FMO DATABASE

FMODB ID: 72Y4K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2260780.489857
FMO2-HF: Nuclear repulsion	2179003.988881
FMO2-HF: Total energy	-81776.500976
FMO2-MP2: Total energy	-82014.673114

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.
-86.484	-87.807	29.321	-15.315	-12.683	-0.149

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 : 0.851 / q_NPA : 0.906

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	-0.009	-0.021	3.850	-4.244	-1.580	-0.028	-1.418	-1.218	0.003
4	A	106	VAL	0	0.009	0.010	7.085	1.435	1.435	0.000	0.000	0.000	0.000
5	A	107	ILE	0	-0.042	-0.017	9.459	-0.401	-0.401	0.000	0.000	0.000	0.000
6	A	108	ILE	0	0.020	0.012	13.267	0.746	0.746	0.000	0.000	0.000	0.000
7	A	109	SER	0	0.021	0.012	16.910	0.083	0.083	0.000	0.000	0.000	0.000
8	A	110	THR	0	0.037	0.001	20.034	0.021	0.021	0.000	0.000	0.000	0.000
9	A	111	LEU	0	0.061	0.019	23.326	0.241	0.241	0.000	0.000	0.000	0.000
10	A	112	ASP	-1	-0.826	-0.858	25.304	-12.155	-12.155	0.000	0.000	0.000	0.000
11	A	113	GLY	0	-0.036	-0.013	25.219	0.193	0.193	0.000	0.000	0.000	0.000
12	A	114	ARG	1	0.784	0.871	21.270	12.117	12.117	0.000	0.000	0.000	0.000
13	A	115	ILE	0	-0.021	-0.016	15.452	-0.272	-0.272	0.000	0.000	0.000	0.000
14	A	116	ALA	0	0.016	0.017	16.045	0.100	0.100	0.000	0.000	0.000	0.000
15	A	117	ALA	0	-0.004	0.000	10.469	-0.480	-0.480	0.000	0.000	0.000	0.000
16	A	118	LEU	0	0.001	0.002	10.944	0.269	0.269	0.000	0.000	0.000	0.000
17	A	119	ASP	-1	-0.747	-0.864	5.748	-45.600	-45.600	0.000	0.000	0.000	0.000
18	A	120	PRO	0	-0.018	0.002	6.322	2.976	2.976	0.000	0.000	0.000	0.000
19	A	121	GLU	-1	-0.768	-0.844	1.757	-137.322	-143.688	28.577	-12.817	-9.394	-0.146
20	A	122	ASN	0	0.008	-0.008	5.880	0.712	0.712	0.000	0.000	0.000	0.000
21	A	123	HIS	0	-0.086	-0.028	7.125	5.138	5.138	0.000	0.000	0.000	0.000
22	A	124	GLY	0	0.088	0.039	9.863	2.361	2.361	0.000	0.000	0.000	0.000
23	A	125	LYS	1	0.808	0.882	7.565	35.083	35.083	0.000	0.000	0.000	0.000
24	A	126	LYS	1	0.861	0.911	10.590	16.168	16.168	0.000	0.000	0.000	0.000
25	A	127	GLN	0	-0.071	-0.037	5.495	2.802	2.802	0.000	0.000	0.000	0.000
26	A	128	TRP	0	-0.056	-0.042	9.156	1.401	1.401	0.000	0.000	0.000	0.000
27	A	129	ASP	-1	-0.756	-0.861	13.400	-18.156	-18.156	0.000	0.000	0.000	0.000
28	A	130	LEU	0	-0.082	-0.044	16.674	0.101	0.101	0.000	0.000	0.000	0.000
29	A	131	ASP	-1	-0.773	-0.871	18.475	-12.095	-12.095	0.000	0.000	0.000	0.000
30	A	132	VAL	0	-0.040	-0.025	21.682	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	133	GLY	0	0.020	0.012	24.356	0.269	0.269	0.000	0.000	0.000	0.000
32	A	134	SER	0	-0.068	-0.030	26.291	0.296	0.296	0.000	0.000	0.000	0.000
33	A	135	GLY	0	0.085	0.044	26.891	-0.354	-0.354	0.000	0.000	0.000	0.000
