FMO DATABASE

FMODB ID: QYZRY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2096733.787444
FMO2-HF: Nuclear repulsion	2021245.990803
FMO2-HF: Total energy	-75487.796642
FMO2-MP2: Total energy	-75711.330333

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.
-37.887	-33.44	14.677	-10.536	-8.587	-0.055

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 : -0.007 / 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	-0.884	-0.928	3.302	-6.433	-1.640	0.000	-2.522	-2.271	0.010
4	B	60	ASP	-1	-0.802	-0.888	1.735	-30.887	-32.171	14.587	-7.703	-5.600	-0.064
5	B	61	ILE	0	0.002	-0.010	2.816	-0.452	0.486	0.090	-0.311	-0.716	-0.001
6	B	62	GLU	-1	-0.849	-0.898	5.823	0.045	0.045	0.000	0.000	0.000	0.000
7	B	63	ARG	1	0.843	0.918	5.242	3.779	3.779	0.000	0.000	0.000	0.000
8	B	64	GLU	-1	-0.840	-0.912	8.410	-1.634	-1.634	0.000	0.000	0.000	0.000
9	B	65	VAL	0	0.012	-0.015	9.892	0.346	0.346	0.000	0.000	0.000	0.000
10	B	66	SER	0	-0.069	-0.026	11.904	0.210	0.210	0.000	0.000	0.000	0.000
11	B	67	ILE	0	-0.003	-0.018	12.926	0.137	0.137	0.000	0.000	0.000	0.000
12	B	68	LEU	0	0.001	0.004	12.664	0.125	0.125	0.000	0.000	0.000	0.000
13	B	69	LYS	1	0.880	0.942	15.864	0.565	0.565	0.000	0.000	0.000	0.000
14	B	70	GLH	0	-0.048	0.002	17.950	0.074	0.074	0.000	0.000	0.000	0.000
15	B	71	ILE	0	-0.030	0.002	17.875	0.049	0.049	0.000	0.000	0.000	0.000
16	B	72	GLN	0	-0.019	-0.021	21.263	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	73	HIS	0	0.045	0.025	24.325	0.013	0.013	0.000	0.000	0.000	0.000
18	B	74	PRO	0	-0.015	-0.012	25.271	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	75	ASN	0	-0.041	-0.025	25.982	0.008	0.008	0.000	0.000	0.000	0.000
20	B	76	VAL	0	0.033	0.036	19.963	-0.014	-0.014	0.000	0.000	0.000	0.000
21	B	77	ILE	0	0.005	0.035	17.280	0.039	0.039	0.000	0.000	0.000	0.000
22	B	78	THR	0	0.019	0.002	20.375	0.012	0.012	0.000	0.000	0.000	0.000
23	B	79	LEU	0	-0.018	-0.001	14.405	0.014	0.014	0.000	0.000	0.000	0.000
24	B	98	GLY	0	-0.029	-0.020	27.210	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	99	GLY	0	-0.012	-0.008	25.162	0.011	0.011	0.000	0.000	0.000	0.000
26	B	100	GLU	-1	-0.792	-0.927	21.861	-0.310	-0.310	0.000	0.000	0.000	0.000
27	B	101	LEU	0	-0.034	-0.026	25.239	0.019	0.019	0.000	0.000	0.000	0.000
28	B	102	PHE	0	0.011	-0.020	26.294	0.012	0.012	0.000	0.000	0.000	0.000
29	B	103	ASP	-1	-0.859	-0.918	27.024	-0.179	-0.179	0.000	0.000	0.000	0.000
30	B	104	PHE	0	-0.107	-0.055	29.055	0.017	0.017	0.000	0.000	0.000	0.000
31	B	105	LEU	0	0.014	-0.015	31.333	0.008	0.008	0.000	0.000	0.000	0.000
32	B	106	ALA	0	-0.012	0.021	32.136	0.008	0.008	0.000	0.000	0.000	0.000
33	B	107	GLU	-1	-1.010	-0.992	34.013	-0.103	-0.103	0.000	0.000	0.000	0.000
34	B	108	LYS	1	0.847	0.928	35.885	0.130	0.130	0.000	0.000	0.000	0.000
35	B	109	GLU	-1	-0.948	-0.961	38.134	-0.102	-0.102	0.000	0.000	0.000	0.000
36	B	110	SER	0	-0.035	-0.026	39.372	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	111	LEU	0	0.009	0.007	35.254	0.001	0.001	0.000	0.000	0.000	0.000
