FMO DATABASE

FMODB ID: 85GKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2318803.981918
FMO2-HF: Nuclear repulsion	2235185.07823
FMO2-HF: Total energy	-83618.903689
FMO2-MP2: Total energy	-83862.848856

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.
-18.356	-15.804	11.132	-6.985	-6.697	-0.036

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 : -0.034 / q_NPA : -0.046

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	-0.033	-0.018	3.831	-0.857	0.162	-0.013	-0.595	-0.410	0.002
4	D	107	ILE	0	-0.043	-0.008	6.886	0.748	0.748	0.000	0.000	0.000	0.000
5	D	108	ILE	0	0.018	-0.008	9.742	-0.093	-0.093	0.000	0.000	0.000	0.000
6	D	109	SER	0	-0.028	0.006	13.239	0.141	0.141	0.000	0.000	0.000	0.000
7	D	110	THR	0	0.031	0.013	16.225	-0.068	-0.068	0.000	0.000	0.000	0.000
8	D	111	LEU	0	0.026	0.013	19.114	0.051	0.051	0.000	0.000	0.000	0.000
9	D	112	ASP	-1	-0.843	-0.924	21.637	-0.208	-0.208	0.000	0.000	0.000	0.000
10	D	113	GLY	0	-0.043	-0.026	21.884	0.023	0.023	0.000	0.000	0.000	0.000
11	D	114	ARG	1	0.764	0.840	16.886	0.194	0.194	0.000	0.000	0.000	0.000
12	D	115	ILE	0	-0.025	-0.024	12.426	-0.031	-0.031	0.000	0.000	0.000	0.000
13	D	116	ALA	0	-0.033	-0.030	12.900	0.070	0.070	0.000	0.000	0.000	0.000
14	D	117	ALA	0	0.003	0.004	7.453	-0.130	-0.130	0.000	0.000	0.000	0.000
15	D	118	LEU	0	-0.015	-0.002	8.550	0.267	0.267	0.000	0.000	0.000	0.000
16	D	119	ASP	-1	-0.785	-0.884	4.454	-2.471	-2.408	-0.001	-0.014	-0.049	0.000
17	D	120	PRO	0	-0.030	-0.013	3.867	1.077	1.278	0.001	-0.045	-0.156	0.000
18	D	121	GLU	-1	-0.936	-0.969	3.287	-10.750	-8.474	0.096	-1.240	-1.133	-0.010
19	D	122	ASN	0	-0.045	-0.027	6.821	0.885	0.885	0.000	0.000	0.000	0.000
20	D	123	HIS	0	0.057	0.028	9.532	0.168	0.168	0.000	0.000	0.000	0.000
21	D	124	GLY	0	-0.054	-0.032	10.580	-0.027	-0.027	0.000	0.000	0.000	0.000
22	D	125	LYS	1	0.901	0.964	9.649	0.336	0.336	0.000	0.000	0.000	0.000
23	D	126	LYS	1	0.873	0.933	9.523	0.135	0.135	0.000	0.000	0.000	0.000
24	D	127	GLN	0	-0.026	-0.027	5.389	0.548	0.548	0.000	0.000	0.000	0.000
25	D	128	TRP	0	-0.051	-0.015	7.231	-0.105	-0.105	0.000	0.000	0.000	0.000
26	D	129	ASP	-1	-0.794	-0.895	11.382	-0.278	-0.278	0.000	0.000	0.000	0.000
27	D	130	LEU	0	-0.028	0.012	13.953	0.056	0.056	0.000	0.000	0.000	0.000
28	D	131	ASP	-1	-0.749	-0.835	16.000	-0.113	-0.113	0.000	0.000	0.000	0.000
29	D	132	VAL	0	-0.034	-0.017	19.757	0.032	0.032	0.000	0.000	0.000	0.000
30	D	133	GLY	0	0.069	0.025	21.251	-0.018	-0.018	0.000	0.000	0.000	0.000
31	D	134	SER	0	-0.098	-0.057	24.063	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	135	GLY	0	0.032	0.024	25.388	-0.009	-0.009	0.000	0.000	0.000	0.000
33	D	136	SER	0	-0.019	-0.002	25.170	-0.011	-0.011	0.000	0.000	0.000	0.000
