FMO DATABASE

FMODB ID: MVRZZ

Calculation Name: 5SV7-A-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: A

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	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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2261222.528737
FMO2-HF: Nuclear repulsion	2179447.807155
FMO2-HF: Total energy	-81774.721582
FMO2-MP2: Total energy	-82013.09204

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(A:103:ARG)

Summations of interaction energy for fragment #1(A:103:ARG)

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.
-91.674	-88.579	24.799	-15.09	-12.804	-0.162

Interaction energy analysis for fragmet #1(A:103:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.902

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	A	105	LEU	0	-0.014	-0.012	3.799	-4.485	-1.301	-0.037	-1.688	-1.459	0.006
4	A	106	VAL	0	0.035	0.016	6.903	1.260	1.260	0.000	0.000	0.000	0.000
5	A	107	ILE	0	-0.050	-0.022	9.668	-0.266	-0.266	0.000	0.000	0.000	0.000
6	A	108	ILE	0	0.018	0.009	13.110	0.669	0.669	0.000	0.000	0.000	0.000
7	A	109	SER	0	-0.015	0.004	16.634	0.459	0.459	0.000	0.000	0.000	0.000
8	A	110	THR	0	0.053	0.013	19.672	0.078	0.078	0.000	0.000	0.000	0.000
9	A	111	LEU	0	0.019	-0.005	22.545	0.244	0.244	0.000	0.000	0.000	0.000
10	A	112	ASP	-1	-0.869	-0.896	24.826	-12.095	-12.095	0.000	0.000	0.000	0.000
11	A	113	GLY	0	-0.026	-0.003	24.979	0.093	0.093	0.000	0.000	0.000	0.000
12	A	114	ARG	1	0.808	0.884	21.285	12.152	12.152	0.000	0.000	0.000	0.000
13	A	115	ILE	0	-0.039	-0.017	15.431	-0.354	-0.354	0.000	0.000	0.000	0.000
14	A	116	ALA	0	0.044	0.031	15.504	0.137	0.137	0.000	0.000	0.000	0.000
15	A	117	ALA	0	-0.024	-0.006	9.921	-0.639	-0.639	0.000	0.000	0.000	0.000
16	A	118	LEU	0	-0.008	0.023	10.936	0.255	0.255	0.000	0.000	0.000	0.000
17	A	119	ASP	-1	-0.747	-0.876	5.907	-45.874	-45.874	0.000	0.000	0.000	0.000
18	A	120	PRO	0	-0.011	0.014	5.654	3.519	3.519	0.000	0.000	0.000	0.000
19	A	121	GLU	-1	-0.779	-0.884	1.804	-143.630	-145.452	24.103	-12.707	-9.575	-0.161
20	A	122	ASN	0	-0.019	-0.012	5.845	1.374	1.374	0.000	0.000	0.000	0.000
21	A	123	HIS	0	-0.068	-0.040	6.901	5.485	5.485	0.000	0.000	0.000	0.000
22	A	124	GLY	0	0.131	0.077	9.448	2.126	2.126	0.000	0.000	0.000	0.000
23	A	125	LYS	1	0.776	0.862	7.121	36.539	36.539	0.000	0.000	0.000	0.000
24	A	126	LYS	1	0.854	0.901	10.452	15.919	15.919	0.000	0.000	0.000	0.000
25	A	127	GLN	0	-0.084	-0.047	5.352	3.264	3.264	0.000	0.000	0.000	0.000
26	A	128	TRP	0	-0.050	-0.039	9.574	1.798	1.798	0.000	0.000	0.000	0.000
27	A	129	ASP	-1	-0.776	-0.890	13.159	-17.659	-17.659	0.000	0.000	0.000	0.000
28	A	130	LEU	0	-0.044	-0.006	16.623	0.617	0.617	0.000	0.000	0.000	0.000
29	A	131	ASP	-1	-0.781	-0.883	18.656	-12.090	-12.090	0.000	0.000	0.000	0.000
