FMO DATABASE

FMODB ID: V5MV1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3581481.472454
FMO2-HF: Nuclear repulsion	3477501.617618
FMO2-HF: Total energy	-103979.854836
FMO2-MP2: Total energy	-104278.051594

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.
0.367	2.325	-0.026	-0.819	-1.113	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 : 0.017 / 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].
3	A	210	TYR	0	0.034	0.013	3.675	-0.466	1.448	-0.025	-0.814	-1.075
4	A	211	ILE	0	0.011	-0.005	5.154	-0.164	-0.120	-0.001	-0.005	-0.038
5	A	212	PHE	0	-0.045	-0.006	8.479	0.144	0.144	0.000	0.000	0.000
6	A	213	HIS	0	0.022	0.010	8.265	-0.067	-0.067	0.000	0.000	0.000
7	A	214	GLU	-1	-0.891	-0.992	13.117	-0.035	-0.035	0.000	0.000	0.000
8	A	215	GLU	-1	-0.934	-0.972	14.692	-0.017	-0.017	0.000	0.000	0.000
9	A	216	ASP	-1	-0.942	-0.966	10.916	0.188	0.188	0.000	0.000	0.000
10	A	217	MET	0	-0.140	-0.039	14.228	0.023	0.023	0.000	0.000	0.000
11	A	218	ASN	0	-0.020	0.008	17.363	0.006	0.006	0.000	0.000	0.000
12	A	219	PHE	0	0.004	-0.020	20.111	-0.010	-0.010	0.000	0.000	0.000
13	A	220	VAL	0	-0.073	-0.037	23.621	0.010	0.010	0.000	0.000	0.000
14	A	221	ASP	-1	-0.797	-0.898	27.099	0.035	0.035	0.000	0.000	0.000
15	A	222	ALA	0	0.051	0.012	30.395	0.001	0.001	0.000	0.000	0.000
16	A	223	PRO	0	-0.008	-0.007	33.175	-0.001	-0.001	0.000	0.000	0.000
17	A	224	THR	0	-0.008	-0.025	30.274	0.002	0.002	0.000	0.000	0.000
18	A	225	ILE	0	-0.006	0.015	30.308	0.000	0.000	0.000	0.000	0.000
19	A	226	SER	0	-0.068	-0.040	33.379	-0.003	-0.003	0.000	0.000	0.000
20	A	227	ARG	1	0.886	0.956	32.731	-0.045	-0.045	0.000	0.000	0.000
21	A	228	VAL	0	-0.028	-0.018	31.763	0.000	0.000	0.000	0.000	0.000
22	A	229	PHE	0	-0.021	-0.014	34.934	-0.002	-0.002	0.000	0.000	0.000
23	A	230	ASP	-1	-0.730	-0.884	36.070	0.017	0.017	0.000	0.000	0.000
24	A	231	GLU	-1	-0.936	-0.963	38.231	0.007	0.007	0.000	0.000	0.000
25	A	232	LYS	1	0.846	0.913	39.862	-0.009	-0.009	0.000	0.000	0.000
26	A	233	THR	0	0.017	0.015	36.146	0.000	0.000	0.000	0.000	0.000
27	A	234	MET	0	-0.034	0.001	33.070	0.000	0.000	0.000	0.000	0.000
28	A	235	TYR	0	-0.072	-0.062	32.952	-0.002	-0.002	0.000	0.000	0.000
29	A	236	ARG	1	0.936	0.974	34.036	0.008	0.008	0.000	0.000	0.000
30	A	237	ASN	0	0.005	0.000	28.655	-0.008	-0.008	0.000	0.000	0.000
31	A	238	PHE	0	0.037	-0.018	31.665	0.001	0.001	0.000	0.000	0.000
32	A	239	SER	0	-0.041	0.001	33.256	-0.001	-0.001	0.000	0.000	0.000
33	A	240	SER	0	0.000	-0.024	32.363	0.001	0.001	0.000	0.000	0.000
