FMO DATABASE

FMODB ID: 4926N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2879582.239315
FMO2-HF: Nuclear repulsion	2788493.141356
FMO2-HF: Total energy	-91089.097959
FMO2-MP2: Total energy	-91348.623533

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.
-0.658	1.256	-0.028	-0.862	-1.023	-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 : -0.006 / q_NPA : -0.021

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	0.035	0.018	3.820	-0.340	1.535	-0.027	-0.862	-0.986	-0.001
4	B	211	ILE	0	0.005	-0.012	5.649	0.039	0.039	0.000	0.000	0.000	0.000
5	B	212	PHE	0	-0.039	-0.011	8.685	0.100	0.100	0.000	0.000	0.000	0.000
6	B	213	HIS	0	-0.007	0.002	8.845	0.002	0.002	0.000	0.000	0.000	0.000
7	B	214	GLU	-1	-0.927	-0.971	13.443	-0.076	-0.076	0.000	0.000	0.000	0.000
8	B	215	GLU	-1	-0.905	-0.976	14.800	-0.084	-0.084	0.000	0.000	0.000	0.000
9	B	216	ASP	-1	-0.935	-0.962	11.525	-0.051	-0.051	0.000	0.000	0.000	0.000
10	B	217	MET	0	-0.076	-0.020	14.814	0.006	0.006	0.000	0.000	0.000	0.000
11	B	218	ASN	0	-0.054	-0.022	18.140	0.027	0.027	0.000	0.000	0.000	0.000
12	B	219	PHE	0	-0.008	-0.018	20.622	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	220	VAL	0	-0.052	-0.016	24.132	0.010	0.010	0.000	0.000	0.000	0.000
14	B	221	ASP	-1	-0.816	-0.887	27.515	0.001	0.001	0.000	0.000	0.000	0.000
15	B	222	ALA	0	0.066	0.013	30.823	0.000	0.000	0.000	0.000	0.000	0.000
16	B	223	PRO	0	-0.010	-0.010	33.700	0.000	0.000	0.000	0.000	0.000	0.000
17	B	224	THR	0	-0.023	-0.043	30.469	0.002	0.002	0.000	0.000	0.000	0.000
18	B	225	ILE	0	0.018	0.021	30.488	0.000	0.000	0.000	0.000	0.000	0.000
19	B	226	SER	0	-0.072	-0.036	33.779	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	227	ARG	1	0.894	0.949	32.747	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	228	VAL	0	-0.043	-0.021	31.921	0.001	0.001	0.000	0.000	0.000	0.000
22	B	229	PHE	0	-0.037	-0.020	35.189	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	230	ASP	-1	-0.770	-0.898	36.519	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	231	GLU	-1	-0.887	-0.949	38.457	-0.018	-0.018	0.000	0.000	0.000	0.000
25	B	232	LYS	1	0.853	0.914	40.074	0.013	0.013	0.000	0.000	0.000	0.000
26	B	233	THR	0	0.035	0.019	36.346	0.000	0.000	0.000	0.000	0.000	0.000
27	B	234	MET	0	-0.034	0.002	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	235	TYR	0	-0.075	-0.086	33.267	0.000	0.000	0.000	0.000	0.000	0.000
29	B	236	ARG	1	0.941	0.976	34.591	0.028	0.028	0.000	0.000	0.000	0.000
30	B	237	ASN	0	0.001	-0.011	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	238	PHE	0	0.004	-0.040	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	239	SER	0	-0.009	0.018	33.820	0.001	0.001	0.000	0.000	0.000	0.000
33	B	240	SER	0	0.002	-0.013	33.003	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	241	PRO	0	0.025	0.025	30.893	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	242	ARG	1	0.866	0.974	27.918	0.053	0.053	0.000	0.000	0.000	0.000
