FMO DATABASE

FMODB ID: N9Z6Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2317961.90533
FMO2-HF: Nuclear repulsion	2234341.073922
FMO2-HF: Total energy	-83620.831408
FMO2-MP2: Total energy	-83864.548196

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.
-26.021	-21.975	17.21	-11.429	-9.826	-0.089

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 : -0.048 / q_NPA : -0.036

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	-0.001	0.004	3.863	-1.687	-0.410	-0.004	-0.693	-0.580	0.002
4	D	107	ILE	0	-0.034	-0.025	6.842	0.935	0.935	0.000	0.000	0.000	0.000
5	D	108	ILE	0	0.009	-0.004	9.793	-0.255	-0.255	0.000	0.000	0.000	0.000
6	D	109	SER	0	0.008	0.010	13.410	0.166	0.166	0.000	0.000	0.000	0.000
7	D	110	THR	0	0.011	-0.026	16.537	-0.098	-0.098	0.000	0.000	0.000	0.000
8	D	111	LEU	0	0.074	0.038	19.652	0.044	0.044	0.000	0.000	0.000	0.000
9	D	112	ASP	-1	-0.798	-0.860	21.979	0.044	0.044	0.000	0.000	0.000	0.000
10	D	113	GLY	0	-0.041	-0.016	22.811	0.021	0.021	0.000	0.000	0.000	0.000
11	D	114	ARG	1	0.725	0.820	17.767	-0.203	-0.203	0.000	0.000	0.000	0.000
12	D	115	ILE	0	-0.001	0.004	13.707	-0.029	-0.029	0.000	0.000	0.000	0.000
13	D	116	ALA	0	-0.019	-0.027	13.613	0.069	0.069	0.000	0.000	0.000	0.000
14	D	117	ALA	0	-0.001	0.012	8.171	-0.081	-0.081	0.000	0.000	0.000	0.000
15	D	118	LEU	0	0.000	-0.006	7.857	-0.018	-0.018	0.000	0.000	0.000	0.000
16	D	119	ASP	-1	-0.769	-0.879	3.590	0.329	0.526	0.006	-0.061	-0.142	0.000
17	D	120	PRO	0	-0.024	-0.007	3.358	0.455	0.829	0.008	-0.065	-0.317	0.000
18	D	121	GLU	-1	-0.883	-0.956	2.362	-18.214	-13.386	4.590	-4.899	-4.519	-0.052
19	D	122	ASN	0	-0.086	-0.048	6.067	0.659	0.659	0.000	0.000	0.000	0.000
20	D	123	HIS	0	0.022	-0.001	7.989	0.234	0.234	0.000	0.000	0.000	0.000
21	D	124	GLY	0	0.014	0.020	8.932	-0.021	-0.021	0.000	0.000	0.000	0.000
22	D	125	LYS	1	0.893	0.961	8.289	-0.359	-0.359	0.000	0.000	0.000	0.000
23	D	126	LYS	1	0.891	0.944	8.395	-0.291	-0.291	0.000	0.000	0.000	0.000
24	D	127	GLN	0	-0.075	-0.048	5.436	0.428	0.428	0.000	0.000	0.000	0.000
25	D	128	TRP	0	-0.032	-0.027	8.389	-0.428	-0.428	0.000	0.000	0.000	0.000
26	D	129	ASP	-1	-0.757	-0.863	12.184	0.334	0.334	0.000	0.000	0.000	0.000
27	D	130	LEU	0	-0.039	-0.018	14.897	0.053	0.053	0.000	0.000	0.000	0.000
28	D	131	ASP	-1	-0.774	-0.849	17.538	0.230	0.230	0.000	0.000	0.000	0.000
29	D	132	VAL	0	-0.021	-0.004	20.838	0.009	0.009	0.000	0.000	0.000	0.000
30	D	133	GLY	0	0.022	-0.001	22.364	-0.032	-0.032	0.000	0.000	0.000	0.000
31	D	134	SER	0	-0.081	-0.042	24.955	-0.019	-0.019	0.000	0.000	0.000	0.000
32	D	135	GLY	0	0.053	0.043	26.772	-0.021	-0.021	0.000	0.000	0.000	0.000
33	D	136	SER	0	0.016	0.015	25.710	0.012	0.012	0.000	0.000	0.000	0.000