34	D	137	LEU	0	-0.012	0.004	21.669	0.017	0.017	0.000	0.000	0.000	0.000
35	D	138	VAL	0	0.001	0.009	25.975	0.015	0.015	0.000	0.000	0.000	0.000
36	D	139	SER	0	-0.049	-0.018	28.883	0.001	0.001	0.000	0.000	0.000	0.000
37	D	140	SER	0	-0.016	-0.035	32.227	0.001	0.001	0.000	0.000	0.000	0.000
38	D	141	SER	0	-0.060	0.022	35.423	-0.005	-0.005	0.000	0.000	0.000	0.000
39	D	142	LEU	0	0.062	0.041	36.318	0.007	0.007	0.000	0.000	0.000	0.000
40	D	151	LYS	1	0.764	0.842	44.299	0.084	0.084	0.000	0.000	0.000	0.000
41	D	152	MET	0	-0.015	-0.009	37.824	0.002	0.002	0.000	0.000	0.000	0.000
42	D	153	ILE	0	0.000	0.020	38.358	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	154	ILE	0	0.009	-0.006	33.396	0.000	0.000	0.000	0.000	0.000	0.000
44	D	155	PRO	0	-0.009	0.013	31.927	0.002	0.002	0.000	0.000	0.000	0.000
45	D	156	SER	0	-0.002	-0.009	27.952	-0.019	-0.019	0.000	0.000	0.000	0.000
46	D	157	LEU	0	0.008	-0.015	23.311	0.015	0.015	0.000	0.000	0.000	0.000
47	D	158	ASP	-1	-0.863	-0.908	25.047	-0.111	-0.111	0.000	0.000	0.000	0.000
48	D	159	GLY	0	-0.022	-0.040	26.570	0.023	0.023	0.000	0.000	0.000	0.000
49	D	160	ALA	0	0.024	0.041	30.359	0.009	0.009	0.000	0.000	0.000	0.000
50	D	161	LEU	0	-0.006	-0.014	32.843	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	162	PHE	0	0.010	-0.006	31.896	0.000	0.000	0.000	0.000	0.000	0.000
52	D	163	GLN	0	-0.057	-0.009	37.029	0.004	0.004	0.000	0.000	0.000	0.000
53	D	164	TRP	0	0.039	0.010	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	165	ASP	-1	-0.802	-0.898	40.964	-0.078	-0.078	0.000	0.000	0.000	0.000
55	D	166	GLN	0	0.013	0.016	44.058	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	167	ASP	-1	-0.832	-0.888	45.063	-0.082	-0.082	0.000	0.000	0.000	0.000
57	D	168	ARG	1	0.762	0.849	46.293	0.082	0.082	0.000	0.000	0.000	0.000
58	D	169	GLU	-1	-0.911	-0.961	41.842	-0.134	-0.134	0.000	0.000	0.000	0.000
59	D	170	SER	0	0.005	0.031	41.632	-0.007	-0.007	0.000	0.000	0.000	0.000
60	D	171	MET	0	-0.059	-0.031	35.413	0.005	0.005	0.000	0.000	0.000	0.000
61	D	172	GLU	-1	-0.831	-0.906	39.109	-0.095	-0.095	0.000	0.000	0.000	0.000
62	D	173	THR	0	-0.004	-0.011	38.467	-0.006	-0.006	0.000	0.000	0.000	0.000
63	D	174	VAL	0	-0.018	0.002	38.831	0.006	0.006	0.000	0.000	0.000	0.000
64	D	175	PRO	0	-0.021	-0.005	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	176	PHE	0	0.025	-0.003	39.409	0.006	0.006	0.000	0.000	0.000	0.000
66	D	177	THR	0	0.012	-0.009	33.317	-0.009	-0.009	0.000	0.000	0.000	0.000
67	D	178	VAL	0	0.037	0.019	33.076	0.007	0.007	0.000	0.000	0.000	0.000
68	D	179	GLU	-1	-0.786	-0.901	31.332	-0.021	-0.021	0.000	0.000	0.000	0.000
69	D	180	SER	0	-0.022	0.005	35.129	0.003	0.003	0.000	0.000	0.000	0.000