36	B	243	GLY	0	0.046	0.002	30.355	0.005	0.005	0.000	0.000	0.000	0.000
37	B	244	MET	0	-0.081	-0.016	29.998	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	245	CYS	0	0.004	0.000	23.704	0.000	0.000	0.000	0.000	0.000	0.000
39	B	246	LEU	0	-0.021	0.018	26.767	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	247	ILE	0	0.050	0.010	20.800	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	248	ILE	0	-0.032	-0.032	24.381	0.000	0.000	0.000	0.000	0.000	0.000
42	B	249	ASN	0	0.050	0.034	19.444	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	250	ASN	0	0.041	0.038	22.786	0.009	0.009	0.000	0.000	0.000	0.000
44	B	251	GLU	-1	-0.870	-0.944	18.748	-0.344	-0.344	0.000	0.000	0.000	0.000
45	B	252	HIS	0	0.010	-0.014	22.026	0.001	0.001	0.000	0.000	0.000	0.000
46	B	253	PHE	0	-0.053	-0.024	23.717	0.002	0.002	0.000	0.000	0.000	0.000
47	B	254	GLU	-1	-0.973	-0.973	27.732	-0.098	-0.098	0.000	0.000	0.000	0.000
48	B	255	GLN	0	-0.059	-0.033	30.863	0.004	0.004	0.000	0.000	0.000	0.000
49	B	256	MET	0	-0.047	-0.009	25.993	0.002	0.002	0.000	0.000	0.000	0.000
50	B	257	PRO	0	0.006	-0.006	22.557	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	258	THR	0	0.027	0.014	20.353	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	259	ARG	1	0.786	0.905	18.540	0.260	0.260	0.000	0.000	0.000	0.000
53	B	260	ASN	0	0.059	0.007	15.229	-0.017	-0.017	0.000	0.000	0.000	0.000
54	B	261	GLY	0	-0.047	-0.044	12.898	-0.023	-0.023	0.000	0.000	0.000	0.000
55	B	262	THR	0	0.076	0.058	13.524	-0.047	-0.047	0.000	0.000	0.000	0.000
56	B	263	LYS	1	0.885	0.958	14.125	0.492	0.492	0.000	0.000	0.000	0.000
57	B	264	ALA	0	0.035	0.018	11.122	0.017	0.017	0.000	0.000	0.000	0.000
58	B	265	ASP	-1	-0.820	-0.920	12.445	-0.600	-0.600	0.000	0.000	0.000	0.000
59	B	266	LYS	1	0.908	0.949	14.227	0.282	0.282	0.000	0.000	0.000	0.000
60	B	267	ASP	-1	-0.884	-0.907	14.860	-0.336	-0.336	0.000	0.000	0.000	0.000
61	B	268	ASN	0	0.038	0.030	10.213	0.084	0.084	0.000	0.000	0.000	0.000
62	B	269	LEU	0	0.008	-0.002	14.412	0.056	0.056	0.000	0.000	0.000	0.000
63	B	270	THR	0	-0.063	-0.072	17.412	0.050	0.050	0.000	0.000	0.000	0.000
64	B	271	ASN	0	0.002	-0.004	14.522	0.063	0.063	0.000	0.000	0.000	0.000
65	B	272	LEU	0	0.032	0.035	16.201	0.036	0.036	0.000	0.000	0.000	0.000
66	B	273	PHE	0	0.005	-0.032	18.259	0.031	0.031	0.000	0.000	0.000	0.000
67	B	274	ARG	1	0.938	0.971	21.312	0.181	0.181	0.000	0.000	0.000	0.000
68	B	275	CYS	0	0.026	0.049	19.411	0.019	0.019	0.000	0.000	0.000	0.000
69	B	276	MET	0	-0.074	-0.034	20.058	0.024	0.024	0.000	0.000	0.000	0.000
70	B	277	GLY	0	0.012	0.015	23.572	0.011	0.011	0.000	0.000	0.000	0.000
71	B	278	TYR	0	-0.055	-0.064	25.267	0.008	0.008	0.000	0.000	0.000	0.000
72	B	279	THR	0	-0.012	-0.007	26.136	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	280	VAL	0	-0.017	-0.004	22.857	0.003	0.003	0.000	0.000	0.000	0.000
