FMO DATABASE

FMODB ID: 39KGL

Calculation Name: 5SV7-C-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: C

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:

Apendix: None

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2216109.019315
FMO2-HF: Nuclear repulsion	2135667.158733
FMO2-HF: Total energy	-80441.860583
FMO2-MP2: Total energy	-80676.455864

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(C:104:SER)

Summations of interaction energy for fragment #1(C: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.
-31.992	-28.149	21.805	-11.749	-13.899	0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.022

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	C	106	VAL	0	0.072	0.045	3.782	0.144	1.962	-0.034	-0.856	-0.929	0.003
4	C	107	ILE	0	-0.033	-0.021	6.908	0.044	0.044	0.000	0.000	0.000	0.000
5	C	108	ILE	0	0.018	0.016	10.031	0.137	0.137	0.000	0.000	0.000	0.000
6	C	109	SER	0	0.000	0.011	13.649	-0.007	-0.007	0.000	0.000	0.000	0.000
7	C	110	THR	0	0.022	0.001	16.624	0.025	0.025	0.000	0.000	0.000	0.000
8	C	111	LEU	0	0.035	0.008	19.746	0.018	0.018	0.000	0.000	0.000	0.000
9	C	112	ASP	-1	-0.892	-0.979	21.779	-0.147	-0.147	0.000	0.000	0.000	0.000
10	C	113	GLY	0	-0.016	0.001	22.444	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	114	ARG	1	0.780	0.892	19.502	0.222	0.222	0.000	0.000	0.000	0.000
12	C	115	ILE	0	-0.040	-0.015	13.232	0.012	0.012	0.000	0.000	0.000	0.000
13	C	116	ALA	0	0.007	-0.007	13.755	-0.027	-0.027	0.000	0.000	0.000	0.000
14	C	117	ALA	0	0.015	0.014	8.428	0.042	0.042	0.000	0.000	0.000	0.000
15	C	118	LEU	0	-0.019	-0.019	8.754	0.043	0.043	0.000	0.000	0.000	0.000
16	C	119	ASP	-1	-0.860	-0.928	4.855	-3.851	-3.811	-0.001	-0.008	-0.030	0.000
17	C	120	PRO	0	-0.086	-0.021	4.163	-2.991	-3.037	-0.001	-0.052	0.099	0.000
18	C	121	GLU	-1	-0.940	-0.978	2.324	2.252	3.680	1.858	-1.079	-2.207	-0.001
19	C	122	ASN	0	-0.025	-0.017	3.492	1.500	1.805	0.021	-0.092	-0.234	0.000
20	C	123	HIS	0	-0.060	-0.023	7.307	0.059	0.059	0.000	0.000	0.000	0.000
21	C	124	GLY	0	0.196	0.101	7.878	0.280	0.280	0.000	0.000	0.000	0.000
22	C	125	LYS	1	0.884	0.934	9.326	1.335	1.335	0.000	0.000	0.000	0.000
23	C	126	LYS	1	0.889	0.920	10.117	0.225	0.225	0.000	0.000	0.000	0.000
24	C	127	GLN	0	-0.005	0.001	6.196	0.576	0.576	0.000	0.000	0.000	0.000
25	C	128	TRP	0	0.013	-0.002	8.672	0.180	0.180	0.000	0.000	0.000	0.000
26	C	129	ASP	-1	-0.843	-0.916	13.096	-0.417	-0.417	0.000	0.000	0.000	0.000
27	C	130	LEU	0	-0.019	0.021	15.649	0.030	0.030	0.000	0.000	0.000	0.000
28	C	131	ASP	-1	-0.843	-0.919	17.929	-0.136	-0.136	0.000	0.000	0.000	0.000
29	C	132	VAL	0	-0.004	0.001	20.869	0.013	0.013	0.000	0.000	0.000	0.000