34	A	241	PRO	0	0.037	0.027	30.548	0.000	0.000	0.000	0.000	0.000
35	A	242	ARG	1	0.909	0.994	27.366	0.015	0.015	0.000	0.000	0.000
36	A	243	GLY	0	0.037	0.003	29.992	0.004	0.004	0.000	0.000	0.000
37	A	244	MET	0	-0.103	-0.036	29.687	-0.004	-0.004	0.000	0.000	0.000
38	A	245	CYS	0	0.006	0.000	23.396	0.002	0.002	0.000	0.000	0.000
39	A	246	LEU	0	-0.013	0.007	26.665	-0.009	-0.009	0.000	0.000	0.000
40	A	247	ILE	0	0.046	0.011	20.698	0.002	0.002	0.000	0.000	0.000
41	A	248	ILE	0	-0.033	-0.028	24.460	-0.004	-0.004	0.000	0.000	0.000
42	A	249	ASN	0	0.004	0.003	20.061	-0.008	-0.008	0.000	0.000	0.000
43	A	250	ASN	0	0.053	0.029	23.060	0.000	0.000	0.000	0.000	0.000
44	A	251	GLU	-1	-0.894	-0.970	19.064	-0.355	-0.355	0.000	0.000	0.000
45	A	252	HIS	0	-0.012	-0.014	22.269	-0.001	-0.001	0.000	0.000	0.000
46	A	253	PHE	0	-0.052	-0.026	24.115	0.003	0.003	0.000	0.000	0.000
47	A	254	GLU	-1	-0.975	-0.968	27.918	-0.103	-0.103	0.000	0.000	0.000
48	A	255	GLN	0	-0.042	-0.027	31.071	0.001	0.001	0.000	0.000	0.000
49	A	256	MET	0	-0.039	-0.009	26.494	0.004	0.004	0.000	0.000	0.000
50	A	257	PRO	0	0.003	-0.003	22.646	-0.010	-0.010	0.000	0.000	0.000
51	A	258	THR	0	0.061	0.034	20.615	0.001	0.001	0.000	0.000	0.000
52	A	259	ARG	1	0.792	0.907	18.861	0.207	0.207	0.000	0.000	0.000
53	A	260	ASN	0	0.023	-0.003	15.541	-0.029	-0.029	0.000	0.000	0.000
54	A	261	GLY	0	-0.034	-0.042	13.157	-0.004	-0.004	0.000	0.000	0.000
55	A	262	THR	0	0.049	0.033	13.686	-0.020	-0.020	0.000	0.000	0.000
56	A	263	LYS	1	0.930	0.977	14.227	0.545	0.545	0.000	0.000	0.000
57	A	264	ALA	0	0.066	0.031	11.046	0.020	0.020	0.000	0.000	0.000
58	A	265	ASP	-1	-0.777	-0.862	12.795	-0.424	-0.424	0.000	0.000	0.000
59	A	266	LYS	1	0.862	0.922	14.349	0.272	0.272	0.000	0.000	0.000
60	A	267	ASP	-1	-0.885	-0.923	14.817	-0.360	-0.360	0.000	0.000	0.000
61	A	268	ASN	0	0.052	0.023	10.045	0.079	0.079	0.000	0.000	0.000
62	A	269	LEU	0	-0.002	-0.008	14.266	0.060	0.060	0.000	0.000	0.000
63	A	270	THR	0	-0.062	-0.050	17.212	0.048	0.048	0.000	0.000	0.000
64	A	271	ASN	0	0.009	0.000	14.388	0.054	0.054	0.000	0.000	0.000
65	A	272	LEU	0	0.039	0.034	15.767	0.032	0.032	0.000	0.000	0.000
66	A	273	PHE	0	0.004	-0.028	17.726	0.027	0.027	0.000	0.000	0.000
67	A	274	ARG	1	0.933	0.967	21.040	0.162	0.162	0.000	0.000	0.000
68	A	275	CYS	0	-0.006	0.033	18.252	0.017	0.017	0.000	0.000	0.000
69	A	276	MET	0	-0.054	-0.017	20.449	0.022	0.022	0.000	0.000	0.000
70	A	277	GLY	0	0.020	0.019	22.988	0.008	0.008	0.000	0.000	0.000
71	A	278	TYR	0	-0.064	-0.065	24.715	0.005	0.005	0.000	0.000	0.000
