FMO DATABASE

FMODB ID: G6871

Calculation Name: 5SV7-D-Xray372

Preferred Name: Eukaryotic translation initiation factor 2-alpha kinase 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5SV7

Chain ID: D

ChEMBL ID: CHEMBL6030

UniProt ID: Q9NZJ5

Base Structure: X-ray

Registration Date: 2023-06-22

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2319766.019569
FMO2-HF: Nuclear repulsion	2236149.369022
FMO2-HF: Total energy	-83616.650547
FMO2-MP2: Total energy	-83860.847543

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(D:104:SER)

Summations of interaction energy for fragment #1(D:104: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.
-15.554	-13.977	9.864	-5.5	-5.941	-0.023

Interaction energy analysis for fragmet #1(D:104:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.031

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	D	106	VAL	0	-0.028	-0.011	3.832	0.316	1.253	-0.008	-0.557	-0.371	0.002
4	D	107	ILE	0	-0.060	-0.012	7.010	0.418	0.418	0.000	0.000	0.000	0.000
5	D	108	ILE	0	0.025	-0.010	9.735	-0.071	-0.071	0.000	0.000	0.000	0.000
6	D	109	SER	0	-0.053	-0.003	13.415	0.073	0.073	0.000	0.000	0.000	0.000
7	D	110	THR	0	0.036	0.011	16.296	-0.057	-0.057	0.000	0.000	0.000	0.000
8	D	111	LEU	0	0.030	0.015	19.208	0.044	0.044	0.000	0.000	0.000	0.000
9	D	112	ASP	-1	-0.897	-0.969	21.905	-0.079	-0.079	0.000	0.000	0.000	0.000
10	D	113	GLY	0	-0.036	-0.017	21.877	0.013	0.013	0.000	0.000	0.000	0.000
11	D	114	ARG	1	0.842	0.912	16.612	0.112	0.112	0.000	0.000	0.000	0.000
12	D	115	ILE	0	-0.026	-0.016	12.521	0.006	0.006	0.000	0.000	0.000	0.000
13	D	116	ALA	0	-0.055	-0.040	13.037	0.010	0.010	0.000	0.000	0.000	0.000
14	D	117	ALA	0	0.016	0.009	7.710	-0.028	-0.028	0.000	0.000	0.000	0.000
15	D	118	LEU	0	-0.018	-0.009	8.502	0.135	0.135	0.000	0.000	0.000	0.000
16	D	119	ASP	-1	-0.845	-0.929	4.126	-3.299	-3.202	-0.001	-0.020	-0.076	0.000
17	D	120	PRO	0	-0.024	-0.006	3.839	0.720	0.930	0.001	-0.044	-0.168	0.000
18	D	121	GLU	-1	-0.976	-0.986	3.683	-7.689	-6.823	0.011	-0.362	-0.515	-0.002
19	D	122	ASN	0	0.004	0.002	6.819	0.670	0.670	0.000	0.000	0.000	0.000
20	D	123	HIS	0	0.040	0.027	9.523	0.262	0.262	0.000	0.000	0.000	0.000
21	D	124	GLY	0	-0.049	-0.034	10.576	0.058	0.058	0.000	0.000	0.000	0.000
22	D	125	LYS	1	0.928	0.969	9.643	0.675	0.675	0.000	0.000	0.000	0.000
23	D	126	LYS	1	0.814	0.906	9.189	0.110	0.110	0.000	0.000	0.000	0.000
24	D	127	GLN	0	0.010	-0.007	5.576	0.381	0.381	0.000	0.000	0.000	0.000
25	D	128	TRP	0	-0.047	-0.010	7.278	-0.095	-0.095	0.000	0.000	0.000	0.000
26	D	129	ASP	-1	-0.811	-0.909	11.511	-0.173	-0.173	0.000	0.000	0.000	0.000
27	D	130	LEU	0	0.003	0.025	14.128	0.031	0.031	0.000	0.000	0.000	0.000
28	D	131	ASP	-1	-0.797	-0.883	16.088	-0.012	-0.012	0.000	0.000	0.000	0.000