30	C	133	GLY	0	-0.007	0.010	23.279	0.001	0.001	0.000	0.000	0.000	0.000
31	C	134	SER	0	-0.053	-0.051	26.437	0.008	0.008	0.000	0.000	0.000	0.000
32	C	135	GLY	0	0.054	0.017	27.004	0.003	0.003	0.000	0.000	0.000	0.000
33	C	136	SER	0	-0.006	0.019	25.643	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	137	LEU	0	-0.003	0.002	20.842	0.009	0.009	0.000	0.000	0.000	0.000
35	C	138	VAL	0	0.020	0.005	25.551	0.012	0.012	0.000	0.000	0.000	0.000
36	C	139	SER	0	-0.087	-0.029	28.885	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	140	SER	0	0.044	-0.006	32.558	0.007	0.007	0.000	0.000	0.000	0.000
38	C	141	SER	0	-0.079	-0.025	35.735	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	142	LEU	0	0.061	0.049	38.529	0.000	0.000	0.000	0.000	0.000	0.000
40	C	151	LYS	1	0.986	0.986	45.005	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	152	MET	0	-0.058	-0.021	39.815	0.000	0.000	0.000	0.000	0.000	0.000
42	C	153	ILE	0	-0.009	-0.016	38.966	0.003	0.003	0.000	0.000	0.000	0.000
43	C	154	ILE	0	-0.020	-0.021	34.507	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	155	PRO	0	-0.020	-0.005	31.887	0.005	0.005	0.000	0.000	0.000	0.000
45	C	156	SER	0	-0.005	-0.033	28.611	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	157	LEU	0	0.006	-0.004	23.165	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	158	ASP	-1	-0.852	-0.868	26.355	0.085	0.085	0.000	0.000	0.000	0.000
48	C	159	GLY	0	-0.033	-0.026	28.276	0.005	0.005	0.000	0.000	0.000	0.000
49	C	160	ALA	0	0.047	0.004	31.009	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	161	LEU	0	-0.005	0.002	33.493	-0.005	-0.005	0.000	0.000	0.000	0.000
51	C	162	PHE	0	0.013	0.019	32.671	0.003	0.003	0.000	0.000	0.000	0.000
52	C	163	GLN	0	-0.005	0.002	37.613	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	164	TRP	0	0.024	0.014	38.786	0.002	0.002	0.000	0.000	0.000	0.000
54	C	165	ASP	-1	-0.821	-0.910	41.336	0.007	0.007	0.000	0.000	0.000	0.000
55	C	166	GLN	0	0.001	0.003	42.521	0.003	0.003	0.000	0.000	0.000	0.000
56	C	167	ASP	-1	-0.929	-0.956	44.964	0.005	0.005	0.000	0.000	0.000	0.000
57	C	168	ARG	1	0.758	0.866	45.230	-0.016	-0.016	0.000	0.000	0.000	0.000
58	C	169	GLU	-1	-0.894	-0.945	43.421	0.016	0.016	0.000	0.000	0.000	0.000
59	C	170	SER	0	-0.098	-0.067	41.636	0.001	0.001	0.000	0.000	0.000	0.000
60	C	171	MET	0	-0.036	-0.015	35.919	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	172	GLU	-1	-0.826	-0.878	39.431	0.036	0.036	0.000	0.000	0.000	0.000
62	C	173	THR	0	-0.039	-0.024	36.850	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	174	VAL	0	-0.019	-0.019	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	175	PRO	0	-0.014	-0.016	39.718	0.003	0.003	0.000	0.000	0.000	0.000
