FMO DATABASE

FMODB ID: 3J5QL

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	OptH
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	-3783839.778888
FMO2-HF: Nuclear repulsion	3675578.252681
FMO2-HF: Total energy	-108261.526207
FMO2-MP2: Total energy	-108576.429599

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.
-3.878	-0.392	-0.016	-1.444	-2.026	0

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 : 0.004 / q_NPA : -0.001

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	0.043	0.022	3.835	-1.616	0.516	-0.032	-1.091	-1.009	-0.001
4	A	50	SER	0	0.008	0.012	7.207	-0.258	-0.258	0.000	0.000	0.000	0.000
5	A	51	THR	0	-0.041	-0.020	10.595	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	52	ARG	1	0.921	0.983	13.248	-0.656	-0.656	0.000	0.000	0.000	0.000
7	A	53	ASP	-1	-0.882	-0.953	17.342	0.225	0.225	0.000	0.000	0.000	0.000
8	A	54	LEU	0	0.065	0.014	19.688	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	55	PRO	0	-0.033	-0.017	19.621	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	56	PRO	0	-0.061	-0.022	21.896	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	57	GLN	0	0.077	0.055	25.023	0.016	0.016	0.000	0.000	0.000	0.000
12	A	58	GLU	-1	-0.878	-0.945	28.289	0.118	0.118	0.000	0.000	0.000	0.000
13	A	59	GLN	0	-0.028	-0.004	24.310	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	60	PHE	0	0.064	0.046	24.262	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.909	0.948	25.616	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	62	SER	0	-0.023	-0.004	21.136	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	63	TRP	0	0.040	0.011	18.052	0.002	0.002	0.000	0.000	0.000	0.000
18	A	64	ARG	1	0.938	0.966	21.703	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	65	ALA	0	-0.035	-0.010	22.307	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	66	HIS	1	0.856	0.913	17.476	-0.224	-0.224	0.000	0.000	0.000	0.000
21	A	67	MET	0	0.094	0.045	18.387	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.035	0.042	20.493	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	69	PRO	0	-0.071	-0.035	19.187	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	70	LEU	0	-0.037	-0.010	17.946	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	71	VAL	0	-0.035	-0.031	21.437	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	72	ASP	-1	-0.883	-0.938	24.294	0.012	0.012	0.000	0.000	0.000	0.000
27	A	73	VAL	0	0.005	0.003	24.286	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	74	ARG	1	0.925	0.944	27.463	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	75	LEU	0	0.069	0.035	29.559	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	76	PRO	0	-0.048	-0.020	31.048	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	77	ASP	-1	-0.909	-0.961	34.070	0.019	0.019	0.000	0.000	0.000	0.000
32	A	78	GLY	0	-0.048	-0.023	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	79	VAL	0	-0.037	-0.007	32.518	0.003	0.003	0.000	0.000	0.000	0.000
34	A	80	SER	0	0.027	0.021	35.340	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	81	GLU	-1	-0.933	-0.998	31.755	0.081	0.081	0.000	0.000	0.000	0.000
36	A	82	GLU	-1	-0.991	-0.986	31.900	0.096	0.096	0.000	0.000	0.000	0.000
37	A	83	ASP	-1	-0.865	-0.932	32.845	0.084	0.084	0.000	0.000	0.000	0.000
38	A	84	GLY	0	-0.027	0.006	29.199	0.010	0.010	0.000	0.000	0.000	0.000
39	A	85	PHE	0	-0.094	-0.088	23.736	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	86	PRO	0	0.036	0.040	23.525	0.011	0.011	0.000	0.000	0.000	0.000
41	A	87	ALA	0	-0.002	-0.006	20.609	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	88	GLU	-1	-0.929	-0.992	15.403	0.502	0.502	0.000	0.000	0.000	0.000
43	A	89	LEU	0	-0.040	-0.014	13.508	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	90	THR	0	-0.026	-0.019	9.168	0.213	0.213	0.000	0.000	0.000	0.000
45	A	91	GLY	0	0.030	0.024	8.230	-0.111	-0.111	0.000	0.000	0.000	0.000
46	A	92	TRP	0	-0.026	-0.030	3.528	-0.308	0.348	0.019	-0.262	-0.413	0.001
47	A	93	HIS	0	-0.005	0.007	3.674	-0.172	0.097	0.000	-0.039	-0.230	0.000
48	A	94	LEU	0	-0.007	0.011	4.187	-1.700	-1.425	-0.001	-0.043	-0.231	0.000
49	A	95	GLY	0	-0.029	-0.023	6.301	0.515	0.515	0.000	0.000	0.000	0.000