70	D	181	LEU	0	0.017	0.006	38.015	0.003	0.003	0.000	0.000	0.000	0.000
71	D	182	LEU	0	-0.066	-0.022	35.670	0.005	0.005	0.000	0.000	0.000	0.000
72	D	183	GLU	-1	-0.957	-0.964	38.644	-0.008	-0.008	0.000	0.000	0.000	0.000
73	D	184	SER	0	-0.004	-0.007	41.711	-0.004	-0.004	0.000	0.000	0.000	0.000
74	D	185	SER	0	-0.067	-0.042	42.881	-0.004	-0.004	0.000	0.000	0.000	0.000
75	D	186	TYR	0	-0.040	-0.024	42.779	0.001	0.001	0.000	0.000	0.000	0.000
76	D	187	LYS	1	0.851	0.928	47.599	0.030	0.030	0.000	0.000	0.000	0.000
77	D	188	PHE	0	0.025	-0.003	46.826	0.001	0.001	0.000	0.000	0.000	0.000
78	D	189	GLY	0	-0.016	0.001	49.952	0.002	0.002	0.000	0.000	0.000	0.000
79	D	190	ASP	-1	-0.907	-0.950	51.143	-0.024	-0.024	0.000	0.000	0.000	0.000
80	D	191	ASP	-1	-0.878	-0.931	51.943	-0.026	-0.026	0.000	0.000	0.000	0.000
81	D	192	VAL	0	-0.060	-0.035	47.584	0.002	0.002	0.000	0.000	0.000	0.000
82	D	193	VAL	0	-0.040	-0.018	46.689	0.001	0.001	0.000	0.000	0.000	0.000
83	D	194	LEU	0	0.026	0.006	42.248	-0.003	-0.003	0.000	0.000	0.000	0.000
84	D	195	VAL	0	-0.024	-0.016	39.889	0.006	0.006	0.000	0.000	0.000	0.000
85	D	196	GLY	0	0.039	0.001	37.095	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	197	GLY	0	0.026	0.003	34.874	0.007	0.007	0.000	0.000	0.000	0.000
87	D	198	LYS	1	0.840	0.940	28.601	-0.009	-0.009	0.000	0.000	0.000	0.000
88	D	199	SER	0	-0.023	-0.007	28.589	0.018	0.018	0.000	0.000	0.000	0.000
89	D	200	LEU	0	0.036	-0.006	24.884	-0.017	-0.017	0.000	0.000	0.000	0.000
90	D	201	THR	0	-0.022	0.009	22.611	0.027	0.027	0.000	0.000	0.000	0.000
91	D	202	THR	0	0.035	0.008	18.335	-0.025	-0.025	0.000	0.000	0.000	0.000
92	D	203	TYR	0	-0.022	-0.013	17.199	0.000	0.000	0.000	0.000	0.000	0.000
93	D	204	GLY	0	0.025	0.030	15.603	0.034	0.034	0.000	0.000	0.000	0.000
94	D	205	LEU	0	-0.002	-0.013	11.499	-0.065	-0.065	0.000	0.000	0.000	0.000
95	D	206	SER	0	0.020	-0.013	11.063	0.050	0.050	0.000	0.000	0.000	0.000
96	D	207	ALA	0	-0.023	0.017	5.994	0.346	0.346	0.000	0.000	0.000	0.000
97	D	208	TYR	0	0.013	0.027	3.853	-0.799	-0.468	0.006	-0.075	-0.263	0.000
98	D	209	SER	0	0.033	0.015	7.481	0.138	0.138	0.000	0.000	0.000	0.000
99	D	210	GLY	0	0.035	-0.025	9.800	-0.007	-0.007	0.000	0.000	0.000	0.000
100	D	211	LYS	1	1.020	0.974	10.816	-0.648	-0.648	0.000	0.000	0.000	0.000
101	D	212	VAL	0	-0.020	0.016	14.255	0.093	0.093	0.000	0.000	0.000	0.000
102	D	213	ARG	1	0.901	0.979	14.941	-0.733	-0.733	0.000	0.000	0.000	0.000
103	D	214	TYR	0	0.054	0.019	17.605	-0.024	-0.024	0.000	0.000	0.000	0.000
104	D	215	ILE	0	-0.036	-0.045	19.304	0.002	0.002	0.000	0.000	0.000	0.000
105	D	216	CYS	0	-0.055	0.012	21.760	-0.026	-0.026	0.000	0.000	0.000	0.000
106	D	217	SER	0	0.032	-0.005	23.750	0.002	0.002	0.000	0.000	0.000	0.000