34	A	136	SER	0	0.002	0.000	28.153	-0.345	-0.345	0.000	0.000	0.000	0.000
35	A	137	LEU	0	-0.024	0.021	24.991	0.166	0.166	0.000	0.000	0.000	0.000
36	A	138	VAL	0	0.045	0.017	28.388	0.185	0.185	0.000	0.000	0.000	0.000
37	A	139	SER	0	-0.070	-0.047	31.893	0.060	0.060	0.000	0.000	0.000	0.000
38	A	140	SER	0	0.030	-0.001	35.346	0.070	0.070	0.000	0.000	0.000	0.000
39	A	141	SER	0	-0.074	-0.019	39.045	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	142	LEU	0	-0.036	0.007	42.158	0.229	0.229	0.000	0.000	0.000	0.000
41	A	152	MET	0	-0.031	-0.015	43.494	0.016	0.016	0.000	0.000	0.000	0.000
42	A	153	ILE	0	0.007	0.000	41.923	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	154	ILE	0	-0.002	0.000	37.888	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	155	PRO	0	-0.038	-0.010	35.783	0.002	0.002	0.000	0.000	0.000	0.000
45	A	156	SER	0	0.029	-0.009	33.269	-0.227	-0.227	0.000	0.000	0.000	0.000
46	A	157	LEU	0	0.038	-0.006	27.089	0.082	0.082	0.000	0.000	0.000	0.000
47	A	158	ASP	-1	-0.816	-0.851	30.728	-9.774	-9.774	0.000	0.000	0.000	0.000
48	A	159	GLY	0	-0.033	0.001	31.904	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	160	ALA	0	0.010	-0.004	34.162	0.306	0.306	0.000	0.000	0.000	0.000
50	A	161	LEU	0	-0.024	-0.011	36.893	-0.118	-0.118	0.000	0.000	0.000	0.000
51	A	162	PHE	0	0.035	0.017	36.679	0.077	0.077	0.000	0.000	0.000	0.000
52	A	163	GLN	0	-0.017	-0.012	41.605	0.133	0.133	0.000	0.000	0.000	0.000
53	A	164	TRP	0	-0.004	0.006	43.953	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	165	ASP	-1	-0.791	-0.907	45.779	-6.179	-6.179	0.000	0.000	0.000	0.000
55	A	166	GLN	0	-0.018	-0.001	48.495	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	167	ASP	-1	-0.917	-0.942	49.857	-5.857	-5.857	0.000	0.000	0.000	0.000
57	A	168	ARG	1	0.687	0.819	50.325	6.382	6.382	0.000	0.000	0.000	0.000
58	A	169	GLU	-1	-0.912	-0.959	47.356	-6.658	-6.658	0.000	0.000	0.000	0.000
59	A	170	SER	0	-0.079	-0.064	46.099	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	171	MET	0	-0.006	0.026	40.496	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	172	GLU	-1	-0.808	-0.888	43.190	-6.573	-6.573	0.000	0.000	0.000	0.000
62	A	173	THR	0	-0.005	-0.004	40.366	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	174	VAL	0	-0.019	-0.008	43.023	0.199	0.199	0.000	0.000	0.000	0.000
64	A	175	PRO	0	0.003	-0.006	43.811	-0.134	-0.134	0.000	0.000	0.000	0.000
65	A	176	PHE	0	-0.035	-0.016	43.597	0.048	0.048	0.000	0.000	0.000	0.000
66	A	177	THR	0	0.020	0.002	37.966	-0.194	-0.194	0.000	0.000	0.000	0.000
67	A	178	VAL	0	0.005	-0.016	35.839	0.141	0.141	0.000	0.000	0.000	0.000
68	A	179	GLU	-1	-0.816	-0.880	34.474	-9.001	-9.001	0.000	0.000	0.000	0.000