74	B	281	ILE	0	-0.036	-0.017	26.024	0.003	0.003	0.000	0.000	0.000	0.000
75	B	282	CYS	0	-0.013	0.009	23.601	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	283	LYS	1	0.915	0.941	25.897	0.133	0.133	0.000	0.000	0.000	0.000
77	B	284	ASP	-1	-0.829	-0.922	23.136	-0.220	-0.220	0.000	0.000	0.000	0.000
78	B	285	ASN	0	0.001	-0.011	24.932	0.008	0.008	0.000	0.000	0.000	0.000
79	B	286	LEU	0	-0.028	-0.002	27.296	0.012	0.012	0.000	0.000	0.000	0.000
80	B	287	THR	0	0.026	0.007	30.070	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	288	GLY	0	0.064	0.010	32.337	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	289	ARG	1	0.953	0.960	33.797	0.067	0.067	0.000	0.000	0.000	0.000
83	B	290	GLY	0	0.046	0.024	33.786	0.003	0.003	0.000	0.000	0.000	0.000
84	B	291	MET	0	0.028	0.037	27.360	0.001	0.001	0.000	0.000	0.000	0.000
85	B	292	LEU	0	0.031	0.027	32.230	0.002	0.002	0.000	0.000	0.000	0.000
86	B	293	LEU	0	-0.019	-0.012	35.282	0.004	0.004	0.000	0.000	0.000	0.000
87	B	294	THR	0	0.035	0.010	30.807	0.001	0.001	0.000	0.000	0.000	0.000
88	B	295	ILE	0	0.007	-0.004	30.206	0.001	0.001	0.000	0.000	0.000	0.000
89	B	296	ARG	1	0.921	0.962	33.452	0.065	0.065	0.000	0.000	0.000	0.000
90	B	297	ASP	-1	-0.922	-0.969	36.201	-0.071	-0.071	0.000	0.000	0.000	0.000
91	B	298	PHE	0	-0.041	-0.024	30.325	0.002	0.002	0.000	0.000	0.000	0.000
92	B	299	ALA	0	0.022	0.010	34.509	0.003	0.003	0.000	0.000	0.000	0.000
93	B	300	LYS	1	0.920	0.939	36.741	0.064	0.064	0.000	0.000	0.000	0.000
94	B	301	HIS	0	0.024	-0.007	33.647	0.001	0.001	0.000	0.000	0.000	0.000
95	B	302	GLU	-1	-0.883	-0.919	37.873	-0.047	-0.047	0.000	0.000	0.000	0.000
96	B	303	SER	0	-0.074	-0.035	36.204	0.002	0.002	0.000	0.000	0.000	0.000
97	B	304	HIS	0	-0.080	-0.061	33.623	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	305	GLY	0	0.043	0.024	34.283	0.004	0.004	0.000	0.000	0.000	0.000
99	B	306	ASP	-1	-0.835	-0.909	33.951	-0.042	-0.042	0.000	0.000	0.000	0.000
100	B	307	SER	0	-0.013	0.006	30.588	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	308	ALA	0	-0.014	0.001	30.538	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	309	ILE	0	-0.025	-0.006	23.982	0.002	0.002	0.000	0.000	0.000	0.000
103	B	310	LEU	0	-0.006	0.007	26.917	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	311	VAL	0	0.019	0.013	20.523	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	312	ILE	0	-0.031	-0.003	23.548	0.001	0.001	0.000	0.000	0.000	0.000
106	B	313	LEU	0	-0.003	-0.005	17.960	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	314	SER	0	0.006	0.004	21.251	0.000	0.000	0.000	0.000	0.000	0.000
108	B	315	HIS	0	0.064	0.033	22.376	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	316	GLY	0	-0.027	-0.027	24.294	0.010	0.010	0.000	0.000	0.000	0.000
110	B	317	GLU	-1	-0.873	-0.943	25.290	-0.106	-0.106	0.000	0.000	0.000	0.000
111	B	318	GLU	-1	-0.825	-0.915	26.796	-0.095	-0.095	0.000	0.000	0.000	0.000