29	D	132	VAL	0	-0.052	-0.023	19.816	0.018	0.018	0.000	0.000	0.000	0.000
30	D	133	GLY	0	0.076	0.024	21.269	-0.023	-0.023	0.000	0.000	0.000	0.000
31	D	134	SER	0	-0.098	-0.055	24.061	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	135	GLY	0	0.025	0.017	25.460	-0.007	-0.007	0.000	0.000	0.000	0.000
33	D	136	SER	0	0.001	0.002	25.164	-0.010	-0.010	0.000	0.000	0.000	0.000
34	D	137	LEU	0	-0.049	-0.007	21.899	0.016	0.016	0.000	0.000	0.000	0.000
35	D	138	VAL	0	0.006	0.015	25.930	0.007	0.007	0.000	0.000	0.000	0.000
36	D	139	SER	0	-0.060	-0.021	29.064	-0.005	-0.005	0.000	0.000	0.000	0.000
37	D	140	SER	0	-0.152	-0.172	32.198	0.004	0.004	0.000	0.000	0.000	0.000
38	D	141	SER	0	-0.038	0.103	35.572	-0.008	-0.008	0.000	0.000	0.000	0.000
39	D	142	LEU	0	0.165	0.098	36.765	0.005	0.005	0.000	0.000	0.000	0.000
40	D	151	LYS	1	0.876	0.927	44.375	0.034	0.034	0.000	0.000	0.000	0.000
41	D	152	MET	0	-0.022	-0.020	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	153	ILE	0	-0.025	0.015	38.710	-0.002	-0.002	0.000	0.000	0.000	0.000
43	D	154	ILE	0	0.007	-0.006	33.587	0.001	0.001	0.000	0.000	0.000	0.000
44	D	155	PRO	0	-0.019	0.011	32.140	0.003	0.003	0.000	0.000	0.000	0.000
45	D	156	SER	0	0.023	0.007	28.061	-0.016	-0.016	0.000	0.000	0.000	0.000
46	D	157	LEU	0	-0.012	-0.024	23.331	0.012	0.012	0.000	0.000	0.000	0.000
47	D	158	ASP	-1	-0.881	-0.943	25.360	0.052	0.052	0.000	0.000	0.000	0.000
48	D	159	GLY	0	-0.052	-0.039	26.768	0.018	0.018	0.000	0.000	0.000	0.000
49	D	160	ALA	0	0.058	0.058	30.557	0.001	0.001	0.000	0.000	0.000	0.000
50	D	161	LEU	0	-0.012	-0.019	33.028	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	162	PHE	0	0.027	-0.003	32.030	0.001	0.001	0.000	0.000	0.000	0.000
52	D	163	GLN	0	-0.040	0.000	37.202	-0.003	-0.003	0.000	0.000	0.000	0.000
53	D	164	TRP	0	0.041	0.005	39.218	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	165	ASP	-1	-0.843	-0.929	41.126	-0.025	-0.025	0.000	0.000	0.000	0.000
55	D	166	GLN	0	-0.010	-0.002	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	167	ASP	-1	-0.923	-0.950	45.210	-0.034	-0.034	0.000	0.000	0.000	0.000
57	D	168	ARG	1	0.845	0.910	46.212	0.021	0.021	0.000	0.000	0.000	0.000
58	D	169	GLU	-1	-0.958	-0.980	41.835	-0.064	-0.064	0.000	0.000	0.000	0.000
59	D	170	SER	0	0.036	0.048	41.750	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	171	MET	0	-0.057	-0.028	35.530	0.002	0.002	0.000	0.000	0.000	0.000
61	D	172	GLU	-1	-0.850	-0.936	39.251	-0.024	-0.024	0.000	0.000	0.000	0.000
62	D	173	THR	0	0.022	0.001	38.444	0.001	0.001	0.000	0.000	0.000	0.000
63	D	174	VAL	0	-0.031	0.002	38.644	0.001	0.001	0.000	0.000	0.000	0.000
64	D	175	PRO	0	-0.035	-0.013	39.861	0.002	0.002	0.000	0.000	0.000	0.000
65	D	176	PHE	0	0.026	-0.006	39.581	0.004	0.004	0.000	0.000	0.000	0.000