107	D	218	ALA	0	0.039	0.031	26.869	0.009	0.009	0.000	0.000	0.000	0.000
108	D	219	LEU	0	0.006	0.004	29.853	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	220	GLY	0	0.025	0.009	29.974	0.000	0.000	0.000	0.000	0.000	0.000
110	D	221	CYS	0	-0.019	-0.018	26.038	0.008	0.008	0.000	0.000	0.000	0.000
111	D	222	ARG	1	0.894	0.963	24.716	-0.186	-0.186	0.000	0.000	0.000	0.000
112	D	223	GLN	0	0.010	-0.004	21.159	0.047	0.047	0.000	0.000	0.000	0.000
113	D	224	TRP	0	-0.001	-0.007	20.602	-0.031	-0.031	0.000	0.000	0.000	0.000
114	D	225	ASP	-1	-0.939	-0.963	21.048	0.445	0.445	0.000	0.000	0.000	0.000
115	D	235	ILE	0	-0.012	-0.008	8.444	-0.109	-0.109	0.000	0.000	0.000	0.000
116	D	236	LEU	0	-0.020	-0.013	7.506	0.223	0.223	0.000	0.000	0.000	0.000
117	D	237	LEU	0	-0.077	-0.042	10.629	-0.133	-0.133	0.000	0.000	0.000	0.000
118	D	238	LEU	0	0.030	0.009	12.979	-0.065	-0.065	0.000	0.000	0.000	0.000
119	D	239	GLN	0	-0.001	0.018	15.401	-0.005	-0.005	0.000	0.000	0.000	0.000
120	D	240	ARG	1	0.843	0.942	18.951	0.001	0.001	0.000	0.000	0.000	0.000
121	D	241	THR	0	0.019	-0.014	21.414	0.025	0.025	0.000	0.000	0.000	0.000
122	D	242	GLN	0	0.009	0.003	24.672	-0.024	-0.024	0.000	0.000	0.000	0.000
123	D	243	LYS	1	0.863	0.946	27.631	0.081	0.081	0.000	0.000	0.000	0.000
124	D	244	THR	0	-0.034	-0.009	30.912	-0.008	-0.008	0.000	0.000	0.000	0.000
125	D	245	VAL	0	0.060	0.028	34.002	0.003	0.003	0.000	0.000	0.000	0.000
126	D	246	ARG	1	0.829	0.922	35.951	0.021	0.021	0.000	0.000	0.000	0.000
127	D	247	ALA	0	0.065	0.046	40.195	0.003	0.003	0.000	0.000	0.000	0.000
128	D	248	VAL	0	-0.022	-0.007	43.807	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	249	GLY	0	0.077	0.044	46.373	0.000	0.000	0.000	0.000	0.000	0.000
130	D	250	PRO	0	-0.029	0.008	50.087	0.000	0.000	0.000	0.000	0.000	0.000
131	D	251	ARG	1	0.967	0.979	53.001	0.006	0.006	0.000	0.000	0.000	0.000
132	D	252	SER	0	-0.025	-0.021	52.062	0.002	0.002	0.000	0.000	0.000	0.000
133	D	253	GLY	0	0.043	0.026	48.519	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	254	ASN	0	-0.048	-0.025	47.381	0.002	0.002	0.000	0.000	0.000	0.000
135	D	255	GLU	-1	-0.811	-0.917	40.725	-0.039	-0.039	0.000	0.000	0.000	0.000
136	D	256	LYS	1	0.904	0.954	44.820	0.026	0.026	0.000	0.000	0.000	0.000
137	D	257	TRP	0	0.053	0.005	40.112	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	258	ASN	0	-0.054	-0.053	36.840	0.012	0.012	0.000	0.000	0.000	0.000
139	D	259	PHE	0	0.075	0.025	34.572	-0.008	-0.008	0.000	0.000	0.000	0.000
140	D	260	SER	0	-0.080	-0.044	31.144	0.015	0.015	0.000	0.000	0.000	0.000
141	D	261	VAL	0	0.060	0.042	28.019	-0.013	-0.013	0.000	0.000	0.000	0.000
142	D	262	GLY	0	0.010	0.001	25.285	0.020	0.020	0.000	0.000	0.000	0.000
