FMO DATABASE

FMODB ID: 17R5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3582668.658747
FMO2-HF: Nuclear repulsion	3478687.051253
FMO2-HF: Total energy	-103981.607494
FMO2-MP2: Total energy	-104279.735353

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.
1.704	3.655	-0.029	-0.815	-1.107	0

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 : -0.014 / q_NPA : -0.017

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].
3	A	210	TYR	0	0.021	0.008	3.604	-0.385	1.525	-0.028	-0.811	-1.072
4	A	211	ILE	0	0.009	-0.004	5.208	-0.126	-0.085	-0.001	-0.004	-0.035
5	A	212	PHE	0	-0.059	-0.020	8.490	0.099	0.099	0.000	0.000	0.000
6	A	213	HIS	0	-0.002	0.002	8.047	-0.079	-0.079	0.000	0.000	0.000
7	A	214	GLU	-1	-0.848	-0.932	13.123	0.194	0.194	0.000	0.000	0.000
8	A	215	GLU	-1	-0.925	-0.970	14.623	0.404	0.404	0.000	0.000	0.000
9	A	216	ASP	-1	-0.900	-0.949	11.107	0.591	0.591	0.000	0.000	0.000
10	A	217	MET	0	-0.121	-0.037	14.112	-0.043	-0.043	0.000	0.000	0.000
11	A	218	ASN	0	-0.035	-0.003	17.178	-0.007	-0.007	0.000	0.000	0.000
12	A	219	PHE	0	0.015	-0.011	20.010	-0.022	-0.022	0.000	0.000	0.000
13	A	220	VAL	0	-0.044	-0.025	23.551	-0.002	-0.002	0.000	0.000	0.000
14	A	221	ASP	-1	-0.806	-0.897	27.030	0.104	0.104	0.000	0.000	0.000
15	A	222	ALA	0	0.064	0.011	30.306	-0.006	-0.006	0.000	0.000	0.000
16	A	223	PRO	0	0.009	0.015	33.357	-0.006	-0.006	0.000	0.000	0.000
17	A	224	THR	0	0.013	-0.018	29.944	-0.007	-0.007	0.000	0.000	0.000
18	A	225	ILE	0	-0.013	0.011	29.976	-0.006	-0.006	0.000	0.000	0.000
19	A	226	SER	0	-0.065	-0.047	33.365	-0.006	-0.006	0.000	0.000	0.000
20	A	227	ARG	1	0.858	0.940	32.409	-0.083	-0.083	0.000	0.000	0.000
21	A	228	VAL	0	-0.031	-0.020	31.654	-0.003	-0.003	0.000	0.000	0.000
22	A	229	PHE	0	-0.013	-0.014	34.915	-0.005	-0.005	0.000	0.000	0.000
23	A	230	ASP	-1	-0.717	-0.884	36.111	0.030	0.030	0.000	0.000	0.000
24	A	231	GLU	-1	-0.919	-0.959	38.337	0.031	0.031	0.000	0.000	0.000
25	A	232	LYS	1	0.818	0.920	40.015	-0.030	-0.030	0.000	0.000	0.000
26	A	233	THR	0	0.037	0.026	35.906	-0.004	-0.004	0.000	0.000	0.000
27	A	234	MET	0	-0.027	0.015	33.662	0.000	0.000	0.000	0.000	0.000
28	A	235	TYR	0	-0.075	-0.077	33.058	-0.002	-0.002	0.000	0.000	0.000
29	A	236	ARG	1	0.932	0.969	34.193	-0.036	-0.036	0.000	0.000	0.000
30	A	237	ASN	0	-0.022	-0.027	28.842	-0.005	-0.005	0.000	0.000	0.000
31	A	238	PHE	0	0.041	0.008	31.798	0.004	0.004	0.000	0.000	0.000
32	A	239	SER	0	-0.082	-0.033	33.692	0.002	0.002	0.000	0.000	0.000
33	A	240	SER	0	-0.008	-0.023	32.512	0.004	0.004	0.000	0.000	0.000
