FMO DATABASE

FMODB ID: LN2J9

Calculation Name: 5NLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NLA

Chain ID: A

ChEMBL ID:

UniProt ID: Q92WA5

Base Structure: X-ray

Registration Date: 2023-09-24

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3786576.509819
FMO2-HF: Nuclear repulsion	3678312.115221
FMO2-HF: Total energy	-108264.394597
FMO2-MP2: Total energy	-108579.185877

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:47:SER)

Summations of interaction energy for fragment #1(A:47: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.
-3.501	-0.012999999999999	-0.013	-1.448	-2.026	-0.001

Interaction energy analysis for fragmet #1(A:47:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.006

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	49	PHE	0	0.056	0.031	3.835	-1.542	0.634	-0.031	-1.109	-1.036	-0.002
4	A	50	SER	0	0.003	0.015	7.207	-0.248	-0.248	0.000	0.000	0.000	0.000
5	A	51	THR	0	-0.048	-0.029	10.595	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	52	ARG	1	0.830	0.905	13.205	-0.608	-0.608	0.000	0.000	0.000	0.000
7	A	53	ASP	-1	-0.846	-0.934	17.342	0.218	0.218	0.000	0.000	0.000	0.000
8	A	54	LEU	0	0.034	0.005	19.829	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	55	PRO	0	-0.027	-0.013	19.625	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	56	PRO	0	-0.055	-0.019	21.858	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	57	GLN	0	0.079	0.050	25.023	0.010	0.010	0.000	0.000	0.000	0.000
12	A	58	GLU	-1	-0.821	-0.895	28.289	0.111	0.111	0.000	0.000	0.000	0.000
13	A	59	GLN	0	-0.018	0.003	24.378	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	60	PHE	0	0.030	0.033	24.262	0.000	0.000	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.835	0.889	25.616	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	62	SER	0	-0.012	-0.001	21.403	0.001	0.001	0.000	0.000	0.000	0.000
17	A	63	TRP	0	0.039	0.010	18.206	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	64	ARG	1	0.929	0.962	21.716	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	65	ALA	0	-0.034	-0.012	22.387	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	66	HIS	1	0.833	0.900	17.446	-0.209	-0.209	0.000	0.000	0.000	0.000
21	A	67	MET	0	0.104	0.051	18.402	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.027	0.039	20.510	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	69	PRO	0	-0.069	-0.034	19.198	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	70	LEU	0	-0.033	-0.010	18.029	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	71	VAL	0	-0.018	-0.026	21.435	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	72	ASP	-1	-0.879	-0.934	24.296	0.013	0.013	0.000	0.000	0.000	0.000
27	A	73	VAL	0	-0.005	-0.002	24.320	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	74	ARG	1	0.866	0.920	27.470	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	75	LEU	0	0.043	0.027	29.544	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	76	PRO	0	-0.037	-0.015	31.116	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	77	ASP	-1	-0.848	-0.932	34.087	0.018	0.018	0.000	0.000	0.000	0.000
32	A	78	GLY	0	-0.027	-0.014	37.708	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	79	VAL	0	-0.040	-0.008	32.550	0.003	0.003	0.000	0.000	0.000	0.000
34	A	80	SER	0	0.034	0.029	35.340	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	81	GLU	-1	-0.877	-0.971	31.524	0.080	0.080	0.000	0.000	0.000	0.000
36	A	82	GLU	-1	-1.006	-0.996	31.900	0.091	0.091	0.000	0.000	0.000	0.000
37	A	83	ASP	-1	-0.883	-0.942	32.866	0.080	0.080	0.000	0.000	0.000	0.000
38	A	84	GLY	0	-0.018	0.013	29.197	0.010	0.010	0.000	0.000	0.000	0.000
