FMO DATABASE

FMODB ID: R96Z8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2099487.705317
FMO2-HF: Nuclear repulsion	2024005.523552
FMO2-HF: Total energy	-75482.181765
FMO2-MP2: Total energy	-75705.931777

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.
-24.161	-13.897	2.796	-6.059	-7.003	0.004

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 : 0.051 / q_NPA : 0.030

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	-0.887	-0.929	2.964	-7.317	-2.316	0.145	-2.489	-2.658	0.014
4	B	60	ASP	-1	-0.840	-0.939	2.101	-13.595	-10.109	2.411	-2.757	-3.141	-0.006
5	B	61	ILE	0	-0.010	-0.009	2.808	-2.330	-0.553	0.240	-0.813	-1.204	-0.004
6	B	62	GLU	-1	-0.890	-0.932	5.910	0.413	0.413	0.000	0.000	0.000	0.000
7	B	63	ARG	1	0.868	0.946	5.744	2.649	2.649	0.000	0.000	0.000	0.000
8	B	64	GLU	-1	-0.865	-0.918	8.199	-1.611	-1.611	0.000	0.000	0.000	0.000
9	B	65	VAL	0	-0.005	-0.021	9.902	0.254	0.254	0.000	0.000	0.000	0.000
10	B	66	SER	0	-0.107	-0.038	11.872	0.132	0.132	0.000	0.000	0.000	0.000
11	B	67	ILE	0	0.077	0.005	12.618	0.092	0.092	0.000	0.000	0.000	0.000
12	B	68	LEU	0	0.000	0.011	12.801	0.093	0.093	0.000	0.000	0.000	0.000
13	B	69	LYS	1	0.870	0.932	15.745	0.384	0.384	0.000	0.000	0.000	0.000
14	B	70	GLH	0	0.000	-0.073	17.879	0.054	0.054	0.000	0.000	0.000	0.000
15	B	71	ILE	0	-0.034	-0.017	17.729	0.032	0.032	0.000	0.000	0.000	0.000
16	B	72	GLN	0	-0.052	-0.020	21.244	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	73	HIS	0	0.056	0.017	24.386	0.010	0.010	0.000	0.000	0.000	0.000
18	B	74	PRO	0	-0.035	-0.023	25.323	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	75	ASN	0	-0.031	-0.032	26.015	0.007	0.007	0.000	0.000	0.000	0.000
20	B	76	VAL	0	0.021	0.032	20.083	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	77	ILE	0	-0.023	0.011	17.364	0.034	0.034	0.000	0.000	0.000	0.000
22	B	78	THR	0	0.001	-0.009	20.476	0.011	0.011	0.000	0.000	0.000	0.000
23	B	79	LEU	0	-0.019	0.000	14.681	0.016	0.016	0.000	0.000	0.000	0.000
24	B	98	GLY	0	-0.030	-0.020	27.250	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	99	GLY	0	-0.011	-0.010	25.182	0.008	0.008	0.000	0.000	0.000	0.000
26	B	100	GLU	-1	-0.779	-0.915	22.008	-0.261	-0.261	0.000	0.000	0.000	0.000
27	B	101	LEU	0	0.032	0.032	25.243	0.020	0.020	0.000	0.000	0.000	0.000
28	B	102	PHE	0	0.009	-0.030	26.847	0.011	0.011	0.000	0.000	0.000	0.000
29	B	103	ASP	-1	-0.837	-0.905	26.370	-0.154	-0.154	0.000	0.000	0.000	0.000
30	B	104	PHE	0	0.008	-0.006	29.046	0.015	0.015	0.000	0.000	0.000	0.000
31	B	105	LEU	0	-0.117	-0.063	31.326	0.006	0.006	0.000	0.000	0.000	0.000
32	B	106	ALA	0	0.008	0.027	32.184	0.006	0.006	0.000	0.000	0.000	0.000
33	B	107	GLU	-1	-1.020	-0.996	33.997	-0.083	-0.083	0.000	0.000	0.000	0.000
34	B	108	LYS	1	0.880	0.944	36.082	0.108	0.108	0.000	0.000	0.000	0.000
35	B	109	GLU	-1	-0.951	-0.957	38.129	-0.085	-0.085	0.000	0.000	0.000	0.000
36	B	110	SER	0	-0.044	-0.034	39.346	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	111	LEU	0	-0.024	-0.012	35.151	0.001	0.001	0.000	0.000	0.000	0.000