72	A	279	THR	0	-0.013	-0.008	26.071	-0.007	-0.007	0.000	0.000	0.000
73	A	280	VAL	0	-0.021	-0.006	22.617	0.003	0.003	0.000	0.000	0.000
74	A	281	ILE	0	-0.037	-0.018	25.849	-0.001	-0.001	0.000	0.000	0.000
75	A	282	CYS	0	-0.012	-0.004	23.963	-0.009	-0.009	0.000	0.000	0.000
76	A	283	LYS	1	0.930	0.960	26.089	0.120	0.120	0.000	0.000	0.000
77	A	284	ASP	-1	-0.803	-0.903	23.411	-0.221	-0.221	0.000	0.000	0.000
78	A	285	ASN	0	0.015	-0.005	25.284	0.007	0.007	0.000	0.000	0.000
79	A	286	LEU	0	-0.015	0.011	27.480	0.010	0.010	0.000	0.000	0.000
80	A	287	THR	0	0.053	0.027	30.208	-0.002	-0.002	0.000	0.000	0.000
81	A	288	GLY	0	0.047	0.014	32.693	0.000	0.000	0.000	0.000	0.000
82	A	289	ARG	1	0.973	0.970	33.874	0.063	0.063	0.000	0.000	0.000
83	A	290	GLY	0	0.048	0.024	33.965	0.003	0.003	0.000	0.000	0.000
84	A	291	MET	0	-0.004	0.012	27.527	0.000	0.000	0.000	0.000	0.000
85	A	292	LEU	0	0.029	0.026	32.282	0.002	0.002	0.000	0.000	0.000
86	A	293	LEU	0	-0.010	-0.003	35.396	0.004	0.004	0.000	0.000	0.000
87	A	294	THR	0	0.004	-0.004	31.103	0.000	0.000	0.000	0.000	0.000
88	A	295	ILE	0	-0.001	0.002	30.509	0.002	0.002	0.000	0.000	0.000
89	A	296	ARG	1	0.953	0.973	33.703	0.052	0.052	0.000	0.000	0.000
90	A	297	ASP	-1	-0.919	-0.960	36.475	-0.060	-0.060	0.000	0.000	0.000
91	A	298	PHE	0	-0.025	-0.006	30.366	0.003	0.003	0.000	0.000	0.000
92	A	299	ALA	0	-0.009	-0.007	34.729	0.003	0.003	0.000	0.000	0.000
93	A	300	LYS	1	0.902	0.944	36.904	0.056	0.056	0.000	0.000	0.000
94	A	301	HIS	0	0.061	-0.005	34.660	0.005	0.005	0.000	0.000	0.000
95	A	302	GLU	-1	-0.935	-0.962	37.546	-0.036	-0.036	0.000	0.000	0.000
96	A	303	SER	0	-0.050	-0.013	36.308	0.002	0.002	0.000	0.000	0.000
97	A	304	HIS	1	0.828	0.905	33.596	0.051	0.051	0.000	0.000	0.000
98	A	305	GLY	0	0.043	0.032	33.974	0.003	0.003	0.000	0.000	0.000
99	A	306	ASP	-1	-0.811	-0.903	33.534	-0.017	-0.017	0.000	0.000	0.000
100	A	307	SER	0	-0.003	0.004	30.091	0.001	0.001	0.000	0.000	0.000
101	A	308	ALA	0	-0.066	-0.020	30.544	-0.004	-0.004	0.000	0.000	0.000
102	A	309	ILE	0	0.007	0.011	24.038	0.004	0.004	0.000	0.000	0.000
103	A	310	LEU	0	-0.021	-0.002	27.033	-0.005	-0.005	0.000	0.000	0.000
104	A	311	VAL	0	0.018	0.018	20.644	0.003	0.003	0.000	0.000	0.000
105	A	312	ILE	0	-0.011	0.009	23.758	-0.006	-0.006	0.000	0.000	0.000
106	A	313	LEU	0	-0.015	-0.008	18.406	-0.002	-0.002	0.000	0.000	0.000
107	A	314	SER	0	0.033	0.016	21.503	-0.010	-0.010	0.000	0.000	0.000
108	A	315	HIS	0	-0.006	-0.003	22.665	-0.001	-0.001	0.000	0.000	0.000
