FMO DATABASE

FMODB ID: K9JY3

Calculation Name: 2Y4P-B-Xray372

Preferred Name: Death-associated protein kinase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y4P

Chain ID: B

ChEMBL ID: CHEMBL2558

UniProt ID: P53355

Base Structure: X-ray

Registration Date: 2023-09-19

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2098201.742891
FMO2-HF: Nuclear repulsion	2022712.516307
FMO2-HF: Total energy	-75489.226584
FMO2-MP2: Total energy	-75713.383435

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:57:SER)

Summations of interaction energy for fragment #1(B:57:SER)

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.
-33.164	-34.557	20.18	-11.318	-7.468	-0.058

Interaction energy analysis for fragmet #1(B:57:SER)

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 : -0.012

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	59	GLU	-1	-0.861	-0.927	3.153	-5.352	-1.295	0.085	-2.251	-1.890	0.007
4	B	60	ASP	-1	-0.800	-0.867	1.627	-27.585	-33.854	20.033	-8.831	-4.933	-0.063
5	B	61	ILE	0	0.000	0.007	3.130	-0.317	0.502	0.062	-0.236	-0.645	-0.002
6	B	62	GLU	-1	-0.800	-0.871	5.816	-0.145	-0.145	0.000	0.000	0.000	0.000
7	B	63	ARG	1	0.800	0.893	5.113	3.322	3.322	0.000	0.000	0.000	0.000
8	B	64	GLU	-1	-0.807	-0.909	7.914	-1.271	-1.271	0.000	0.000	0.000	0.000
9	B	65	VAL	0	-0.009	-0.019	9.606	0.299	0.299	0.000	0.000	0.000	0.000
10	B	66	SER	0	-0.033	-0.026	11.549	0.193	0.193	0.000	0.000	0.000	0.000
11	B	67	ILE	0	-0.018	-0.002	12.548	0.117	0.117	0.000	0.000	0.000	0.000
12	B	68	LEU	0	0.000	-0.011	12.881	0.115	0.115	0.000	0.000	0.000	0.000
13	B	69	LYS	1	0.865	0.934	15.491	0.553	0.553	0.000	0.000	0.000	0.000
14	B	70	GLH	0	-0.043	-0.002	17.422	0.067	0.067	0.000	0.000	0.000	0.000
15	B	71	ILE	0	-0.019	0.009	17.068	0.040	0.040	0.000	0.000	0.000	0.000
16	B	72	GLN	0	-0.015	-0.022	20.717	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	73	HIS	0	0.054	0.032	24.045	0.015	0.015	0.000	0.000	0.000	0.000
18	B	74	PRO	0	-0.025	-0.016	25.259	-0.011	-0.011	0.000	0.000	0.000	0.000
19	B	75	ASN	0	-0.040	-0.022	25.911	0.007	0.007	0.000	0.000	0.000	0.000
20	B	76	VAL	0	0.032	0.033	19.715	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	77	ILE	0	0.000	0.016	17.089	0.034	0.034	0.000	0.000	0.000	0.000
22	B	78	THR	0	0.007	0.004	20.137	0.008	0.008	0.000	0.000	0.000	0.000
23	B	79	LEU	0	-0.033	-0.009	14.599	0.012	0.012	0.000	0.000	0.000	0.000
24	B	98	GLY	0	-0.035	-0.021	27.545	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	99	GLY	0	0.016	0.010	25.279	0.013	0.013	0.000	0.000	0.000	0.000
26	B	100	GLU	-1	-0.832	-0.943	22.261	-0.261	-0.261	0.000	0.000	0.000	0.000
27	B	101	LEU	0	-0.025	-0.023	25.546	0.018	0.018	0.000	0.000	0.000	0.000
28	B	102	PHE	0	0.005	-0.015	26.254	0.012	0.012	0.000	0.000	0.000	0.000
29	B	103	ASP	-1	-0.851	-0.921	27.382	-0.151	-0.151	0.000	0.000	0.000	0.000
30	B	104	PHE	0	-0.073	-0.055	29.246	0.013	0.013	0.000	0.000	0.000	0.000
31	B	105	LEU	0	-0.005	-0.017	31.295	0.009	0.009	0.000	0.000	0.000	0.000
32	B	106	ALA	0	-0.011	0.019	32.125	0.009	0.009	0.000	0.000	0.000	0.000