38	B	112	THR	0	-0.097	0.002	39.431	0.006	0.006	0.000	0.000	0.000	0.000
39	B	113	GLH	0	-0.184	-0.184	39.478	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	114	GLU	-1	-0.938	-0.988	39.178	-0.104	-0.104	0.000	0.000	0.000	0.000
41	B	115	GLU	-1	-0.608	-0.832	38.843	-0.105	-0.105	0.000	0.000	0.000	0.000
42	B	116	ALA	0	-0.025	-0.005	35.417	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	117	THR	0	0.004	-0.018	34.437	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	118	GLU	-1	-0.995	-1.001	35.384	-0.122	-0.122	0.000	0.000	0.000	0.000
45	B	119	PHE	0	0.546	0.371	31.484	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	120	LEU	0	0.038	0.032	29.730	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	121	LYS	1	0.971	1.007	30.517	0.117	0.117	0.000	0.000	0.000	0.000
48	B	122	GLN	0	-0.016	-0.011	29.502	-0.014	-0.014	0.000	0.000	0.000	0.000
49	B	123	ILE	0	0.044	0.025	25.439	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	124	LEU	0	-0.041	-0.033	26.739	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	125	ASN	0	-0.031	-0.019	28.615	0.000	0.000	0.000	0.000	0.000	0.000
52	B	126	GLY	0	-0.012	-0.011	25.496	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	127	VAL	0	0.060	0.022	22.921	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	128	TYR	0	-0.010	0.024	24.725	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	129	TYR	0	0.040	0.042	22.522	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	130	LEU	0	0.051	0.085	19.320	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	131	HIS	0	0.023	0.001	21.938	0.012	0.012	0.000	0.000	0.000	0.000
58	B	132	SER	0	-0.204	-0.152	23.877	0.009	0.009	0.000	0.000	0.000	0.000
59	B	133	LEU	0	-0.026	-0.020	21.376	0.018	0.018	0.000	0.000	0.000	0.000
60	B	134	GLN	0	-0.041	-0.016	20.892	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	135	ILE	0	-0.019	-0.010	16.412	-0.035	-0.035	0.000	0.000	0.000	0.000
62	B	136	ALA	0	0.010	0.016	16.990	0.041	0.041	0.000	0.000	0.000	0.000
63	B	137	HIS	0	-0.060	-0.054	15.951	-0.070	-0.070	0.000	0.000	0.000	0.000
64	B	138	PHE	0	-0.057	-0.059	13.796	-0.069	-0.069	0.000	0.000	0.000	0.000
65	B	139	ASP	-1	-0.864	-0.929	13.853	-0.681	-0.681	0.000	0.000	0.000	0.000
66	B	140	LEU	0	-0.044	0.000	16.200	0.040	0.040	0.000	0.000	0.000	0.000
67	B	141	LYS	1	0.931	0.941	16.085	0.478	0.478	0.000	0.000	0.000	0.000
68	B	142	PRO	0	0.010	-0.009	21.241	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	143	GLU	-1	-0.880	-0.915	17.805	-0.337	-0.337	0.000	0.000	0.000	0.000
70	B	144	ASN	0	-0.050	-0.015	15.510	0.020	0.020	0.000	0.000	0.000	0.000
71	B	145	ILE	0	-0.069	-0.032	19.512	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	146	MET	0	-0.012	-0.004	19.929	0.021	0.021	0.000	0.000	0.000	0.000
73	B	147	LEU	0	-0.026	0.029	24.164	0.009	0.009	0.000	0.000	0.000	0.000
74	B	148	LEU	0	-0.053	-0.025	25.951	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	149	ASP	-1	-0.784	-0.877	28.001	-0.140	-0.140	0.000	0.000	0.000	0.000