34	D	137	LEU	0	-0.046	-0.009	21.391	0.007	0.007	0.000	0.000	0.000	0.000
35	D	138	VAL	0	0.020	0.022	25.802	0.003	0.003	0.000	0.000	0.000	0.000
36	D	139	SER	0	-0.083	-0.052	28.976	0.010	0.010	0.000	0.000	0.000	0.000
37	D	140	SER	0	-0.006	-0.014	32.457	0.001	0.001	0.000	0.000	0.000	0.000
38	D	141	SER	0	-0.066	0.005	35.723	-0.004	-0.004	0.000	0.000	0.000	0.000
39	D	142	LEU	0	0.028	0.022	36.217	0.001	0.001	0.000	0.000	0.000	0.000
40	D	151	LYS	1	0.748	0.834	44.208	0.051	0.051	0.000	0.000	0.000	0.000
41	D	152	MET	0	-0.059	-0.024	38.062	0.006	0.006	0.000	0.000	0.000	0.000
42	D	153	ILE	0	0.004	0.017	38.416	-0.005	-0.005	0.000	0.000	0.000	0.000
43	D	154	ILE	0	0.000	-0.007	33.677	0.003	0.003	0.000	0.000	0.000	0.000
44	D	155	PRO	0	-0.021	-0.001	31.970	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	156	SER	0	0.007	-0.013	28.200	-0.016	-0.016	0.000	0.000	0.000	0.000
46	D	157	LEU	0	-0.009	-0.022	23.281	0.018	0.018	0.000	0.000	0.000	0.000
47	D	158	ASP	-1	-0.848	-0.898	25.465	-0.054	-0.054	0.000	0.000	0.000	0.000
48	D	159	GLY	0	0.010	-0.025	26.644	0.021	0.021	0.000	0.000	0.000	0.000
49	D	160	ALA	0	0.023	0.036	30.468	0.007	0.007	0.000	0.000	0.000	0.000
50	D	161	LEU	0	-0.028	-0.021	32.666	0.001	0.001	0.000	0.000	0.000	0.000
51	D	162	PHE	0	0.015	0.013	32.244	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	163	GLN	0	-0.034	-0.027	37.360	0.010	0.010	0.000	0.000	0.000	0.000
53	D	164	TRP	0	-0.001	-0.003	38.865	0.000	0.000	0.000	0.000	0.000	0.000
54	D	165	ASP	-1	-0.771	-0.893	40.702	-0.048	-0.048	0.000	0.000	0.000	0.000
55	D	166	GLN	0	0.038	0.026	44.161	0.001	0.001	0.000	0.000	0.000	0.000
56	D	167	ASP	-1	-0.811	-0.872	44.996	-0.054	-0.054	0.000	0.000	0.000	0.000
57	D	168	ARG	1	0.732	0.834	46.129	0.058	0.058	0.000	0.000	0.000	0.000
58	D	169	GLU	-1	-0.904	-0.937	41.617	-0.100	-0.100	0.000	0.000	0.000	0.000
59	D	170	SER	0	0.017	0.019	41.584	-0.007	-0.007	0.000	0.000	0.000	0.000
60	D	171	MET	0	-0.059	-0.032	35.463	0.009	0.009	0.000	0.000	0.000	0.000
61	D	172	GLU	-1	-0.816	-0.886	38.718	-0.074	-0.074	0.000	0.000	0.000	0.000
62	D	173	THR	0	0.007	-0.004	38.444	-0.001	-0.001	0.000	0.000	0.000	0.000
63	D	174	VAL	0	0.007	0.002	38.880	0.005	0.005	0.000	0.000	0.000	0.000
64	D	175	PRO	0	-0.025	0.006	39.612	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	176	PHE	0	0.024	0.007	39.383	0.006	0.006	0.000	0.000	0.000	0.000
66	D	177	THR	0	0.023	-0.005	33.136	-0.009	-0.009	0.000	0.000	0.000	0.000
67	D	178	VAL	0	-0.018	-0.006	32.800	0.007	0.007	0.000	0.000	0.000	0.000
68	D	179	GLU	-1	-0.792	-0.898	31.056	0.024	0.024	0.000	0.000	0.000	0.000
69	D	180	SER	0	-0.018	-0.020	35.061	0.003	0.003	0.000	0.000	0.000	0.000