109	A	316	GLY	0	-0.018	-0.011	24.618	0.006	0.006	0.000	0.000	0.000
110	A	317	GLU	-1	-0.907	-0.945	26.511	-0.075	-0.075	0.000	0.000	0.000
111	A	318	GLU	-1	-0.897	-0.960	28.779	-0.040	-0.040	0.000	0.000	0.000
112	A	319	ASN	0	-0.068	-0.029	30.209	0.001	0.001	0.000	0.000	0.000
113	A	320	VAL	0	0.004	0.009	30.483	0.001	0.001	0.000	0.000	0.000
114	A	321	ILE	0	-0.050	-0.040	26.910	-0.007	-0.007	0.000	0.000	0.000
115	A	322	ILE	0	-0.014	-0.015	28.132	0.004	0.004	0.000	0.000	0.000
116	A	323	GLY	0	0.009	-0.008	28.216	-0.010	-0.010	0.000	0.000	0.000
117	A	324	VAL	0	-0.012	-0.010	28.199	0.000	0.000	0.000	0.000	0.000
118	A	325	ASP	-1	-0.778	-0.912	29.769	-0.094	-0.094	0.000	0.000	0.000
119	A	326	ASP	-1	-0.745	-0.887	30.474	-0.108	-0.108	0.000	0.000	0.000
120	A	327	ILE	0	-0.046	-0.008	32.186	0.007	0.007	0.000	0.000	0.000
121	A	328	PRO	0	-0.003	0.011	32.589	-0.005	-0.005	0.000	0.000	0.000
122	A	329	ILE	0	0.011	0.008	31.971	0.004	0.004	0.000	0.000	0.000
123	A	330	SER	0	0.055	0.050	32.537	-0.001	-0.001	0.000	0.000	0.000
124	A	331	THR	0	0.043	-0.011	29.585	0.000	0.000	0.000	0.000	0.000
125	A	332	HIS	0	0.001	-0.014	32.347	0.000	0.000	0.000	0.000	0.000
126	A	333	GLU	-1	-0.895	-0.938	35.523	-0.052	-0.052	0.000	0.000	0.000
127	A	334	ILE	0	-0.019	-0.021	29.982	0.000	0.000	0.000	0.000	0.000
128	A	335	TYR	0	-0.016	0.008	28.900	0.001	0.001	0.000	0.000	0.000
129	A	336	ASP	-1	-0.862	-0.928	34.824	-0.034	-0.034	0.000	0.000	0.000
130	A	337	LEU	0	-0.102	-0.045	35.406	0.002	0.002	0.000	0.000	0.000
131	A	338	LEU	0	-0.011	-0.013	31.730	0.000	0.000	0.000	0.000	0.000
132	A	339	ASN	0	0.016	0.032	36.410	0.003	0.003	0.000	0.000	0.000
133	A	340	ALA	0	0.006	-0.019	39.115	-0.001	-0.001	0.000	0.000	0.000
134	A	341	ALA	0	-0.054	-0.018	41.736	0.001	0.001	0.000	0.000	0.000
135	A	342	ASN	0	0.003	-0.002	40.542	0.002	0.002	0.000	0.000	0.000
136	A	343	ALA	0	0.027	0.025	38.506	-0.003	-0.003	0.000	0.000	0.000
137	A	344	PRO	0	0.038	0.015	40.363	0.002	0.002	0.000	0.000	0.000
138	A	345	ARG	1	0.846	0.943	40.227	0.041	0.041	0.000	0.000	0.000
139	A	346	LEU	0	-0.008	-0.018	34.689	-0.001	-0.001	0.000	0.000	0.000
140	A	347	ALA	0	0.055	0.042	38.067	0.002	0.002	0.000	0.000	0.000
141	A	348	ASN	0	-0.094	-0.056	40.074	0.002	0.002	0.000	0.000	0.000
142	A	349	LYS	1	0.869	0.975	35.553	0.033	0.033	0.000	0.000	0.000
143	A	350	PRO	0	-0.008	0.030	31.491	-0.002	-0.002	0.000	0.000	0.000
144	A	351	LYS	1	0.845	0.913	31.177	0.027	0.027	0.000	0.000	0.000
145	A	352	ILE	0	0.008	0.009	25.135	0.003	0.003	0.000	0.000	0.000