38	B	112	THR	0	-0.058	-0.028	39.448	0.006	0.006	0.000	0.000	0.000	0.000
39	B	113	GLH	0	-0.052	-0.090	39.496	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	114	GLU	-1	-0.897	-0.969	39.195	-0.125	-0.125	0.000	0.000	0.000	0.000
41	B	115	GLU	-1	-0.783	-0.873	38.490	-0.126	-0.126	0.000	0.000	0.000	0.000
42	B	116	ALA	0	-0.012	-0.011	35.429	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	117	THR	0	0.008	-0.012	34.450	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	118	GLU	-1	-0.912	-0.938	35.391	-0.155	-0.155	0.000	0.000	0.000	0.000
45	B	119	PHE	0	-0.012	-0.015	31.494	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	120	LEU	0	0.058	0.045	29.757	-0.018	-0.018	0.000	0.000	0.000	0.000
47	B	121	LYS	1	0.888	0.955	30.484	0.138	0.138	0.000	0.000	0.000	0.000
48	B	122	GLN	0	-0.028	-0.029	29.567	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	123	ILE	0	0.025	0.014	25.221	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	124	LEU	0	-0.022	-0.021	26.719	-0.018	-0.018	0.000	0.000	0.000	0.000
51	B	125	ASN	0	-0.041	-0.030	28.612	0.000	0.000	0.000	0.000	0.000	0.000
52	B	126	GLY	0	-0.006	-0.009	25.487	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	127	VAL	0	0.049	0.019	22.868	-0.023	-0.023	0.000	0.000	0.000	0.000
54	B	128	TYR	0	0.009	0.029	24.726	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	129	TYR	0	-0.005	0.009	22.757	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	130	LEU	0	0.051	0.037	19.296	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	131	HIS	0	0.010	-0.019	21.673	0.020	0.020	0.000	0.000	0.000	0.000
58	B	132	SER	0	-0.143	-0.077	23.678	0.019	0.019	0.000	0.000	0.000	0.000
59	B	133	LEU	0	-0.041	-0.018	21.266	0.018	0.018	0.000	0.000	0.000	0.000
60	B	134	GLN	0	-0.032	-0.016	20.721	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	135	ILE	0	-0.018	-0.009	16.195	-0.040	-0.040	0.000	0.000	0.000	0.000
62	B	136	ALA	0	0.011	0.024	16.633	0.051	0.051	0.000	0.000	0.000	0.000
63	B	137	HIS	0	-0.057	-0.057	15.896	-0.060	-0.060	0.000	0.000	0.000	0.000
64	B	138	PHE	0	-0.074	-0.059	13.479	-0.084	-0.084	0.000	0.000	0.000	0.000
65	B	139	ASP	-1	-0.824	-0.911	13.983	-0.734	-0.734	0.000	0.000	0.000	0.000
66	B	140	LEU	0	-0.006	0.015	16.140	0.043	0.043	0.000	0.000	0.000	0.000
67	B	141	LYS	1	0.816	0.868	15.248	0.613	0.613	0.000	0.000	0.000	0.000
68	B	142	PRO	0	0.028	0.004	21.266	-0.022	-0.022	0.000	0.000	0.000	0.000
69	B	143	GLU	-1	-0.829	-0.877	17.539	-0.417	-0.417	0.000	0.000	0.000	0.000
70	B	144	ASN	0	-0.079	-0.034	15.536	0.009	0.009	0.000	0.000	0.000	0.000
71	B	145	ILE	0	-0.048	-0.025	19.520	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	146	MET	0	-0.014	0.004	20.152	0.026	0.026	0.000	0.000	0.000	0.000
73	B	147	LEU	0	0.000	0.020	24.148	0.011	0.011	0.000	0.000	0.000	0.000
74	B	148	LEU	0	-0.053	-0.031	25.719	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	149	ASP	-1	-0.785	-0.880	27.956	-0.176	-0.176	0.000	0.000	0.000	0.000
