FMO DATABASE

FMODB ID: 527YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2879006.898921
FMO2-HF: Nuclear repulsion	2787916.290719
FMO2-HF: Total energy	-91090.608202
FMO2-MP2: Total energy	-91350.073605

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.
0.27	2.131	-0.029	-0.86	-0.973	-0.001

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 : -0.025 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	210	TYR	0	0.017	0.011	3.820	-0.169	1.692	-0.029	-0.860	-0.973	-0.001
4	B	211	ILE	0	0.000	-0.010	5.657	-0.113	-0.113	0.000	0.000	0.000	0.000
5	B	212	PHE	0	-0.045	-0.015	8.677	0.135	0.135	0.000	0.000	0.000	0.000
6	B	213	HIS	0	-0.017	-0.008	8.525	-0.105	-0.105	0.000	0.000	0.000	0.000
7	B	214	GLU	-1	-0.923	-0.975	13.431	0.224	0.224	0.000	0.000	0.000	0.000
8	B	215	GLU	-1	-0.895	-0.968	14.797	0.453	0.453	0.000	0.000	0.000	0.000
9	B	216	ASP	-1	-0.913	-0.952	11.676	0.628	0.628	0.000	0.000	0.000	0.000
10	B	217	MET	0	-0.082	-0.017	14.814	-0.046	-0.046	0.000	0.000	0.000	0.000
11	B	218	ASN	0	-0.042	-0.013	18.116	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	219	PHE	0	-0.011	-0.012	20.569	-0.024	-0.024	0.000	0.000	0.000	0.000
13	B	220	VAL	0	-0.041	-0.012	24.096	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	221	ASP	-1	-0.820	-0.893	27.482	0.112	0.112	0.000	0.000	0.000	0.000
15	B	222	ALA	0	0.082	0.014	30.777	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	223	PRO	0	0.004	0.008	33.915	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	224	THR	0	-0.012	-0.031	30.111	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	225	ILE	0	0.014	0.022	30.625	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	226	SER	0	-0.073	-0.048	33.776	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	227	ARG	1	0.857	0.934	32.502	-0.088	-0.088	0.000	0.000	0.000	0.000
21	B	228	VAL	0	-0.046	-0.025	31.919	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	229	PHE	0	-0.020	-0.011	35.182	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	230	ASP	-1	-0.740	-0.894	36.546	0.029	0.029	0.000	0.000	0.000	0.000
24	B	231	GLU	-1	-0.812	-0.898	38.522	0.032	0.032	0.000	0.000	0.000	0.000
25	B	232	LYS	1	0.847	0.927	40.164	-0.025	-0.025	0.000	0.000	0.000	0.000
26	B	233	THR	0	0.050	0.029	36.146	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	234	MET	0	-0.045	0.001	33.877	0.000	0.000	0.000	0.000	0.000	0.000
28	B	235	TYR	0	-0.077	-0.065	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	236	ARG	1	0.844	0.923	34.681	-0.032	-0.032	0.000	0.000	0.000	0.000
30	B	237	ASN	0	-0.001	-0.018	29.074	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	238	PHE	0	0.008	-0.003	32.257	0.006	0.006	0.000	0.000	0.000	0.000
32	B	239	SER	0	-0.019	-0.012	34.293	0.002	0.002	0.000	0.000	0.000	0.000
33	B	240	SER	0	-0.028	-0.022	33.032	0.004	0.004	0.000	0.000	0.000	0.000
34	B	241	PRO	0	0.014	0.028	30.889	0.007	0.007	0.000	0.000	0.000	0.000