70	D	181	LEU	0	-0.005	-0.005	38.104	0.000	0.000	0.000	0.000	0.000	0.000
71	D	182	LEU	0	-0.079	-0.028	35.602	0.004	0.004	0.000	0.000	0.000	0.000
72	D	183	GLU	-1	-0.905	-0.920	39.186	0.011	0.011	0.000	0.000	0.000	0.000
73	D	184	SER	0	-0.038	-0.051	41.638	-0.002	-0.002	0.000	0.000	0.000	0.000
74	D	185	SER	0	-0.033	-0.007	42.369	-0.005	-0.005	0.000	0.000	0.000	0.000
75	D	186	TYR	0	-0.045	-0.040	42.654	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	187	LYS	1	0.860	0.935	47.409	0.004	0.004	0.000	0.000	0.000	0.000
77	D	188	PHE	0	0.019	0.002	46.615	0.003	0.003	0.000	0.000	0.000	0.000
78	D	189	GLY	0	-0.008	0.002	49.825	0.000	0.000	0.000	0.000	0.000	0.000
79	D	190	ASP	-1	-0.907	-0.931	51.435	0.002	0.002	0.000	0.000	0.000	0.000
80	D	191	ASP	-1	-0.848	-0.932	51.803	0.005	0.005	0.000	0.000	0.000	0.000
81	D	192	VAL	0	-0.081	-0.045	47.508	0.004	0.004	0.000	0.000	0.000	0.000
82	D	193	VAL	0	-0.038	-0.016	47.090	-0.001	-0.001	0.000	0.000	0.000	0.000
83	D	194	LEU	0	0.012	0.010	42.234	0.001	0.001	0.000	0.000	0.000	0.000
84	D	195	VAL	0	-0.005	-0.005	40.891	0.005	0.005	0.000	0.000	0.000	0.000
85	D	196	GLY	0	0.006	-0.013	37.584	-0.004	-0.004	0.000	0.000	0.000	0.000
86	D	197	GLY	0	-0.007	-0.003	35.186	0.006	0.006	0.000	0.000	0.000	0.000
87	D	198	LYS	1	0.892	0.942	28.533	-0.056	-0.056	0.000	0.000	0.000	0.000
88	D	199	SER	0	-0.017	0.001	29.043	0.013	0.013	0.000	0.000	0.000	0.000
89	D	200	LEU	0	0.040	0.009	25.199	-0.013	-0.013	0.000	0.000	0.000	0.000
90	D	201	THR	0	-0.023	-0.006	23.943	0.015	0.015	0.000	0.000	0.000	0.000
91	D	202	THR	0	-0.017	-0.014	19.309	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	203	TYR	0	-0.020	-0.009	18.205	0.001	0.001	0.000	0.000	0.000	0.000
93	D	204	GLY	0	0.024	0.024	16.371	0.051	0.051	0.000	0.000	0.000	0.000
94	D	205	LEU	0	0.019	-0.005	12.697	-0.042	-0.042	0.000	0.000	0.000	0.000
95	D	206	SER	0	-0.014	-0.028	12.375	-0.007	-0.007	0.000	0.000	0.000	0.000
96	D	207	ALA	0	-0.013	0.019	7.069	0.282	0.282	0.000	0.000	0.000	0.000
97	D	208	TYR	0	0.044	0.023	4.630	0.337	0.449	-0.001	-0.005	-0.106	0.000
98	D	209	SER	0	0.008	0.015	8.547	-0.225	-0.225	0.000	0.000	0.000	0.000
99	D	210	GLY	0	0.020	-0.012	10.818	-0.257	-0.257	0.000	0.000	0.000	0.000
100	D	211	LYS	1	0.967	0.970	11.400	-0.993	-0.993	0.000	0.000	0.000	0.000
101	D	212	VAL	0	0.002	0.017	14.981	0.089	0.089	0.000	0.000	0.000	0.000
102	D	213	ARG	1	0.849	0.933	15.885	-0.819	-0.819	0.000	0.000	0.000	0.000
103	D	214	TYR	0	0.029	-0.002	18.449	-0.050	-0.050	0.000	0.000	0.000	0.000
104	D	215	ILE	0	0.006	-0.008	20.263	0.028	0.028	0.000	0.000	0.000	0.000
105	D	216	CYS	0	-0.061	0.006	22.897	-0.046	-0.046	0.000	0.000	0.000	0.000
106	D	217	SER	0	0.073	0.021	24.843	-0.012	-0.012	0.000	0.000	0.000	0.000