76	B	150	ARG	1	0.892	0.928	31.441	0.107	0.107	0.000	0.000	0.000	0.000
77	B	151	ASN	0	-0.013	-0.006	30.188	0.003	0.003	0.000	0.000	0.000	0.000
78	B	152	VAL	0	0.052	0.018	33.341	0.000	0.000	0.000	0.000	0.000	0.000
79	B	153	PRO	0	-0.114	-0.063	35.772	0.002	0.002	0.000	0.000	0.000	0.000
80	B	154	LYN	0	-0.513	-0.403	30.756	0.001	0.001	0.000	0.000	0.000	0.000
81	B	155	PRO	0	-0.125	-0.086	31.803	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	156	ARG	1	0.869	0.967	29.698	0.144	0.144	0.000	0.000	0.000	0.000
83	B	157	ILE	0	0.089	0.054	25.793	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	158	LYS	1	0.889	0.938	22.300	0.275	0.275	0.000	0.000	0.000	0.000
85	B	159	ILE	0	0.008	0.010	19.122	0.000	0.000	0.000	0.000	0.000	0.000
86	B	160	ILE	0	-0.023	-0.024	16.584	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	161	ASP	-1	-0.864	-0.938	11.994	-0.897	-0.897	0.000	0.000	0.000	0.000
88	B	162	PHE	0	0.012	0.000	12.892	0.025	0.025	0.000	0.000	0.000	0.000
89	B	163	GLY	0	0.070	0.050	8.845	-0.061	-0.061	0.000	0.000	0.000	0.000
90	B	164	LEU	0	-0.033	-0.024	8.072	-0.474	-0.474	0.000	0.000	0.000	0.000
91	B	165	ALA	0	-0.004	0.020	10.351	0.102	0.102	0.000	0.000	0.000	0.000
92	B	166	HIS	0	-0.091	-0.054	9.671	-0.211	-0.211	0.000	0.000	0.000	0.000
93	B	167	LYN	0	-0.045	0.074	13.414	0.096	0.096	0.000	0.000	0.000	0.000
94	B	168	ILE	0	-0.033	-0.015	15.421	-0.034	-0.034	0.000	0.000	0.000	0.000
95	B	169	ASP	-1	-0.968	-0.981	18.020	-0.222	-0.222	0.000	0.000	0.000	0.000
96	B	181	PRO	0	-0.001	-0.039	31.155	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	182	GLU	-1	-0.958	-0.967	32.180	-0.030	-0.030	0.000	0.000	0.000	0.000
98	B	183	PHE	0	-0.035	-0.011	31.620	0.003	0.003	0.000	0.000	0.000	0.000
99	B	184	VAL	0	-0.026	-0.004	26.593	0.003	0.003	0.000	0.000	0.000	0.000
100	B	185	ALA	0	0.026	0.020	25.421	0.002	0.002	0.000	0.000	0.000	0.000
101	B	186	PRO	0	0.037	0.002	27.020	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	187	GLU	-1	-0.885	-0.946	22.195	-0.101	-0.101	0.000	0.000	0.000	0.000
103	B	188	ILE	0	-0.014	-0.018	22.277	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	189	VAL	0	-0.101	-0.036	24.356	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	190	ASN	0	-0.057	-0.049	26.646	0.002	0.002	0.000	0.000	0.000	0.000
106	B	191	TYR	0	-0.008	0.026	17.195	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	192	GLU	-1	-0.951	-0.975	22.579	-0.201	-0.201	0.000	0.000	0.000	0.000
108	B	193	PRO	0	-0.037	-0.017	19.217	-0.018	-0.018	0.000	0.000	0.000	0.000
109	B	194	LEU	0	-0.017	-0.005	15.583	0.015	0.015	0.000	0.000	0.000	0.000
110	B	195	GLY	0	0.080	0.030	18.925	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	196	LEU	0	0.024	0.009	20.279	-0.025	-0.025	0.000	0.000	0.000	0.000
112	B	197	GLU	-1	-0.926	-0.971	22.175	-0.269	-0.269	0.000	0.000	0.000	0.000
113	B	198	ALA	0	-0.033	-0.020	19.699	0.017	0.017	0.000	0.000	0.000	0.000