30	A	132	VAL	0	-0.060	-0.021	21.688	0.068	0.068	0.000	0.000	0.000	0.000
31	A	133	GLY	0	0.047	0.018	24.114	0.226	0.226	0.000	0.000	0.000	0.000
32	A	134	SER	0	-0.072	-0.034	26.835	0.285	0.285	0.000	0.000	0.000	0.000
33	A	135	GLY	0	0.070	0.038	27.592	-0.242	-0.242	0.000	0.000	0.000	0.000
34	A	136	SER	0	0.006	0.000	28.236	-0.287	-0.287	0.000	0.000	0.000	0.000
35	A	137	LEU	0	-0.022	0.009	25.006	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	138	VAL	0	0.058	0.023	28.643	0.144	0.144	0.000	0.000	0.000	0.000
37	A	139	SER	0	-0.070	-0.045	31.919	0.080	0.080	0.000	0.000	0.000	0.000
38	A	140	SER	0	0.056	0.003	35.327	0.091	0.091	0.000	0.000	0.000	0.000
39	A	141	SER	0	-0.052	0.011	38.881	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	142	LEU	0	-0.019	0.012	41.836	0.185	0.185	0.000	0.000	0.000	0.000
41	A	152	MET	0	-0.038	-0.013	42.978	0.017	0.017	0.000	0.000	0.000	0.000
42	A	153	ILE	0	0.024	-0.002	41.658	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	154	ILE	0	-0.006	-0.002	37.257	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	155	PRO	0	-0.057	-0.022	35.787	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	156	SER	0	0.007	-0.039	32.976	-0.300	-0.300	0.000	0.000	0.000	0.000
46	A	157	LEU	0	0.051	0.002	27.090	0.057	0.057	0.000	0.000	0.000	0.000
47	A	158	ASP	-1	-0.856	-0.882	30.764	-9.709	-9.709	0.000	0.000	0.000	0.000
48	A	159	GLY	0	-0.017	0.007	31.616	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	160	ALA	0	0.004	-0.012	34.025	0.282	0.282	0.000	0.000	0.000	0.000
50	A	161	LEU	0	0.000	0.002	36.938	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	162	PHE	0	0.042	0.029	36.689	0.079	0.079	0.000	0.000	0.000	0.000
52	A	163	GLN	0	0.009	0.016	41.658	0.089	0.089	0.000	0.000	0.000	0.000
53	A	164	TRP	0	0.014	-0.004	43.371	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	165	ASP	-1	-0.833	-0.919	45.424	-6.186	-6.186	0.000	0.000	0.000	0.000
55	A	166	GLN	0	-0.029	-0.005	47.888	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	167	ASP	-1	-0.893	-0.934	49.236	-5.842	-5.842	0.000	0.000	0.000	0.000
57	A	168	ARG	1	0.731	0.852	49.966	6.325	6.325	0.000	0.000	0.000	0.000
58	A	169	GLU	-1	-0.894	-0.951	46.795	-6.649	-6.649	0.000	0.000	0.000	0.000
59	A	170	SER	0	-0.080	-0.050	45.884	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	171	MET	0	0.016	0.036	40.362	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	172	GLU	-1	-0.931	-0.970	43.388	-6.580	-6.580	0.000	0.000	0.000	0.000
62	A	173	THR	0	-0.002	0.003	39.886	-0.165	-0.165	0.000	0.000	0.000	0.000
63	A	174	VAL	0	-0.021	-0.022	42.562	0.199	0.199	0.000	0.000	0.000	0.000
64	A	175	PRO	0	-0.009	-0.015	43.501	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	176	PHE	0	-0.024	-0.011	43.666	0.075	0.075	0.000	0.000	0.000	0.000