39	A	85	PHE	0	-0.088	-0.083	23.776	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	86	PRO	0	0.015	0.020	23.512	0.010	0.010	0.000	0.000	0.000	0.000
41	A	87	ALA	0	-0.003	-0.007	20.771	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	88	GLU	-1	-0.828	-0.905	14.132	0.529	0.529	0.000	0.000	0.000	0.000
43	A	89	LEU	0	-0.034	-0.014	13.566	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	90	THR	0	-0.018	-0.024	9.260	0.203	0.203	0.000	0.000	0.000	0.000
45	A	91	GLY	0	0.032	0.027	8.245	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	92	TRP	0	-0.029	-0.038	3.452	-0.313	0.313	0.021	-0.247	-0.399	0.001
47	A	93	HIS	0	-0.025	-0.005	3.663	-0.030	0.225	0.000	-0.039	-0.216	0.000
48	A	94	LEU	0	-0.020	0.006	4.175	-1.726	-1.440	-0.001	-0.045	-0.240	0.000
49	A	95	GLY	0	-0.017	-0.022	6.287	0.528	0.528	0.000	0.000	0.000	0.000
50	A	96	ASP	-1	-0.903	-0.974	8.281	-0.967	-0.967	0.000	0.000	0.000	0.000
51	A	97	LEU	0	-0.016	0.009	10.699	0.119	0.119	0.000	0.000	0.000	0.000
52	A	98	LEU	0	-0.050	-0.019	7.925	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	99	ILE	0	0.036	0.015	8.310	0.211	0.211	0.000	0.000	0.000	0.000
54	A	100	VAL	0	-0.037	-0.034	8.975	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	101	GLN	0	0.004	-0.003	10.330	0.100	0.100	0.000	0.000	0.000	0.000
56	A	102	GLN	0	-0.019	-0.018	13.332	0.082	0.082	0.000	0.000	0.000	0.000
57	A	103	VAL	0	0.013	0.002	16.532	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	104	THR	0	-0.004	-0.001	19.437	0.020	0.020	0.000	0.000	0.000	0.000
59	A	105	PRO	0	0.085	0.048	22.353	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	106	ALA	0	-0.009	0.013	26.112	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	107	HIS	0	-0.032	-0.032	23.539	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	108	SER	0	-0.047	-0.020	28.768	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	109	TYR	0	-0.005	-0.028	25.871	0.006	0.006	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.854	-0.924	27.801	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	111	ARG	1	0.785	0.901	23.051	0.147	0.147	0.000	0.000	0.000	0.000
66	A	112	SER	0	0.083	0.013	27.401	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	113	GLN	0	0.039	0.002	29.878	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	114	THR	0	-0.008	-0.014	31.698	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	115	MET	0	0.033	0.057	25.630	0.001	0.001	0.000	0.000	0.000	0.000
70	A	116	LEU	0	0.025	0.011	26.217	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	117	ARG	1	0.875	0.945	28.533	0.045	0.045	0.000	0.000	0.000	0.000
72	A	118	SER	0	-0.003	-0.021	27.976	0.001	0.001	0.000	0.000	0.000	0.000
73	A	119	SER	0	0.001	0.027	23.249	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	120	PRO	0	0.008	0.000	20.803	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	121	ILE	0	-0.039	-0.008	18.405	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	122	ASP	-1	-0.808	-0.904	20.371	-0.249	-0.249	0.000	0.000	0.000	0.000
77	A	123	HIS	0	0.028	0.019	14.840	0.048	0.048	0.000	0.000	0.000	0.000
78	A	124	TRP	0	0.028	0.008	18.913	0.056	0.056	0.000	0.000	0.000	0.000
79	A	125	ASN	0	-0.027	-0.032	18.071	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	126	VAL	0	0.034	0.018	18.001	0.032	0.032	0.000	0.000	0.000	0.000
81	A	127	GLY	0	0.018	0.007	17.700	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	128	LEU	0	-0.024	0.020	18.542	0.022	0.022	0.000	0.000	0.000	0.000
83	A	129	PHE	0	0.010	-0.001	19.822	0.009	0.009	0.000	0.000	0.000	0.000
84	A	130	ARG	1	0.843	0.906	16.138	0.154	0.154	0.000	0.000	0.000	0.000
85	A	131	SER	0	0.032	0.002	22.174	0.005	0.005	0.000	0.000	0.000	0.000