33	B	107	GLU	-1	-0.983	-0.981	33.946	-0.092	-0.092	0.000	0.000	0.000	0.000
34	B	108	LYS	1	0.784	0.888	35.934	0.109	0.109	0.000	0.000	0.000	0.000
35	B	109	GLU	-1	-0.883	-0.924	37.947	-0.089	-0.089	0.000	0.000	0.000	0.000
36	B	110	SER	0	-0.029	-0.028	39.586	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	111	LEU	0	-0.023	-0.005	35.583	0.001	0.001	0.000	0.000	0.000	0.000
38	B	112	THR	0	-0.038	-0.016	39.690	0.006	0.006	0.000	0.000	0.000	0.000
39	B	113	GLH	0	-0.060	-0.093	39.452	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	114	GLU	-1	-0.867	-0.942	38.928	-0.104	-0.104	0.000	0.000	0.000	0.000
41	B	115	GLU	-1	-0.821	-0.894	38.336	-0.110	-0.110	0.000	0.000	0.000	0.000
42	B	116	ALA	0	0.020	0.011	35.183	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	117	THR	0	0.014	-0.002	34.233	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	118	GLU	-1	-0.925	-0.954	34.862	-0.137	-0.137	0.000	0.000	0.000	0.000
45	B	119	PHE	0	-0.014	-0.018	31.489	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	120	LEU	0	0.033	0.023	29.343	-0.017	-0.017	0.000	0.000	0.000	0.000
47	B	121	LYS	1	0.881	0.932	29.983	0.116	0.116	0.000	0.000	0.000	0.000
48	B	122	GLN	0	-0.030	-0.017	29.250	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	123	ILE	0	0.039	0.026	24.560	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	124	LEU	0	-0.009	-0.003	26.010	-0.018	-0.018	0.000	0.000	0.000	0.000
51	B	125	ASN	0	-0.006	-0.012	27.746	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	126	GLY	0	0.000	-0.002	24.704	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	127	VAL	0	0.034	0.009	22.225	-0.021	-0.021	0.000	0.000	0.000	0.000
54	B	128	TYR	0	-0.015	0.003	23.919	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	129	TYR	0	-0.002	0.006	22.296	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	130	LEU	0	0.047	0.037	18.603	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	131	HIS	0	0.000	-0.020	21.210	0.022	0.022	0.000	0.000	0.000	0.000
58	B	132	SER	0	-0.135	-0.074	23.220	0.017	0.017	0.000	0.000	0.000	0.000
59	B	133	LEU	0	-0.030	-0.008	20.802	0.018	0.018	0.000	0.000	0.000	0.000
60	B	134	GLN	0	-0.048	-0.025	20.356	-0.012	-0.012	0.000	0.000	0.000	0.000
61	B	135	ILE	0	-0.022	-0.011	15.835	-0.032	-0.032	0.000	0.000	0.000	0.000
62	B	136	ALA	0	0.016	0.013	16.136	0.047	0.047	0.000	0.000	0.000	0.000
63	B	137	HIS	0	-0.069	-0.067	15.476	-0.046	-0.046	0.000	0.000	0.000	0.000
64	B	138	PHE	0	-0.074	-0.056	12.893	-0.068	-0.068	0.000	0.000	0.000	0.000
65	B	139	ASP	-1	-0.811	-0.901	13.899	-0.569	-0.569	0.000	0.000	0.000	0.000
66	B	140	LEU	0	-0.002	-0.001	16.055	0.030	0.030	0.000	0.000	0.000	0.000
67	B	141	LYS	1	0.795	0.882	15.227	0.522	0.522	0.000	0.000	0.000	0.000
68	B	142	PRO	0	-0.002	-0.014	21.050	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	143	GLU	-1	-0.801	-0.871	17.396	-0.357	-0.357	0.000	0.000	0.000	0.000