65	C	176	PHE	0	-0.012	-0.005	39.933	0.001	0.001	0.000	0.000	0.000	0.000
66	C	177	THR	0	0.052	0.019	34.373	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	178	VAL	0	-0.036	-0.032	33.279	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	179	GLU	-1	-0.788	-0.882	31.260	0.068	0.068	0.000	0.000	0.000	0.000
69	C	180	SER	0	0.085	0.047	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	181	LEU	0	-0.012	-0.004	38.474	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	182	LEU	0	-0.082	-0.022	35.367	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	183	GLU	-1	-0.980	-0.971	39.878	0.045	0.045	0.000	0.000	0.000	0.000
73	C	184	SER	0	-0.037	-0.013	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	192	VAL	0	-0.060	-0.040	46.344	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	193	VAL	0	0.020	0.019	46.924	0.002	0.002	0.000	0.000	0.000	0.000
76	C	194	LEU	0	0.014	0.020	42.329	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	195	VAL	0	-0.002	0.006	40.512	0.002	0.002	0.000	0.000	0.000	0.000
78	C	196	GLY	0	0.028	-0.007	37.609	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	197	GLY	0	0.005	0.006	35.254	0.000	0.000	0.000	0.000	0.000	0.000
80	C	198	LYS	1	0.831	0.903	29.331	-0.081	-0.081	0.000	0.000	0.000	0.000
81	C	199	SER	0	-0.036	-0.014	28.371	0.001	0.001	0.000	0.000	0.000	0.000
82	C	200	LEU	0	0.028	-0.009	24.262	0.005	0.005	0.000	0.000	0.000	0.000
83	C	201	THR	0	-0.013	0.006	23.621	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	202	THR	0	-0.015	0.004	19.380	0.016	0.016	0.000	0.000	0.000	0.000
85	C	203	TYR	0	0.013	-0.006	18.341	-0.024	-0.024	0.000	0.000	0.000	0.000
86	C	204	GLY	0	0.024	0.023	16.429	0.039	0.039	0.000	0.000	0.000	0.000
87	C	205	LEU	0	0.031	0.038	11.693	-0.068	-0.068	0.000	0.000	0.000	0.000
88	C	206	SER	0	0.009	0.005	11.788	0.115	0.115	0.000	0.000	0.000	0.000
89	C	207	ALA	0	0.012	-0.005	6.589	-0.181	-0.181	0.000	0.000	0.000	0.000
90	C	208	TYR	0	0.011	0.015	2.511	-8.819	-6.592	1.741	-1.884	-2.084	0.017
91	C	209	SER	0	-0.096	-0.045	7.727	0.054	0.054	0.000	0.000	0.000	0.000
92	C	210	GLY	0	0.076	0.038	10.538	-0.021	-0.021	0.000	0.000	0.000	0.000
93	C	211	LYS	1	0.944	0.955	12.386	0.296	0.296	0.000	0.000	0.000	0.000
94	C	212	VAL	0	0.010	-0.003	15.667	0.044	0.044	0.000	0.000	0.000	0.000
95	C	213	ARG	1	0.910	0.945	14.796	-0.079	-0.079	0.000	0.000	0.000	0.000
96	C	214	TYR	0	-0.002	-0.008	18.090	-0.015	-0.015	0.000	0.000	0.000	0.000
97	C	215	ILE	0	0.011	-0.001	20.511	0.001	0.001	0.000	0.000	0.000	0.000
98	C	216	CYS	0	-0.045	-0.004	23.071	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	217	SER	0	0.068	0.034	25.200	0.009	0.009	0.000	0.000	0.000	0.000