107	D	218	ALA	0	0.056	0.033	27.839	0.004	0.004	0.000	0.000	0.000	0.000
108	D	219	LEU	0	-0.005	0.008	31.236	-0.005	-0.005	0.000	0.000	0.000	0.000
109	D	220	GLY	0	0.049	0.035	31.097	0.009	0.009	0.000	0.000	0.000	0.000
110	D	221	CYS	0	0.000	-0.013	26.237	0.012	0.012	0.000	0.000	0.000	0.000
111	D	222	ARG	1	0.859	0.924	25.880	-0.283	-0.283	0.000	0.000	0.000	0.000
112	D	223	GLN	0	-0.008	-0.023	22.015	0.065	0.065	0.000	0.000	0.000	0.000
113	D	224	TRP	0	0.024	0.026	21.710	-0.032	-0.032	0.000	0.000	0.000	0.000
114	D	225	ASP	-1	-0.900	-0.939	21.765	0.582	0.582	0.000	0.000	0.000	0.000
115	D	235	ILE	0	-0.025	-0.014	9.159	-0.086	-0.086	0.000	0.000	0.000	0.000
116	D	236	LEU	0	-0.010	-0.001	8.461	0.077	0.077	0.000	0.000	0.000	0.000
117	D	237	LEU	0	-0.033	-0.022	11.345	-0.085	-0.085	0.000	0.000	0.000	0.000
118	D	238	LEU	0	0.020	0.015	13.751	-0.058	-0.058	0.000	0.000	0.000	0.000
119	D	239	GLN	0	-0.021	-0.004	16.073	0.001	0.001	0.000	0.000	0.000	0.000
120	D	240	ARG	1	0.814	0.909	19.166	-0.161	-0.161	0.000	0.000	0.000	0.000
121	D	241	THR	0	0.014	-0.016	21.716	0.007	0.007	0.000	0.000	0.000	0.000
122	D	242	GLN	0	-0.021	-0.019	24.766	0.001	0.001	0.000	0.000	0.000	0.000
123	D	243	LYS	1	0.804	0.921	27.683	0.017	0.017	0.000	0.000	0.000	0.000
124	D	244	THR	0	0.000	0.000	30.709	-0.007	-0.007	0.000	0.000	0.000	0.000
125	D	245	VAL	0	0.034	0.023	33.848	0.004	0.004	0.000	0.000	0.000	0.000
126	D	246	ARG	1	0.869	0.927	37.125	-0.049	-0.049	0.000	0.000	0.000	0.000
127	D	247	ALA	0	0.061	0.053	40.390	0.001	0.001	0.000	0.000	0.000	0.000
128	D	248	VAL	0	0.003	-0.006	44.019	0.000	0.000	0.000	0.000	0.000	0.000
129	D	249	GLY	0	0.057	0.026	46.698	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	250	PRO	0	-0.009	0.018	50.465	0.000	0.000	0.000	0.000	0.000	0.000
131	D	251	ARG	1	0.961	0.973	53.405	-0.029	-0.029	0.000	0.000	0.000	0.000
132	D	252	SER	0	0.011	0.001	52.714	0.002	0.002	0.000	0.000	0.000	0.000
133	D	253	GLY	0	0.042	0.035	49.311	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	254	ASN	0	-0.035	-0.032	47.817	0.004	0.004	0.000	0.000	0.000	0.000
135	D	255	GLU	-1	-0.764	-0.875	41.410	0.024	0.024	0.000	0.000	0.000	0.000
136	D	256	LYS	1	0.792	0.903	45.268	-0.018	-0.018	0.000	0.000	0.000	0.000
137	D	257	TRP	0	0.057	0.016	40.209	-0.003	-0.003	0.000	0.000	0.000	0.000
138	D	258	ASN	0	-0.049	-0.042	36.925	0.010	0.010	0.000	0.000	0.000	0.000
139	D	259	PHE	0	0.055	0.010	34.933	-0.007	-0.007	0.000	0.000	0.000	0.000
140	D	260	SER	0	-0.026	-0.018	31.483	0.009	0.009	0.000	0.000	0.000	0.000
141	D	261	VAL	0	0.032	0.015	28.386	-0.010	-0.010	0.000	0.000	0.000	0.000
142	D	262	GLY	0	0.018	0.013	25.287	0.017	0.017	0.000	0.000	0.000	0.000