112	B	319	ASN	0	-0.067	-0.021	28.418	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	320	VAL	0	-0.030	-0.030	29.806	0.004	0.004	0.000	0.000	0.000	0.000
114	B	321	ILE	0	-0.041	-0.027	26.576	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	322	ILE	0	-0.028	0.000	27.655	0.009	0.009	0.000	0.000	0.000	0.000
116	B	323	GLY	0	0.026	0.016	27.854	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	324	VAL	0	0.023	0.013	28.330	0.001	0.001	0.000	0.000	0.000	0.000
118	B	325	ASP	-1	-0.801	-0.923	29.598	-0.100	-0.100	0.000	0.000	0.000	0.000
119	B	326	ASP	-1	-0.773	-0.905	29.957	-0.116	-0.116	0.000	0.000	0.000	0.000
120	B	327	ILE	0	-0.062	-0.018	31.972	0.007	0.007	0.000	0.000	0.000	0.000
121	B	328	PRO	0	-0.040	-0.020	32.133	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	329	ILE	0	-0.008	0.015	31.655	0.007	0.007	0.000	0.000	0.000	0.000
123	B	330	SER	0	0.052	0.032	32.239	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	331	THR	0	0.038	0.011	29.209	0.002	0.002	0.000	0.000	0.000	0.000
125	B	332	HIS	0	0.029	-0.006	31.866	0.000	0.000	0.000	0.000	0.000	0.000
126	B	333	GLU	-1	-0.914	-0.947	34.976	-0.069	-0.069	0.000	0.000	0.000	0.000
127	B	334	ILE	0	-0.009	-0.014	29.510	0.001	0.001	0.000	0.000	0.000	0.000
128	B	335	TYR	0	-0.028	-0.015	28.166	0.002	0.002	0.000	0.000	0.000	0.000
129	B	336	ASP	-1	-0.853	-0.922	34.057	-0.056	-0.056	0.000	0.000	0.000	0.000
130	B	337	LEU	0	-0.109	-0.040	35.228	0.004	0.004	0.000	0.000	0.000	0.000
131	B	338	LEU	0	0.004	0.002	31.213	0.001	0.001	0.000	0.000	0.000	0.000
132	B	339	ASN	0	0.043	0.033	35.863	0.004	0.004	0.000	0.000	0.000	0.000
133	B	340	ALA	0	-0.028	-0.033	38.676	0.000	0.000	0.000	0.000	0.000	0.000
134	B	341	ALA	0	-0.082	-0.041	41.286	0.002	0.002	0.000	0.000	0.000	0.000
135	B	342	ASN	0	-0.009	-0.004	39.982	0.004	0.004	0.000	0.000	0.000	0.000
136	B	343	ALA	0	0.028	0.021	37.884	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	344	PRO	0	0.031	0.005	39.792	0.001	0.001	0.000	0.000	0.000	0.000
138	B	345	ARG	1	0.773	0.924	39.697	0.055	0.055	0.000	0.000	0.000	0.000
139	B	346	LEU	0	0.026	0.007	34.324	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	347	ALA	0	0.009	0.013	37.907	0.001	0.001	0.000	0.000	0.000	0.000
141	B	348	ASN	0	-0.095	-0.054	39.934	0.002	0.002	0.000	0.000	0.000	0.000
142	B	349	LYS	1	0.848	0.957	35.587	0.053	0.053	0.000	0.000	0.000	0.000
143	B	350	PRO	0	0.004	0.020	31.611	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	351	LYS	1	0.830	0.910	30.983	0.056	0.056	0.000	0.000	0.000	0.000
145	B	352	ILE	0	0.009	0.016	24.875	0.004	0.004	0.000	0.000	0.000	0.000
146	B	353	VAL	0	-0.004	-0.020	26.415	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	354	PHE	0	0.011	0.009	20.512	0.003	0.003	0.000	0.000	0.000	0.000
148	B	355	VAL	0	-0.012	-0.015	22.785	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	356	GLN	0	0.030	0.015	14.834	0.040	0.040	0.000	0.000	0.000	0.000