76	B	150	ARG	1	0.876	0.928	31.367	0.135	0.135	0.000	0.000	0.000	0.000
77	B	151	ASN	0	-0.012	-0.012	30.386	0.003	0.003	0.000	0.000	0.000	0.000
78	B	152	VAL	0	0.026	0.021	33.491	0.002	0.002	0.000	0.000	0.000	0.000
79	B	153	PRO	0	-0.073	-0.040	36.411	0.004	0.004	0.000	0.000	0.000	0.000
80	B	154	LYN	0	0.096	0.026	30.938	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	155	PRO	0	-0.104	-0.061	31.570	-0.011	-0.011	0.000	0.000	0.000	0.000
82	B	156	ARG	1	0.919	0.986	29.765	0.180	0.180	0.000	0.000	0.000	0.000
83	B	157	ILE	0	0.079	0.058	25.577	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	158	LYS	1	0.798	0.877	22.283	0.341	0.341	0.000	0.000	0.000	0.000
85	B	159	ILE	0	0.021	0.019	19.030	0.001	0.001	0.000	0.000	0.000	0.000
86	B	160	ILE	0	-0.028	-0.026	17.016	-0.019	-0.019	0.000	0.000	0.000	0.000
87	B	161	ASP	-1	-0.878	-0.950	11.792	-1.081	-1.081	0.000	0.000	0.000	0.000
88	B	162	PHE	0	0.001	-0.001	12.793	0.052	0.052	0.000	0.000	0.000	0.000
89	B	163	GLY	0	0.067	0.057	8.833	-0.097	-0.097	0.000	0.000	0.000	0.000
90	B	164	LEU	0	-0.030	-0.024	8.047	-0.573	-0.573	0.000	0.000	0.000	0.000
91	B	165	ALA	0	0.002	0.027	10.328	0.137	0.137	0.000	0.000	0.000	0.000
92	B	166	HIS	0	-0.088	-0.064	8.918	-0.282	-0.282	0.000	0.000	0.000	0.000
93	B	167	LYN	0	-0.040	-0.017	13.095	0.095	0.095	0.000	0.000	0.000	0.000
94	B	168	ILE	0	-0.055	-0.031	15.191	-0.029	-0.029	0.000	0.000	0.000	0.000
95	B	169	ASP	-1	-0.956	-0.976	17.775	-0.227	-0.227	0.000	0.000	0.000	0.000
96	B	181	PRO	0	0.012	-0.027	31.031	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	182	GLU	-1	-0.970	-0.976	32.079	0.000	0.000	0.000	0.000	0.000	0.000
98	B	183	PHE	0	-0.039	-0.016	31.595	0.004	0.004	0.000	0.000	0.000	0.000
99	B	184	VAL	0	-0.043	-0.010	26.455	0.007	0.007	0.000	0.000	0.000	0.000
100	B	185	ALA	0	0.036	0.032	25.199	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	186	PRO	0	0.046	0.014	26.859	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	187	GLU	-1	-0.853	-0.939	21.921	-0.036	-0.036	0.000	0.000	0.000	0.000
103	B	188	ILE	0	-0.019	-0.018	22.153	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	189	VAL	0	-0.075	-0.026	24.185	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	190	ASN	0	-0.115	-0.082	26.521	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	191	TYR	0	-0.001	0.031	16.934	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	192	GLU	-1	-0.956	-0.984	22.336	-0.181	-0.181	0.000	0.000	0.000	0.000
108	B	193	PRO	0	-0.034	-0.006	18.970	-0.016	-0.016	0.000	0.000	0.000	0.000
109	B	194	LEU	0	-0.023	-0.013	14.839	0.012	0.012	0.000	0.000	0.000	0.000
110	B	195	GLY	0	0.070	0.024	18.541	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	196	LEU	0	0.012	0.012	19.862	-0.032	-0.032	0.000	0.000	0.000	0.000
112	B	197	GLU	-1	-0.877	-0.956	21.802	-0.306	-0.306	0.000	0.000	0.000	0.000
113	B	198	ALA	0	-0.046	-0.017	19.510	0.020	0.020	0.000	0.000	0.000	0.000