86	A	132	GLY	0	0.083	0.037	24.445	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	133	ARG	1	0.867	0.907	27.092	0.043	0.043	0.000	0.000	0.000	0.000
88	A	134	SER	0	-0.033	-0.005	26.329	0.005	0.005	0.000	0.000	0.000	0.000
89	A	135	TRP	0	-0.033	-0.019	28.380	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	136	THR	0	-0.027	-0.022	27.713	0.003	0.003	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.839	-0.880	30.512	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	138	ALA	0	0.032	-0.014	30.576	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	139	ASP	-1	-0.850	-0.920	32.736	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	140	ARG	1	0.942	0.966	35.678	0.054	0.054	0.000	0.000	0.000	0.000
95	A	141	ARG	0	0.055	0.058	35.497	0.001	0.001	0.000	0.000	0.000	0.000
96	A	142	VAL	0	-0.043	-0.032	34.100	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	143	THR	0	-0.001	0.012	29.514	0.001	0.001	0.000	0.000	0.000	0.000
98	A	144	GLU	-1	-0.811	-0.898	31.195	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	145	THR	0	-0.018	0.008	25.092	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	146	GLY	0	0.010	-0.012	28.250	0.012	0.012	0.000	0.000	0.000	0.000
101	A	147	PRO	0	-0.062	-0.039	25.788	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	148	GLY	0	-0.008	-0.003	24.186	0.001	0.001	0.000	0.000	0.000	0.000
103	A	149	GLU	-1	-0.846	-0.900	25.184	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	150	PHE	0	0.010	-0.022	18.915	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	151	PHE	0	-0.026	0.006	20.383	0.015	0.015	0.000	0.000	0.000	0.000
106	A	152	PHE	0	0.019	0.001	22.508	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	153	ARG	1	0.891	0.945	22.950	0.165	0.165	0.000	0.000	0.000	0.000
108	A	154	SER	0	0.019	0.014	22.482	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	155	LEU	0	-0.040	-0.019	18.851	0.025	0.025	0.000	0.000	0.000	0.000
110	A	156	GLY	0	0.060	0.025	23.130	0.016	0.016	0.000	0.000	0.000	0.000
111	A	157	TYR	0	-0.025	-0.004	25.978	0.023	0.023	0.000	0.000	0.000	0.000
112	A	158	PRO	0	-0.072	-0.035	27.501	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	159	TYR	0	0.001	-0.007	23.122	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	160	ARG	1	0.774	0.863	29.219	0.068	0.068	0.000	0.000	0.000	0.000
115	A	161	GLY	0	0.040	0.007	29.723	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	162	ARG	1	0.940	0.975	29.793	0.025	0.025	0.000	0.000	0.000	0.000
117	A	163	MET	0	-0.035	0.006	22.789	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	164	THR	0	0.008	0.021	28.268	0.010	0.010	0.000	0.000	0.000	0.000
119	A	165	ASP	-1	-0.932	-0.963	26.421	0.028	0.028	0.000	0.000	0.000	0.000
120	A	166	ALA	0	-0.008	-0.022	23.591	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	167	ALA	0	0.015	0.020	19.713	0.020	0.020	0.000	0.000	0.000	0.000
122	A	168	SER	0	-0.011	-0.015	18.772	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	169	ILE	0	-0.003	0.010	12.272	0.015	0.015	0.000	0.000	0.000	0.000
124	A	170	LEU	0	-0.043	-0.014	14.461	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	171	LEU	0	0.025	0.009	13.299	-0.094	-0.094	0.000	0.000	0.000	0.000
126	A	172	PHE	0	0.005	0.000	13.183	0.104	0.104	0.000	0.000	0.000	0.000
127	A	173	MET	0	0.021	0.010	13.362	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	174	PRO	0	0.026	0.008	13.949	0.088	0.088	0.000	0.000	0.000	0.000
129	A	175	TYR	0	0.019	0.009	16.944	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	176	GLU	-1	-0.782	-0.905	19.587	-0.300	-0.300	0.000	0.000	0.000	0.000
131	A	177	LEU	0	-0.066	-0.019	15.358	0.015	0.015	0.000	0.000	0.000	0.000
132	A	178	LEU	0	0.028	-0.009	18.989	0.005	0.005	0.000	0.000	0.000	0.000