35	B	242	ARG	1	0.874	0.910	28.083	-0.085	-0.085	0.000	0.000	0.000	0.000
36	B	243	GLY	0	0.050	0.003	30.351	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	244	MET	0	-0.081	-0.011	29.979	0.004	0.004	0.000	0.000	0.000	0.000
38	B	245	CYS	0	0.012	0.000	24.573	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	246	LEU	0	-0.029	0.018	26.766	0.004	0.004	0.000	0.000	0.000	0.000
40	B	247	ILE	0	0.033	0.000	20.823	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	248	ILE	0	-0.018	-0.027	24.438	0.005	0.005	0.000	0.000	0.000	0.000
42	B	249	ASN	0	0.017	0.011	20.194	-0.033	-0.033	0.000	0.000	0.000	0.000
43	B	250	ASN	0	0.024	0.017	22.932	0.020	0.020	0.000	0.000	0.000	0.000
44	B	251	GLU	-1	-0.773	-0.877	18.636	-0.227	-0.227	0.000	0.000	0.000	0.000
45	B	252	HIS	0	-0.006	-0.021	22.036	-0.027	-0.027	0.000	0.000	0.000	0.000
46	B	253	PHE	0	-0.035	-0.021	23.519	0.011	0.011	0.000	0.000	0.000	0.000
47	B	254	GLU	-1	-0.949	-0.954	27.997	-0.089	-0.089	0.000	0.000	0.000	0.000
48	B	255	GLN	0	-0.078	-0.048	31.027	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	256	MET	0	-0.040	-0.003	25.884	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	257	PRO	0	0.007	0.000	22.902	0.001	0.001	0.000	0.000	0.000	0.000
51	B	258	THR	0	0.010	0.011	20.352	0.002	0.002	0.000	0.000	0.000	0.000
52	B	259	ARG	1	0.802	0.903	18.648	0.203	0.203	0.000	0.000	0.000	0.000
53	B	260	ASN	0	0.041	-0.009	15.548	0.036	0.036	0.000	0.000	0.000	0.000
54	B	261	GLY	0	-0.001	0.007	13.139	-0.037	-0.037	0.000	0.000	0.000	0.000
55	B	262	THR	0	0.046	0.031	13.722	0.001	0.001	0.000	0.000	0.000	0.000
56	B	263	LYS	1	0.810	0.884	15.274	0.249	0.249	0.000	0.000	0.000	0.000
57	B	264	ALA	0	0.051	0.027	11.217	0.051	0.051	0.000	0.000	0.000	0.000
58	B	265	ASP	-1	-0.795	-0.881	12.368	-0.359	-0.359	0.000	0.000	0.000	0.000
59	B	266	LYS	1	0.875	0.925	14.322	0.078	0.078	0.000	0.000	0.000	0.000
60	B	267	ASP	-1	-0.892	-0.929	14.922	0.067	0.067	0.000	0.000	0.000	0.000
61	B	268	ASN	0	0.043	0.032	10.254	0.150	0.150	0.000	0.000	0.000	0.000
62	B	269	LEU	0	0.015	0.000	14.413	0.030	0.030	0.000	0.000	0.000	0.000
63	B	270	THR	0	-0.065	-0.052	17.390	0.014	0.014	0.000	0.000	0.000	0.000
64	B	271	ASN	0	0.001	-0.008	14.858	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	272	LEU	0	0.029	0.038	15.996	0.008	0.008	0.000	0.000	0.000	0.000
66	B	273	PHE	0	0.014	-0.029	18.264	0.004	0.004	0.000	0.000	0.000	0.000
67	B	274	ARG	1	0.915	0.965	21.317	-0.094	-0.094	0.000	0.000	0.000	0.000
68	B	275	CYS	0	-0.034	0.007	19.420	0.005	0.005	0.000	0.000	0.000	0.000
69	B	276	MET	0	-0.059	-0.032	20.999	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	277	GLY	0	-0.005	0.005	23.618	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	278	TYR	0	-0.049	-0.045	25.425	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	279	THR	0	-0.003	-0.002	26.134	0.009	0.009	0.000	0.000	0.000	0.000