66	A	177	THR	0	0.019	0.002	38.013	-0.196	-0.196	0.000	0.000	0.000	0.000
67	A	178	VAL	0	0.028	-0.002	36.188	0.119	0.119	0.000	0.000	0.000	0.000
68	A	179	GLU	-1	-0.815	-0.884	34.542	-8.874	-8.874	0.000	0.000	0.000	0.000
69	A	180	SER	0	0.026	0.011	38.234	0.077	0.077	0.000	0.000	0.000	0.000
70	A	181	LEU	0	0.008	0.012	41.490	0.173	0.173	0.000	0.000	0.000	0.000
71	A	182	LEU	0	-0.034	-0.010	38.050	0.110	0.110	0.000	0.000	0.000	0.000
72	A	183	GLU	-1	-0.920	-0.934	42.332	-6.933	-6.933	0.000	0.000	0.000	0.000
73	A	184	SER	0	0.028	-0.008	44.550	0.052	0.052	0.000	0.000	0.000	0.000
74	A	185	SER	0	0.038	0.027	47.314	0.065	0.065	0.000	0.000	0.000	0.000
75	A	186	TYR	0	-0.082	-0.079	50.055	0.039	0.039	0.000	0.000	0.000	0.000
76	A	187	LYS	1	0.770	0.898	45.491	6.784	6.784	0.000	0.000	0.000	0.000
77	A	188	PHE	0	-0.041	-0.006	50.446	0.044	0.044	0.000	0.000	0.000	0.000
78	A	189	GLY	0	0.006	0.000	50.281	-0.160	-0.160	0.000	0.000	0.000	0.000
79	A	190	ASP	-1	-0.849	-0.937	51.645	-5.643	-5.643	0.000	0.000	0.000	0.000
80	A	191	ASP	-1	-0.867	-0.928	54.088	-5.824	-5.824	0.000	0.000	0.000	0.000
81	A	192	VAL	0	-0.092	-0.054	49.922	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	193	VAL	0	0.014	0.034	49.055	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	194	LEU	0	-0.013	-0.004	45.150	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	195	VAL	0	0.006	0.001	42.077	0.009	0.009	0.000	0.000	0.000	0.000
85	A	196	GLY	0	0.045	-0.002	39.578	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	197	GLY	0	-0.004	-0.005	36.830	0.095	0.095	0.000	0.000	0.000	0.000
87	A	198	LYS	1	0.816	0.912	31.434	8.954	8.954	0.000	0.000	0.000	0.000
88	A	199	SER	0	-0.032	0.000	29.915	0.103	0.103	0.000	0.000	0.000	0.000
89	A	200	LEU	0	0.006	-0.012	26.274	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	201	THR	0	-0.033	0.004	24.928	0.180	0.180	0.000	0.000	0.000	0.000
91	A	202	THR	0	-0.021	-0.004	20.707	-0.530	-0.530	0.000	0.000	0.000	0.000
92	A	203	TYR	0	0.072	0.040	18.763	0.357	0.357	0.000	0.000	0.000	0.000
93	A	204	GLY	0	0.005	0.018	16.809	-0.434	-0.434	0.000	0.000	0.000	0.000
94	A	205	LEU	0	0.020	-0.001	13.159	0.115	0.115	0.000	0.000	0.000	0.000
95	A	206	SER	0	-0.038	-0.026	11.101	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	207	ALA	0	-0.006	-0.008	6.381	-0.526	-0.526	0.000	0.000	0.000	0.000
97	A	208	TYR	0	0.110	0.060	2.698	-1.855	-0.337	0.735	-0.654	-1.599	-0.007
98	A	209	SER	0	-0.054	-0.015	8.189	1.729	1.729	0.000	0.000	0.000	0.000
99	A	210	GLY	0	0.021	0.006	11.239	1.348	1.348	0.000	0.000	0.000	0.000
100	A	211	LYS	1	0.954	0.968	13.058	19.349	19.349	0.000	0.000	0.000	0.000
101	A	212	VAL	0	0.008	-0.007	15.581	-0.348	-0.348	0.000	0.000	0.000	0.000