133	A	179	ALA	0	-0.038	0.002	21.988	0.029	0.029	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.879	-0.933	24.663	-0.285	-0.285	0.000	0.000	0.000	0.000
135	A	181	ASP	-1	-0.868	-0.923	25.798	-0.202	-0.202	0.000	0.000	0.000	0.000
136	A	182	ALA	0	0.028	0.011	26.846	0.007	0.007	0.000	0.000	0.000	0.000
137	A	183	GLY	0	-0.008	-0.001	27.933	0.012	0.012	0.000	0.000	0.000	0.000
138	A	184	LYS	1	0.859	0.895	29.676	0.211	0.211	0.000	0.000	0.000	0.000
139	A	185	LEU	0	-0.009	0.001	23.702	0.008	0.008	0.000	0.000	0.000	0.000
140	A	186	GLU	-1	-0.813	-0.894	27.952	-0.157	-0.157	0.000	0.000	0.000	0.000
141	A	187	GLY	0	-0.014	0.001	30.129	0.010	0.010	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.018	0.017	29.197	0.011	0.011	0.000	0.000	0.000	0.000
143	A	189	ASN	0	0.047	0.033	27.255	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	190	ASN	0	-0.015	-0.025	27.504	0.007	0.007	0.000	0.000	0.000	0.000
145	A	191	SER	0	-0.005	0.002	27.913	0.010	0.010	0.000	0.000	0.000	0.000
146	A	192	VAL	0	0.023	0.006	27.348	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	193	LEU	0	-0.050	-0.020	23.390	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	194	SER	0	0.037	-0.014	26.757	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	195	GLY	0	0.022	0.017	29.013	0.002	0.002	0.000	0.000	0.000	0.000
150	A	196	ASN	0	0.055	0.028	28.300	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.009	-0.007	25.932	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	198	ALA	0	0.056	0.029	24.500	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	199	ASP	-1	-0.856	-0.934	23.488	-0.154	-0.154	0.000	0.000	0.000	0.000
154	A	200	LEU	0	-0.114	-0.052	22.778	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	201	LEU	0	0.027	0.005	18.612	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	202	ALA	0	0.011	0.000	18.842	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	203	ASN	0	-0.013	-0.009	18.710	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	204	TYR	0	-0.041	-0.009	14.473	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	205	ILE	0	0.026	0.002	14.146	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	206	ASN	0	-0.046	-0.022	13.913	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	207	GLY	0	0.066	0.042	14.701	0.020	0.020	0.000	0.000	0.000	0.000
162	A	208	MET	0	-0.044	-0.012	9.754	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	209	GLU	-1	-0.823	-0.909	10.154	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	210	GLU	-1	-0.921	-0.956	10.525	-0.059	-0.059	0.000	0.000	0.000	0.000
165	A	211	ASN	0	-0.024	-0.014	10.209	0.138	0.138	0.000	0.000	0.000	0.000
166	A	212	LEU	0	-0.018	-0.008	5.863	-0.367	-0.367	0.000	0.000	0.000	0.000
167	A	213	GLY	0	-0.056	-0.029	4.285	0.573	0.667	-0.001	-0.008	-0.085	0.000
168	A	214	ASN	0	-0.068	-0.044	5.240	-0.023	0.028	-0.001	0.000	-0.050	0.000
169	A	215	ILE	0	-0.007	0.022	5.401	-0.246	-0.246	0.000	0.000	0.000	0.000
170	A	216	THR	0	0.003	0.003	5.656	0.349	0.349	0.000	0.000	0.000	0.000
171	A	217	VAL	0	0.027	-0.015	6.286	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	218	GLU	-1	-0.939	-0.960	8.382	-0.535	-0.535	0.000	0.000	0.000	0.000
173	A	219	GLU	-1	-0.778	-0.868	9.709	-0.675	-0.675	0.000	0.000	0.000	0.000
174	A	220	VAL	0	-0.032	-0.008	6.740	0.063	0.063	0.000	0.000	0.000	0.000
175	A	221	PRO	0	-0.008	0.004	9.962	0.138	0.138	0.000	0.000	0.000	0.000
176	A	222	ARG	1	0.856	0.894	13.255	0.789	0.789	0.000	0.000	0.000	0.000
177	A	223	ILE	0	-0.007	0.004	9.603	0.083	0.083	0.000	0.000	0.000	0.000
178	A	224	VAL	0	0.023	0.005	11.141	0.102	0.102	0.000	0.000	0.000	0.000
179	A	225	ARG	1	0.961	0.985	13.727	0.554	0.554	0.000	0.000	0.000	0.000
180	A	226	THR	0	0.017	0.012	16.722	0.044	0.044	0.000	0.000	0.000	0.000