70	B	144	ASN	0	-0.062	-0.023	15.232	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	145	ILE	0	-0.053	-0.032	19.319	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	146	MET	0	0.009	0.026	20.196	0.034	0.034	0.000	0.000	0.000	0.000
73	B	147	LEU	0	-0.002	0.017	24.004	0.006	0.006	0.000	0.000	0.000	0.000
74	B	148	LEU	0	-0.041	-0.033	25.786	-0.012	-0.012	0.000	0.000	0.000	0.000
75	B	149	ASP	-1	-0.791	-0.893	28.471	-0.158	-0.158	0.000	0.000	0.000	0.000
76	B	150	ARG	1	0.864	0.930	32.015	0.121	0.121	0.000	0.000	0.000	0.000
77	B	151	ASN	0	-0.006	-0.021	30.789	0.001	0.001	0.000	0.000	0.000	0.000
78	B	152	VAL	0	0.018	0.023	33.829	0.002	0.002	0.000	0.000	0.000	0.000
79	B	153	PRO	0	-0.050	-0.014	37.123	0.004	0.004	0.000	0.000	0.000	0.000
80	B	154	LYN	0	0.082	0.022	31.312	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	155	PRO	0	-0.103	-0.036	32.239	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	156	ARG	1	0.894	0.961	30.105	0.160	0.160	0.000	0.000	0.000	0.000
83	B	157	ILE	0	0.080	0.051	25.496	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	158	LYS	1	0.767	0.856	22.554	0.306	0.306	0.000	0.000	0.000	0.000
85	B	159	ILE	0	0.027	0.026	18.737	0.001	0.001	0.000	0.000	0.000	0.000
86	B	160	ILE	0	-0.049	-0.032	17.146	-0.017	-0.017	0.000	0.000	0.000	0.000
87	B	161	ASP	-1	-0.868	-0.930	11.680	-0.995	-0.995	0.000	0.000	0.000	0.000
88	B	162	PHE	0	0.028	-0.004	12.393	0.088	0.088	0.000	0.000	0.000	0.000
89	B	163	GLY	0	0.046	0.050	8.175	-0.117	-0.117	0.000	0.000	0.000	0.000
90	B	164	LEU	0	-0.021	-0.018	7.715	-0.493	-0.493	0.000	0.000	0.000	0.000
91	B	165	ALA	0	0.008	0.031	10.102	0.114	0.114	0.000	0.000	0.000	0.000
92	B	166	HIS	0	-0.091	-0.069	8.676	-0.297	-0.297	0.000	0.000	0.000	0.000
93	B	167	LYN	0	-0.050	-0.023	12.736	0.097	0.097	0.000	0.000	0.000	0.000
94	B	168	ILE	0	-0.054	-0.022	14.945	-0.021	-0.021	0.000	0.000	0.000	0.000
95	B	169	ASP	-1	-0.969	-0.977	17.767	-0.176	-0.176	0.000	0.000	0.000	0.000
96	B	181	PRO	0	0.040	-0.011	31.057	0.000	0.000	0.000	0.000	0.000	0.000
97	B	182	GLU	-1	-0.981	-0.984	32.078	0.027	0.027	0.000	0.000	0.000	0.000
98	B	183	PHE	0	-0.043	-0.018	31.881	0.004	0.004	0.000	0.000	0.000	0.000
99	B	184	VAL	0	-0.039	-0.010	26.669	0.008	0.008	0.000	0.000	0.000	0.000
100	B	185	ALA	0	0.037	0.030	25.210	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	186	PRO	0	0.022	0.008	26.747	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	187	GLU	-1	-0.839	-0.936	22.201	0.035	0.035	0.000	0.000	0.000	0.000
103	B	188	ILE	0	-0.023	-0.009	22.038	-0.014	-0.014	0.000	0.000	0.000	0.000
104	B	189	VAL	0	-0.081	-0.043	24.015	-0.013	-0.013	0.000	0.000	0.000	0.000
105	B	190	ASN	0	-0.095	-0.064	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	191	TYR	0	0.005	0.027	16.968	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	192	GLU	-1	-0.959	-0.982	22.062	-0.105	-0.105	0.000	0.000	0.000	0.000
108	B	193	PRO	0	-0.047	-0.009	18.748	-0.015	-0.015	0.000	0.000	0.000	0.000
109	B	194	LEU	0	-0.011	-0.012	14.976	0.009	0.009	0.000	0.000	0.000	0.000
110	B	195	GLY	0	0.084	0.040	18.046	-0.024	-0.024	0.000	0.000	0.000	0.000
111	B	196	LEU	0	0.029	0.016	19.817	-0.020	-0.020	0.000	0.000	0.000	0.000