73	B	280	VAL	0	-0.032	-0.011	22.802	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	281	ILE	0	-0.037	-0.018	26.022	0.004	0.004	0.000	0.000	0.000	0.000
75	B	282	CYS	0	0.010	0.014	23.351	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	283	LYS	1	0.926	0.942	25.979	0.015	0.015	0.000	0.000	0.000	0.000
77	B	284	ASP	-1	-0.799	-0.889	23.079	-0.058	-0.058	0.000	0.000	0.000	0.000
78	B	285	ASN	0	-0.006	-0.005	24.816	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	286	LEU	0	-0.009	0.013	27.485	0.010	0.010	0.000	0.000	0.000	0.000
80	B	287	THR	0	0.017	0.008	30.258	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	288	GLY	0	0.070	0.016	32.512	0.001	0.001	0.000	0.000	0.000	0.000
82	B	289	ARG	1	0.945	0.955	33.981	0.042	0.042	0.000	0.000	0.000	0.000
83	B	290	GLY	0	0.040	0.022	33.945	0.005	0.005	0.000	0.000	0.000	0.000
84	B	291	MET	0	0.028	0.028	28.355	0.005	0.005	0.000	0.000	0.000	0.000
85	B	292	LEU	0	0.041	0.033	32.363	0.007	0.007	0.000	0.000	0.000	0.000
86	B	293	LEU	0	-0.018	-0.011	35.401	0.005	0.005	0.000	0.000	0.000	0.000
87	B	294	THR	0	0.012	0.009	30.832	0.006	0.006	0.000	0.000	0.000	0.000
88	B	295	ILE	0	0.006	-0.005	30.367	0.006	0.006	0.000	0.000	0.000	0.000
89	B	296	ARG	1	0.929	0.967	33.524	0.026	0.026	0.000	0.000	0.000	0.000
90	B	297	ASP	-1	-0.814	-0.902	36.619	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	298	PHE	0	-0.020	-0.008	30.139	0.005	0.005	0.000	0.000	0.000	0.000
92	B	299	ALA	0	0.009	0.006	34.542	0.005	0.005	0.000	0.000	0.000	0.000
93	B	300	LYS	1	0.774	0.867	36.759	0.007	0.007	0.000	0.000	0.000	0.000
94	B	301	HIS	0	0.019	-0.004	33.960	0.000	0.000	0.000	0.000	0.000	0.000
95	B	302	GLU	-1	-0.811	-0.854	37.872	0.012	0.012	0.000	0.000	0.000	0.000
96	B	303	SER	0	-0.081	-0.038	36.380	0.003	0.003	0.000	0.000	0.000	0.000
97	B	304	HIS	0	-0.059	-0.056	33.414	0.007	0.007	0.000	0.000	0.000	0.000
98	B	305	GLY	0	0.045	0.025	34.228	0.001	0.001	0.000	0.000	0.000	0.000
99	B	306	ASP	-1	-0.836	-0.884	33.955	0.035	0.035	0.000	0.000	0.000	0.000
100	B	307	SER	0	0.004	0.004	30.563	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	308	ALA	0	-0.014	0.001	30.478	0.003	0.003	0.000	0.000	0.000	0.000
102	B	309	ILE	0	-0.034	-0.011	23.932	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	310	LEU	0	-0.010	0.003	26.934	0.003	0.003	0.000	0.000	0.000	0.000
104	B	311	VAL	0	0.012	0.009	20.509	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	312	ILE	0	-0.019	-0.001	23.641	0.005	0.005	0.000	0.000	0.000	0.000
106	B	313	LEU	0	-0.003	0.003	17.934	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	314	SER	0	0.013	0.005	21.392	0.006	0.006	0.000	0.000	0.000	0.000
108	B	315	HIS	0	0.050	0.028	22.162	-0.020	-0.020	0.000	0.000	0.000	0.000
109	B	316	GLY	0	-0.025	-0.019	24.512	0.019	0.019	0.000	0.000	0.000	0.000
110	B	317	GLU	-1	-0.835	-0.917	25.492	-0.153	-0.153	0.000	0.000	0.000	0.000
