THR	0	-0.028	-0.016	14.330	0.034	0.034	0.000	0.000	0.000	0.000
204	A	448	HIS	0	0.023	-0.017	16.709	0.000	0.000	0.000	0.000	0.000	0.000
205	A	449	ALA	0	-0.009	0.000	19.973	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	450	LYS	1	0.772	0.892	20.732	-0.140	-0.140	0.000	0.000	0.000	0.000
207	A	451	ASP	-1	-0.824	-0.926	23.086	0.095	0.095	0.000	0.000	0.000	0.000
208	A	452	MET	0	-0.034	0.007	21.436	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	453	ASP	-1	-0.772	-0.899	24.870	0.006	0.006	0.000	0.000	0.000	0.000
210	A	454	VAL	0	-0.008	-0.016	23.874	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	455	VAL	0	0.016	0.011	23.970	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	456	GLU	-1	-0.790	-0.864	24.394	0.015	0.015	0.000	0.000	0.000	0.000
213	A	457	LEU	0	-0.011	0.001	19.921	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	458	LEU	0	0.018	-0.011	19.599	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	459	THR	0	-0.026	-0.013	20.513	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	460	GLU	-1	-0.775	-0.876	17.573	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	461	VAL	0	-0.056	-0.017	15.650	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	462	ASN	0	-0.027	-0.048	16.115	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	463	LYS	1	0.833	0.908	16.829	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	464	LYS	1	0.884	0.927	10.927	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	465	VAL	0	-0.030	-0.017	12.427	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	466	ALA	0	0.029	0.024	14.014	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	467	CYS	0	-0.068	-0.033	15.058	0.000	0.000	0.000	0.000	0.000	0.000
224	A	468	GLY	0	0.002	0.001	11.301	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	469	PHE	0	-0.037	-0.009	7.881	-0.106	-0.106	0.000	0.000	0.000	0.000
226	A	470	GLN	0	0.043	0.021	11.488	0.123	0.123	0.000	0.000	0.000	0.000
227	A	471	THR	0	-0.039	-0.014	12.094	-0.149	-0.149	0.000	0.000	0.000	0.000
228	A	472	SER	0	-0.040	-0.037	14.494	0.066	0.066	0.000	0.000	0.000	0.000
229	A	473	GLN	0	0.044	0.017	17.295	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	474	GLY	0	-0.007	-0.009	20.081	0.022	0.022	0.000	0.000	0.000	0.000
231	A	475	SER	0	-0.057	-0.010	23.364	0.019	0.019	0.000	0.000	0.000	0.000
232	A	476	ASN	0	0.060	0.027	22.784	0.012	0.012	0.000	0.000	0.000	0.000
233	A	477	ILE	0	0.005	0.031	16.887	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	478	LEU	0	-0.037	-0.018	17.823	0.029	0.029	0.000	0.000	0.000	0.000
235	A	479	LYS	1	0.849	0.905	14.951	0.233	0.233	0.000	0.000	0.000	0.000
236	A	480	GLN	0	0.008	-0.020	16.519	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	481	MET	0	0.049	0.036	18.176	0.005	0.005	0.000	0.000	0.000	0.000
238	A	482	PRO	0	-0.011	0.011	17.876	0.006	0.006	0.000	0.000	0.000	0.000
239	A	483	GLU	-1	-0.766	-0.863	20.724	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	484	MET	0	-0.008	0.004	23.106	0.004	0.004	0.000	0.000	0.000	0.000
241	A	485	THR	0	0.012	0.019	25.870	0.008	0.008	0.000	0.000	0.000	0.000
242	A	486	SER	0	0.013	-0.004	29.400	0.004	0.004	0.000	0.000	0.000	0.000
243	A	487	ARG	1	0.875	0.929	30.917	0.037	0.037	0.000	0.000	0.000	0.000
244	A	488	LEU	0	-0.031	-0.002	29.715	0.004	0.004	0.000	0.000	0.000	0.000
245	A	489	LEU	0	-0.038	-0.037	34.094	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	490	LYS	1	0.810	0.917	35.103	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	491	LYS	1	0.827	0.902	29.340	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	492	PHE	0	-0.032	-0.038	27.140	0.003	0.003	0.000	0.000	0.000	0.000
249	A	493	TYR	0	0.073	0.057	27.120	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	494	PHE	0	0.043	0.007	23.738	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	495	TRP	0	-0.010	-0.003	26.588	0.000	0.000	0.000	0.000	0.000	0.000
252	A	496	PRO	0	0.044	0.042	22.210	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	497	GLU	-1	-0.760	-0.865	24.946	0.078	0.078	0.000	0.000	0.000	0.000
254	A	498	ALA	0	0.024	0.021	25.943	0.007	0.007	0.000	0.000	0.000	0.000
255	A	499	ARG	1	0.699	0.828	26.837	-0.075	-0.075	0.000	0.000	0.000	0.000
256	A	500	ASN	0	-0.049	-0.010	22.431	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:208:THR)