34	A	241	PRO	0	0.043	0.034	30.716	0.006	0.006	0.000	0.000	0.000
35	A	242	ARG	1	0.877	0.930	27.930	-0.084	-0.084	0.000	0.000	0.000
36	A	243	GLY	0	0.028	-0.002	30.180	-0.007	-0.007	0.000	0.000	0.000
37	A	244	MET	0	-0.100	-0.033	29.735	0.003	0.003	0.000	0.000	0.000
38	A	245	CYS	0	0.025	0.008	24.302	-0.005	-0.005	0.000	0.000	0.000
39	A	246	LEU	0	-0.027	0.005	26.567	0.004	0.004	0.000	0.000	0.000
40	A	247	ILE	0	0.033	0.001	20.596	-0.008	-0.008	0.000	0.000	0.000
41	A	248	ILE	0	-0.026	-0.026	24.414	0.004	0.004	0.000	0.000	0.000
42	A	249	ASN	0	0.000	-0.005	20.461	-0.026	-0.026	0.000	0.000	0.000
43	A	250	ASN	0	0.044	0.026	23.162	0.016	0.016	0.000	0.000	0.000
44	A	251	GLU	-1	-0.791	-0.899	18.877	-0.150	-0.150	0.000	0.000	0.000
45	A	252	HIS	0	-0.035	-0.027	22.542	-0.025	-0.025	0.000	0.000	0.000
46	A	253	PHE	0	-0.038	-0.024	23.915	0.007	0.007	0.000	0.000	0.000
47	A	254	GLU	-1	-0.952	-0.954	28.245	-0.067	-0.067	0.000	0.000	0.000
48	A	255	GLN	0	-0.046	-0.027	31.463	-0.006	-0.006	0.000	0.000	0.000
49	A	256	MET	0	-0.025	-0.002	26.670	-0.005	-0.005	0.000	0.000	0.000
50	A	257	PRO	0	0.007	0.002	23.114	0.000	0.000	0.000	0.000	0.000
51	A	258	THR	0	0.040	0.032	20.919	0.001	0.001	0.000	0.000	0.000
52	A	259	ARG	1	0.773	0.881	18.836	0.129	0.129	0.000	0.000	0.000
53	A	260	ASN	0	0.004	-0.018	15.988	0.027	0.027	0.000	0.000	0.000
54	A	261	GLY	0	0.010	-0.003	13.449	-0.032	-0.032	0.000	0.000	0.000
55	A	262	THR	0	0.023	0.029	13.889	-0.012	-0.012	0.000	0.000	0.000
56	A	263	LYS	1	0.838	0.904	15.417	0.161	0.161	0.000	0.000	0.000
57	A	264	ALA	0	0.079	0.041	11.098	0.039	0.039	0.000	0.000	0.000
58	A	265	ASP	-1	-0.779	-0.853	13.001	-0.249	-0.249	0.000	0.000	0.000
59	A	266	LYS	1	0.859	0.909	14.370	0.038	0.038	0.000	0.000	0.000
60	A	267	ASP	-1	-0.890	-0.928	14.783	0.087	0.087	0.000	0.000	0.000
61	A	268	ASN	0	0.052	0.029	10.026	0.122	0.122	0.000	0.000	0.000
62	A	269	LEU	0	0.004	-0.006	14.262	0.020	0.020	0.000	0.000	0.000
63	A	270	THR	0	-0.067	-0.053	17.134	0.008	0.008	0.000	0.000	0.000
64	A	271	ASN	0	0.014	-0.002	14.694	-0.017	-0.017	0.000	0.000	0.000
65	A	272	LEU	0	0.031	0.037	15.508	0.007	0.007	0.000	0.000	0.000
66	A	273	PHE	0	-0.001	-0.027	17.958	-0.001	-0.001	0.000	0.000	0.000
67	A	274	ARG	1	0.909	0.958	21.256	-0.101	-0.101	0.000	0.000	0.000
68	A	275	CYS	0	0.039	0.034	19.246	0.005	0.005	0.000	0.000	0.000
69	A	276	MET	0	-0.072	-0.028	20.577	-0.002	-0.002	0.000	0.000	0.000
70	A	277	GLY	0	0.026	0.028	23.130	-0.012	-0.012	0.000	0.000	0.000