114	B	199	ASP	-1	-0.703	-0.841	19.377	-0.459	-0.459	0.000	0.000	0.000	0.000
115	B	200	MET	0	-0.038	-0.014	21.806	0.025	0.025	0.000	0.000	0.000	0.000
116	B	201	TRP	0	-0.014	0.004	23.754	0.023	0.023	0.000	0.000	0.000	0.000
117	B	202	SER	0	-0.005	-0.011	21.502	0.012	0.012	0.000	0.000	0.000	0.000
118	B	203	ILE	0	0.029	0.020	23.802	0.011	0.011	0.000	0.000	0.000	0.000
119	B	204	GLY	0	0.008	0.032	26.386	0.016	0.016	0.000	0.000	0.000	0.000
120	B	205	VAL	0	-0.021	-0.014	25.475	0.015	0.015	0.000	0.000	0.000	0.000
121	B	206	ILE	0	0.028	0.010	23.315	0.011	0.011	0.000	0.000	0.000	0.000
122	B	207	THR	0	-0.034	-0.057	27.544	0.012	0.012	0.000	0.000	0.000	0.000
123	B	208	TYR	0	-0.045	-0.034	30.863	0.010	0.010	0.000	0.000	0.000	0.000
124	B	209	ILE	0	-0.054	-0.055	27.137	0.006	0.006	0.000	0.000	0.000	0.000
125	B	210	LEU	0	-0.046	0.022	30.987	0.009	0.009	0.000	0.000	0.000	0.000
126	B	211	LEU	0	-0.077	-0.030	32.385	0.008	0.008	0.000	0.000	0.000	0.000
127	B	212	SER	0	-0.028	-0.043	34.295	0.009	0.009	0.000	0.000	0.000	0.000
128	B	213	GLY	0	0.105	0.092	32.880	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	214	ALA	0	0.007	0.012	32.039	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	215	SER	0	-0.005	-0.021	26.842	-0.011	-0.011	0.000	0.000	0.000	0.000
131	B	216	PRO	0	-0.002	0.009	28.723	0.007	0.007	0.000	0.000	0.000	0.000
132	B	217	PHE	0	0.024	-0.004	27.109	0.004	0.004	0.000	0.000	0.000	0.000
133	B	218	LEU	0	-0.055	-0.019	26.079	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	219	GLY	0	0.051	0.020	27.970	0.007	0.007	0.000	0.000	0.000	0.000
135	B	220	ASP	-1	-0.897	-0.937	28.710	-0.075	-0.075	0.000	0.000	0.000	0.000
136	B	221	THR	0	-0.040	-0.024	27.322	0.001	0.001	0.000	0.000	0.000	0.000
137	B	222	LYS	1	0.993	0.979	18.633	0.153	0.153	0.000	0.000	0.000	0.000
138	B	223	GLN	0	-0.046	-0.042	22.861	-0.013	-0.013	0.000	0.000	0.000	0.000
139	B	224	GLU	-1	-0.825	-0.882	25.686	-0.080	-0.080	0.000	0.000	0.000	0.000
140	B	225	THR	0	0.018	-0.002	24.326	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	226	LEU	0	-0.046	-0.028	20.880	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	227	ALA	0	-0.009	-0.003	24.752	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	228	ASN	0	0.051	0.036	28.122	0.004	0.004	0.000	0.000	0.000	0.000
144	B	229	VAL	0	-0.001	0.010	23.900	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	230	SER	0	-0.049	-0.031	26.327	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	231	ALA	0	-0.041	-0.018	27.588	0.004	0.004	0.000	0.000	0.000	0.000
147	B	232	VAL	0	-0.068	-0.030	29.782	0.005	0.005	0.000	0.000	0.000	0.000
148	B	233	ASN	0	-0.053	-0.032	31.371	0.009	0.009	0.000	0.000	0.000	0.000
149	B	234	TYR	0	0.003	0.012	32.293	-0.005	-0.005	0.000	0.000	0.000	0.000
150	B	235	GLU	-1	-0.880	-0.931	34.307	-0.081	-0.081	0.000	0.000	0.000	0.000
151	B	236	PHE	0	-0.099	-0.056	36.181	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	237	GLU	-1	-0.807	-0.929	38.628	-0.069	-0.069	0.000	0.000	0.000	0.000