50	A	96	ASP	-1	-0.897	-0.968	8.303	-1.064	-1.064	0.000	0.000	0.000	0.000
51	A	97	LEU	0	-0.039	0.001	10.338	0.130	0.130	0.000	0.000	0.000	0.000
52	A	98	LEU	0	-0.043	-0.017	7.767	-0.298	-0.298	0.000	0.000	0.000	0.000
53	A	99	ILE	0	0.035	0.016	8.301	0.216	0.216	0.000	0.000	0.000	0.000
54	A	100	VAL	0	-0.032	-0.031	8.958	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	101	GLN	0	0.010	0.010	10.411	0.098	0.098	0.000	0.000	0.000	0.000
56	A	102	GLN	0	-0.020	-0.021	13.305	0.089	0.089	0.000	0.000	0.000	0.000
57	A	103	VAL	0	0.030	0.013	16.508	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	104	THR	0	-0.015	-0.008	19.411	0.022	0.022	0.000	0.000	0.000	0.000
59	A	105	PRO	0	0.093	0.051	22.329	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	106	ALA	0	-0.004	0.015	26.091	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	107	HIS	0	-0.046	-0.037	23.809	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	108	SER	0	-0.063	-0.024	28.751	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	109	TYR	0	0.003	-0.026	25.875	0.006	0.006	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.905	-0.957	27.792	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	111	ARG	1	0.799	0.904	23.079	0.150	0.150	0.000	0.000	0.000	0.000
66	A	112	SER	0	0.078	0.014	27.401	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	113	GLN	0	0.015	-0.020	29.884	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	114	THR	0	-0.018	-0.019	31.707	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	115	MET	0	0.038	0.046	25.544	0.001	0.001	0.000	0.000	0.000	0.000
70	A	116	LEU	0	0.034	0.015	26.192	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	117	ARG	1	0.872	0.946	28.543	0.047	0.047	0.000	0.000	0.000	0.000
72	A	118	SER	0	-0.068	-0.053	28.023	0.001	0.001	0.000	0.000	0.000	0.000
73	A	119	SER	0	0.022	0.043	23.086	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	120	PRO	0	0.016	0.000	20.859	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	121	ILE	0	-0.041	-0.008	18.474	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	122	ASP	-1	-0.805	-0.897	20.421	-0.257	-0.257	0.000	0.000	0.000	0.000
77	A	123	HIS	0	0.021	0.015	14.578	0.050	0.050	0.000	0.000	0.000	0.000
78	A	124	TRP	0	0.014	-0.001	18.895	0.058	0.058	0.000	0.000	0.000	0.000
79	A	125	ASN	0	-0.015	-0.023	17.930	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	126	VAL	0	0.031	0.016	17.993	0.034	0.034	0.000	0.000	0.000	0.000
81	A	127	GLY	0	0.001	-0.004	17.686	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	128	LEU	0	-0.020	0.018	18.696	0.022	0.022	0.000	0.000	0.000	0.000
83	A	129	PHE	0	0.009	-0.003	19.796	0.010	0.010	0.000	0.000	0.000	0.000
84	A	130	ARG	1	0.870	0.926	15.897	0.153	0.153	0.000	0.000	0.000	0.000
85	A	131	SER	0	0.032	0.004	22.208	0.004	0.004	0.000	0.000	0.000	0.000
86	A	132	GLY	0	0.087	0.039	24.416	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	133	ARG	1	0.889	0.942	27.065	0.038	0.038	0.000	0.000	0.000	0.000
88	A	134	SER	0	-0.032	-0.009	26.254	0.006	0.006	0.000	0.000	0.000	0.000
89	A	135	TRP	0	0.019	0.014	28.360	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	136	THR	0	-0.025	-0.021	27.583	0.003	0.003	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.875	-0.920	30.500	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	138	ALA	0	0.028	-0.019	30.589	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	139	ASP	-1	-0.757	-0.882	32.731	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	140	ARG	1	0.954	0.968	35.675	0.055	0.055	0.000	0.000	0.000	0.000
95	A	141	ARG	0	-0.056	0.100	35.479	0.003	0.003	0.000	0.000	0.000	0.000
96	A	142	VAL	0	-0.031	-0.027	33.908	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	143	THR	0	-0.006	0.008	29.639	0.002	0.002	0.000	0.000	0.000	0.000
98	A	144	GLU	-1	-0.889	-0.959	31.200	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	145	THR	0	-0.005	0.019	24.956	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	146	GLY	0	-0.007	-0.032	28.227	0.012	0.012	0.000	0.000	0.000	0.000