71	A	278	TYR	0	-0.070	-0.059	25.035	-0.013	-0.013	0.000	0.000	0.000
72	A	279	THR	0	-0.011	-0.004	26.300	0.007	0.007	0.000	0.000	0.000
73	A	280	VAL	0	-0.021	-0.010	22.625	-0.009	-0.009	0.000	0.000	0.000
74	A	281	ILE	0	-0.033	-0.015	25.877	0.003	0.003	0.000	0.000	0.000
75	A	282	CYS	0	-0.006	0.007	23.537	-0.003	-0.003	0.000	0.000	0.000
76	A	283	LYS	1	0.942	0.960	26.047	-0.002	-0.002	0.000	0.000	0.000
77	A	284	ASP	-1	-0.785	-0.882	23.359	-0.025	-0.025	0.000	0.000	0.000
78	A	285	ASN	0	0.003	-0.005	25.193	-0.008	-0.008	0.000	0.000	0.000
79	A	286	LEU	0	-0.005	0.016	27.653	0.007	0.007	0.000	0.000	0.000
80	A	287	THR	0	0.045	0.027	30.391	-0.006	-0.006	0.000	0.000	0.000
81	A	288	GLY	0	0.047	0.004	32.852	0.002	0.002	0.000	0.000	0.000
82	A	289	ARG	1	0.964	0.964	34.058	0.028	0.028	0.000	0.000	0.000
83	A	290	GLY	0	0.052	0.027	34.091	0.005	0.005	0.000	0.000	0.000
84	A	291	MET	0	0.001	0.017	27.573	0.004	0.004	0.000	0.000	0.000
85	A	292	LEU	0	0.040	0.032	32.375	0.005	0.005	0.000	0.000	0.000
86	A	293	LEU	0	-0.015	-0.006	35.471	0.004	0.004	0.000	0.000	0.000
87	A	294	THR	0	-0.019	-0.017	31.099	0.005	0.005	0.000	0.000	0.000
88	A	295	ILE	0	0.007	0.007	30.401	0.005	0.005	0.000	0.000	0.000
89	A	296	ARG	1	0.955	0.977	33.694	0.014	0.014	0.000	0.000	0.000
90	A	297	ASP	-1	-0.826	-0.909	36.571	0.007	0.007	0.000	0.000	0.000
91	A	298	PHE	0	0.000	0.010	30.043	0.004	0.004	0.000	0.000	0.000
92	A	299	ALA	0	-0.023	-0.019	34.645	0.005	0.005	0.000	0.000	0.000
93	A	300	LYS	1	0.776	0.863	36.803	-0.005	-0.005	0.000	0.000	0.000
94	A	301	HIS	0	0.060	0.009	35.085	0.000	0.000	0.000	0.000	0.000
95	A	302	GLU	-1	-0.847	-0.889	37.507	0.017	0.017	0.000	0.000	0.000
96	A	303	SER	0	-0.053	-0.017	36.336	0.001	0.001	0.000	0.000	0.000
97	A	304	HIS	1	0.839	0.918	33.910	-0.015	-0.015	0.000	0.000	0.000
98	A	305	GLY	0	0.062	0.042	34.115	0.000	0.000	0.000	0.000	0.000
99	A	306	ASP	-1	-0.790	-0.884	33.817	0.038	0.038	0.000	0.000	0.000
100	A	307	SER	0	0.011	0.012	30.248	-0.003	-0.003	0.000	0.000	0.000
101	A	308	ALA	0	-0.059	-0.015	30.504	0.003	0.003	0.000	0.000	0.000
102	A	309	ILE	0	0.007	0.008	23.927	-0.003	-0.003	0.000	0.000	0.000
103	A	310	LEU	0	-0.027	-0.006	26.947	0.002	0.002	0.000	0.000	0.000
104	A	311	VAL	0	0.019	0.018	20.553	-0.005	-0.005	0.000	0.000	0.000
105	A	312	ILE	0	0.002	0.013	23.767	0.003	0.003	0.000	0.000	0.000
106	A	313	LEU	0	-0.023	-0.009	18.402	-0.013	-0.013	0.000	0.000	0.000
107	A	314	SER	0	0.042	0.011	21.621	0.004	0.004	0.000	0.000	0.000
108	A	315	HIS	0	-0.011	-0.007	22.692	-0.022	-0.022	0.000	0.000	0.000