112	B	197	GLU	-1	-0.871	-0.955	21.402	-0.236	-0.236	0.000	0.000	0.000	0.000
113	B	198	ALA	0	-0.015	0.004	19.185	0.022	0.022	0.000	0.000	0.000	0.000
114	B	199	ASP	-1	-0.718	-0.831	19.060	-0.432	-0.432	0.000	0.000	0.000	0.000
115	B	200	MET	0	-0.045	-0.008	21.697	0.022	0.022	0.000	0.000	0.000	0.000
116	B	201	TRP	0	0.018	0.007	23.039	0.022	0.022	0.000	0.000	0.000	0.000
117	B	202	SER	0	-0.016	-0.013	21.220	0.013	0.013	0.000	0.000	0.000	0.000
118	B	203	ILE	0	0.029	0.013	23.475	0.010	0.010	0.000	0.000	0.000	0.000
119	B	204	GLY	0	0.013	0.021	26.084	0.015	0.015	0.000	0.000	0.000	0.000
120	B	205	VAL	0	-0.021	-0.011	24.856	0.015	0.015	0.000	0.000	0.000	0.000
121	B	206	ILE	0	0.007	0.000	22.860	0.011	0.011	0.000	0.000	0.000	0.000
122	B	207	THR	0	-0.028	-0.035	27.076	0.011	0.011	0.000	0.000	0.000	0.000
123	B	208	TYR	0	-0.038	-0.044	30.419	0.009	0.009	0.000	0.000	0.000	0.000
124	B	209	ILE	0	-0.007	0.012	26.536	0.007	0.007	0.000	0.000	0.000	0.000
125	B	210	LEU	0	-0.062	-0.024	30.663	0.006	0.006	0.000	0.000	0.000	0.000
126	B	211	LEU	0	-0.075	-0.031	32.194	0.006	0.006	0.000	0.000	0.000	0.000
127	B	212	SER	0	-0.024	-0.021	33.747	0.009	0.009	0.000	0.000	0.000	0.000
128	B	213	GLY	0	0.052	0.035	33.231	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	214	ALA	0	-0.017	0.006	32.107	0.001	0.001	0.000	0.000	0.000	0.000
130	B	215	SER	0	0.009	-0.015	26.377	-0.011	-0.011	0.000	0.000	0.000	0.000
131	B	216	PRO	0	-0.006	0.003	28.165	0.008	0.008	0.000	0.000	0.000	0.000
132	B	217	PHE	0	0.020	-0.002	26.728	0.006	0.006	0.000	0.000	0.000	0.000
133	B	218	LEU	0	-0.043	-0.018	26.207	0.005	0.005	0.000	0.000	0.000	0.000
134	B	219	GLY	0	0.046	0.021	28.126	0.005	0.005	0.000	0.000	0.000	0.000
135	B	220	ASP	-1	-0.903	-0.940	28.441	-0.036	-0.036	0.000	0.000	0.000	0.000
136	B	221	THR	0	-0.061	-0.033	26.800	0.009	0.009	0.000	0.000	0.000	0.000
137	B	222	LYS	1	0.986	0.989	17.584	0.040	0.040	0.000	0.000	0.000	0.000
138	B	223	GLN	0	0.001	-0.019	23.457	-0.023	-0.023	0.000	0.000	0.000	0.000
139	B	224	GLU	-1	-0.831	-0.902	24.956	-0.032	-0.032	0.000	0.000	0.000	0.000
140	B	225	THR	0	0.042	0.022	24.377	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	226	LEU	0	-0.019	-0.015	20.121	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	227	ALA	0	-0.020	0.006	24.282	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	228	ASN	0	0.027	0.018	27.676	0.003	0.003	0.000	0.000	0.000	0.000
144	B	229	VAL	0	0.003	0.007	23.344	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	230	SER	0	-0.051	-0.032	25.298	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	231	ALA	0	-0.068	-0.034	27.136	0.003	0.003	0.000	0.000	0.000	0.000
147	B	232	VAL	0	-0.055	-0.029	29.081	0.001	0.001	0.000	0.000	0.000	0.000
148	B	233	ASN	0	-0.064	-0.034	30.905	0.003	0.003	0.000	0.000	0.000	0.000
149	B	234	TYR	0	0.007	0.006	31.950	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	235	GLU	-1	-0.919	-0.956	33.982	-0.054	-0.054	0.000	0.000	0.000	0.000