111	B	318	GLU	-1	-0.827	-0.925	26.907	-0.128	-0.128	0.000	0.000	0.000	0.000
112	B	319	ASN	0	-0.071	-0.016	28.559	0.009	0.009	0.000	0.000	0.000	0.000
113	B	320	VAL	0	-0.018	-0.019	29.951	0.008	0.008	0.000	0.000	0.000	0.000
114	B	321	ILE	0	-0.029	-0.020	26.411	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	322	ILE	0	-0.020	0.000	27.985	0.011	0.011	0.000	0.000	0.000	0.000
116	B	323	GLY	0	0.038	0.020	28.056	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	324	VAL	0	0.012	-0.002	28.077	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	325	ASP	-1	-0.780	-0.903	29.825	-0.079	-0.079	0.000	0.000	0.000	0.000
119	B	326	ASP	-1	-0.791	-0.915	29.915	-0.128	-0.128	0.000	0.000	0.000	0.000
120	B	327	ILE	0	-0.055	-0.011	32.216	0.003	0.003	0.000	0.000	0.000	0.000
121	B	328	PRO	0	-0.029	-0.013	32.334	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	329	ILE	0	-0.006	0.001	31.915	0.009	0.009	0.000	0.000	0.000	0.000
123	B	330	SER	0	0.046	0.035	32.396	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	331	THR	0	0.035	0.008	29.218	0.007	0.007	0.000	0.000	0.000	0.000
125	B	332	HIS	0	-0.006	-0.027	31.977	0.010	0.010	0.000	0.000	0.000	0.000
126	B	333	GLU	-1	-0.916	-0.953	35.067	-0.045	-0.045	0.000	0.000	0.000	0.000
127	B	334	ILE	0	0.002	-0.006	29.507	0.005	0.005	0.000	0.000	0.000	0.000
128	B	335	TYR	0	-0.009	-0.008	29.166	0.005	0.005	0.000	0.000	0.000	0.000
129	B	336	ASP	-1	-0.807	-0.899	34.109	-0.028	-0.028	0.000	0.000	0.000	0.000
130	B	337	LEU	0	-0.080	-0.019	35.226	0.005	0.005	0.000	0.000	0.000	0.000
131	B	338	LEU	0	0.000	-0.005	31.221	0.005	0.005	0.000	0.000	0.000	0.000
132	B	339	ASN	0	0.003	0.012	35.882	0.007	0.007	0.000	0.000	0.000	0.000
133	B	340	ALA	0	-0.017	-0.022	38.684	0.002	0.002	0.000	0.000	0.000	0.000
134	B	341	ALA	0	-0.059	-0.033	41.272	0.002	0.002	0.000	0.000	0.000	0.000
135	B	342	ASN	0	-0.065	-0.035	40.078	0.002	0.002	0.000	0.000	0.000	0.000
136	B	343	ALA	0	0.022	0.018	37.819	0.001	0.001	0.000	0.000	0.000	0.000
137	B	344	PRO	0	0.032	0.003	39.774	0.002	0.002	0.000	0.000	0.000	0.000
138	B	345	ARG	1	0.778	0.879	39.644	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	346	LEU	0	0.002	-0.011	34.338	0.003	0.003	0.000	0.000	0.000	0.000
140	B	347	ALA	0	0.013	0.016	37.854	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	348	ASN	0	-0.089	-0.036	39.843	0.002	0.002	0.000	0.000	0.000	0.000
142	B	349	LYS	1	0.876	0.967	35.488	-0.018	-0.018	0.000	0.000	0.000	0.000
143	B	350	PRO	0	-0.002	0.006	31.637	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	351	LYS	1	0.821	0.930	30.944	0.008	0.008	0.000	0.000	0.000	0.000
145	B	352	ILE	0	0.009	0.012	24.862	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	353	VAL	0	-0.014	-0.023	26.473	0.002	0.002	0.000	0.000	0.000	0.000
147	B	354	PHE	0	0.015	0.012	20.183	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	355	VAL	0	-0.003	-0.011	22.865	0.003	0.003	0.000	0.000	0.000	0.000