109	A	316	GLY	0	-0.024	-0.013	24.888	0.014	0.014	0.000	0.000	0.000
110	A	317	GLU	-1	-0.889	-0.939	26.793	-0.107	-0.107	0.000	0.000	0.000
111	A	318	GLU	-1	-0.834	-0.916	29.038	-0.075	-0.075	0.000	0.000	0.000
112	A	319	ASN	0	-0.103	-0.050	30.373	0.006	0.006	0.000	0.000	0.000
113	A	320	VAL	0	0.004	0.012	30.668	0.007	0.007	0.000	0.000	0.000
114	A	321	ILE	0	-0.047	-0.040	27.265	-0.008	-0.008	0.000	0.000	0.000
115	A	322	ILE	0	-0.018	-0.015	28.366	0.007	0.007	0.000	0.000	0.000
116	A	323	GLY	0	0.019	-0.005	28.446	-0.003	-0.003	0.000	0.000	0.000
117	A	324	VAL	0	-0.007	-0.014	28.226	-0.005	-0.005	0.000	0.000	0.000
118	A	325	ASP	-1	-0.769	-0.897	30.019	-0.056	-0.056	0.000	0.000	0.000
119	A	326	ASP	-1	-0.793	-0.905	30.768	-0.092	-0.092	0.000	0.000	0.000
120	A	327	ILE	0	-0.038	-0.004	32.487	0.001	0.001	0.000	0.000	0.000
121	A	328	PRO	0	0.010	0.016	32.825	-0.001	-0.001	0.000	0.000	0.000
122	A	329	ILE	0	0.009	0.005	32.234	0.007	0.007	0.000	0.000	0.000
123	A	330	SER	0	0.048	0.052	32.706	-0.005	-0.005	0.000	0.000	0.000
124	A	331	THR	0	0.032	-0.015	29.668	0.002	0.002	0.000	0.000	0.000
125	A	332	HIS	0	-0.004	-0.016	32.448	0.006	0.006	0.000	0.000	0.000
126	A	333	GLU	-1	-0.898	-0.943	35.595	-0.030	-0.030	0.000	0.000	0.000
127	A	334	ILE	0	0.004	-0.005	29.880	0.004	0.004	0.000	0.000	0.000
128	A	335	TYR	0	-0.033	-0.034	29.642	0.005	0.005	0.000	0.000	0.000
129	A	336	ASP	-1	-0.808	-0.904	34.819	-0.017	-0.017	0.000	0.000	0.000
130	A	337	LEU	0	-0.092	-0.030	35.606	0.004	0.004	0.000	0.000	0.000
131	A	338	LEU	0	-0.003	-0.010	31.757	0.004	0.004	0.000	0.000	0.000
132	A	339	ASN	0	-0.026	0.008	36.338	0.006	0.006	0.000	0.000	0.000
133	A	340	ALA	0	0.024	-0.009	39.031	0.001	0.001	0.000	0.000	0.000
134	A	341	ALA	0	-0.042	-0.017	41.613	0.002	0.002	0.000	0.000	0.000
135	A	342	ASN	0	-0.047	-0.033	40.668	0.002	0.002	0.000	0.000	0.000
136	A	343	ALA	0	0.010	0.019	38.327	0.001	0.001	0.000	0.000	0.000
137	A	344	PRO	0	0.039	0.013	40.222	0.002	0.002	0.000	0.000	0.000
138	A	345	ARG	1	0.782	0.883	40.121	-0.008	-0.008	0.000	0.000	0.000
139	A	346	LEU	0	-0.019	-0.021	34.696	0.003	0.003	0.000	0.000	0.000
140	A	347	ALA	0	0.053	0.041	37.954	-0.001	-0.001	0.000	0.000	0.000
141	A	348	ASN	0	-0.100	-0.048	39.998	0.001	0.001	0.000	0.000	0.000
142	A	349	LYS	1	0.889	0.965	35.547	-0.024	-0.024	0.000	0.000	0.000
143	A	350	PRO	0	-0.011	0.021	31.477	-0.004	-0.004	0.000	0.000	0.000
144	A	351	LYS	1	0.824	0.914	31.046	0.000	0.000	0.000	0.000	0.000
145	A	352	ILE	0	0.009	0.005	24.952	-0.004	-0.004	0.000	0.000	0.000