151	B	236	PHE	0	-0.054	-0.035	35.679	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	237	GLU	-1	-0.772	-0.881	38.482	-0.053	-0.053	0.000	0.000	0.000	0.000
153	B	238	ASP	-1	-0.839	-0.916	40.429	-0.061	-0.061	0.000	0.000	0.000	0.000
154	B	239	GLU	-1	-0.946	-0.951	40.502	-0.061	-0.061	0.000	0.000	0.000	0.000
155	B	240	TYR	0	-0.092	-0.077	37.031	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	241	PHE	0	-0.015	-0.009	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	242	SER	0	-0.061	-0.021	41.042	0.000	0.000	0.000	0.000	0.000	0.000
158	B	243	ASN	0	-0.080	-0.062	44.914	0.002	0.002	0.000	0.000	0.000	0.000
159	B	244	THR	0	0.039	0.039	39.186	0.000	0.000	0.000	0.000	0.000	0.000
160	B	245	SER	-1	-0.714	-0.807	41.699	-0.082	-0.082	0.000	0.000	0.000	0.000
161	B	246	ALA	0	-0.044	-0.038	41.753	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	247	LEU	0	-0.024	-0.018	41.453	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	248	ALA	0	0.074	0.047	37.975	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	249	LYS	1	0.870	0.930	36.974	0.068	0.068	0.000	0.000	0.000	0.000
165	B	250	ASP	-1	-0.868	-0.886	37.772	-0.095	-0.095	0.000	0.000	0.000	0.000
166	B	251	PHE	0	0.007	0.008	31.637	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	252	ILE	0	0.032	0.019	32.167	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	253	ARG	1	0.895	0.933	32.642	0.078	0.078	0.000	0.000	0.000	0.000
169	B	254	ARG	1	0.805	0.871	33.976	0.098	0.098	0.000	0.000	0.000	0.000
170	B	255	LEU	0	0.001	0.023	28.707	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	256	LEU	0	-0.028	-0.008	28.198	-0.010	-0.010	0.000	0.000	0.000	0.000
172	B	257	VAL	0	0.003	0.001	29.681	0.014	0.014	0.000	0.000	0.000	0.000
173	B	258	LYS	1	0.931	0.959	27.556	0.067	0.067	0.000	0.000	0.000	0.000
174	B	259	ASP	-1	-0.813	-0.902	27.313	-0.117	-0.117	0.000	0.000	0.000	0.000
175	B	260	PRO	0	0.074	0.026	24.476	0.000	0.000	0.000	0.000	0.000	0.000
176	B	261	LYS	1	0.931	0.970	26.781	0.108	0.108	0.000	0.000	0.000	0.000
177	B	262	LYS	1	0.764	0.856	29.688	0.108	0.108	0.000	0.000	0.000	0.000
178	B	263	ARG	1	0.799	0.927	23.614	0.189	0.189	0.000	0.000	0.000	0.000
179	B	264	MET	0	-0.038	-0.005	30.044	0.002	0.002	0.000	0.000	0.000	0.000
180	B	265	THR	0	0.012	-0.024	28.664	-0.015	-0.015	0.000	0.000	0.000	0.000
181	B	266	ILE	0	0.070	0.026	26.737	0.008	0.008	0.000	0.000	0.000	0.000
182	B	267	GLN	0	0.010	0.003	28.509	0.005	0.005	0.000	0.000	0.000	0.000
183	B	268	ASP	-1	-0.846	-0.885	32.119	-0.124	-0.124	0.000	0.000	0.000	0.000
184	B	269	SER	0	-0.061	-0.044	31.034	0.004	0.004	0.000	0.000	0.000	0.000
185	B	270	LEU	0	0.026	-0.005	31.085	0.006	0.006	0.000	0.000	0.000	0.000
186	B	271	GLN	0	-0.058	-0.031	34.591	0.010	0.010	0.000	0.000	0.000	0.000
187	B	272	HIS	0	-0.021	0.003	36.424	0.007	0.007	0.000	0.000	0.000	0.000
188	B	273	PRO	0	-0.031	-0.026	38.274	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	274	TRP	0	-0.009	-0.011	34.372	0.001	0.001	0.000	0.000	0.000	0.000
190	B	275	ILE	0	-0.072	-0.023	34.583	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:57:SER)