69	A	180	SER	0	0.025	0.005	38.048	0.075	0.075	0.000	0.000	0.000	0.000
70	A	181	LEU	0	0.020	0.016	41.395	0.173	0.173	0.000	0.000	0.000	0.000
71	A	182	LEU	0	-0.043	-0.017	38.028	0.127	0.127	0.000	0.000	0.000	0.000
72	A	183	GLU	-1	-0.904	-0.934	42.317	-6.904	-6.904	0.000	0.000	0.000	0.000
73	A	184	SER	0	-0.003	-0.029	44.581	0.146	0.146	0.000	0.000	0.000	0.000
74	A	185	SER	0	0.036	0.021	47.201	0.037	0.037	0.000	0.000	0.000	0.000
75	A	186	TYR	0	-0.083	-0.081	50.259	0.049	0.049	0.000	0.000	0.000	0.000
76	A	187	LYS	1	0.794	0.910	46.060	6.755	6.755	0.000	0.000	0.000	0.000
77	A	188	PHE	0	-0.029	-0.003	50.417	0.040	0.040	0.000	0.000	0.000	0.000
78	A	189	GLY	0	0.010	0.016	50.400	-0.167	-0.167	0.000	0.000	0.000	0.000
79	A	190	ASP	-1	-0.884	-0.940	51.922	-5.687	-5.687	0.000	0.000	0.000	0.000
80	A	191	ASP	-1	-0.826	-0.898	53.887	-5.777	-5.777	0.000	0.000	0.000	0.000
81	A	192	VAL	0	-0.118	-0.090	50.107	0.016	0.016	0.000	0.000	0.000	0.000
82	A	193	VAL	0	0.021	0.043	49.303	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	194	LEU	0	0.009	0.011	45.555	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	195	VAL	0	-0.002	-0.005	42.585	0.004	0.004	0.000	0.000	0.000	0.000
85	A	196	GLY	0	0.004	-0.011	39.893	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	197	GLY	0	-0.002	0.007	37.082	0.095	0.095	0.000	0.000	0.000	0.000
87	A	198	LYS	1	0.870	0.929	31.759	9.029	9.029	0.000	0.000	0.000	0.000
88	A	199	SER	0	-0.013	-0.004	29.964	0.028	0.028	0.000	0.000	0.000	0.000
89	A	200	LEU	0	0.002	-0.007	26.161	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	201	THR	0	-0.036	-0.017	25.505	0.063	0.063	0.000	0.000	0.000	0.000
91	A	202	THR	0	-0.027	-0.017	20.851	-0.540	-0.540	0.000	0.000	0.000	0.000
92	A	203	TYR	0	0.079	0.044	18.555	0.345	0.345	0.000	0.000	0.000	0.000
93	A	204	GLY	0	0.105	0.038	16.396	-0.218	-0.218	0.000	0.000	0.000	0.000
94	A	205	LEU	0	-0.050	0.000	12.760	0.060	0.060	0.000	0.000	0.000	0.000
95	A	206	SER	0	-0.062	-0.039	10.294	-0.112	-0.112	0.000	0.000	0.000	0.000
96	A	207	ALA	0	-0.004	-0.009	6.586	-0.213	-0.213	0.000	0.000	0.000	0.000
97	A	208	TYR	0	0.017	0.006	2.763	-0.549	1.627	0.774	-1.048	-1.902	-0.006
98	A	209	SER	0	0.007	-0.006	7.294	1.833	1.833	0.000	0.000	0.000	0.000
99	A	210	GLY	0	0.037	0.028	11.061	1.479	1.479	0.000	0.000	0.000	0.000
100	A	211	LYS	1	0.941	0.972	13.061	19.940	19.940	0.000	0.000	0.000	0.000
101	A	212	VAL	0	-0.007	-0.008	15.000	-0.606	-0.606	0.000	0.000	0.000	0.000
102	A	213	ARG	1	0.920	0.950	11.078	20.187	20.187	0.000	0.000	0.000	0.000
103	A	214	TYR	0	-0.012	0.022	17.537	0.338	0.338	0.000	0.000	0.000	0.000
104	A	215	ILE	0	0.014	0.001	20.106	-0.474	-0.474	0.000	0.000	0.000	0.000
