FMO DATABASE

FMODB ID: YZ392

Calculation Name: 4M9R-B-Xray372

Preferred Name: Cell death protein 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4M9R

Chain ID: B

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2881290.255245
FMO2-HF: Nuclear repulsion	2790198.898466
FMO2-HF: Total energy	-91091.356779
FMO2-MP2: Total energy	-91350.746001

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(B:208:THR)

Summations of interaction energy for fragment #1(B: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.
0.836	2.13	-0.016	-0.552	-0.726	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.025

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	B	210	TYR	0	-0.031	-0.020	3.867	0.666	1.960	-0.016	-0.552	-0.726
4	B	211	ILE	0	-0.026	-0.021	5.813	-0.201	-0.201	0.000	0.000	0.000
5	B	212	PHE	0	-0.018	-0.008	9.025	0.142	0.142	0.000	0.000	0.000
6	B	213	HIS	0	-0.032	-0.010	8.575	-0.126	-0.126	0.000	0.000	0.000
7	B	214	GLU	-1	-0.931	-0.972	13.609	0.200	0.200	0.000	0.000	0.000
8	B	215	GLU	-1	-0.913	-0.978	15.034	0.450	0.450	0.000	0.000	0.000
9	B	216	ASP	-1	-0.835	-0.909	11.602	0.633	0.633	0.000	0.000	0.000
10	B	217	MET	0	-0.090	-0.023	14.585	-0.044	-0.044	0.000	0.000	0.000
11	B	218	ASN	0	-0.054	-0.017	18.044	-0.009	-0.009	0.000	0.000	0.000
12	B	219	PHE	0	-0.007	-0.010	20.722	-0.026	-0.026	0.000	0.000	0.000
13	B	220	VAL	0	-0.058	-0.024	24.300	-0.001	-0.001	0.000	0.000	0.000
14	B	221	ASP	-1	-0.784	-0.857	27.989	0.106	0.106	0.000	0.000	0.000
15	B	222	ALA	0	0.080	0.022	31.273	-0.006	-0.006	0.000	0.000	0.000
16	B	223	PRO	0	-0.006	0.000	34.351	-0.007	-0.007	0.000	0.000	0.000
17	B	224	THR	0	-0.023	-0.051	30.414	-0.007	-0.007	0.000	0.000	0.000
18	B	225	ILE	0	-0.013	0.006	30.980	-0.005	-0.005	0.000	0.000	0.000
19	B	226	SER	0	-0.069	-0.059	33.999	-0.007	-0.007	0.000	0.000	0.000
20	B	227	ARG	1	0.843	0.938	32.742	-0.090	-0.090	0.000	0.000	0.000
21	B	228	VAL	0	-0.024	-0.009	31.896	-0.002	-0.002	0.000	0.000	0.000
22	B	229	PHE	0	-0.007	-0.016	35.285	-0.005	-0.005	0.000	0.000	0.000
23	B	230	ASP	-1	-0.749	-0.881	36.722	0.027	0.027	0.000	0.000	0.000
24	B	231	GLU	-1	-0.819	-0.899	38.802	0.028	0.028	0.000	0.000	0.000
25	B	232	LYS	1	0.825	0.925	41.042	-0.025	-0.025	0.000	0.000	0.000
26	B	233	THR	0	0.034	-0.001	36.324	-0.004	-0.004	0.000	0.000	0.000
27	B	234	MET	0	-0.044	0.012	34.160	0.000	0.000	0.000	0.000	0.000
28	B	235	TYR	0	-0.076	-0.067	33.558	-0.002	-0.002	0.000	0.000	0.000
29	B	236	ARG	1	0.827	0.907	35.004	-0.027	-0.027	0.000	0.000	0.000
30	B	237	ASN	0	-0.004	-0.030	29.309	-0.006	-0.006	0.000	0.000	0.000
31	B	238	PHE	0	0.007	0.001	32.524	0.006	0.006	0.000	0.000	0.000