149	B	356	GLN	0	0.014	0.006	15.261	0.019	0.019	0.000	0.000	0.000	0.000
150	B	357	ALA	0	0.016	0.006	20.053	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	358	SER	0	-0.021	-0.013	19.470	-0.017	-0.017	0.000	0.000	0.000	0.000
152	B	359	ARG	1	0.902	0.953	21.397	0.159	0.159	0.000	0.000	0.000	0.000
153	B	407	ARG	1	0.992	0.995	46.428	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	408	LYS	1	0.960	0.963	48.001	0.006	0.006	0.000	0.000	0.000	0.000
155	B	409	LYS	1	0.819	0.890	39.460	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	410	PRO	0	0.036	0.017	41.896	0.000	0.000	0.000	0.000	0.000	0.000
157	B	411	SER	0	0.031	0.011	41.925	0.001	0.001	0.000	0.000	0.000	0.000
158	B	412	GLN	0	0.013	-0.004	37.872	0.000	0.000	0.000	0.000	0.000	0.000
159	B	413	ALA	0	-0.001	0.005	37.057	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	414	ASP	-1	-0.769	-0.841	35.194	0.002	0.002	0.000	0.000	0.000	0.000
161	B	415	ILE	0	0.002	0.006	31.583	0.003	0.003	0.000	0.000	0.000	0.000
162	B	416	LEU	0	-0.005	0.001	25.852	0.000	0.000	0.000	0.000	0.000	0.000
163	B	417	ILE	0	-0.008	0.004	26.224	0.002	0.002	0.000	0.000	0.000	0.000
164	B	418	ALA	0	-0.003	0.002	21.727	0.000	0.000	0.000	0.000	0.000	0.000
165	B	419	TYR	0	0.002	-0.011	22.884	-0.009	-0.009	0.000	0.000	0.000	0.000
166	B	420	ALA	0	0.003	0.011	18.148	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	421	THR	0	0.019	0.006	20.308	-0.007	-0.007	0.000	0.000	0.000	0.000
168	B	422	THR	0	-0.032	0.001	16.587	-0.039	-0.039	0.000	0.000	0.000	0.000
169	B	434	GLY	0	0.031	0.020	8.802	0.051	0.051	0.000	0.000	0.000	0.000
170	B	435	SER	0	-0.094	-0.077	10.163	-0.102	-0.102	0.000	0.000	0.000	0.000
171	B	436	TRP	0	0.055	0.020	7.887	-0.035	-0.035	0.000	0.000	0.000	0.000
172	B	437	PHE	0	0.037	0.013	10.190	0.090	0.090	0.000	0.000	0.000	0.000
173	B	438	ILE	0	0.003	0.014	12.608	0.052	0.052	0.000	0.000	0.000	0.000
174	B	439	GLN	0	0.011	0.011	4.953	-0.270	-0.270	0.000	0.000	0.000	0.000
175	B	440	ALA	0	0.027	0.013	10.098	0.119	0.119	0.000	0.000	0.000	0.000
176	B	441	VAL	0	-0.028	-0.020	11.877	0.075	0.075	0.000	0.000	0.000	0.000
177	B	442	CYS	0	-0.022	-0.011	11.898	0.041	0.041	0.000	0.000	0.000	0.000
178	B	443	GLU	-1	-0.835	-0.875	8.054	0.098	0.098	0.000	0.000	0.000	0.000
179	B	444	VAL	0	-0.029	-0.025	12.332	0.043	0.043	0.000	0.000	0.000	0.000
180	B	445	PHE	0	0.000	-0.020	15.551	0.012	0.012	0.000	0.000	0.000	0.000
181	B	446	SER	0	0.032	-0.003	14.518	0.013	0.013	0.000	0.000	0.000	0.000
182	B	447	THR	0	-0.023	-0.004	14.790	0.028	0.028	0.000	0.000	0.000	0.000
183	B	448	HIS	0	0.023	-0.012	17.390	-0.007	-0.007	0.000	0.000	0.000	0.000
184	B	449	ALA	0	-0.019	-0.001	20.070	-0.017	-0.017	0.000	0.000	0.000	0.000
185	B	450	LYS	1	0.769	0.887	21.347	-0.181	-0.181	0.000	0.000	0.000	0.000
186	B	451	ASP	-1	-0.856	-0.948	23.191	0.123	0.123	0.000	0.000	0.000	0.000