105	A	216	CYS	0	-0.034	-0.012	22.866	0.314	0.314	0.000	0.000	0.000	0.000
106	A	217	SER	0	0.025	-0.001	25.389	-0.199	-0.199	0.000	0.000	0.000	0.000
107	A	218	ALA	0	0.050	0.021	28.230	0.071	0.071	0.000	0.000	0.000	0.000
108	A	219	LEU	0	-0.001	0.006	31.524	0.239	0.239	0.000	0.000	0.000	0.000
109	A	220	GLY	0	0.019	0.018	30.898	0.171	0.171	0.000	0.000	0.000	0.000
110	A	221	CYS	0	-0.044	-0.025	26.316	-0.448	-0.448	0.000	0.000	0.000	0.000
111	A	222	ARG	1	0.943	0.989	25.385	10.697	10.697	0.000	0.000	0.000	0.000
112	A	223	GLN	0	0.061	0.009	21.301	-0.433	-0.433	0.000	0.000	0.000	0.000
113	A	235	ILE	0	-0.005	-0.011	7.778	0.066	0.066	0.000	0.000	0.000	0.000
114	A	236	LEU	0	-0.007	0.004	9.750	-1.810	-1.810	0.000	0.000	0.000	0.000
115	A	237	LEU	0	-0.050	-0.007	11.770	0.639	0.639	0.000	0.000	0.000	0.000
116	A	238	LEU	0	0.044	0.013	14.160	-0.345	-0.345	0.000	0.000	0.000	0.000
117	A	239	GLN	0	0.008	-0.010	17.548	0.686	0.686	0.000	0.000	0.000	0.000
118	A	240	ARG	1	0.782	0.892	21.179	11.536	11.536	0.000	0.000	0.000	0.000
119	A	241	THR	0	-0.003	-0.007	23.736	0.424	0.424	0.000	0.000	0.000	0.000
120	A	242	GLN	0	-0.002	-0.011	27.018	-0.513	-0.513	0.000	0.000	0.000	0.000
121	A	243	LYS	1	0.799	0.885	30.127	9.749	9.749	0.000	0.000	0.000	0.000
122	A	244	THR	0	-0.052	-0.028	33.527	0.030	0.030	0.000	0.000	0.000	0.000
123	A	245	VAL	0	0.073	0.027	36.440	0.091	0.091	0.000	0.000	0.000	0.000
124	A	246	ARG	1	0.878	0.924	38.606	7.666	7.666	0.000	0.000	0.000	0.000
125	A	247	ALA	0	0.067	0.049	43.280	0.061	0.061	0.000	0.000	0.000	0.000
126	A	248	VAL	0	-0.008	-0.007	46.799	0.008	0.008	0.000	0.000	0.000	0.000
127	A	249	GLY	0	0.014	0.001	49.375	0.105	0.105	0.000	0.000	0.000	0.000
128	A	250	PRO	0	0.006	0.017	53.119	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	251	ARG	1	0.926	0.969	54.680	5.240	5.240	0.000	0.000	0.000	0.000
130	A	252	SER	0	-0.034	-0.024	54.002	0.074	0.074	0.000	0.000	0.000	0.000
131	A	253	GLY	0	0.014	0.023	50.859	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	254	ASN	0	-0.024	-0.013	48.853	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	255	GLU	-1	-0.783	-0.881	43.310	-7.256	-7.256	0.000	0.000	0.000	0.000
134	A	256	LYS	1	0.918	0.953	47.685	6.032	6.032	0.000	0.000	0.000	0.000
135	A	257	TRP	0	0.064	0.036	43.967	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	258	ASN	0	-0.061	-0.057	39.720	-0.180	-0.180	0.000	0.000	0.000	0.000
137	A	259	PHE	0	0.058	0.035	37.708	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	260	SER	0	-0.027	-0.014	33.767	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	261	VAL	0	0.027	0.020	31.491	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	262	GLY	0	0.016	0.013	28.579	0.131	0.131	0.000	0.000	0.000	0.000