32	B	239	SER	0	-0.004	0.001	34.610	0.002	0.002	0.000	0.000	0.000
33	B	240	SER	0	-0.027	-0.016	33.284	0.004	0.004	0.000	0.000	0.000
34	B	241	PRO	0	0.020	0.037	30.939	0.007	0.007	0.000	0.000	0.000
35	B	242	ARG	1	0.859	0.898	28.113	-0.077	-0.077	0.000	0.000	0.000
36	B	243	GLY	0	0.023	-0.001	30.741	-0.006	-0.006	0.000	0.000	0.000
37	B	244	MET	0	-0.067	-0.014	29.829	0.004	0.004	0.000	0.000	0.000
38	B	245	CYS	0	0.015	0.004	24.709	-0.004	-0.004	0.000	0.000	0.000
39	B	246	LEU	0	-0.009	0.028	26.634	0.001	0.001	0.000	0.000	0.000
40	B	247	ILE	0	0.028	-0.003	21.215	-0.006	-0.006	0.000	0.000	0.000
41	B	248	ILE	0	-0.002	-0.001	24.618	0.003	0.003	0.000	0.000	0.000
42	B	249	ASN	0	0.024	-0.004	20.152	-0.034	-0.034	0.000	0.000	0.000
43	B	250	ASN	0	0.023	0.029	22.985	0.016	0.016	0.000	0.000	0.000
44	B	251	GLU	-1	-0.734	-0.862	18.264	-0.315	-0.315	0.000	0.000	0.000
45	B	252	HIS	0	-0.010	-0.014	21.823	-0.025	-0.025	0.000	0.000	0.000
46	B	253	PHE	0	-0.040	-0.024	23.385	0.008	0.008	0.000	0.000	0.000
47	B	254	GLU	-1	-0.932	-0.956	28.132	-0.107	-0.107	0.000	0.000	0.000
48	B	255	GLN	0	-0.072	-0.036	30.661	0.000	0.000	0.000	0.000	0.000
49	B	256	MET	0	-0.063	-0.011	25.591	-0.005	-0.005	0.000	0.000	0.000
50	B	257	PRO	0	-0.003	0.001	22.995	0.000	0.000	0.000	0.000	0.000
51	B	258	THR	0	-0.001	-0.008	20.424	-0.003	-0.003	0.000	0.000	0.000
52	B	259	ARG	1	0.812	0.920	18.852	0.228	0.228	0.000	0.000	0.000
53	B	260	ASN	0	-0.032	-0.036	16.662	0.021	0.021	0.000	0.000	0.000
54	B	261	GLY	0	0.036	0.021	13.787	-0.089	-0.089	0.000	0.000	0.000
55	B	262	THR	0	0.008	0.007	14.217	0.013	0.013	0.000	0.000	0.000
56	B	263	LYS	1	0.787	0.886	15.479	0.354	0.354	0.000	0.000	0.000
57	B	264	ALA	0	0.077	0.039	11.615	0.053	0.053	0.000	0.000	0.000
58	B	265	ASP	-1	-0.799	-0.867	12.569	-0.450	-0.450	0.000	0.000	0.000
59	B	266	LYS	1	0.835	0.891	14.613	0.125	0.125	0.000	0.000	0.000
60	B	267	ASP	-1	-0.885	-0.933	15.458	-0.002	-0.002	0.000	0.000	0.000
61	B	268	ASN	0	0.025	0.016	10.384	0.167	0.167	0.000	0.000	0.000
62	B	269	LEU	0	0.014	0.003	14.582	0.040	0.040	0.000	0.000	0.000
63	B	270	THR	0	-0.070	-0.056	17.745	0.019	0.019	0.000	0.000	0.000
64	B	271	ASN	0	0.007	0.000	15.408	-0.009	-0.009	0.000	0.000	0.000
65	B	272	LEU	0	0.035	0.037	16.224	0.011	0.011	0.000	0.000	0.000
66	B	273	PHE	0	0.015	-0.023	18.331	0.006	0.006	0.000	0.000	0.000
67	B	274	ARG	1	0.892	0.942	21.725	-0.057	-0.057	0.000	0.000	0.000
68	B	275	CYS	0	-0.018	0.015	19.765	0.006	0.006	0.000	0.000	0.000
69	B	276	MET	0	-0.041	-0.024	21.293	0.000	0.000	0.000	0.000	0.000
70	B	277	GLY	0	0.024	0.021	23.749	-0.008	-0.008	0.000	0.000	0.000