102	A	213	ARG	1	0.914	0.968	11.562	19.454	19.454	0.000	0.000	0.000	0.000
103	A	214	TYR	0	0.020	0.014	17.935	0.242	0.242	0.000	0.000	0.000	0.000
104	A	215	ILE	0	0.034	0.007	20.279	-0.493	-0.493	0.000	0.000	0.000	0.000
105	A	216	CYS	0	-0.066	-0.031	23.100	0.318	0.318	0.000	0.000	0.000	0.000
106	A	217	SER	0	0.001	-0.003	25.538	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	218	ALA	0	0.089	0.043	28.063	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	219	LEU	0	-0.007	-0.002	31.202	0.177	0.177	0.000	0.000	0.000	0.000
109	A	220	GLY	0	0.032	0.010	30.800	0.143	0.143	0.000	0.000	0.000	0.000
110	A	221	CYS	0	-0.048	-0.035	26.856	-0.361	-0.361	0.000	0.000	0.000	0.000
111	A	222	ARG	1	0.948	0.998	25.526	10.528	10.528	0.000	0.000	0.000	0.000
112	A	223	GLN	0	0.066	0.032	21.735	-0.375	-0.375	0.000	0.000	0.000	0.000
113	A	235	ILE	0	-0.049	-0.039	8.129	0.540	0.540	0.000	0.000	0.000	0.000
114	A	236	LEU	0	-0.026	-0.013	9.463	-1.616	-1.616	0.000	0.000	0.000	0.000
115	A	237	LEU	0	-0.062	-0.026	11.973	0.517	0.517	0.000	0.000	0.000	0.000
116	A	238	LEU	0	0.040	0.021	13.989	0.131	0.131	0.000	0.000	0.000	0.000
117	A	239	GLN	0	0.014	0.000	17.521	0.826	0.826	0.000	0.000	0.000	0.000
118	A	240	ARG	1	0.831	0.929	21.110	11.508	11.508	0.000	0.000	0.000	0.000
119	A	241	THR	0	-0.010	-0.012	23.872	0.436	0.436	0.000	0.000	0.000	0.000
120	A	242	GLN	0	0.030	-0.001	27.080	-0.499	-0.499	0.000	0.000	0.000	0.000
121	A	243	LYS	1	0.843	0.911	30.047	9.616	9.616	0.000	0.000	0.000	0.000
122	A	244	THR	0	-0.022	-0.014	33.535	0.038	0.038	0.000	0.000	0.000	0.000
123	A	245	VAL	0	0.085	0.030	36.565	0.053	0.053	0.000	0.000	0.000	0.000
124	A	246	ARG	1	0.817	0.900	38.525	7.663	7.663	0.000	0.000	0.000	0.000
125	A	247	ALA	0	0.088	0.051	43.194	0.067	0.067	0.000	0.000	0.000	0.000
126	A	248	VAL	0	-0.010	0.014	46.923	0.020	0.020	0.000	0.000	0.000	0.000
127	A	249	GLY	0	-0.032	-0.013	49.363	0.093	0.093	0.000	0.000	0.000	0.000
128	A	250	PRO	0	0.010	0.034	53.004	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	251	ARG	1	0.944	0.962	54.431	5.204	5.204	0.000	0.000	0.000	0.000
130	A	252	SER	0	-0.039	-0.015	53.948	0.002	0.002	0.000	0.000	0.000	0.000
131	A	253	GLY	0	0.049	0.029	51.270	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	254	ASN	0	-0.010	-0.015	49.197	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	255	GLU	-1	-0.799	-0.894	43.370	-7.194	-7.194	0.000	0.000	0.000	0.000
134	A	256	LYS	1	0.914	0.944	47.819	5.946	5.946	0.000	0.000	0.000	0.000
135	A	257	TRP	0	0.055	0.029	43.590	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	258	ASN	0	-0.087	-0.066	40.160	-0.161	-0.161	0.000	0.000	0.000	0.000