146	A	353	VAL	0	0.002	-0.002	26.576	-0.008	-0.008	0.000	0.000	0.000
147	A	354	PHE	0	0.018	0.004	20.477	0.005	0.005	0.000	0.000	0.000
148	A	355	VAL	0	0.010	0.004	23.023	-0.011	-0.011	0.000	0.000	0.000
149	A	356	GLN	0	0.030	0.008	16.712	0.018	0.018	0.000	0.000	0.000
150	A	357	ALA	0	0.007	-0.011	20.175	-0.016	-0.016	0.000	0.000	0.000
151	A	358	SER	0	-0.009	-0.008	22.107	0.004	0.004	0.000	0.000	0.000
152	A	359	ARG	1	0.802	0.892	23.165	0.056	0.056	0.000	0.000	0.000
153	A	360	GLY	0	0.045	0.026	26.069	0.010	0.010	0.000	0.000	0.000
154	A	361	GLU	-1	-0.927	-0.952	25.763	-0.088	-0.088	0.000	0.000	0.000
155	A	362	ARG	1	0.880	0.963	26.682	0.027	0.027	0.000	0.000	0.000
156	A	363	ARG	1	0.948	0.956	22.434	0.069	0.069	0.000	0.000	0.000
157	A	364	ASP	-1	-0.867	-0.932	21.398	0.009	0.009	0.000	0.000	0.000
158	A	365	ASN	0	0.011	-0.002	21.381	-0.007	-0.007	0.000	0.000	0.000
159	A	366	GLY	0	0.001	0.018	21.820	0.009	0.009	0.000	0.000	0.000
160	A	367	PHE	0	-0.047	-0.024	22.797	-0.003	-0.003	0.000	0.000	0.000
161	A	368	PRO	0	0.005	0.000	22.673	0.008	0.008	0.000	0.000	0.000
162	A	369	VAL	0	0.007	0.014	20.987	-0.001	-0.001	0.000	0.000	0.000
163	A	407	ARG	1	1.017	1.009	46.116	0.003	0.003	0.000	0.000	0.000
164	A	408	LYS	1	0.952	0.944	48.244	0.009	0.009	0.000	0.000	0.000
165	A	409	LYS	1	0.845	0.935	39.597	0.013	0.013	0.000	0.000	0.000
166	A	410	PRO	0	0.038	0.018	42.459	-0.001	-0.001	0.000	0.000	0.000
167	A	411	SER	0	0.041	0.013	42.159	0.000	0.000	0.000	0.000	0.000
168	A	412	GLN	0	-0.002	0.000	37.848	-0.003	-0.003	0.000	0.000	0.000
169	A	413	ALA	0	0.015	0.012	37.117	0.000	0.000	0.000	0.000	0.000
170	A	414	ASP	-1	-0.802	-0.883	35.370	-0.017	-0.017	0.000	0.000	0.000
171	A	415	ILE	0	0.004	0.004	31.624	-0.003	-0.003	0.000	0.000	0.000
172	A	416	LEU	0	0.007	0.006	25.907	0.004	0.004	0.000	0.000	0.000
173	A	417	ILE	0	-0.037	-0.013	26.344	-0.006	-0.006	0.000	0.000	0.000
174	A	418	ALA	0	0.001	0.000	22.113	0.008	0.008	0.000	0.000	0.000
175	A	419	TYR	0	-0.014	-0.037	22.798	-0.015	-0.015	0.000	0.000	0.000
176	A	420	ALA	0	0.052	0.020	17.983	0.008	0.008	0.000	0.000	0.000
177	A	421	THR	0	-0.090	-0.037	19.204	0.010	0.010	0.000	0.000	0.000
178	A	422	THR	0	0.048	0.037	21.721	0.004	0.004	0.000	0.000	0.000
179	A	423	ALA	0	0.025	0.007	25.135	-0.009	-0.009	0.000	0.000	0.000
180	A	424	GLN	0	0.044	-0.002	28.035	0.009	0.009	0.000	0.000	0.000
181	A	425	TYR	0	-0.036	-0.012	23.447	0.002	0.002	0.000	0.000	0.000
182	A	426	VAL	0	0.024	0.025	20.018	-0.007	-0.007	0.000	0.000	0.000
183	A	427	SER	0	-0.056	-0.028	18.624	0.000	0.000	0.000	0.000	0.000