143	D	263	HIS	0	-0.018	-0.033	21.374	-0.028	-0.028	0.000	0.000	0.000	0.000
144	D	264	PHE	0	-0.008	-0.036	17.022	0.033	0.033	0.000	0.000	0.000	0.000
145	D	265	GLU	-1	-0.884	-0.908	16.377	-0.085	-0.085	0.000	0.000	0.000	0.000
146	D	266	LEU	0	-0.004	-0.018	9.746	0.071	0.071	0.000	0.000	0.000	0.000
147	D	267	ARG	1	0.968	0.974	12.220	-0.472	-0.472	0.000	0.000	0.000	0.000
148	D	268	TYR	0	-0.009	-0.004	8.929	0.012	0.012	0.000	0.000	0.000	0.000
149	D	269	ILE	0	-0.031	0.001	11.307	-0.173	-0.173	0.000	0.000	0.000	0.000
150	D	270	PRO	0	0.037	0.026	9.277	0.135	0.135	0.000	0.000	0.000	0.000
151	D	310	ILE	0	-0.022	-0.020	7.905	0.102	0.102	0.000	0.000	0.000	0.000
152	D	311	LYS	1	0.922	0.941	11.403	1.068	1.068	0.000	0.000	0.000	0.000
153	D	312	VAL	0	-0.039	-0.013	12.574	0.052	0.052	0.000	0.000	0.000	0.000
154	D	313	SER	0	-0.009	0.001	15.275	0.089	0.089	0.000	0.000	0.000	0.000
155	D	314	VAL	0	0.076	0.008	18.615	-0.025	-0.025	0.000	0.000	0.000	0.000
156	D	315	ALA	0	0.006	0.018	21.075	0.036	0.036	0.000	0.000	0.000	0.000
157	D	316	ASP	-1	-0.854	-0.923	22.266	-0.425	-0.425	0.000	0.000	0.000	0.000
158	D	317	TRP	0	-0.018	-0.004	20.585	0.005	0.005	0.000	0.000	0.000	0.000
159	D	318	LYS	1	0.872	0.939	18.809	0.522	0.522	0.000	0.000	0.000	0.000
160	D	319	VAL	0	0.020	0.011	12.262	-0.046	-0.046	0.000	0.000	0.000	0.000
161	D	320	MET	0	0.081	0.060	11.191	0.113	0.113	0.000	0.000	0.000	0.000
162	D	333	TYR	0	0.009	-0.007	14.516	0.045	0.045	0.000	0.000	0.000	0.000
163	D	334	GLN	0	0.013	-0.002	16.450	-0.052	-0.052	0.000	0.000	0.000	0.000
164	D	335	PHE	0	0.023	0.014	15.507	0.026	0.026	0.000	0.000	0.000	0.000
165	D	336	CYS	0	-0.045	-0.026	19.961	0.042	0.042	0.000	0.000	0.000	0.000
166	D	337	THR	0	-0.011	-0.015	22.844	0.034	0.034	0.000	0.000	0.000	0.000
167	D	338	PRO	0	-0.023	0.007	22.138	-0.036	-0.036	0.000	0.000	0.000	0.000
168	D	339	ILE	0	-0.001	0.002	17.584	0.015	0.015	0.000	0.000	0.000	0.000
169	D	340	ALA	0	0.037	0.019	18.691	0.033	0.033	0.000	0.000	0.000	0.000
170	D	341	SER	0	-0.043	-0.040	15.833	0.027	0.027	0.000	0.000	0.000	0.000
171	D	342	ALA	0	0.022	0.005	11.855	-0.011	-0.011	0.000	0.000	0.000	0.000
172	D	343	TRP	0	0.005	-0.006	9.073	0.139	0.139	0.000	0.000	0.000	0.000
173	D	344	LEU	0	0.014	0.003	4.084	-0.535	-0.445	-0.001	-0.021	-0.068	0.000
174	D	345	LEU	0	0.010	0.032	2.916	0.903	2.556	0.510	-0.838	-1.324	0.003
175	D	346	LYS	1	1.028	0.989	1.909	-7.373	-10.538	10.522	-4.205	-3.152	-0.031
176	D	347	ASP	-1	-0.862	-0.921	3.665	1.432	1.516	0.012	0.048	-0.142	0.000
177	D	348	GLY	0	0.027	0.023	5.414	-0.156	-0.156	0.000	0.000	0.000	0.000
178	D	349	LYS	1	0.817	0.887	6.150	-0.439	-0.439	0.000	0.000	0.000	0.000
179	D	350	VAL	0	-0.003	0.003	6.963	-0.432	-0.432	0.000	0.000	0.000	0.000