137	A	259	PHE	0	0.076	0.029	37.982	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	260	SER	0	-0.055	-0.014	33.532	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	261	VAL	0	0.017	0.021	31.246	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	262	GLY	0	0.017	0.013	28.639	0.102	0.102	0.000	0.000	0.000	0.000
141	A	263	HIS	0	0.027	0.013	24.107	0.141	0.141	0.000	0.000	0.000	0.000
142	A	264	PHE	0	0.001	-0.012	19.881	0.031	0.031	0.000	0.000	0.000	0.000
143	A	265	GLU	-1	-0.832	-0.912	19.376	-14.962	-14.962	0.000	0.000	0.000	0.000
144	A	266	LEU	0	-0.015	0.005	13.324	0.001	0.001	0.000	0.000	0.000	0.000
145	A	267	ARG	1	0.914	0.961	14.442	16.515	16.515	0.000	0.000	0.000	0.000
146	A	268	TYR	0	0.109	0.047	10.185	-0.970	-0.970	0.000	0.000	0.000	0.000
147	A	309	VAL	0	0.002	-0.011	14.069	-0.417	-0.417	0.000	0.000	0.000	0.000
148	A	310	ILE	0	-0.003	-0.016	10.583	-0.469	-0.469	0.000	0.000	0.000	0.000
149	A	311	LYS	1	0.896	0.947	14.562	16.276	16.276	0.000	0.000	0.000	0.000
150	A	312	VAL	0	0.040	0.029	18.387	-0.528	-0.528	0.000	0.000	0.000	0.000
151	A	313	SER	0	-0.004	0.006	20.093	0.579	0.579	0.000	0.000	0.000	0.000
152	A	314	VAL	0	0.025	0.004	23.670	-0.261	-0.261	0.000	0.000	0.000	0.000
153	A	315	ALA	0	0.020	0.006	25.683	0.158	0.158	0.000	0.000	0.000	0.000
154	A	316	ASP	-1	-0.931	-0.954	26.058	-11.005	-11.005	0.000	0.000	0.000	0.000
155	A	317	TRP	0	-0.016	-0.030	24.147	-0.604	-0.604	0.000	0.000	0.000	0.000
156	A	318	LYS	1	0.855	0.954	20.810	13.117	13.117	0.000	0.000	0.000	0.000
157	A	319	VAL	0	-0.042	-0.010	14.786	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	320	MET	0	-0.004	0.002	15.683	-0.276	-0.276	0.000	0.000	0.000	0.000
159	A	330	GLU	-1	-0.935	-0.977	15.404	-16.349	-16.349	0.000	0.000	0.000	0.000
160	A	331	TRP	0	0.008	0.027	10.947	0.446	0.446	0.000	0.000	0.000	0.000
161	A	332	GLU	-1	-0.813	-0.918	15.235	-13.969	-13.969	0.000	0.000	0.000	0.000
162	A	333	TYR	0	-0.046	-0.023	14.971	-0.349	-0.349	0.000	0.000	0.000	0.000
163	A	334	GLN	0	-0.009	-0.015	17.634	0.249	0.249	0.000	0.000	0.000	0.000
164	A	335	PHE	0	-0.007	-0.008	16.603	-0.215	-0.215	0.000	0.000	0.000	0.000
165	A	336	CYS	0	0.045	0.032	22.020	0.735	0.735	0.000	0.000	0.000	0.000
166	A	337	THR	0	-0.120	-0.063	24.830	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	338	PRO	0	0.060	0.016	24.553	-0.484	-0.484	0.000	0.000	0.000	0.000
168	A	339	ILE	0	0.002	0.006	20.206	-0.218	-0.218	0.000	0.000	0.000	0.000
169	A	340	ALA	0	-0.039	-0.028	22.138	0.452	0.452	0.000	0.000	0.000	0.000
170	A	341	SER	0	-0.004	-0.002	19.769	0.425	0.425	0.000	0.000	0.000	0.000
171	A	342	ALA	0	0.040	0.013	16.718	-0.382	-0.382	0.000	0.000	0.000	0.000
172	A	343	TRP	0	-0.049	-0.039	13.553	-0.130	-0.130	0.000	0.000	0.000	0.000
173	A	344	LEU	0	0.016	0.039	9.772	-1.481	-1.481	0.000	0.000	0.000	0.000