141	A	263	HIS	0	0.019	0.010	23.750	0.165	0.165	0.000	0.000	0.000	0.000
142	A	264	PHE	0	0.024	0.005	19.831	0.034	0.034	0.000	0.000	0.000	0.000
143	A	265	GLU	-1	-0.810	-0.898	19.201	-15.307	-15.307	0.000	0.000	0.000	0.000
144	A	266	LEU	0	-0.034	0.001	13.479	-0.139	-0.139	0.000	0.000	0.000	0.000
145	A	267	ARG	1	0.879	0.933	14.721	17.231	17.231	0.000	0.000	0.000	0.000
146	A	268	TYR	0	0.088	0.046	10.044	-1.466	-1.466	0.000	0.000	0.000	0.000
147	A	309	VAL	0	0.017	-0.004	14.465	-0.524	-0.524	0.000	0.000	0.000	0.000
148	A	310	ILE	0	0.000	0.007	10.666	0.082	0.082	0.000	0.000	0.000	0.000
149	A	311	LYS	1	0.829	0.887	14.813	16.311	16.311	0.000	0.000	0.000	0.000
150	A	312	VAL	0	-0.004	-0.007	18.473	-0.699	-0.699	0.000	0.000	0.000	0.000
151	A	313	SER	0	-0.033	-0.035	20.724	0.545	0.545	0.000	0.000	0.000	0.000
152	A	314	VAL	0	0.019	0.004	24.415	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	315	ALA	0	0.006	0.008	25.946	0.236	0.236	0.000	0.000	0.000	0.000
154	A	316	ASP	-1	-0.857	-0.895	25.791	-11.238	-11.238	0.000	0.000	0.000	0.000
155	A	317	TRP	0	-0.024	-0.014	24.663	-0.325	-0.325	0.000	0.000	0.000	0.000
156	A	318	LYS	1	0.897	0.943	21.295	13.112	13.112	0.000	0.000	0.000	0.000
157	A	319	VAL	0	-0.026	-0.004	15.752	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	320	MET	0	-0.027	-0.019	15.505	-0.386	-0.386	0.000	0.000	0.000	0.000
159	A	330	GLU	-1	-0.852	-0.913	14.890	-16.338	-16.338	0.000	0.000	0.000	0.000
160	A	331	TRP	0	-0.007	0.037	10.784	0.813	0.813	0.000	0.000	0.000	0.000
161	A	332	GLU	-1	-0.819	-0.919	15.416	-14.058	-14.058	0.000	0.000	0.000	0.000
162	A	333	TYR	0	-0.027	-0.023	15.210	-0.570	-0.570	0.000	0.000	0.000	0.000
163	A	334	GLN	0	-0.027	-0.023	17.839	0.248	0.248	0.000	0.000	0.000	0.000
164	A	335	PHE	0	-0.028	-0.018	16.825	-0.392	-0.392	0.000	0.000	0.000	0.000
165	A	336	CYS	0	0.049	0.024	22.277	0.760	0.760	0.000	0.000	0.000	0.000
166	A	337	THR	0	-0.115	-0.064	24.837	-0.169	-0.169	0.000	0.000	0.000	0.000
167	A	338	PRO	0	0.040	0.015	25.070	-0.486	-0.486	0.000	0.000	0.000	0.000
168	A	339	ILE	0	0.009	0.011	20.564	-0.218	-0.218	0.000	0.000	0.000	0.000
169	A	340	ALA	0	-0.020	-0.003	23.122	0.479	0.479	0.000	0.000	0.000	0.000
170	A	341	SER	0	-0.011	-0.009	20.434	0.468	0.468	0.000	0.000	0.000	0.000
171	A	342	ALA	0	0.034	0.015	17.342	-0.395	-0.395	0.000	0.000	0.000	0.000
172	A	343	TRP	0	-0.044	-0.041	14.033	0.201	0.201	0.000	0.000	0.000	0.000
173	A	344	LEU	0	0.002	0.022	9.897	-1.339	-1.339	0.000	0.000	0.000	0.000
174	A	345	LEU	0	-0.048	-0.029	5.392	1.916	1.916	0.000	0.000	0.000	0.000
175	A	346	LYS	1	0.955	0.931	4.674	35.206	35.257	-0.001	-0.020	-0.030	0.000