180	D	351	ILE	0	-0.027	0.015	7.041	0.125	0.125	0.000	0.000	0.000	0.000
181	D	352	PRO	0	0.019	0.003	9.025	-0.318	-0.318	0.000	0.000	0.000	0.000
182	D	353	ILE	0	-0.016	-0.003	9.930	-0.143	-0.143	0.000	0.000	0.000	0.000
183	D	354	SER	0	0.004	-0.003	12.687	0.154	0.154	0.000	0.000	0.000	0.000
184	D	355	LEU	0	0.021	0.024	16.393	-0.045	-0.045	0.000	0.000	0.000	0.000
185	D	371	GLU	-1	-0.943	-0.978	39.630	-0.141	-0.141	0.000	0.000	0.000	0.000
186	D	372	GLU	-1	-1.006	-1.009	39.659	-0.136	-0.136	0.000	0.000	0.000	0.000
187	D	373	ASP	-1	-0.851	-0.943	37.476	-0.183	-0.183	0.000	0.000	0.000	0.000
188	D	374	ILE	0	0.010	0.006	35.046	-0.013	-0.013	0.000	0.000	0.000	0.000
189	D	375	VAL	0	-0.046	-0.028	34.647	-0.009	-0.009	0.000	0.000	0.000	0.000
190	D	376	GLU	-1	-0.941	-0.961	35.154	-0.207	-0.207	0.000	0.000	0.000	0.000
191	D	377	ALA	0	0.060	0.033	31.370	-0.013	-0.013	0.000	0.000	0.000	0.000
192	D	378	ALA	0	-0.068	-0.027	30.564	-0.018	-0.018	0.000	0.000	0.000	0.000
193	D	379	ARG	1	0.878	0.913	31.710	0.150	0.150	0.000	0.000	0.000	0.000
194	D	380	GLY	0	0.070	0.073	31.316	0.001	0.001	0.000	0.000	0.000	0.000
195	D	381	ALA	0	-0.039	-0.027	27.314	-0.018	-0.018	0.000	0.000	0.000	0.000
196	D	382	THR	0	-0.035	-0.018	28.112	-0.003	-0.003	0.000	0.000	0.000	0.000
197	D	383	GLU	-1	-0.879	-0.944	30.413	-0.237	-0.237	0.000	0.000	0.000	0.000
198	D	384	ASN	0	-0.076	-0.038	25.600	-0.040	-0.040	0.000	0.000	0.000	0.000
199	D	385	SER	0	-0.086	-0.025	25.185	-0.024	-0.024	0.000	0.000	0.000	0.000
200	D	386	VAL	0	-0.018	-0.029	25.598	-0.010	-0.010	0.000	0.000	0.000	0.000
201	D	387	TYR	0	-0.025	-0.007	25.472	-0.012	-0.012	0.000	0.000	0.000	0.000
202	D	388	LEU	0	0.010	0.013	27.507	0.013	0.013	0.000	0.000	0.000	0.000
203	D	389	GLY	0	0.027	0.002	28.347	-0.013	-0.013	0.000	0.000	0.000	0.000
204	D	390	MET	0	-0.051	-0.035	29.080	0.023	0.023	0.000	0.000	0.000	0.000
205	D	391	TYR	0	0.002	-0.006	26.599	-0.022	-0.022	0.000	0.000	0.000	0.000
206	D	392	ARG	1	0.870	0.928	26.432	0.197	0.197	0.000	0.000	0.000	0.000
207	D	393	GLY	0	0.042	0.027	32.199	0.013	0.013	0.000	0.000	0.000	0.000
208	D	394	GLN	0	0.017	0.018	32.241	0.010	0.010	0.000	0.000	0.000	0.000
209	D	395	LEU	0	0.057	0.026	32.232	-0.013	-0.013	0.000	0.000	0.000	0.000
210	D	396	TYR	0	-0.028	-0.018	24.537	0.016	0.016	0.000	0.000	0.000	0.000
211	D	397	LEU	0	0.055	0.032	29.212	-0.015	-0.015	0.000	0.000	0.000	0.000
212	D	398	GLN	0	-0.034	-0.028	21.114	0.007	0.007	0.000	0.000	0.000	0.000
213	D	399	SER	0	0.036	0.031	25.160	0.000	0.000	0.000	0.000	0.000	0.000
214	D	400	SER	0	0.023	0.027	22.887	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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