100	C	218	ALA	0	0.053	0.022	27.473	0.003	0.003	0.000	0.000	0.000	0.000
101	C	219	LEU	0	-0.027	-0.003	30.791	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	220	GLY	0	0.043	0.028	30.692	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	222	ARG	1	0.874	0.926	25.405	-0.025	-0.025	0.000	0.000	0.000	0.000
104	C	223	GLN	0	0.016	-0.011	23.439	0.009	0.009	0.000	0.000	0.000	0.000
105	C	224	TRP	0	0.010	0.025	20.959	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	236	LEU	0	-0.015	-0.013	8.201	0.072	0.072	0.000	0.000	0.000	0.000
107	C	237	LEU	0	-0.063	-0.033	11.703	-0.119	-0.119	0.000	0.000	0.000	0.000
108	C	238	LEU	0	0.021	0.001	12.542	0.030	0.030	0.000	0.000	0.000	0.000
109	C	239	GLN	0	-0.037	-0.023	16.179	-0.039	-0.039	0.000	0.000	0.000	0.000
110	C	240	ARG	1	0.876	0.947	19.267	0.003	0.003	0.000	0.000	0.000	0.000
111	C	241	THR	0	-0.016	0.004	21.628	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	242	GLN	0	0.038	0.012	24.697	-0.011	-0.011	0.000	0.000	0.000	0.000
113	C	243	LYS	1	0.814	0.908	27.563	-0.067	-0.067	0.000	0.000	0.000	0.000
114	C	244	THR	0	-0.020	-0.017	31.020	-0.007	-0.007	0.000	0.000	0.000	0.000
115	C	245	VAL	0	0.059	0.021	33.825	0.003	0.003	0.000	0.000	0.000	0.000
116	C	246	ARG	1	0.887	0.936	35.819	0.000	0.000	0.000	0.000	0.000	0.000
117	C	247	ALA	0	0.056	0.036	40.366	0.003	0.003	0.000	0.000	0.000	0.000
118	C	248	VAL	0	0.017	-0.007	43.859	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	249	GLY	0	-0.054	-0.036	46.639	0.002	0.002	0.000	0.000	0.000	0.000
120	C	250	PRO	0	0.005	-0.003	50.335	0.000	0.000	0.000	0.000	0.000	0.000
121	C	251	ARG	1	0.957	0.977	52.144	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	252	SER	0	0.003	0.009	52.245	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	253	GLY	0	0.042	0.038	49.333	0.001	0.001	0.000	0.000	0.000	0.000
124	C	254	ASN	0	-0.066	-0.049	47.569	0.000	0.000	0.000	0.000	0.000	0.000
125	C	255	GLU	-1	-0.851	-0.907	43.579	-0.007	-0.007	0.000	0.000	0.000	0.000
126	C	256	LYS	1	0.880	0.935	45.612	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	257	TRP	0	0.072	0.033	39.960	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	258	ASN	0	-0.039	-0.031	36.729	0.001	0.001	0.000	0.000	0.000	0.000
129	C	259	PHE	0	0.078	0.028	34.719	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	260	SER	0	-0.027	-0.004	30.950	0.006	0.006	0.000	0.000	0.000	0.000
131	C	261	VAL	0	0.016	0.020	28.552	-0.007	-0.007	0.000	0.000	0.000	0.000
132	C	262	GLY	0	0.027	0.007	25.750	0.005	0.005	0.000	0.000	0.000	0.000
133	C	263	HIS	0	-0.008	0.012	21.225	-0.007	-0.007	0.000	0.000	0.000	0.000
134	C	264	PHE	0	0.014	-0.005	16.890	0.001	0.001	0.000	0.000	0.000	0.000