184	A	428	TRP	0	0.004	-0.004	14.790	-0.022	-0.022	0.000	0.000	0.000
185	A	429	ARG	1	0.914	0.967	13.270	0.285	0.285	0.000	0.000	0.000
186	A	430	ASN	0	0.003	-0.005	9.939	0.050	0.050	0.000	0.000	0.000
187	A	431	SER	0	0.019	-0.002	10.900	-0.083	-0.083	0.000	0.000	0.000
188	A	432	ALA	0	-0.022	0.004	7.960	-0.020	-0.020	0.000	0.000	0.000
189	A	433	ARG	1	0.933	0.973	5.539	0.338	0.338	0.000	0.000	0.000
190	A	434	GLY	0	0.054	0.042	7.306	0.011	0.011	0.000	0.000	0.000
191	A	435	SER	0	-0.099	-0.100	10.475	0.064	0.064	0.000	0.000	0.000
192	A	436	TRP	0	-0.036	-0.010	10.522	0.030	0.030	0.000	0.000	0.000
193	A	437	PHE	0	0.042	0.015	11.559	0.034	0.034	0.000	0.000	0.000
194	A	438	ILE	0	0.005	0.014	13.166	0.032	0.032	0.000	0.000	0.000
195	A	439	GLN	0	0.009	-0.001	5.607	-0.207	-0.207	0.000	0.000	0.000
196	A	440	ALA	0	0.006	0.011	10.550	0.076	0.076	0.000	0.000	0.000
197	A	441	VAL	0	-0.005	-0.011	12.432	0.043	0.043	0.000	0.000	0.000
198	A	442	CYS	0	-0.039	-0.008	11.631	0.008	0.008	0.000	0.000	0.000
199	A	443	GLU	-1	-0.897	-0.933	8.194	0.308	0.308	0.000	0.000	0.000
200	A	444	VAL	0	0.008	-0.005	11.819	0.027	0.027	0.000	0.000	0.000
201	A	445	PHE	0	-0.029	-0.018	15.215	0.004	0.004	0.000	0.000	0.000
202	A	446	SER	0	0.016	-0.008	13.769	-0.005	-0.005	0.000	0.000	0.000
203	A	447	THR	0	-0.027	-0.001	14.200	0.027	0.027	0.000	0.000	0.000
204	A	448	HIS	0	0.036	-0.014	16.797	0.001	0.001	0.000	0.000	0.000
205	A	449	ALA	0	0.010	0.013	19.714	-0.011	-0.011	0.000	0.000	0.000
206	A	450	LYS	1	0.868	0.930	21.249	-0.120	-0.120	0.000	0.000	0.000
207	A	451	ASP	-1	-0.914	-0.973	23.241	0.094	0.094	0.000	0.000	0.000
208	A	452	MET	0	-0.001	0.026	20.653	-0.001	-0.001	0.000	0.000	0.000
209	A	453	ASP	-1	-0.881	-0.946	24.638	0.019	0.019	0.000	0.000	0.000
210	A	454	VAL	0	0.022	-0.028	23.629	0.003	0.003	0.000	0.000	0.000
211	A	455	VAL	0	-0.001	-0.001	23.830	-0.002	-0.002	0.000	0.000	0.000
212	A	456	GLU	-1	-0.871	-0.896	24.428	0.058	0.058	0.000	0.000	0.000
213	A	457	LEU	0	0.001	0.017	19.584	0.008	0.008	0.000	0.000	0.000
214	A	458	LEU	0	0.003	-0.019	19.689	0.003	0.003	0.000	0.000	0.000
215	A	459	THR	0	-0.038	-0.048	20.891	-0.004	-0.004	0.000	0.000	0.000
216	A	460	GLU	-1	-0.921	-0.961	17.769	0.165	0.165	0.000	0.000	0.000
217	A	461	VAL	0	-0.049	-0.017	16.156	0.014	0.014	0.000	0.000	0.000
218	A	462	ASN	0	0.010	-0.012	16.462	-0.012	-0.012	0.000	0.000	0.000
219	A	463	LYS	1	0.984	0.991	17.433	-0.163	-0.163	0.000	0.000	0.000
220	A	464	LYS	1	0.950	0.970	11.459	-0.319	-0.319	0.000	0.000	0.000