143	D	263	HIS	0	-0.020	-0.029	21.779	-0.020	-0.020	0.000	0.000	0.000	0.000
144	D	264	PHE	0	-0.016	-0.028	17.114	0.057	0.057	0.000	0.000	0.000	0.000
145	D	265	GLU	-1	-0.867	-0.906	16.341	-0.033	-0.033	0.000	0.000	0.000	0.000
146	D	266	LEU	0	-0.003	-0.013	9.941	0.112	0.112	0.000	0.000	0.000	0.000
147	D	267	ARG	1	0.933	0.969	12.555	-0.502	-0.502	0.000	0.000	0.000	0.000
148	D	268	TYR	0	0.005	-0.001	9.776	0.166	0.166	0.000	0.000	0.000	0.000
149	D	269	ILE	0	-0.002	-0.005	11.771	-0.248	-0.248	0.000	0.000	0.000	0.000
150	D	270	PRO	0	-0.014	0.006	10.348	0.098	0.098	0.000	0.000	0.000	0.000
151	D	310	ILE	0	-0.038	-0.025	7.388	0.074	0.074	0.000	0.000	0.000	0.000
152	D	311	LYS	1	0.948	0.962	10.354	1.096	1.096	0.000	0.000	0.000	0.000
153	D	312	VAL	0	-0.006	0.001	12.667	-0.028	-0.028	0.000	0.000	0.000	0.000
154	D	313	SER	0	-0.018	-0.005	15.358	0.062	0.062	0.000	0.000	0.000	0.000
155	D	314	VAL	0	0.058	0.009	18.955	-0.006	-0.006	0.000	0.000	0.000	0.000
156	D	315	ALA	0	0.034	0.019	21.645	0.030	0.030	0.000	0.000	0.000	0.000
157	D	316	ASP	-1	-0.837	-0.906	21.982	-0.301	-0.301	0.000	0.000	0.000	0.000
158	D	317	TRP	0	-0.034	-0.008	20.744	0.009	0.009	0.000	0.000	0.000	0.000
159	D	318	LYS	1	0.833	0.906	18.156	0.375	0.375	0.000	0.000	0.000	0.000
160	D	319	VAL	0	0.014	0.011	11.575	-0.047	-0.047	0.000	0.000	0.000	0.000
161	D	320	MET	0	0.052	0.043	10.199	0.063	0.063	0.000	0.000	0.000	0.000
162	D	333	TYR	0	0.005	-0.010	13.301	0.054	0.054	0.000	0.000	0.000	0.000
163	D	334	GLN	0	0.024	0.004	15.358	-0.057	-0.057	0.000	0.000	0.000	0.000
164	D	335	PHE	0	0.002	0.007	15.545	0.051	0.051	0.000	0.000	0.000	0.000
165	D	336	CYS	0	-0.043	-0.027	19.526	0.002	0.002	0.000	0.000	0.000	0.000
166	D	337	THR	0	-0.014	-0.045	22.346	0.031	0.031	0.000	0.000	0.000	0.000
167	D	338	PRO	0	-0.009	0.028	22.002	-0.022	-0.022	0.000	0.000	0.000	0.000
168	D	339	ILE	0	0.002	-0.005	17.240	0.037	0.037	0.000	0.000	0.000	0.000
169	D	340	ALA	0	0.030	0.014	18.781	0.009	0.009	0.000	0.000	0.000	0.000
170	D	341	SER	0	-0.019	-0.021	15.941	-0.002	-0.002	0.000	0.000	0.000	0.000
171	D	342	ALA	0	0.003	0.005	12.090	0.059	0.059	0.000	0.000	0.000	0.000
172	D	343	TRP	0	0.028	0.014	9.358	-0.003	-0.003	0.000	0.000	0.000	0.000
173	D	344	LEU	0	0.012	0.009	4.352	-0.111	-0.033	-0.001	-0.013	-0.063	0.000
174	D	345	LEU	0	0.012	0.024	3.003	0.078	1.710	0.223	-0.818	-1.036	0.001
175	D	346	LYS	1	0.938	0.956	1.820	-7.288	-11.830	12.385	-4.880	-2.964	-0.040
176	D	347	ASP	-1	-0.786	-0.890	3.620	0.284	0.374	0.004	0.005	-0.099	0.000
177	D	348	GLY	0	0.037	0.039	5.762	0.162	0.162	0.000	0.000	0.000	0.000
178	D	349	LYS	1	0.796	0.884	6.496	0.629	0.629	0.000	0.000	0.000	0.000
179	D	350	VAL	0	0.002	0.015	6.355	-0.395	-0.395	0.000	0.000	0.000	0.000