150	B	357	ALA	0	0.001	-0.001	19.934	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	358	SER	0	-0.018	-0.016	19.251	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	359	ARG	1	0.921	0.974	21.183	0.122	0.122	0.000	0.000	0.000	0.000
153	B	407	ARG	1	0.999	1.001	46.353	0.024	0.024	0.000	0.000	0.000	0.000
154	B	408	LYS	1	0.961	0.960	48.054	0.026	0.026	0.000	0.000	0.000	0.000
155	B	409	LYS	1	0.832	0.912	39.352	0.038	0.038	0.000	0.000	0.000	0.000
156	B	410	PRO	0	0.032	0.020	41.913	0.000	0.000	0.000	0.000	0.000	0.000
157	B	411	SER	0	0.040	0.017	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	412	GLN	0	0.014	-0.005	37.743	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	413	ALA	0	-0.012	-0.002	37.076	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	414	ASP	-1	-0.762	-0.833	35.280	-0.044	-0.044	0.000	0.000	0.000	0.000
161	B	415	ILE	0	-0.005	0.009	31.486	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	416	LEU	0	0.006	0.003	25.780	0.005	0.005	0.000	0.000	0.000	0.000
163	B	417	ILE	0	-0.006	0.005	26.188	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	418	ALA	0	-0.017	-0.008	21.725	0.007	0.007	0.000	0.000	0.000	0.000
165	B	419	TYR	0	0.022	0.000	22.849	-0.018	-0.018	0.000	0.000	0.000	0.000
166	B	420	ALA	0	0.015	0.016	18.069	0.008	0.008	0.000	0.000	0.000	0.000
167	B	421	THR	0	0.014	0.004	20.219	-0.012	-0.012	0.000	0.000	0.000	0.000
168	B	422	THR	0	-0.027	-0.002	17.210	-0.021	-0.021	0.000	0.000	0.000	0.000
169	B	434	GLY	0	0.035	0.021	8.522	-0.008	-0.008	0.000	0.000	0.000	0.000
170	B	435	SER	0	-0.086	-0.047	9.973	0.051	0.051	0.000	0.000	0.000	0.000
171	B	436	TRP	0	0.075	0.026	8.125	-0.092	-0.092	0.000	0.000	0.000	0.000
172	B	437	PHE	0	0.026	0.012	10.104	0.050	0.050	0.000	0.000	0.000	0.000
173	B	438	ILE	0	0.007	0.013	12.356	0.033	0.033	0.000	0.000	0.000	0.000
174	B	439	GLN	0	0.008	0.014	4.714	-0.274	-0.235	-0.001	0.000	-0.037	0.000
175	B	440	ALA	0	0.035	0.017	10.137	0.089	0.089	0.000	0.000	0.000	0.000
176	B	441	VAL	0	-0.031	-0.021	11.973	0.062	0.062	0.000	0.000	0.000	0.000
177	B	442	CYS	0	-0.024	-0.008	12.003	0.032	0.032	0.000	0.000	0.000	0.000
178	B	443	GLU	-1	-0.909	-0.915	7.729	-0.097	-0.097	0.000	0.000	0.000	0.000
179	B	444	VAL	0	-0.022	-0.021	12.257	0.049	0.049	0.000	0.000	0.000	0.000
180	B	445	PHE	0	-0.024	-0.027	15.482	0.022	0.022	0.000	0.000	0.000	0.000
181	B	446	SER	0	0.007	-0.026	14.353	0.009	0.009	0.000	0.000	0.000	0.000
182	B	447	THR	0	-0.020	-0.003	14.868	0.025	0.025	0.000	0.000	0.000	0.000
183	B	448	HIS	0	0.015	-0.007	17.417	0.003	0.003	0.000	0.000	0.000	0.000
184	B	449	ALA	0	-0.012	0.001	20.036	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	450	LYS	1	0.845	0.921	21.837	-0.032	-0.032	0.000	0.000	0.000	0.000
186	B	451	ASP	-1	-0.936	-0.982	23.610	0.022	0.022	0.000	0.000	0.000	0.000
187	B	452	MET	0	0.013	0.027	20.752	0.000	0.000	0.000	0.000	0.000	0.000