135	C	265	GLU	-1	-0.855	-0.912	16.369	0.233	0.233	0.000	0.000	0.000	0.000
136	C	266	LEU	0	0.027	0.010	10.368	-0.015	-0.015	0.000	0.000	0.000	0.000
137	C	267	ARG	1	0.855	0.925	12.016	-0.341	-0.341	0.000	0.000	0.000	0.000
138	C	268	TYR	0	0.006	-0.006	5.468	-0.121	-0.121	0.000	0.000	0.000	0.000
139	C	269	ILE	0	0.011	0.032	9.932	-0.069	-0.069	0.000	0.000	0.000	0.000
140	C	309	VAL	0	-0.037	-0.031	8.899	0.027	0.027	0.000	0.000	0.000	0.000
141	C	310	ILE	0	0.049	0.029	7.012	-0.181	-0.181	0.000	0.000	0.000	0.000
142	C	311	LYS	1	0.970	0.972	9.757	-0.139	-0.139	0.000	0.000	0.000	0.000
143	C	312	VAL	0	0.032	0.028	13.223	-0.098	-0.098	0.000	0.000	0.000	0.000
144	C	313	SER	0	0.002	0.017	15.620	0.044	0.044	0.000	0.000	0.000	0.000
145	C	314	VAL	0	0.040	0.016	19.301	-0.014	-0.014	0.000	0.000	0.000	0.000
146	C	315	ALA	0	-0.002	0.008	20.495	-0.013	-0.013	0.000	0.000	0.000	0.000
147	C	316	ASP	-1	-0.842	-0.919	21.010	-0.131	-0.131	0.000	0.000	0.000	0.000
148	C	317	TRP	0	-0.038	-0.008	19.886	-0.015	-0.015	0.000	0.000	0.000	0.000
149	C	318	LYS	1	0.843	0.912	16.605	0.131	0.131	0.000	0.000	0.000	0.000
150	C	319	VAL	0	-0.069	-0.025	10.626	0.048	0.048	0.000	0.000	0.000	0.000
151	C	320	MET	0	0.002	-0.015	13.161	-0.024	-0.024	0.000	0.000	0.000	0.000
152	C	321	ALA	0	0.021	0.017	9.812	-0.027	-0.027	0.000	0.000	0.000	0.000
153	C	330	GLU	-1	-0.988	-0.992	11.627	-0.264	-0.264	0.000	0.000	0.000	0.000
154	C	331	TRP	0	0.018	0.004	7.594	0.004	0.004	0.000	0.000	0.000	0.000
155	C	332	GLU	-1	-0.812	-0.920	13.457	-0.178	-0.178	0.000	0.000	0.000	0.000
156	C	333	TYR	0	-0.046	-0.019	13.267	-0.052	-0.052	0.000	0.000	0.000	0.000
157	C	334	GLN	0	-0.018	-0.025	15.115	0.011	0.011	0.000	0.000	0.000	0.000
158	C	335	PHE	0	-0.040	-0.031	13.232	-0.019	-0.019	0.000	0.000	0.000	0.000
159	C	336	CYS	0	-0.028	-0.011	19.098	0.030	0.030	0.000	0.000	0.000	0.000
160	C	337	THR	0	-0.028	-0.010	22.573	-0.009	-0.009	0.000	0.000	0.000	0.000
161	C	338	PRO	0	0.033	0.024	21.543	-0.017	-0.017	0.000	0.000	0.000	0.000
162	C	339	ILE	0	0.004	-0.012	15.605	0.005	0.005	0.000	0.000	0.000	0.000
163	C	340	ALA	0	-0.001	0.002	18.661	0.020	0.020	0.000	0.000	0.000	0.000
164	C	341	SER	0	-0.039	-0.016	15.670	0.030	0.030	0.000	0.000	0.000	0.000
165	C	342	ALA	0	0.035	0.004	12.376	-0.065	-0.065	0.000	0.000	0.000	0.000
166	C	343	TRP	0	0.002	-0.005	9.874	0.140	0.140	0.000	0.000	0.000	0.000
167	C	344	LEU	0	0.013	0.018	5.593	-0.293	-0.293	0.000	0.000	0.000	0.000
168	C	345	LEU	0	-0.066	-0.040	3.140	-1.018	0.519	0.124	-0.767	-0.894	0.003
169	C	346	LYS	1	0.969	0.952	1.851	-21.387	-24.622	18.052	-7.509	-7.307	0.004
170	C	347	ASP	-1	-0.845	-0.886	3.098	1.568	1.235	0.046	0.502	-0.216	-0.001