174	A	345	LEU	0	-0.038	-0.036	5.636	1.577	1.577	0.000	0.000	0.000	0.000
175	A	346	LYS	1	0.955	0.935	4.377	36.285	36.364	-0.001	-0.022	-0.055	0.000
176	A	347	ASP	-1	-0.834	-0.880	4.691	-35.846	-35.710	-0.001	-0.019	-0.116	0.000
177	A	348	GLY	0	0.009	0.006	6.306	1.100	1.100	0.000	0.000	0.000	0.000
178	A	349	LYS	1	0.738	0.883	7.115	29.023	29.023	0.000	0.000	0.000	0.000
179	A	350	VAL	0	-0.009	-0.014	9.532	1.122	1.122	0.000	0.000	0.000	0.000
180	A	351	ILE	0	0.062	0.049	12.719	1.145	1.145	0.000	0.000	0.000	0.000
181	A	352	PRO	0	-0.003	-0.005	14.488	-1.164	-1.164	0.000	0.000	0.000	0.000
182	A	353	ILE	0	-0.013	0.005	15.728	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	354	SER	0	0.012	0.004	18.671	0.962	0.962	0.000	0.000	0.000	0.000
184	A	375	VAL	0	0.016	-0.023	40.379	0.056	0.056	0.000	0.000	0.000	0.000
185	A	376	GLU	-1	-0.887	-0.947	38.866	-7.807	-7.807	0.000	0.000	0.000	0.000
186	A	377	ALA	0	0.039	0.034	34.712	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	378	ALA	0	-0.026	-0.017	35.185	-0.224	-0.224	0.000	0.000	0.000	0.000
188	A	379	ARG	1	0.941	0.961	36.553	7.151	7.151	0.000	0.000	0.000	0.000
189	A	380	GLY	0	0.031	0.032	36.187	0.005	0.005	0.000	0.000	0.000	0.000
190	A	381	ALA	0	-0.072	-0.038	31.810	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	382	THR	0	-0.010	-0.020	32.294	-0.240	-0.240	0.000	0.000	0.000	0.000
192	A	383	GLU	-1	-0.857	-0.904	33.858	-8.619	-8.619	0.000	0.000	0.000	0.000
193	A	384	ASN	0	-0.058	-0.027	27.675	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	385	SER	0	-0.098	-0.055	29.493	-0.359	-0.359	0.000	0.000	0.000	0.000
195	A	386	VAL	0	0.013	0.013	30.178	-0.163	-0.163	0.000	0.000	0.000	0.000
196	A	387	TYR	0	0.027	0.007	29.399	-0.137	-0.137	0.000	0.000	0.000	0.000
197	A	388	LEU	0	0.008	0.000	31.930	0.048	0.048	0.000	0.000	0.000	0.000
198	A	389	GLY	0	0.026	0.023	31.553	-0.147	-0.147	0.000	0.000	0.000	0.000
199	A	390	MET	0	-0.049	-0.028	32.376	0.346	0.346	0.000	0.000	0.000	0.000
200	A	391	TYR	0	-0.022	0.010	29.658	-0.244	-0.244	0.000	0.000	0.000	0.000
201	A	392	ARG	1	0.890	0.959	33.096	8.449	8.449	0.000	0.000	0.000	0.000
202	A	393	GLY	0	-0.006	-0.042	34.556	-0.118	-0.118	0.000	0.000	0.000	0.000
203	A	394	GLN	0	0.036	0.020	34.905	0.425	0.425	0.000	0.000	0.000	0.000
204	A	395	LEU	0	0.092	0.027	35.739	-0.272	-0.272	0.000	0.000	0.000	0.000
205	A	396	TYR	0	-0.055	-0.025	28.786	0.066	0.066	0.000	0.000	0.000	0.000
206	A	397	LEU	0	0.061	0.032	33.426	0.023	0.023	0.000	0.000	0.000	0.000
207	A	398	GLN	0	-0.048	-0.043	25.712	-0.125	-0.125	0.000	0.000	0.000	0.000
208	A	399	SER	0	-0.004	0.001	28.542	0.226	0.226	0.000	0.000	0.000	0.000
209	A	400	SER	0	0.002	0.011	27.576	-0.421	-0.421	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:ARG)