114	B	199	ASP	-1	-0.698	-0.829	19.210	-0.531	-0.531	0.000	0.000	0.000	0.000
115	B	200	MET	0	-0.035	-0.005	21.785	0.027	0.027	0.000	0.000	0.000	0.000
116	B	201	TRP	0	-0.013	0.003	23.400	0.029	0.029	0.000	0.000	0.000	0.000
117	B	202	SER	0	-0.002	-0.010	21.450	0.013	0.013	0.000	0.000	0.000	0.000
118	B	203	ILE	0	0.026	0.014	23.749	0.012	0.012	0.000	0.000	0.000	0.000
119	B	204	GLY	0	0.000	0.011	26.339	0.017	0.017	0.000	0.000	0.000	0.000
120	B	205	VAL	0	-0.027	-0.016	25.241	0.017	0.017	0.000	0.000	0.000	0.000
121	B	206	ILE	0	0.019	0.007	23.146	0.012	0.012	0.000	0.000	0.000	0.000
122	B	207	THR	0	-0.028	-0.035	27.471	0.014	0.014	0.000	0.000	0.000	0.000
123	B	208	TYR	0	-0.040	-0.042	30.798	0.011	0.011	0.000	0.000	0.000	0.000
124	B	209	ILE	0	-0.047	-0.045	27.068	0.007	0.007	0.000	0.000	0.000	0.000
125	B	210	LEU	0	-0.056	0.018	30.957	0.010	0.010	0.000	0.000	0.000	0.000
126	B	211	LEU	0	-0.069	-0.031	32.420	0.009	0.009	0.000	0.000	0.000	0.000
127	B	212	SER	0	-0.032	-0.045	34.317	0.011	0.011	0.000	0.000	0.000	0.000
128	B	213	GLY	0	0.110	0.090	32.924	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	214	ALA	0	0.001	0.016	32.092	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	215	SER	0	-0.005	-0.021	26.857	-0.012	-0.012	0.000	0.000	0.000	0.000
131	B	216	PRO	0	0.008	0.009	28.604	0.008	0.008	0.000	0.000	0.000	0.000
132	B	217	PHE	0	0.022	-0.006	26.982	0.005	0.005	0.000	0.000	0.000	0.000
133	B	218	LEU	0	-0.054	-0.018	26.024	0.000	0.000	0.000	0.000	0.000	0.000
134	B	219	GLY	0	0.048	0.019	27.851	0.008	0.008	0.000	0.000	0.000	0.000
135	B	220	ASP	-1	-0.901	-0.938	28.678	-0.076	-0.076	0.000	0.000	0.000	0.000
136	B	221	THR	0	-0.032	-0.010	27.192	0.005	0.005	0.000	0.000	0.000	0.000
137	B	222	LYS	1	0.998	0.998	18.150	0.155	0.155	0.000	0.000	0.000	0.000
138	B	223	GLN	0	-0.017	-0.030	23.176	-0.022	-0.022	0.000	0.000	0.000	0.000
139	B	224	GLU	-1	-0.871	-0.939	25.545	-0.074	-0.074	0.000	0.000	0.000	0.000
140	B	225	THR	0	0.022	0.007	24.470	-0.007	-0.007	0.000	0.000	0.000	0.000
141	B	226	LEU	0	-0.040	-0.020	20.541	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	227	ALA	0	-0.015	-0.005	24.658	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	228	ASN	0	0.048	0.029	28.033	0.006	0.006	0.000	0.000	0.000	0.000
144	B	229	VAL	0	0.000	0.009	23.649	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	230	SER	0	-0.047	-0.018	25.717	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	231	ALA	0	-0.042	-0.018	27.511	0.005	0.005	0.000	0.000	0.000	0.000
147	B	232	VAL	0	-0.063	-0.031	29.570	0.005	0.005	0.000	0.000	0.000	0.000
148	B	233	ASN	0	-0.064	-0.034	31.306	0.008	0.008	0.000	0.000	0.000	0.000
149	B	234	TYR	0	0.027	0.016	32.191	-0.005	-0.005	0.000	0.000	0.000	0.000
150	B	235	GLU	-1	-0.903	-0.943	34.223	-0.084	-0.084	0.000	0.000	0.000	0.000
151	B	236	PHE	0	-0.059	-0.033	35.995	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	237	GLU	-1	-0.776	-0.897	38.536	-0.076	-0.076	0.000	0.000	0.000	0.000