171	C	348	GLY	0	-0.011	-0.007	4.860	0.653	0.755	-0.001	-0.004	-0.097	0.000
172	C	349	LYS	1	0.856	0.918	6.529	-1.729	-1.729	0.000	0.000	0.000	0.000
173	C	350	VAL	0	0.003	0.000	6.274	0.437	0.437	0.000	0.000	0.000	0.000
174	C	351	ILE	0	-0.008	0.000	7.328	-0.173	-0.173	0.000	0.000	0.000	0.000
175	C	352	PRO	0	0.011	0.011	9.551	-0.022	-0.022	0.000	0.000	0.000	0.000
176	C	353	ILE	0	-0.042	-0.023	11.525	0.037	0.037	0.000	0.000	0.000	0.000
177	C	354	SER	0	0.035	0.029	14.123	-0.082	-0.082	0.000	0.000	0.000	0.000
178	C	374	ILE	0	0.066	0.035	34.781	0.000	0.000	0.000	0.000	0.000	0.000
179	C	375	VAL	0	0.033	-0.015	35.307	0.004	0.004	0.000	0.000	0.000	0.000
180	C	376	GLU	-1	-0.789	-0.884	36.238	0.056	0.056	0.000	0.000	0.000	0.000
181	C	377	ALA	0	-0.003	-0.001	31.740	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	378	ALA	0	-0.051	-0.024	31.581	0.005	0.005	0.000	0.000	0.000	0.000
183	C	379	ARG	1	0.812	0.889	32.499	-0.053	-0.053	0.000	0.000	0.000	0.000
184	C	380	GLY	0	0.055	0.039	31.577	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	381	ALA	0	-0.061	-0.032	28.003	0.000	0.000	0.000	0.000	0.000	0.000
186	C	382	THR	0	-0.037	-0.006	28.490	0.003	0.003	0.000	0.000	0.000	0.000
187	C	383	GLU	-1	-0.852	-0.924	30.647	0.052	0.052	0.000	0.000	0.000	0.000
188	C	384	ASN	0	-0.015	-0.004	24.625	-0.013	-0.013	0.000	0.000	0.000	0.000
189	C	385	SER	0	-0.035	-0.028	25.747	0.011	0.011	0.000	0.000	0.000	0.000
190	C	386	VAL	0	-0.024	-0.009	26.052	0.003	0.003	0.000	0.000	0.000	0.000
191	C	387	TYR	0	-0.003	0.007	25.645	-0.006	-0.006	0.000	0.000	0.000	0.000
192	C	388	LEU	0	-0.010	-0.004	27.635	0.002	0.002	0.000	0.000	0.000	0.000
193	C	389	GLY	0	0.031	0.020	27.883	-0.006	-0.006	0.000	0.000	0.000	0.000
194	C	390	MET	0	-0.023	-0.023	28.388	0.005	0.005	0.000	0.000	0.000	0.000
195	C	391	TYR	0	0.023	0.043	27.422	-0.015	-0.015	0.000	0.000	0.000	0.000
196	C	392	ARG	1	0.880	0.947	28.529	0.091	0.091	0.000	0.000	0.000	0.000
197	C	393	GLY	0	0.026	-0.010	31.173	-0.006	-0.006	0.000	0.000	0.000	0.000
198	C	394	GLN	0	-0.012	-0.019	32.513	0.004	0.004	0.000	0.000	0.000	0.000
199	C	395	LEU	0	0.095	0.044	32.109	-0.005	-0.005	0.000	0.000	0.000	0.000
200	C	396	TYR	0	-0.058	-0.029	25.480	0.002	0.002	0.000	0.000	0.000	0.000
201	C	397	LEU	0	0.048	0.023	29.601	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	398	GLN	0	0.011	-0.007	22.003	0.003	0.003	0.000	0.000	0.000	0.000
203	C	399	SER	0	0.019	0.006	24.954	0.002	0.002	0.000	0.000	0.000	0.000
204	C	400	SER	0	-0.019	-0.015	22.703	0.008	0.008	0.000	0.000	0.000	0.000
205	C	401	VAL	0	-0.047	0.003	20.556	0.024	0.024	0.000	0.000	0.000	0.000

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