71	B	278	TYR	0	-0.072	-0.047	25.572	-0.010	-0.010	0.000	0.000	0.000
72	B	279	THR	0	0.006	-0.014	26.194	0.006	0.006	0.000	0.000	0.000
73	B	280	VAL	0	-0.032	-0.008	22.748	-0.011	-0.011	0.000	0.000	0.000
74	B	281	ILE	0	-0.053	-0.017	25.988	0.006	0.006	0.000	0.000	0.000
75	B	282	CYS	0	0.024	0.024	22.912	-0.004	-0.004	0.000	0.000	0.000
76	B	283	LYS	1	0.906	0.936	25.716	0.038	0.038	0.000	0.000	0.000
77	B	284	ASP	-1	-0.760	-0.862	22.822	-0.103	-0.103	0.000	0.000	0.000
78	B	285	ASN	0	-0.016	-0.011	24.513	-0.006	-0.006	0.000	0.000	0.000
79	B	286	LEU	0	0.016	0.029	27.384	0.009	0.009	0.000	0.000	0.000
80	B	287	THR	0	0.040	0.026	30.256	-0.007	-0.007	0.000	0.000	0.000
81	B	288	GLY	0	0.081	0.022	32.787	0.003	0.003	0.000	0.000	0.000
82	B	289	ARG	1	0.963	0.966	33.734	0.054	0.054	0.000	0.000	0.000
83	B	290	GLY	0	0.046	0.023	34.495	0.006	0.006	0.000	0.000	0.000
84	B	291	MET	0	0.004	0.018	28.323	0.005	0.005	0.000	0.000	0.000
85	B	292	LEU	0	0.020	0.022	32.450	0.006	0.006	0.000	0.000	0.000
86	B	293	LEU	0	-0.046	-0.029	35.523	0.006	0.006	0.000	0.000	0.000
87	B	294	THR	0	-0.010	-0.016	31.261	0.006	0.006	0.000	0.000	0.000
88	B	295	ILE	0	0.015	0.006	30.324	0.006	0.006	0.000	0.000	0.000
89	B	296	ARG	1	0.922	0.972	33.704	0.036	0.036	0.000	0.000	0.000
90	B	297	ASP	-1	-0.810	-0.899	36.917	-0.015	-0.015	0.000	0.000	0.000
91	B	298	PHE	0	-0.013	-0.005	30.315	0.005	0.005	0.000	0.000	0.000
92	B	299	ALA	0	0.013	0.008	34.936	0.005	0.005	0.000	0.000	0.000
93	B	300	LYS	1	0.789	0.868	37.209	0.019	0.019	0.000	0.000	0.000
94	B	301	HIS	0	0.008	-0.002	34.427	0.000	0.000	0.000	0.000	0.000
95	B	302	GLU	-1	-0.797	-0.846	38.199	0.003	0.003	0.000	0.000	0.000
96	B	303	SER	0	-0.086	-0.048	36.261	0.003	0.003	0.000	0.000	0.000
97	B	304	HIS	0	-0.058	-0.039	33.360	0.007	0.007	0.000	0.000	0.000
98	B	305	GLY	0	0.073	0.034	34.550	0.000	0.000	0.000	0.000	0.000
99	B	306	ASP	-1	-0.820	-0.884	34.352	0.029	0.029	0.000	0.000	0.000
100	B	307	SER	0	0.002	0.009	31.087	-0.003	-0.003	0.000	0.000	0.000
101	B	308	ALA	0	-0.017	-0.007	30.674	0.003	0.003	0.000	0.000	0.000
102	B	309	ILE	0	-0.031	-0.002	24.268	-0.003	-0.003	0.000	0.000	0.000
103	B	310	LEU	0	-0.028	-0.014	26.839	0.002	0.002	0.000	0.000	0.000
104	B	311	VAL	0	0.017	0.014	20.563	-0.004	-0.004	0.000	0.000	0.000
105	B	312	ILE	0	-0.016	-0.009	23.303	0.005	0.005	0.000	0.000	0.000
106	B	313	LEU	0	-0.004	0.010	17.873	-0.014	-0.014	0.000	0.000	0.000
107	B	314	SER	0	-0.013	-0.030	21.269	0.004	0.004	0.000	0.000	0.000
108	B	315	HIS	0	0.054	0.023	22.161	-0.020	-0.020	0.000	0.000	0.000
109	B	316	GLY	0	-0.044	-0.037	24.475	0.020	0.020	0.000	0.000	0.000