66	D	177	THR	0	-0.027	-0.020	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
67	D	178	VAL	0	0.014	0.008	33.304	0.002	0.002	0.000	0.000	0.000	0.000
68	D	179	GLU	-1	-0.875	-0.961	32.017	0.103	0.103	0.000	0.000	0.000	0.000
69	D	180	SER	0	0.010	0.007	35.339	-0.003	-0.003	0.000	0.000	0.000	0.000
70	D	181	LEU	0	0.013	0.006	38.216	-0.001	-0.001	0.000	0.000	0.000	0.000
71	D	182	LEU	0	-0.065	-0.007	35.822	0.000	0.000	0.000	0.000	0.000	0.000
72	D	183	GLU	-1	-0.958	-0.958	39.046	0.072	0.072	0.000	0.000	0.000	0.000
73	D	184	SER	0	-0.005	-0.003	41.921	-0.004	-0.004	0.000	0.000	0.000	0.000
74	D	185	SER	0	-0.063	-0.039	43.096	-0.007	-0.007	0.000	0.000	0.000	0.000
75	D	186	TYR	0	-0.041	-0.019	43.183	0.002	0.002	0.000	0.000	0.000	0.000
76	D	187	LYS	1	0.850	0.932	47.712	-0.022	-0.022	0.000	0.000	0.000	0.000
77	D	188	PHE	0	0.029	-0.008	46.752	0.003	0.003	0.000	0.000	0.000	0.000
78	D	189	GLY	0	-0.025	0.000	50.058	0.000	0.000	0.000	0.000	0.000	0.000
79	D	190	ASP	-1	-0.903	-0.957	50.771	0.024	0.024	0.000	0.000	0.000	0.000
80	D	191	ASP	-1	-0.879	-0.924	51.858	0.015	0.015	0.000	0.000	0.000	0.000
81	D	192	VAL	0	-0.061	-0.040	47.572	0.001	0.001	0.000	0.000	0.000	0.000
82	D	193	VAL	0	-0.028	-0.013	45.983	0.002	0.002	0.000	0.000	0.000	0.000
83	D	194	LEU	0	0.025	0.003	42.222	-0.002	-0.002	0.000	0.000	0.000	0.000
84	D	195	VAL	0	-0.030	-0.014	39.571	0.004	0.004	0.000	0.000	0.000	0.000
85	D	196	GLY	0	0.046	-0.011	36.963	-0.004	-0.004	0.000	0.000	0.000	0.000
86	D	197	GLY	0	0.035	0.005	34.716	0.003	0.003	0.000	0.000	0.000	0.000
87	D	198	LYS	1	0.898	0.989	28.397	-0.154	-0.154	0.000	0.000	0.000	0.000
88	D	199	SER	0	-0.011	-0.007	28.180	0.016	0.016	0.000	0.000	0.000	0.000
89	D	200	LEU	0	0.012	-0.021	24.688	-0.008	-0.008	0.000	0.000	0.000	0.000
90	D	201	THR	0	-0.026	0.025	22.742	0.016	0.016	0.000	0.000	0.000	0.000
91	D	202	THR	0	0.065	0.017	18.011	-0.007	-0.007	0.000	0.000	0.000	0.000
92	D	203	TYR	0	-0.015	-0.013	16.995	-0.038	-0.038	0.000	0.000	0.000	0.000
93	D	204	GLY	0	0.020	0.025	15.411	0.074	0.074	0.000	0.000	0.000	0.000
94	D	205	LEU	0	-0.001	-0.018	11.555	-0.101	-0.101	0.000	0.000	0.000	0.000
95	D	206	SER	0	0.006	-0.024	11.005	0.045	0.045	0.000	0.000	0.000	0.000
96	D	207	ALA	0	-0.007	0.029	5.758	0.270	0.270	0.000	0.000	0.000	0.000
97	D	208	TYR	0	0.008	0.020	3.234	0.374	0.810	0.037	-0.109	-0.365	-0.001
98	D	209	SER	0	0.011	0.005	7.618	0.116	0.116	0.000	0.000	0.000	0.000
99	D	210	GLY	0	0.053	-0.013	9.993	0.026	0.026	0.000	0.000	0.000	0.000
100	D	211	LYS	1	1.017	0.972	10.899	-0.394	-0.394	0.000	0.000	0.000	0.000
101	D	212	VAL	0	-0.029	0.020	14.323	0.098	0.098	0.000	0.000	0.000	0.000
102	D	213	ARG	1	0.974	1.008	14.806	-0.783	-0.783	0.000	0.000	0.000	0.000
103	D	214	TYR	0	0.051	0.024	17.420	-0.066	-0.066	0.000	0.000	0.000	0.000