153	B	238	ASP	-1	-0.906	-0.934	40.600	-0.073	-0.073	0.000	0.000	0.000	0.000
154	B	239	GLU	-1	-1.003	-0.993	40.843	-0.074	-0.074	0.000	0.000	0.000	0.000
155	B	240	TYR	0	-0.043	-0.037	37.271	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	241	PHE	0	-0.053	-0.043	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	242	SER	0	-0.033	0.005	41.483	0.002	0.002	0.000	0.000	0.000	0.000
158	B	243	ASN	0	-0.037	-0.032	44.694	0.004	0.004	0.000	0.000	0.000	0.000
159	B	244	THR	0	-0.017	0.004	39.814	0.000	0.000	0.000	0.000	0.000	0.000
160	B	245	SER	-1	-0.637	-0.738	42.723	-0.095	-0.095	0.000	0.000	0.000	0.000
161	B	246	ALA	0	-0.035	-0.037	42.394	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	247	LEU	0	-0.027	-0.025	41.688	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	248	ALA	0	0.095	0.038	38.441	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	249	LYS	1	0.972	0.984	37.291	0.084	0.084	0.000	0.000	0.000	0.000
165	B	250	ASP	-1	-0.953	-0.974	37.772	-0.113	-0.113	0.000	0.000	0.000	0.000
166	B	251	PHE	0	0.000	-0.001	32.331	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	252	ILE	0	0.029	0.021	32.597	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	253	ARG	1	0.939	0.958	33.088	0.096	0.096	0.000	0.000	0.000	0.000
169	B	254	ARG	1	0.904	0.951	34.564	0.116	0.116	0.000	0.000	0.000	0.000
170	B	255	LEU	0	0.008	0.019	29.006	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	256	LEU	0	-0.040	0.003	28.706	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	257	VAL	0	0.007	0.003	30.010	0.012	0.012	0.000	0.000	0.000	0.000
173	B	258	LYS	1	0.928	0.961	27.696	0.143	0.143	0.000	0.000	0.000	0.000
174	B	259	ASP	-1	-0.927	-0.974	28.314	-0.162	-0.162	0.000	0.000	0.000	0.000
175	B	260	PRO	0	0.057	0.018	25.565	0.003	0.003	0.000	0.000	0.000	0.000
176	B	261	LYS	1	0.976	0.983	27.676	0.167	0.167	0.000	0.000	0.000	0.000
177	B	262	LYS	1	0.882	0.941	30.117	0.130	0.130	0.000	0.000	0.000	0.000
178	B	263	ARG	1	0.843	0.953	24.458	0.240	0.240	0.000	0.000	0.000	0.000
179	B	264	MET	0	-0.052	-0.002	30.794	0.005	0.005	0.000	0.000	0.000	0.000
180	B	265	THR	0	0.026	-0.002	28.940	-0.015	-0.015	0.000	0.000	0.000	0.000
181	B	266	ILE	0	0.086	0.005	26.972	0.010	0.010	0.000	0.000	0.000	0.000
182	B	267	GLN	0	-0.021	-0.014	29.474	0.002	0.002	0.000	0.000	0.000	0.000
183	B	268	ASP	-1	-0.855	-0.908	32.520	-0.144	-0.144	0.000	0.000	0.000	0.000
184	B	269	SER	0	-0.043	-0.022	31.342	0.006	0.006	0.000	0.000	0.000	0.000
185	B	270	LEU	0	0.002	-0.006	31.293	0.006	0.006	0.000	0.000	0.000	0.000
186	B	271	GLN	0	-0.022	-0.009	34.905	0.008	0.008	0.000	0.000	0.000	0.000
187	B	272	HIS	0	-0.065	-0.018	36.671	0.007	0.007	0.000	0.000	0.000	0.000
188	B	273	PRO	0	0.055	0.020	38.501	0.000	0.000	0.000	0.000	0.000	0.000
189	B	274	TRP	0	-0.087	-0.042	34.857	0.001	0.001	0.000	0.000	0.000	0.000
190	B	275	ILE	0	-0.090	-0.032	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000

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