176	A	347	ASP	-1	-0.849	-0.897	4.755	-34.868	-34.716	-0.001	-0.012	-0.139	0.000
177	A	348	GLY	0	0.021	0.023	6.291	0.789	0.789	0.000	0.000	0.000	0.000
178	A	349	LYS	1	0.780	0.891	7.068	28.503	28.503	0.000	0.000	0.000	0.000
179	A	350	VAL	0	-0.007	-0.005	9.528	1.445	1.445	0.000	0.000	0.000	0.000
180	A	351	ILE	0	0.050	0.039	12.515	1.515	1.515	0.000	0.000	0.000	0.000
181	A	352	PRO	0	0.023	0.004	14.775	-1.030	-1.030	0.000	0.000	0.000	0.000
182	A	353	ILE	0	-0.008	0.006	15.849	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	354	SER	0	-0.001	-0.002	18.816	0.906	0.906	0.000	0.000	0.000	0.000
184	A	375	VAL	0	0.037	-0.006	40.631	0.045	0.045	0.000	0.000	0.000	0.000
185	A	376	GLU	-1	-0.835	-0.899	39.363	-7.621	-7.621	0.000	0.000	0.000	0.000
186	A	377	ALA	0	0.012	0.003	34.960	-0.093	-0.093	0.000	0.000	0.000	0.000
187	A	378	ALA	0	-0.023	-0.014	35.312	-0.236	-0.236	0.000	0.000	0.000	0.000
188	A	379	ARG	1	0.876	0.928	36.476	7.167	7.167	0.000	0.000	0.000	0.000
189	A	380	GLY	0	0.037	0.020	35.992	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	381	ALA	0	-0.046	-0.023	32.082	-0.237	-0.237	0.000	0.000	0.000	0.000
191	A	382	THR	0	-0.028	-0.028	32.608	-0.212	-0.212	0.000	0.000	0.000	0.000
192	A	383	GLU	-1	-0.848	-0.891	34.344	-8.503	-8.503	0.000	0.000	0.000	0.000
193	A	384	ASN	0	-0.062	-0.035	28.198	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	385	SER	0	-0.094	-0.049	29.862	-0.395	-0.395	0.000	0.000	0.000	0.000
195	A	386	VAL	0	0.010	0.004	30.834	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	387	TYR	0	0.013	0.007	30.159	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	388	LEU	0	0.014	0.006	32.351	0.046	0.046	0.000	0.000	0.000	0.000
198	A	389	GLY	0	0.033	0.024	32.205	-0.137	-0.137	0.000	0.000	0.000	0.000
199	A	390	MET	0	-0.049	-0.027	33.095	0.323	0.323	0.000	0.000	0.000	0.000
200	A	391	TYR	0	0.021	0.011	30.787	-0.307	-0.307	0.000	0.000	0.000	0.000
201	A	392	ARG	1	0.863	0.935	33.525	8.427	8.427	0.000	0.000	0.000	0.000
202	A	393	GLY	0	-0.007	-0.015	35.069	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	394	GLN	0	0.050	0.024	35.068	0.442	0.442	0.000	0.000	0.000	0.000
204	A	395	LEU	0	0.083	0.027	36.250	-0.273	-0.273	0.000	0.000	0.000	0.000
205	A	396	TYR	0	-0.081	-0.043	29.138	0.060	0.060	0.000	0.000	0.000	0.000
206	A	397	LEU	0	0.052	0.030	33.834	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	398	GLN	0	-0.059	-0.051	26.186	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	399	SER	0	0.007	-0.007	28.964	0.256	0.256	0.000	0.000	0.000	0.000
209	A	400	SER	0	-0.016	0.001	27.703	-0.467	-0.467	0.000	0.000	0.000	0.000

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