104	D	215	ILE	0	-0.046	-0.047	19.192	0.017	0.017	0.000	0.000	0.000	0.000
105	D	216	CYS	0	-0.062	0.003	21.640	-0.040	-0.040	0.000	0.000	0.000	0.000
106	D	217	SER	0	-0.001	0.002	23.595	0.007	0.007	0.000	0.000	0.000	0.000
107	D	218	ALA	0	0.032	0.017	26.699	0.006	0.006	0.000	0.000	0.000	0.000
108	D	219	LEU	0	-0.002	-0.004	29.714	-0.006	-0.006	0.000	0.000	0.000	0.000
109	D	220	GLY	0	0.031	0.008	29.820	-0.006	-0.006	0.000	0.000	0.000	0.000
110	D	221	CYS	0	0.011	-0.020	25.797	0.017	0.017	0.000	0.000	0.000	0.000
111	D	222	ARG	1	0.915	0.978	24.567	-0.239	-0.239	0.000	0.000	0.000	0.000
112	D	223	GLN	0	0.008	-0.004	21.051	0.029	0.029	0.000	0.000	0.000	0.000
113	D	224	TRP	0	-0.029	-0.026	20.549	-0.028	-0.028	0.000	0.000	0.000	0.000
114	D	225	ASP	-1	-0.957	-0.969	21.061	0.387	0.387	0.000	0.000	0.000	0.000
115	D	235	ILE	0	-0.012	-0.008	8.224	-0.124	-0.124	0.000	0.000	0.000	0.000
116	D	236	LEU	0	-0.011	-0.007	7.691	0.362	0.362	0.000	0.000	0.000	0.000
117	D	237	LEU	0	-0.103	-0.052	10.382	-0.209	-0.209	0.000	0.000	0.000	0.000
118	D	238	LEU	0	0.041	0.015	12.593	-0.019	-0.019	0.000	0.000	0.000	0.000
119	D	239	GLN	0	0.042	0.028	15.208	-0.044	-0.044	0.000	0.000	0.000	0.000
120	D	240	ARG	1	0.869	0.964	18.739	-0.144	-0.144	0.000	0.000	0.000	0.000
121	D	241	THR	0	0.023	-0.004	21.254	0.009	0.009	0.000	0.000	0.000	0.000
122	D	242	GLN	0	0.001	-0.001	24.491	-0.013	-0.013	0.000	0.000	0.000	0.000
123	D	243	LYS	1	0.876	0.948	27.486	-0.070	-0.070	0.000	0.000	0.000	0.000
124	D	244	THR	0	-0.046	-0.015	30.899	-0.007	-0.007	0.000	0.000	0.000	0.000
125	D	245	VAL	0	0.051	0.020	33.875	0.004	0.004	0.000	0.000	0.000	0.000
126	D	246	ARG	1	0.878	0.938	35.640	-0.044	-0.044	0.000	0.000	0.000	0.000
127	D	247	ALA	0	0.076	0.054	40.094	0.003	0.003	0.000	0.000	0.000	0.000
128	D	248	VAL	0	-0.020	-0.006	43.718	-0.003	-0.003	0.000	0.000	0.000	0.000
129	D	249	GLY	0	0.076	0.043	46.284	0.000	0.000	0.000	0.000	0.000	0.000
130	D	250	PRO	0	-0.033	0.004	49.992	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	251	ARG	1	0.982	0.989	52.910	-0.021	-0.021	0.000	0.000	0.000	0.000
132	D	252	SER	0	-0.037	-0.031	52.074	0.002	0.002	0.000	0.000	0.000	0.000
133	D	253	GLY	0	0.040	0.026	48.451	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	254	ASN	0	-0.048	-0.020	47.331	0.002	0.002	0.000	0.000	0.000	0.000
135	D	255	GLU	-1	-0.874	-0.941	41.064	0.014	0.014	0.000	0.000	0.000	0.000
136	D	256	LYS	1	0.902	0.946	44.769	-0.014	-0.014	0.000	0.000	0.000	0.000
137	D	257	TRP	0	0.048	0.013	40.065	-0.003	-0.003	0.000	0.000	0.000	0.000
138	D	258	ASN	0	-0.045	-0.062	36.952	0.009	0.009	0.000	0.000	0.000	0.000
139	D	259	PHE	0	0.078	0.032	34.761	-0.006	-0.006	0.000	0.000	0.000	0.000
140	D	260	SER	0	-0.040	-0.031	30.588	0.014	0.014	0.000	0.000	0.000	0.000