146	A	353	VAL	0	0.004	0.001	26.551	0.002	0.002	0.000	0.000	0.000
147	A	354	PHE	0	0.015	0.004	20.263	-0.003	-0.003	0.000	0.000	0.000
148	A	355	VAL	0	0.017	0.010	23.045	0.000	0.000	0.000	0.000	0.000
149	A	356	GLN	0	0.005	-0.003	16.736	0.006	0.006	0.000	0.000	0.000
150	A	357	ALA	0	0.027	-0.001	20.287	-0.005	-0.005	0.000	0.000	0.000
151	A	358	SER	0	-0.007	-0.009	22.306	-0.010	-0.010	0.000	0.000	0.000
152	A	359	ARG	1	0.771	0.871	23.422	0.102	0.102	0.000	0.000	0.000
153	A	360	GLY	0	0.038	0.021	26.360	0.012	0.012	0.000	0.000	0.000
154	A	361	GLU	-1	-0.930	-0.952	26.088	-0.159	-0.159	0.000	0.000	0.000
155	A	362	ARG	1	0.866	0.950	27.022	0.107	0.107	0.000	0.000	0.000
156	A	363	ARG	1	0.947	0.953	23.029	0.222	0.222	0.000	0.000	0.000
157	A	364	ASP	-1	-0.878	-0.940	21.747	-0.150	-0.150	0.000	0.000	0.000
158	A	365	ASN	0	0.008	-0.002	21.692	-0.035	-0.035	0.000	0.000	0.000
159	A	366	GLY	0	0.003	0.019	21.948	-0.010	-0.010	0.000	0.000	0.000
160	A	367	PHE	0	-0.041	-0.021	22.923	0.007	0.007	0.000	0.000	0.000
161	A	368	PRO	0	0.011	-0.001	22.751	-0.006	-0.006	0.000	0.000	0.000
162	A	369	VAL	0	0.002	0.014	20.996	0.015	0.015	0.000	0.000	0.000
163	A	407	ARG	1	1.016	1.007	46.368	-0.011	-0.011	0.000	0.000	0.000
164	A	408	LYS	1	0.954	0.950	48.107	0.000	0.000	0.000	0.000	0.000
165	A	409	LYS	1	0.822	0.905	39.623	-0.010	-0.010	0.000	0.000	0.000
166	A	410	PRO	0	0.043	0.019	42.386	0.000	0.000	0.000	0.000	0.000
167	A	411	SER	0	0.046	0.013	42.039	0.001	0.001	0.000	0.000	0.000
168	A	412	GLN	0	-0.009	-0.009	37.719	0.001	0.001	0.000	0.000	0.000
169	A	413	ALA	0	0.020	0.027	37.020	-0.001	-0.001	0.000	0.000	0.000
170	A	414	ASP	-1	-0.786	-0.850	35.174	0.008	0.008	0.000	0.000	0.000
171	A	415	ILE	0	-0.002	0.000	31.525	0.002	0.002	0.000	0.000	0.000
172	A	416	LEU	0	-0.002	0.006	25.977	-0.002	-0.002	0.000	0.000	0.000
173	A	417	ILE	0	-0.028	-0.011	26.356	0.002	0.002	0.000	0.000	0.000
174	A	418	ALA	0	0.008	0.005	22.059	-0.002	-0.002	0.000	0.000	0.000
175	A	419	TYR	0	0.014	0.011	22.782	-0.004	-0.004	0.000	0.000	0.000
176	A	420	ALA	0	0.061	0.024	18.201	-0.001	-0.001	0.000	0.000	0.000
177	A	421	THR	0	-0.094	-0.040	19.315	-0.015	-0.015	0.000	0.000	0.000
178	A	422	THR	0	0.037	0.034	21.864	0.018	0.018	0.000	0.000	0.000
179	A	423	ALA	0	0.032	0.009	25.275	-0.008	-0.008	0.000	0.000	0.000
180	A	424	GLN	0	0.025	-0.021	28.242	-0.005	-0.005	0.000	0.000	0.000
181	A	425	TYR	0	-0.032	-0.003	23.716	-0.003	-0.003	0.000	0.000	0.000
182	A	426	VAL	0	0.030	0.026	20.634	0.004	0.004	0.000	0.000	0.000