153	B	238	ASP	-1	-0.877	-0.912	40.504	-0.081	-0.081	0.000	0.000	0.000	0.000
154	B	239	GLU	-1	-0.934	-0.939	40.532	-0.084	-0.084	0.000	0.000	0.000	0.000
155	B	240	TYR	0	-0.097	-0.092	37.024	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	241	PHE	0	-0.038	-0.028	35.236	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	242	SER	0	-0.028	-0.009	41.395	0.001	0.001	0.000	0.000	0.000	0.000
158	B	243	ASN	0	-0.072	-0.048	44.686	0.004	0.004	0.000	0.000	0.000	0.000
159	B	244	THR	0	-0.008	0.011	39.598	0.000	0.000	0.000	0.000	0.000	0.000
160	B	245	SER	-1	-0.707	-0.796	42.340	-0.103	-0.103	0.000	0.000	0.000	0.000
161	B	246	ALA	0	-0.042	-0.046	42.333	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	247	LEU	0	-0.027	-0.026	41.786	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	248	ALA	0	0.058	0.035	38.476	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	249	LYS	1	0.874	0.932	37.237	0.092	0.092	0.000	0.000	0.000	0.000
165	B	250	ASP	-1	-0.863	-0.894	37.719	-0.126	-0.126	0.000	0.000	0.000	0.000
166	B	251	PHE	0	0.008	0.012	31.985	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	252	ILE	0	0.031	0.019	32.530	-0.009	-0.009	0.000	0.000	0.000	0.000
168	B	253	ARG	1	0.929	0.957	33.040	0.105	0.105	0.000	0.000	0.000	0.000
169	B	254	ARG	1	0.798	0.864	34.452	0.128	0.128	0.000	0.000	0.000	0.000
170	B	255	LEU	0	0.003	0.016	29.040	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	256	LEU	0	-0.038	0.005	28.541	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	257	VAL	0	0.004	-0.008	29.953	0.015	0.015	0.000	0.000	0.000	0.000
173	B	258	LYS	1	0.924	0.958	27.558	0.129	0.129	0.000	0.000	0.000	0.000
174	B	259	ASP	-1	-0.855	-0.918	27.914	-0.162	-0.162	0.000	0.000	0.000	0.000
175	B	260	PRO	0	0.072	0.020	25.082	0.002	0.002	0.000	0.000	0.000	0.000
176	B	261	LYS	1	0.949	0.970	27.240	0.161	0.161	0.000	0.000	0.000	0.000
177	B	262	LYS	1	0.806	0.893	29.717	0.137	0.137	0.000	0.000	0.000	0.000
178	B	263	ARG	1	0.847	0.951	23.998	0.261	0.261	0.000	0.000	0.000	0.000
179	B	264	MET	0	-0.060	-0.005	30.530	0.006	0.006	0.000	0.000	0.000	0.000
180	B	265	THR	0	0.027	-0.010	28.715	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	266	ILE	0	0.094	0.014	27.094	0.011	0.011	0.000	0.000	0.000	0.000
182	B	267	GLN	0	-0.005	-0.005	28.893	0.003	0.003	0.000	0.000	0.000	0.000
183	B	268	ASP	-1	-0.853	-0.897	32.387	-0.161	-0.161	0.000	0.000	0.000	0.000
184	B	269	SER	0	-0.027	-0.019	31.358	0.006	0.006	0.000	0.000	0.000	0.000
185	B	270	LEU	0	0.011	-0.003	31.383	0.007	0.007	0.000	0.000	0.000	0.000
186	B	271	GLN	0	-0.065	-0.034	34.900	0.013	0.013	0.000	0.000	0.000	0.000
187	B	272	HIS	0	-0.007	0.010	36.618	0.009	0.009	0.000	0.000	0.000	0.000
188	B	273	PRO	0	0.035	0.043	38.487	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	274	TRP	0	-0.052	-0.024	34.749	0.001	0.001	0.000	0.000	0.000	0.000
190	B	275	ILE	0	-0.114	-0.089	35.195	-0.002	-0.002	0.000	0.000	0.000	0.000

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