141	D	261	VAL	0	0.031	0.035	28.220	-0.011	-0.011	0.000	0.000	0.000	0.000
142	D	262	GLY	0	0.011	-0.004	25.177	0.016	0.016	0.000	0.000	0.000	0.000
143	D	263	HIS	0	-0.001	-0.010	21.436	-0.009	-0.009	0.000	0.000	0.000	0.000
144	D	264	PHE	0	0.016	-0.032	17.022	0.014	0.014	0.000	0.000	0.000	0.000
145	D	265	GLU	-1	-0.900	-0.911	16.595	0.235	0.235	0.000	0.000	0.000	0.000
146	D	266	LEU	0	-0.007	-0.019	9.827	0.070	0.070	0.000	0.000	0.000	0.000
147	D	267	ARG	1	0.963	0.974	12.381	-0.822	-0.822	0.000	0.000	0.000	0.000
148	D	268	TYR	0	-0.031	-0.002	8.811	-0.054	-0.054	0.000	0.000	0.000	0.000
149	D	269	ILE	0	-0.020	0.001	10.952	-0.183	-0.183	0.000	0.000	0.000	0.000
150	D	270	PRO	0	0.047	0.030	9.995	0.022	0.022	0.000	0.000	0.000	0.000
151	D	310	ILE	0	-0.017	-0.020	8.111	0.056	0.056	0.000	0.000	0.000	0.000
152	D	311	LYS	1	0.906	0.940	11.389	0.872	0.872	0.000	0.000	0.000	0.000
153	D	312	VAL	0	-0.034	-0.012	12.717	0.011	0.011	0.000	0.000	0.000	0.000
154	D	313	SER	0	-0.012	0.011	15.357	0.065	0.065	0.000	0.000	0.000	0.000
155	D	314	VAL	0	0.067	-0.002	18.722	0.001	0.001	0.000	0.000	0.000	0.000
156	D	315	ALA	0	0.012	0.022	21.196	0.024	0.024	0.000	0.000	0.000	0.000
157	D	316	ASP	-1	-0.872	-0.939	22.476	-0.300	-0.300	0.000	0.000	0.000	0.000
158	D	317	TRP	0	-0.025	0.002	20.742	-0.006	-0.006	0.000	0.000	0.000	0.000
159	D	318	LYS	1	0.903	0.964	18.794	0.416	0.416	0.000	0.000	0.000	0.000
160	D	319	VAL	0	0.043	0.015	12.429	-0.004	-0.004	0.000	0.000	0.000	0.000
161	D	320	MET	0	0.089	0.057	11.233	0.061	0.061	0.000	0.000	0.000	0.000
162	D	333	TYR	0	0.029	0.001	13.695	0.041	0.041	0.000	0.000	0.000	0.000
163	D	334	GLN	0	-0.013	-0.020	16.461	-0.037	-0.037	0.000	0.000	0.000	0.000
164	D	335	PHE	0	0.021	0.016	15.436	0.014	0.014	0.000	0.000	0.000	0.000
165	D	336	CYS	0	-0.030	-0.020	19.946	0.023	0.023	0.000	0.000	0.000	0.000
166	D	337	THR	0	-0.016	-0.009	22.964	0.029	0.029	0.000	0.000	0.000	0.000
167	D	338	PRO	0	-0.026	0.002	22.225	-0.024	-0.024	0.000	0.000	0.000	0.000
168	D	339	ILE	0	0.019	0.010	17.400	0.017	0.017	0.000	0.000	0.000	0.000
169	D	340	ALA	0	0.037	0.013	18.875	0.021	0.021	0.000	0.000	0.000	0.000
170	D	341	SER	0	-0.042	-0.036	15.941	0.028	0.028	0.000	0.000	0.000	0.000
171	D	342	ALA	0	0.023	0.009	11.930	-0.026	-0.026	0.000	0.000	0.000	0.000
172	D	343	TRP	0	0.014	-0.003	9.180	0.114	0.114	0.000	0.000	0.000	0.000
173	D	344	LEU	0	0.022	0.004	4.370	-0.477	-0.408	-0.001	-0.010	-0.058	0.000
174	D	345	LEU	0	-0.002	0.023	3.167	-0.048	1.592	0.469	-0.813	-1.296	0.004
175	D	346	LYS	1	1.026	0.989	1.953	-6.597	-9.350	9.343	-3.641	-2.948	-0.026
176	D	347	ASP	-1	-0.970	-0.982	3.582	1.487	1.562	0.013	0.056	-0.144	0.000
177	D	348	GLY	0	0.032	0.020	5.274	-0.356	-0.356	0.000	0.000	0.000	0.000