183	A	427	SER	0	-0.016	-0.010	18.855	-0.012	-0.012	0.000	0.000	0.000
184	A	428	TRP	0	-0.012	-0.005	15.140	-0.014	-0.014	0.000	0.000	0.000
185	A	429	ARG	1	0.900	0.962	13.583	0.294	0.294	0.000	0.000	0.000
186	A	430	ASN	0	0.003	0.001	10.256	-0.056	-0.056	0.000	0.000	0.000
187	A	431	SER	0	0.035	0.006	11.299	-0.028	-0.028	0.000	0.000	0.000
188	A	432	ALA	0	-0.022	0.004	7.957	0.068	0.068	0.000	0.000	0.000
189	A	433	ARG	1	0.922	0.958	5.950	1.170	1.170	0.000	0.000	0.000
190	A	434	GLY	0	0.060	0.047	7.652	0.190	0.190	0.000	0.000	0.000
191	A	435	SER	0	-0.104	-0.119	10.716	-0.070	-0.070	0.000	0.000	0.000
192	A	436	TRP	0	-0.013	-0.007	10.653	0.032	0.032	0.000	0.000	0.000
193	A	437	PHE	0	0.040	0.020	11.700	0.038	0.038	0.000	0.000	0.000
194	A	438	ILE	0	0.007	0.011	13.233	0.038	0.038	0.000	0.000	0.000
195	A	439	GLN	0	0.011	0.004	5.503	-0.191	-0.191	0.000	0.000	0.000
196	A	440	ALA	0	0.007	0.008	10.430	0.082	0.082	0.000	0.000	0.000
197	A	441	VAL	0	0.000	-0.011	12.260	0.054	0.054	0.000	0.000	0.000
198	A	442	CYS	0	-0.034	-0.006	11.606	0.033	0.033	0.000	0.000	0.000
199	A	443	GLU	-1	-0.828	-0.871	8.186	0.073	0.073	0.000	0.000	0.000
200	A	444	VAL	0	0.004	-0.006	11.963	0.035	0.035	0.000	0.000	0.000
201	A	445	PHE	0	-0.013	-0.014	15.336	0.008	0.008	0.000	0.000	0.000
202	A	446	SER	0	0.035	-0.013	13.881	0.010	0.010	0.000	0.000	0.000
203	A	447	THR	0	-0.045	-0.014	14.280	0.029	0.029	0.000	0.000	0.000
204	A	448	HIS	0	0.012	-0.022	16.753	-0.005	-0.005	0.000	0.000	0.000
205	A	449	ALA	0	0.010	0.013	19.772	-0.017	-0.017	0.000	0.000	0.000
206	A	450	LYS	1	0.788	0.889	20.772	-0.172	-0.172	0.000	0.000	0.000
207	A	451	ASP	-1	-0.844	-0.930	22.870	0.118	0.118	0.000	0.000	0.000
208	A	452	MET	0	-0.036	0.008	21.452	-0.011	-0.011	0.000	0.000	0.000
209	A	453	ASP	-1	-0.802	-0.909	24.743	0.026	0.026	0.000	0.000	0.000
210	A	454	VAL	0	0.009	-0.018	23.586	-0.003	-0.003	0.000	0.000	0.000
211	A	455	VAL	0	0.013	0.005	23.762	-0.007	-0.007	0.000	0.000	0.000
212	A	456	GLU	-1	-0.787	-0.868	24.556	0.034	0.034	0.000	0.000	0.000
213	A	457	LEU	0	0.006	0.019	19.742	-0.004	-0.004	0.000	0.000	0.000
214	A	458	LEU	0	0.001	-0.019	19.618	-0.009	-0.009	0.000	0.000	0.000
215	A	459	THR	0	-0.029	-0.020	20.742	-0.019	-0.019	0.000	0.000	0.000
216	A	460	GLU	-1	-0.885	-0.954	17.701	0.032	0.032	0.000	0.000	0.000
217	A	461	VAL	0	-0.050	-0.020	15.795	-0.014	-0.014	0.000	0.000	0.000
218	A	462	ASN	0	-0.027	-0.032	16.362	-0.031	-0.031	0.000	0.000	0.000
219	A	463	LYS	1	0.950	0.986	17.375	-0.029	-0.029	0.000	0.000	0.000
220	A	464	LYS	1	0.887	0.931	11.021	-0.137	-0.137	0.000	0.000	0.000