221	A	465	VAL	0	-0.035	-0.008	13.223	0.012	0.012	0.000	0.000	0.000
222	A	466	ALA	0	-0.004	0.017	14.360	-0.003	-0.003	0.000	0.000	0.000
223	A	467	CYS	0	-0.068	-0.043	15.846	0.002	0.002	0.000	0.000	0.000
224	A	468	GLY	0	0.006	0.015	11.558	0.031	0.031	0.000	0.000	0.000
225	A	469	PHE	0	-0.026	-0.003	8.113	0.013	0.013	0.000	0.000	0.000
226	A	470	GLN	0	0.018	0.012	11.525	0.028	0.028	0.000	0.000	0.000
227	A	471	THR	0	0.002	0.005	12.038	-0.036	-0.036	0.000	0.000	0.000
228	A	472	SER	0	-0.055	-0.035	14.327	0.034	0.034	0.000	0.000	0.000
229	A	473	GLN	0	0.063	0.019	17.454	-0.019	-0.019	0.000	0.000	0.000
230	A	474	GLY	0	-0.022	0.006	20.176	0.007	0.007	0.000	0.000	0.000
231	A	475	SER	0	-0.017	-0.005	23.350	-0.004	-0.004	0.000	0.000	0.000
232	A	476	ASN	0	0.019	-0.005	22.669	0.014	0.014	0.000	0.000	0.000
233	A	477	ILE	0	0.006	0.022	16.905	-0.011	-0.011	0.000	0.000	0.000
234	A	478	LEU	0	-0.035	-0.007	17.934	0.000	0.000	0.000	0.000	0.000
235	A	479	LYS	1	0.852	0.897	15.391	-0.071	-0.071	0.000	0.000	0.000
236	A	480	GLN	0	0.014	-0.015	16.465	-0.035	-0.035	0.000	0.000	0.000
237	A	481	MET	0	0.028	0.019	18.243	0.016	0.016	0.000	0.000	0.000
238	A	482	PRO	0	-0.018	0.003	17.749	-0.008	-0.008	0.000	0.000	0.000
239	A	483	GLU	-1	-0.810	-0.901	20.674	-0.016	-0.016	0.000	0.000	0.000
240	A	484	MET	0	-0.029	0.005	23.796	-0.011	-0.011	0.000	0.000	0.000
241	A	485	THR	0	-0.001	0.001	25.873	0.006	0.006	0.000	0.000	0.000
242	A	486	SER	0	0.020	-0.002	29.478	-0.005	-0.005	0.000	0.000	0.000
243	A	487	ARG	1	0.911	0.963	31.371	0.031	0.031	0.000	0.000	0.000
244	A	488	LEU	0	-0.035	-0.003	30.113	-0.001	-0.001	0.000	0.000	0.000
245	A	489	LEU	0	-0.046	-0.042	34.553	0.002	0.002	0.000	0.000	0.000
246	A	490	LYS	1	0.851	0.948	35.352	0.002	0.002	0.000	0.000	0.000
247	A	491	LYS	1	0.981	0.994	30.788	-0.037	-0.037	0.000	0.000	0.000
248	A	492	PHE	0	0.001	-0.009	26.512	-0.001	-0.001	0.000	0.000	0.000
249	A	493	TYR	0	0.087	0.063	27.103	-0.002	-0.002	0.000	0.000	0.000
250	A	494	PHE	0	0.015	-0.006	23.370	-0.007	-0.007	0.000	0.000	0.000
251	A	495	TRP	0	0.002	-0.007	26.290	-0.008	-0.008	0.000	0.000	0.000
252	A	496	PRO	0	0.007	0.024	22.362	-0.007	-0.007	0.000	0.000	0.000
253	A	497	GLU	-1	-0.857	-0.946	24.896	0.013	0.013	0.000	0.000	0.000
254	A	498	ALA	0	0.013	0.017	25.369	-0.001	-0.001	0.000	0.000	0.000
255	A	499	ARG	1	0.813	0.913	26.282	0.014	0.014	0.000	0.000	0.000
256	A	500	ASN	0	0.024	0.046	21.970	0.005	0.005	0.000	0.000	0.000

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