178	D	349	LYS	1	0.934	0.954	6.201	-1.314	-1.314	0.000	0.000	0.000	0.000
179	D	350	VAL	0	0.014	0.005	7.039	-0.169	-0.169	0.000	0.000	0.000	0.000
180	D	351	ILE	0	-0.033	0.015	7.031	-0.158	-0.158	0.000	0.000	0.000	0.000
181	D	352	PRO	0	0.014	-0.005	9.139	-0.170	-0.170	0.000	0.000	0.000	0.000
182	D	353	ILE	0	-0.025	-0.002	9.930	-0.129	-0.129	0.000	0.000	0.000	0.000
183	D	354	SER	0	0.013	-0.004	12.787	0.109	0.109	0.000	0.000	0.000	0.000
184	D	355	LEU	0	0.014	0.021	16.483	-0.048	-0.048	0.000	0.000	0.000	0.000
185	D	371	GLU	-1	-0.923	-0.983	39.346	-0.074	-0.074	0.000	0.000	0.000	0.000
186	D	372	GLU	-1	-1.033	-1.014	39.646	-0.070	-0.070	0.000	0.000	0.000	0.000
187	D	373	ASP	-1	-0.814	-0.918	37.710	-0.095	-0.095	0.000	0.000	0.000	0.000
188	D	374	ILE	0	-0.007	-0.001	35.162	-0.006	-0.006	0.000	0.000	0.000	0.000
189	D	375	VAL	0	-0.040	-0.029	34.649	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	376	GLU	-1	-0.951	-0.971	35.175	-0.117	-0.117	0.000	0.000	0.000	0.000
191	D	377	ALA	0	0.062	0.035	31.356	-0.007	-0.007	0.000	0.000	0.000	0.000
192	D	378	ALA	0	-0.073	-0.028	30.578	-0.008	-0.008	0.000	0.000	0.000	0.000
193	D	379	ARG	1	0.866	0.910	31.752	0.070	0.070	0.000	0.000	0.000	0.000
194	D	380	GLY	0	0.096	0.077	31.303	0.000	0.000	0.000	0.000	0.000	0.000
195	D	381	ALA	0	-0.036	-0.013	27.207	-0.011	-0.011	0.000	0.000	0.000	0.000
196	D	382	THR	0	-0.038	-0.028	28.180	0.004	0.004	0.000	0.000	0.000	0.000
197	D	383	GLU	-1	-0.836	-0.912	30.503	-0.108	-0.108	0.000	0.000	0.000	0.000
198	D	384	ASN	0	-0.124	-0.069	25.705	-0.027	-0.027	0.000	0.000	0.000	0.000
199	D	385	SER	0	-0.096	-0.029	25.270	-0.009	-0.009	0.000	0.000	0.000	0.000
200	D	386	VAL	0	-0.016	-0.032	25.715	0.001	0.001	0.000	0.000	0.000	0.000
201	D	387	TYR	0	-0.022	-0.002	25.273	-0.015	-0.015	0.000	0.000	0.000	0.000
202	D	388	LEU	0	0.018	0.016	27.640	0.014	0.014	0.000	0.000	0.000	0.000
203	D	389	GLY	0	0.016	0.000	28.508	-0.013	-0.013	0.000	0.000	0.000	0.000
204	D	390	MET	0	-0.025	-0.018	29.240	0.014	0.014	0.000	0.000	0.000	0.000
205	D	391	TYR	0	-0.020	-0.010	26.743	-0.019	-0.019	0.000	0.000	0.000	0.000
206	D	392	ARG	1	0.880	0.941	26.987	0.108	0.108	0.000	0.000	0.000	0.000
207	D	393	GLY	0	0.042	0.021	32.276	0.010	0.010	0.000	0.000	0.000	0.000
208	D	394	GLN	0	0.022	0.006	32.584	0.008	0.008	0.000	0.000	0.000	0.000
209	D	395	LEU	0	0.066	0.039	32.420	-0.008	-0.008	0.000	0.000	0.000	0.000
210	D	396	TYR	0	-0.047	-0.046	24.356	0.008	0.008	0.000	0.000	0.000	0.000
211	D	397	LEU	0	0.056	0.031	29.379	-0.013	-0.013	0.000	0.000	0.000	0.000
212	D	398	GLN	0	-0.019	-0.011	21.367	0.003	0.003	0.000	0.000	0.000	0.000
213	D	399	SER	0	0.032	0.029	25.284	-0.007	-0.007	0.000	0.000	0.000	0.000
214	D	400	SER	0	0.032	0.035	23.030	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:104:SER)