180	D	351	ILE	0	-0.018	-0.004	7.097	0.087	0.087	0.000	0.000	0.000	0.000
181	D	352	PRO	0	0.031	0.017	9.229	-0.182	-0.182	0.000	0.000	0.000	0.000
182	D	353	ILE	0	-0.039	-0.022	10.069	-0.181	-0.181	0.000	0.000	0.000	0.000
183	D	354	SER	0	0.013	0.003	12.656	0.155	0.155	0.000	0.000	0.000	0.000
184	D	355	LEU	0	0.013	0.015	16.357	-0.036	-0.036	0.000	0.000	0.000	0.000
185	D	371	GLU	-1	-0.934	-0.971	39.793	-0.160	-0.160	0.000	0.000	0.000	0.000
186	D	372	GLU	-1	-0.979	-1.007	39.456	-0.144	-0.144	0.000	0.000	0.000	0.000
187	D	373	ASP	-1	-0.842	-0.927	37.314	-0.200	-0.200	0.000	0.000	0.000	0.000
188	D	374	ILE	0	0.011	0.002	34.857	-0.013	-0.013	0.000	0.000	0.000	0.000
189	D	375	VAL	0	-0.051	-0.019	34.665	-0.006	-0.006	0.000	0.000	0.000	0.000
190	D	376	GLU	-1	-0.968	-0.978	35.612	-0.202	-0.202	0.000	0.000	0.000	0.000
191	D	377	ALA	0	0.002	0.004	31.478	-0.010	-0.010	0.000	0.000	0.000	0.000
192	D	378	ALA	0	-0.031	-0.012	30.944	-0.015	-0.015	0.000	0.000	0.000	0.000
193	D	379	ARG	1	0.929	0.955	31.727	0.155	0.155	0.000	0.000	0.000	0.000
194	D	380	GLY	0	0.066	0.060	31.395	0.003	0.003	0.000	0.000	0.000	0.000
195	D	381	ALA	0	-0.033	-0.018	27.420	-0.024	-0.024	0.000	0.000	0.000	0.000
196	D	382	THR	0	-0.110	-0.071	28.174	0.005	0.005	0.000	0.000	0.000	0.000
197	D	383	GLU	-1	-0.795	-0.881	30.386	-0.231	-0.231	0.000	0.000	0.000	0.000
198	D	384	ASN	0	-0.082	-0.060	25.853	-0.024	-0.024	0.000	0.000	0.000	0.000
199	D	385	SER	0	-0.091	-0.029	25.379	-0.019	-0.019	0.000	0.000	0.000	0.000
200	D	386	VAL	0	-0.016	-0.022	26.359	0.011	0.011	0.000	0.000	0.000	0.000
201	D	387	TYR	0	-0.023	-0.013	25.476	-0.014	-0.014	0.000	0.000	0.000	0.000
202	D	388	LEU	0	0.026	0.012	27.482	0.019	0.019	0.000	0.000	0.000	0.000
203	D	389	GLY	0	0.023	0.016	28.326	-0.013	-0.013	0.000	0.000	0.000	0.000
204	D	390	MET	0	-0.026	-0.011	29.256	0.017	0.017	0.000	0.000	0.000	0.000
205	D	391	TYR	0	0.031	-0.002	26.506	-0.006	-0.006	0.000	0.000	0.000	0.000
206	D	392	ARG	1	0.838	0.914	26.049	0.032	0.032	0.000	0.000	0.000	0.000
207	D	393	GLY	0	0.047	0.028	32.110	0.010	0.010	0.000	0.000	0.000	0.000
208	D	394	GLN	0	0.019	0.014	31.995	0.005	0.005	0.000	0.000	0.000	0.000
209	D	395	LEU	0	0.057	0.027	32.169	-0.008	-0.008	0.000	0.000	0.000	0.000
210	D	396	TYR	0	-0.061	-0.030	24.809	0.013	0.013	0.000	0.000	0.000	0.000
211	D	397	LEU	0	0.069	0.027	29.565	-0.013	-0.013	0.000	0.000	0.000	0.000
212	D	398	GLN	0	-0.050	-0.038	21.354	0.012	0.012	0.000	0.000	0.000	0.000
213	D	399	SER	0	0.017	0.022	25.334	-0.002	-0.002	0.000	0.000	0.000	0.000
214	D	400	SER	0	0.002	0.014	22.493	0.008	0.008	0.000	0.000	0.000	0.000

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