181	A	227	ILE	0	0.039	0.022	12.938	0.062	0.062	0.000	0.000	0.000	0.000
182	A	228	ARG	1	0.842	0.915	17.088	0.462	0.462	0.000	0.000	0.000	0.000
183	A	229	ASP	-1	-0.851	-0.915	18.983	-0.357	-0.357	0.000	0.000	0.000	0.000
184	A	230	MET	0	-0.014	-0.013	19.833	0.032	0.032	0.000	0.000	0.000	0.000
185	A	231	VAL	0	0.016	0.015	18.681	0.038	0.038	0.000	0.000	0.000	0.000
186	A	232	VAL	0	-0.002	-0.009	21.736	0.033	0.033	0.000	0.000	0.000	0.000
187	A	233	ALA	0	-0.041	-0.019	24.452	0.027	0.027	0.000	0.000	0.000	0.000
188	A	234	CYS	0	-0.050	-0.023	24.098	0.023	0.023	0.000	0.000	0.000	0.000
189	A	235	VAL	0	-0.018	-0.003	25.008	0.020	0.020	0.000	0.000	0.000	0.000
190	A	236	ALA	0	-0.064	-0.016	27.710	0.016	0.016	0.000	0.000	0.000	0.000
191	A	237	ALA	0	0.014	0.018	30.399	0.005	0.005	0.000	0.000	0.000	0.000
192	A	238	VAL	0	-0.037	-0.029	32.369	0.003	0.003	0.000	0.000	0.000	0.000
193	A	239	ARG	1	0.894	0.939	34.189	0.123	0.123	0.000	0.000	0.000	0.000
194	A	240	PRO	0	0.009	0.022	34.580	0.006	0.006	0.000	0.000	0.000	0.000
195	A	241	ASP	-1	-0.879	-0.964	37.672	-0.080	-0.080	0.000	0.000	0.000	0.000
196	A	242	ALA	0	0.025	-0.009	39.063	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	243	GLY	0	-0.029	-0.015	41.124	0.001	0.001	0.000	0.000	0.000	0.000
198	A	244	GLY	0	-0.030	-0.015	36.739	0.003	0.003	0.000	0.000	0.000	0.000
199	A	245	SER	0	-0.043	-0.005	35.894	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	246	GLN	0	-0.109	-0.037	37.480	0.003	0.003	0.000	0.000	0.000	0.000
201	A	247	ALA	0	0.010	0.003	34.296	0.000	0.000	0.000	0.000	0.000	0.000
202	A	248	LYS	1	0.869	0.938	34.408	0.076	0.076	0.000	0.000	0.000	0.000
203	A	249	MET	0	0.008	0.025	29.399	0.003	0.003	0.000	0.000	0.000	0.000
204	A	250	GLY	0	-0.003	-0.007	28.749	0.010	0.010	0.000	0.000	0.000	0.000
205	A	251	VAL	0	-0.046	-0.031	28.358	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	252	MET	0	0.001	0.020	22.159	0.001	0.001	0.000	0.000	0.000	0.000
207	A	253	GLU	-1	-0.751	-0.865	25.111	-0.205	-0.205	0.000	0.000	0.000	0.000
208	A	254	ARG	1	0.839	0.924	26.432	0.107	0.107	0.000	0.000	0.000	0.000
209	A	255	ALA	0	-0.034	-0.018	27.406	0.001	0.001	0.000	0.000	0.000	0.000
210	A	256	HIS	1	0.813	0.873	21.290	0.263	0.263	0.000	0.000	0.000	0.000
211	A	257	ARG	1	0.898	0.956	25.945	0.149	0.149	0.000	0.000	0.000	0.000
212	A	258	TYR	0	-0.058	-0.050	28.427	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	259	ILE	0	-0.040	-0.039	26.783	0.001	0.001	0.000	0.000	0.000	0.000
214	A	260	HIS	0	-0.035	-0.021	25.398	0.014	0.014	0.000	0.000	0.000	0.000
215	A	261	LEU	0	0.010	0.009	28.129	0.001	0.001	0.000	0.000	0.000	0.000
216	A	262	ASN	0	-0.022	-0.005	31.790	0.006	0.006	0.000	0.000	0.000	0.000
217	A	263	LEU	0	0.001	0.012	27.421	0.007	0.007	0.000	0.000	0.000	0.000
218	A	264	ASN	0	0.029	-0.004	30.939	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	265	SER	0	0.009	-0.005	33.631	0.008	0.008	0.000	0.000	0.000	0.000
220	A	266	GLY	0	-0.002	-0.012	35.307	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	267	ASP	-1	-0.896	-0.906	36.709	-0.109	-0.109	0.000	0.000	0.000	0.000
222	A	268	LEU	0	-0.020	-0.007	30.393	0.003	0.003	0.000	0.000	0.000	0.000
223	A	269	THR	0	-0.026	-0.013	33.663	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	270	PRO	0	0.007	-0.026	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	271	GLU	-1	-0.783	-0.878	33.829	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	272	THR	0	0.017	0.011	35.749	0.006	0.006	0.000	0.000	0.000	0.000
227	A	273	ILE	0	0.031	0.030	30.446	0.001	0.001	0.000	0.000	0.000	0.000
228	A	274	CYS	0	-0.094	-0.042	34.335	0.002	0.002	0.000	0.000	0.000	0.000