188	B	453	ASP	-1	-0.877	-0.957	25.008	-0.036	-0.036	0.000	0.000	0.000	0.000
189	B	454	VAL	0	0.025	-0.022	23.679	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	455	VAL	0	-0.004	0.000	23.853	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	456	GLU	-1	-0.871	-0.903	24.364	-0.010	-0.010	0.000	0.000	0.000	0.000
192	B	457	LEU	0	-0.009	0.008	20.084	0.000	0.000	0.000	0.000	0.000	0.000
193	B	458	LEU	0	0.016	-0.016	19.631	-0.008	-0.008	0.000	0.000	0.000	0.000
194	B	459	THR	0	-0.038	-0.035	20.394	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	460	GLU	-1	-0.906	-0.960	17.701	0.034	0.034	0.000	0.000	0.000	0.000
196	B	461	VAL	0	-0.056	-0.006	15.626	0.001	0.001	0.000	0.000	0.000	0.000
197	B	462	ASN	0	0.040	-0.004	15.951	-0.026	-0.026	0.000	0.000	0.000	0.000
198	B	463	LYS	1	0.940	0.976	17.376	-0.053	-0.053	0.000	0.000	0.000	0.000
199	B	464	LYS	1	0.925	0.952	11.840	-0.090	-0.090	0.000	0.000	0.000	0.000
200	B	465	VAL	0	-0.037	-0.016	12.743	-0.005	-0.005	0.000	0.000	0.000	0.000
201	B	466	ALA	0	-0.032	0.000	13.800	0.000	0.000	0.000	0.000	0.000	0.000
202	B	467	CYS	0	-0.086	-0.043	15.405	0.014	0.014	0.000	0.000	0.000	0.000
203	B	468	GLY	0	0.002	0.022	10.094	0.015	0.015	0.000	0.000	0.000	0.000
204	B	481	MET	0	-0.046	-0.030	19.685	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	482	PRO	0	-0.018	0.000	17.635	0.003	0.003	0.000	0.000	0.000	0.000
206	B	483	GLU	-1	-0.910	-0.943	20.557	-0.069	-0.069	0.000	0.000	0.000	0.000
207	B	484	MET	0	-0.040	-0.014	23.596	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	485	THR	0	0.007	0.011	25.678	0.011	0.011	0.000	0.000	0.000	0.000
209	B	486	SER	0	0.002	-0.010	29.278	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	487	ARG	1	0.899	0.952	31.080	0.065	0.065	0.000	0.000	0.000	0.000
211	B	488	LEU	0	-0.023	0.000	29.957	0.002	0.002	0.000	0.000	0.000	0.000
212	B	489	LEU	0	-0.053	-0.042	34.305	0.003	0.003	0.000	0.000	0.000	0.000
213	B	490	LYS	1	0.809	0.931	35.508	0.029	0.029	0.000	0.000	0.000	0.000
214	B	491	LYS	1	0.939	0.981	30.526	0.009	0.009	0.000	0.000	0.000	0.000
215	B	492	PHE	0	0.002	-0.015	26.864	0.002	0.002	0.000	0.000	0.000	0.000
216	B	493	TYR	0	0.082	0.065	27.169	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	494	PHE	0	0.038	0.005	23.745	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	495	TRP	0	0.002	-0.009	26.662	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	496	PRO	0	0.034	0.033	22.873	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	497	GLU	-1	-0.844	-0.939	25.632	-0.022	-0.022	0.000	0.000	0.000	0.000
221	B	498	ALA	0	-0.001	0.004	25.999	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	499	ARG	1	0.801	0.910	27.257	0.045	0.045	0.000	0.000	0.000	0.000
223	B	500	ASN	0	0.071	0.049	20.975	-0.020	-0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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