110	B	317	GLU	-1	-0.842	-0.907	25.517	-0.163	-0.163	0.000	0.000	0.000
111	B	318	GLU	-1	-0.838	-0.926	26.875	-0.138	-0.138	0.000	0.000	0.000
112	B	319	ASN	0	-0.036	-0.005	28.380	0.013	0.013	0.000	0.000	0.000
113	B	320	VAL	0	-0.018	-0.008	30.043	0.009	0.009	0.000	0.000	0.000
114	B	321	ILE	0	-0.032	-0.018	26.170	-0.011	-0.011	0.000	0.000	0.000
115	B	322	ILE	0	-0.006	0.011	27.743	0.012	0.012	0.000	0.000	0.000
116	B	323	GLY	0	0.025	0.015	28.118	-0.006	-0.006	0.000	0.000	0.000
117	B	324	VAL	0	-0.018	-0.022	28.400	-0.007	-0.007	0.000	0.000	0.000
118	B	325	ASP	-1	-0.763	-0.901	29.890	-0.099	-0.099	0.000	0.000	0.000
119	B	326	ASP	-1	-0.776	-0.905	29.545	-0.152	-0.152	0.000	0.000	0.000
120	B	327	ILE	0	-0.047	-0.009	31.949	0.003	0.003	0.000	0.000	0.000
121	B	328	PRO	0	-0.025	-0.007	32.323	-0.003	-0.003	0.000	0.000	0.000
122	B	329	ILE	0	-0.037	-0.011	32.299	0.009	0.009	0.000	0.000	0.000
123	B	330	SER	0	0.033	0.023	32.475	-0.007	-0.007	0.000	0.000	0.000
124	B	331	THR	0	-0.015	-0.024	28.985	0.006	0.006	0.000	0.000	0.000
125	B	332	HIS	0	0.003	-0.018	31.826	0.009	0.009	0.000	0.000	0.000
126	B	333	GLU	-1	-0.892	-0.947	34.842	-0.057	-0.057	0.000	0.000	0.000
127	B	334	ILE	0	0.018	-0.001	29.442	0.006	0.006	0.000	0.000	0.000
128	B	335	TYR	0	0.014	0.006	28.909	0.005	0.005	0.000	0.000	0.000
129	B	336	ASP	-1	-0.803	-0.881	33.957	-0.033	-0.033	0.000	0.000	0.000
130	B	337	LEU	0	-0.108	-0.041	35.390	0.006	0.006	0.000	0.000	0.000
131	B	338	LEU	0	0.021	0.005	31.509	0.005	0.005	0.000	0.000	0.000
132	B	339	ASN	0	-0.004	-0.008	36.034	0.008	0.008	0.000	0.000	0.000
133	B	340	ALA	0	-0.005	-0.029	38.844	0.001	0.001	0.000	0.000	0.000
134	B	341	ALA	0	-0.050	-0.023	41.320	0.002	0.002	0.000	0.000	0.000
135	B	342	ASN	0	-0.052	-0.027	40.119	0.002	0.002	0.000	0.000	0.000
136	B	343	ALA	0	0.022	0.025	37.877	0.001	0.001	0.000	0.000	0.000
137	B	344	PRO	0	0.015	-0.002	39.897	0.003	0.003	0.000	0.000	0.000
138	B	345	ARG	1	0.785	0.872	39.410	0.008	0.008	0.000	0.000	0.000
139	B	346	LEU	0	0.012	0.003	34.356	0.003	0.003	0.000	0.000	0.000
140	B	347	ALA	0	0.019	0.016	38.033	-0.001	-0.001	0.000	0.000	0.000
141	B	348	ASN	0	-0.095	-0.044	40.308	0.002	0.002	0.000	0.000	0.000
142	B	349	LYS	1	0.852	0.954	35.756	-0.008	-0.008	0.000	0.000	0.000
143	B	350	PRO	0	-0.008	0.004	31.767	-0.005	-0.005	0.000	0.000	0.000
144	B	351	LYS	1	0.796	0.914	31.288	0.017	0.017	0.000	0.000	0.000
145	B	352	ILE	0	-0.008	0.001	25.150	-0.004	-0.004	0.000	0.000	0.000
146	B	353	VAL	0	0.002	-0.010	26.623	0.001	0.001	0.000	0.000	0.000
147	B	354	PHE	0	0.028	0.014	20.371	-0.004	-0.004	0.000	0.000	0.000