229	A	275	ARG	1	0.884	0.931	35.640	0.091	0.091	0.000	0.000	0.000	0.000
230	A	276	GLU	-1	-0.795	-0.858	36.926	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	277	LEU	0	-0.029	-0.003	31.252	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	278	GLY	0	-0.010	0.010	35.522	0.003	0.003	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.074	-0.035	33.237	0.005	0.005	0.000	0.000	0.000	0.000
234	A	280	SER	0	0.048	0.020	36.001	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	281	ARG	1	0.915	0.912	33.471	0.082	0.082	0.000	0.000	0.000	0.000
236	A	282	THR	0	0.018	-0.005	32.954	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	283	ARG	1	0.877	0.949	30.686	0.069	0.069	0.000	0.000	0.000	0.000
238	A	284	LEU	0	0.032	0.016	29.172	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	285	TYR	0	-0.088	-0.080	27.049	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	286	GLN	0	0.022	0.009	26.847	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	287	LEU	0	-0.026	-0.007	25.226	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	288	PHE	0	0.010	-0.014	23.493	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	289	GLU	-1	-0.846	-0.881	23.116	-0.102	-0.102	0.000	0.000	0.000	0.000
244	A	290	PRO	0	-0.051	-0.023	18.526	0.000	0.000	0.000	0.000	0.000	0.000
245	A	291	SER	0	-0.002	0.005	18.122	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	292	GLY	0	0.010	0.006	19.531	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	293	GLY	0	0.054	0.036	21.826	0.018	0.018	0.000	0.000	0.000	0.000
248	A	294	VAL	0	0.007	-0.016	24.725	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	295	LEU	0	0.010	0.002	27.158	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	296	ASN	0	-0.022	-0.011	20.883	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	297	TYR	0	0.030	0.015	20.521	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	298	ILE	0	0.046	0.023	23.683	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	299	ARG	1	0.929	0.968	26.163	0.148	0.148	0.000	0.000	0.000	0.000
254	A	300	ARG	1	0.995	1.004	15.625	0.489	0.489	0.000	0.000	0.000	0.000
255	A	301	ARG	1	0.880	0.947	20.495	0.337	0.337	0.000	0.000	0.000	0.000
256	A	302	ARG	1	0.876	0.921	23.862	0.163	0.163	0.000	0.000	0.000	0.000
257	A	303	LEU	0	-0.059	-0.015	21.725	0.002	0.002	0.000	0.000	0.000	0.000
258	A	304	LEU	0	-0.025	-0.045	18.814	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	305	GLN	0	-0.030	0.003	23.228	0.005	0.005	0.000	0.000	0.000	0.000
260	A	306	ALA	0	0.018	0.011	26.392	0.005	0.005	0.000	0.000	0.000	0.000
261	A	307	TYR	0	-0.045	-0.025	20.491	0.003	0.003	0.000	0.000	0.000	0.000
262	A	308	ALA	0	-0.042	-0.023	23.840	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	309	GLU	-1	-0.957	-0.949	25.830	-0.221	-0.221	0.000	0.000	0.000	0.000
264	A	370	GLY	0	0.040	0.020	17.964	0.010	0.010	0.000	0.000	0.000	0.000
265	A	371	ALA	0	-0.044	-0.017	13.628	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	372	THR	0	-0.023	-0.025	15.419	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	373	ILE	0	0.077	0.031	14.006	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	374	GLY	0	0.017	0.000	14.655	-0.074	-0.074	0.000	0.000	0.000	0.000
269	A	375	ASP	-1	-0.854	-0.915	13.307	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	376	TRP	0	-0.016	-0.004	10.470	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	377	LEU	0	0.006	0.011	10.916	-0.173	-0.173	0.000	0.000	0.000	0.000
272	A	378	LYS	1	0.852	0.928	13.136	0.113	0.113	0.000	0.000	0.000	0.000
273	A	379	SER	0	-0.054	-0.025	10.063	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	380	VAL	0	0.007	0.020	10.264	-0.108	-0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:SER)