221	A	465	VAL	0	-0.027	-0.017	12.875	-0.042	-0.042	0.000	0.000	0.000
222	A	466	ALA	0	0.006	0.029	14.382	-0.034	-0.034	0.000	0.000	0.000
223	A	467	CYS	0	-0.068	-0.041	15.596	-0.010	-0.010	0.000	0.000	0.000
224	A	468	GLY	0	-0.002	0.006	11.620	-0.004	-0.004	0.000	0.000	0.000
225	A	469	PHE	0	-0.037	-0.009	8.186	-0.091	-0.091	0.000	0.000	0.000
226	A	470	GLN	0	0.032	0.022	11.815	0.110	0.110	0.000	0.000	0.000
227	A	471	THR	0	-0.009	-0.005	12.423	-0.139	-0.139	0.000	0.000	0.000
228	A	472	SER	0	-0.054	-0.044	14.759	0.059	0.059	0.000	0.000	0.000
229	A	473	GLN	0	0.047	0.010	17.839	-0.042	-0.042	0.000	0.000	0.000
230	A	474	GLY	0	-0.005	0.011	20.428	0.026	0.026	0.000	0.000	0.000
231	A	475	SER	0	-0.028	-0.004	23.418	0.018	0.018	0.000	0.000	0.000
232	A	476	ASN	0	0.037	0.004	23.057	0.013	0.013	0.000	0.000	0.000
233	A	477	ILE	0	-0.004	0.028	17.123	-0.034	-0.034	0.000	0.000	0.000
234	A	478	LEU	0	-0.050	-0.018	18.333	0.027	0.027	0.000	0.000	0.000
235	A	479	LYS	1	0.857	0.910	15.554	0.212	0.212	0.000	0.000	0.000
236	A	480	GLN	0	0.014	-0.017	16.620	-0.032	-0.032	0.000	0.000	0.000
237	A	481	MET	0	0.047	0.025	18.378	0.007	0.007	0.000	0.000	0.000
238	A	482	PRO	0	-0.004	0.013	17.900	0.005	0.005	0.000	0.000	0.000
239	A	483	GLU	-1	-0.810	-0.892	20.726	-0.065	-0.065	0.000	0.000	0.000
240	A	484	MET	0	-0.015	0.005	23.474	0.004	0.004	0.000	0.000	0.000
241	A	485	THR	0	-0.001	0.006	25.815	0.002	0.002	0.000	0.000	0.000
242	A	486	SER	0	0.033	0.001	29.430	0.004	0.004	0.000	0.000	0.000
243	A	487	ARG	1	0.881	0.938	31.260	0.021	0.021	0.000	0.000	0.000
244	A	488	LEU	0	-0.039	-0.006	29.937	0.003	0.003	0.000	0.000	0.000
245	A	489	LEU	0	-0.035	-0.035	34.381	-0.001	-0.001	0.000	0.000	0.000
246	A	490	LYS	1	0.802	0.913	35.295	-0.021	-0.021	0.000	0.000	0.000
247	A	491	LYS	1	0.846	0.909	29.733	-0.036	-0.036	0.000	0.000	0.000
248	A	492	PHE	0	-0.027	-0.020	26.789	0.002	0.002	0.000	0.000	0.000
249	A	493	TYR	0	0.071	0.054	27.033	-0.005	-0.005	0.000	0.000	0.000
250	A	494	PHE	0	0.026	0.002	23.495	-0.004	-0.004	0.000	0.000	0.000
251	A	495	TRP	0	0.009	-0.004	26.442	-0.002	-0.002	0.000	0.000	0.000
252	A	496	PRO	0	0.054	0.045	22.276	-0.004	-0.004	0.000	0.000	0.000
253	A	497	GLU	-1	-0.787	-0.893	24.953	0.096	0.096	0.000	0.000	0.000
254	A	498	ALA	0	0.020	0.018	25.362	0.010	0.010	0.000	0.000	0.000
255	A	499	ARG	1	0.729	0.875	26.305	-0.092	-0.092	0.000	0.000	0.000
256	A	500	ASN	0	-0.030	0.007	22.053	-0.022	-0.022	0.000	0.000	0.000

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