148	B	355	VAL	0	-0.026	-0.019	22.414	0.002	0.002	0.000	0.000	0.000
149	B	356	GLN	0	0.029	0.010	15.392	0.026	0.026	0.000	0.000	0.000
150	B	357	ALA	0	0.027	0.021	19.899	-0.012	-0.012	0.000	0.000	0.000
151	B	358	SER	0	-0.043	-0.028	19.625	-0.030	-0.030	0.000	0.000	0.000
152	B	359	ARG	1	0.937	0.976	21.567	0.170	0.170	0.000	0.000	0.000
153	B	407	ARG	1	0.994	1.000	46.409	0.001	0.001	0.000	0.000	0.000
154	B	408	LYS	1	0.951	0.959	48.252	0.009	0.009	0.000	0.000	0.000
155	B	409	LYS	1	0.811	0.877	39.810	0.002	0.002	0.000	0.000	0.000
156	B	410	PRO	0	0.039	0.021	41.798	0.000	0.000	0.000	0.000	0.000
157	B	411	SER	0	0.008	0.006	41.945	0.001	0.001	0.000	0.000	0.000
158	B	412	GLN	0	0.019	-0.002	38.128	-0.001	-0.001	0.000	0.000	0.000
159	B	413	ALA	0	0.019	0.020	37.140	-0.002	-0.002	0.000	0.000	0.000
160	B	414	ASP	-1	-0.725	-0.823	35.289	-0.004	-0.004	0.000	0.000	0.000
161	B	415	ILE	0	-0.019	0.001	31.842	0.001	0.001	0.000	0.000	0.000
162	B	416	LEU	0	-0.008	-0.005	25.853	0.002	0.002	0.000	0.000	0.000
163	B	417	ILE	0	-0.017	-0.008	26.456	0.001	0.001	0.000	0.000	0.000
164	B	418	ALA	0	-0.008	0.011	21.861	0.000	0.000	0.000	0.000	0.000
165	B	419	TYR	0	0.028	0.009	22.535	-0.015	-0.015	0.000	0.000	0.000
166	B	420	ALA	0	0.013	0.013	18.432	-0.001	-0.001	0.000	0.000	0.000
167	B	421	THR	0	0.000	0.000	20.279	-0.002	-0.002	0.000	0.000	0.000
168	B	422	THR	0	-0.019	-0.005	16.490	-0.037	-0.037	0.000	0.000	0.000
169	B	434	GLY	0	0.031	0.019	8.529	0.061	0.061	0.000	0.000	0.000
170	B	435	SER	0	-0.092	-0.085	9.740	-0.157	-0.157	0.000	0.000	0.000
171	B	436	TRP	0	0.025	0.006	7.799	-0.009	-0.009	0.000	0.000	0.000
172	B	437	PHE	0	0.022	0.007	10.304	0.084	0.084	0.000	0.000	0.000
173	B	438	ILE	0	0.009	0.014	12.781	0.063	0.063	0.000	0.000	0.000
174	B	439	GLN	0	0.011	0.005	5.208	-0.309	-0.309	0.000	0.000	0.000
175	B	440	ALA	0	0.020	0.013	10.261	0.128	0.128	0.000	0.000	0.000
176	B	441	VAL	0	-0.025	-0.019	12.217	0.075	0.075	0.000	0.000	0.000
177	B	442	CYS	0	-0.014	0.002	11.949	0.048	0.048	0.000	0.000	0.000
178	B	443	GLU	-1	-0.798	-0.862	8.401	0.052	0.052	0.000	0.000	0.000
179	B	444	VAL	0	-0.021	0.003	12.678	0.052	0.052	0.000	0.000	0.000
180	B	445	PHE	0	-0.015	-0.024	16.044	0.013	0.013	0.000	0.000	0.000
181	B	446	SER	0	0.045	-0.010	14.827	0.012	0.012	0.000	0.000	0.000
182	B	447	THR	0	-0.037	-0.018	14.912	0.036	0.036	0.000	0.000	0.000
183	B	448	HIS	0	0.017	-0.019	17.398	-0.002	-0.002	0.000	0.000	0.000
184	B	449	ALA	0	-0.008	0.001	20.502	-0.016	-0.016	0.000	0.000	0.000
185	B	450	LYS	1	0.766	0.889	21.456	-0.180	-0.180	0.000	0.000	0.000
186	B	451	ASP	-1	-0.824	-0.930	23.594	0.124	0.124	0.000	0.000	0.000