187	B	452	MET	0	-0.039	0.006	21.389	-0.011	-0.011	0.000	0.000	0.000	0.000
188	B	453	ASP	-1	-0.826	-0.919	25.046	0.019	0.019	0.000	0.000	0.000	0.000
189	B	454	VAL	0	0.021	-0.013	23.687	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	455	VAL	0	0.006	0.002	23.733	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	456	GLU	-1	-0.805	-0.878	24.406	0.030	0.030	0.000	0.000	0.000	0.000
192	B	457	LEU	0	-0.002	0.013	19.978	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	458	LEU	0	0.010	-0.017	19.560	-0.010	-0.010	0.000	0.000	0.000	0.000
194	B	459	THR	0	-0.033	-0.020	20.308	-0.021	-0.021	0.000	0.000	0.000	0.000
195	B	460	GLU	-1	-0.880	-0.955	17.641	0.027	0.027	0.000	0.000	0.000	0.000
196	B	461	VAL	0	-0.056	-0.007	15.321	-0.015	-0.015	0.000	0.000	0.000	0.000
197	B	462	ASN	0	-0.019	-0.038	15.877	-0.034	-0.034	0.000	0.000	0.000	0.000
198	B	463	LYS	1	0.928	0.976	17.218	-0.027	-0.027	0.000	0.000	0.000	0.000
199	B	464	LYS	1	0.853	0.906	10.815	-0.141	-0.141	0.000	0.000	0.000	0.000
200	B	465	VAL	0	-0.023	-0.020	12.714	-0.041	-0.041	0.000	0.000	0.000	0.000
201	B	466	ALA	0	-0.016	0.012	13.782	-0.037	-0.037	0.000	0.000	0.000	0.000
202	B	467	CYS	0	-0.084	-0.040	15.423	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	468	GLY	0	-0.043	-0.002	10.149	-0.105	-0.105	0.000	0.000	0.000	0.000
204	B	481	MET	0	-0.002	0.003	19.737	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	482	PRO	0	-0.054	-0.033	17.355	0.012	0.012	0.000	0.000	0.000	0.000
206	B	483	GLU	-1	-0.892	-0.926	20.599	-0.084	-0.084	0.000	0.000	0.000	0.000
207	B	484	MET	0	-0.022	-0.005	23.207	0.005	0.005	0.000	0.000	0.000	0.000
208	B	485	THR	0	0.011	0.018	25.662	0.006	0.006	0.000	0.000	0.000	0.000
209	B	486	SER	0	0.017	-0.008	29.270	0.004	0.004	0.000	0.000	0.000	0.000
210	B	487	ARG	1	0.877	0.930	31.035	0.033	0.033	0.000	0.000	0.000	0.000
211	B	488	LEU	0	-0.036	-0.004	29.838	0.004	0.004	0.000	0.000	0.000	0.000
212	B	489	LEU	0	-0.050	-0.042	34.223	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	490	LYS	1	0.772	0.898	35.402	-0.016	-0.016	0.000	0.000	0.000	0.000
214	B	491	LYS	1	0.849	0.911	29.796	-0.034	-0.034	0.000	0.000	0.000	0.000
215	B	492	PHE	0	-0.010	-0.019	27.082	0.002	0.002	0.000	0.000	0.000	0.000
216	B	493	TYR	0	0.065	0.055	27.298	-0.006	-0.006	0.000	0.000	0.000	0.000
217	B	494	PHE	0	0.046	0.007	23.842	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	495	TRP	0	-0.007	-0.016	26.750	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	496	PRO	0	0.049	0.045	22.840	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	497	GLU	-1	-0.767	-0.880	25.668	0.098	0.098	0.000	0.000	0.000	0.000
221	B	498	ALA	0	0.016	0.015	26.000	0.010	0.010	0.000	0.000	0.000	0.000
222	B	499	ARG	1	0.754	0.884	27.268	-0.087	-0.087	0.000	0.000	0.000	0.000
223	B	500	ASN	0	0.070	0.059	21.054	-0.010	-0.010	0.000	0.000	0.000	0.000

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