187	B	452	MET	0	-0.041	0.002	21.487	-0.010	-0.010	0.000	0.000	0.000
188	B	453	ASP	-1	-0.779	-0.906	25.216	0.016	0.016	0.000	0.000	0.000
189	B	454	VAL	0	-0.006	-0.011	24.237	-0.003	-0.003	0.000	0.000	0.000
190	B	455	VAL	0	0.015	0.009	24.154	-0.010	-0.010	0.000	0.000	0.000
191	B	456	GLU	-1	-0.794	-0.868	24.640	0.033	0.033	0.000	0.000	0.000
192	B	457	LEU	0	-0.006	0.001	20.363	-0.003	-0.003	0.000	0.000	0.000
193	B	458	LEU	0	0.025	-0.001	19.754	-0.011	-0.011	0.000	0.000	0.000
194	B	459	THR	0	-0.020	-0.015	20.383	-0.019	-0.019	0.000	0.000	0.000
195	B	460	GLU	-1	-0.791	-0.883	17.859	0.031	0.031	0.000	0.000	0.000
196	B	461	VAL	0	-0.053	-0.011	15.542	-0.011	-0.011	0.000	0.000	0.000
197	B	462	ASN	0	-0.025	-0.040	15.861	-0.032	-0.032	0.000	0.000	0.000
198	B	463	LYS	1	0.823	0.897	17.051	-0.060	-0.060	0.000	0.000	0.000
199	B	464	LYS	1	0.851	0.911	11.096	-0.130	-0.130	0.000	0.000	0.000
200	B	465	VAL	0	-0.007	-0.007	12.482	-0.038	-0.038	0.000	0.000	0.000
201	B	466	ALA	0	-0.042	-0.010	13.669	-0.030	-0.030	0.000	0.000	0.000
202	B	467	CYS	0	-0.068	-0.034	15.204	0.002	0.002	0.000	0.000	0.000
203	B	468	GLY	0	-0.042	-0.006	9.855	-0.079	-0.079	0.000	0.000	0.000
204	B	481	MET	0	0.007	0.009	19.374	-0.005	-0.005	0.000	0.000	0.000
205	B	482	PRO	0	-0.043	-0.028	17.434	0.009	0.009	0.000	0.000	0.000
206	B	483	GLU	-1	-0.857	-0.894	20.590	-0.080	-0.080	0.000	0.000	0.000
207	B	484	MET	0	-0.003	-0.013	22.830	0.004	0.004	0.000	0.000	0.000
208	B	485	THR	0	-0.009	-0.005	25.792	0.014	0.014	0.000	0.000	0.000
209	B	486	SER	0	0.008	-0.003	29.388	0.003	0.003	0.000	0.000	0.000
210	B	487	ARG	1	0.875	0.925	31.117	0.040	0.040	0.000	0.000	0.000
211	B	488	LEU	0	-0.026	0.000	29.848	0.004	0.004	0.000	0.000	0.000
212	B	489	LEU	0	-0.066	-0.042	34.219	-0.001	-0.001	0.000	0.000	0.000
213	B	490	LYS	1	0.800	0.914	35.269	-0.013	-0.013	0.000	0.000	0.000
214	B	491	LYS	1	0.825	0.902	29.596	-0.035	-0.035	0.000	0.000	0.000
215	B	492	PHE	0	-0.019	-0.036	27.652	0.002	0.002	0.000	0.000	0.000
216	B	493	TYR	0	0.066	0.053	27.600	-0.006	-0.006	0.000	0.000	0.000
217	B	494	PHE	0	0.037	0.003	24.207	-0.006	-0.006	0.000	0.000	0.000
218	B	495	TRP	0	-0.009	-0.007	27.012	-0.002	-0.002	0.000	0.000	0.000
219	B	496	PRO	0	0.043	0.047	22.907	-0.003	-0.003	0.000	0.000	0.000
220	B	497	GLU	-1	-0.732	-0.862	25.523	0.090	0.090	0.000	0.000	0.000
221	B	498	ALA	0	0.036	0.009	26.272	0.004	0.004	0.000	0.000	0.000
222	B	499	ARG	1	0.695	0.852	27.996	-0.075	-0.075	0.000	0.000	0.000
223	B	500	ASN	0	0.057	0.041	21.551	-0.014	-0.014	0.000	0.000	0.000

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