101	A	147	PRO	0	-0.061	-0.040	25.826	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	148	GLY	0	-0.004	-0.001	24.220	0.000	0.000	0.000	0.000	0.000	0.000
103	A	149	GLU	-1	-0.853	-0.908	25.219	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	150	PHE	0	0.000	-0.022	18.998	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	151	PHE	0	-0.035	0.001	20.326	0.014	0.014	0.000	0.000	0.000	0.000
106	A	152	PHE	0	0.026	0.003	22.442	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	153	ARG	1	0.898	0.952	22.945	0.170	0.170	0.000	0.000	0.000	0.000
108	A	154	SER	0	0.050	0.043	22.479	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	155	LEU	0	-0.036	-0.014	18.716	0.027	0.027	0.000	0.000	0.000	0.000
110	A	156	GLY	0	0.063	0.033	23.133	0.017	0.017	0.000	0.000	0.000	0.000
111	A	157	TYR	0	-0.001	0.008	25.986	0.022	0.022	0.000	0.000	0.000	0.000
112	A	158	PRO	0	-0.059	-0.031	27.502	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	159	TYR	0	-0.027	-0.017	23.114	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	160	ARG	1	0.871	0.950	29.215	0.068	0.068	0.000	0.000	0.000	0.000
115	A	161	GLY	0	0.040	0.008	29.715	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	162	ARG	1	0.951	0.978	29.786	0.022	0.022	0.000	0.000	0.000	0.000
117	A	163	MET	0	-0.027	0.009	22.998	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	164	THR	0	-0.008	0.020	28.137	0.010	0.010	0.000	0.000	0.000	0.000
119	A	165	ASP	-1	-0.939	-0.972	26.393	0.036	0.036	0.000	0.000	0.000	0.000
120	A	166	ALA	0	0.002	-0.017	23.641	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	167	ALA	0	0.025	0.031	19.711	0.021	0.021	0.000	0.000	0.000	0.000
122	A	168	SER	0	-0.033	-0.025	18.734	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	169	ILE	0	-0.003	0.003	12.324	0.019	0.019	0.000	0.000	0.000	0.000
124	A	170	LEU	0	-0.041	-0.013	14.451	0.000	0.000	0.000	0.000	0.000	0.000
125	A	171	LEU	0	0.028	0.009	13.079	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	172	PHE	0	0.019	0.013	13.175	0.104	0.104	0.000	0.000	0.000	0.000
127	A	173	MET	0	0.014	0.006	13.365	-0.124	-0.124	0.000	0.000	0.000	0.000
128	A	174	PRO	0	0.032	0.010	13.969	0.088	0.088	0.000	0.000	0.000	0.000
129	A	175	TYR	0	0.052	0.017	16.957	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	176	GLU	-1	-0.826	-0.940	19.640	-0.320	-0.320	0.000	0.000	0.000	0.000
131	A	177	LEU	0	-0.071	-0.023	15.355	0.009	0.009	0.000	0.000	0.000	0.000
132	A	178	LEU	0	0.027	-0.014	19.000	0.001	0.001	0.000	0.000	0.000	0.000
133	A	179	ALA	0	-0.035	0.004	21.995	0.028	0.028	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.853	-0.918	24.675	-0.273	-0.273	0.000	0.000	0.000	0.000
135	A	181	ASP	-1	-0.948	-0.971	25.799	-0.239	-0.239	0.000	0.000	0.000	0.000
136	A	182	ALA	0	0.007	-0.013	26.871	0.008	0.008	0.000	0.000	0.000	0.000
137	A	183	GLY	0	0.001	0.004	27.939	0.012	0.012	0.000	0.000	0.000	0.000
138	A	184	LYS	1	0.958	0.956	29.875	0.179	0.179	0.000	0.000	0.000	0.000
139	A	185	LEU	0	0.000	0.011	23.915	0.009	0.009	0.000	0.000	0.000	0.000
140	A	186	GLU	-1	-0.887	-0.939	27.952	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	187	GLY	0	-0.026	-0.012	30.131	0.010	0.010	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.019	0.020	29.102	0.011	0.011	0.000	0.000	0.000	0.000
143	A	189	ASN	0	0.053	0.046	27.124	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	190	ASN	0	-0.044	-0.041	27.497	0.007	0.007	0.000	0.000	0.000	0.000
145	A	191	SER	0	-0.009	-0.010	27.897	0.011	0.011	0.000	0.000	0.000	0.000
146	A	192	VAL	0	0.033	0.006	27.335	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	193	LEU	0	-0.053	-0.020	23.394	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	194	SER	0	0.047	0.008	26.736	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	195	GLY	0	0.042	0.021	29.050	0.002	0.002	0.000	0.000	0.000	0.000
150	A	196	ASN	0	0.055	0.024	28.334	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	197	LEU	0	0.006	0.000	25.590	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	198	ALA	0	0.051	0.024	24.527	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	199	ASP	-1	-0.870	-0.933	23.522	-0.155	-0.155	0.000	0.000	0.000	0.000
154	A	200	LEU	0	-0.105	-0.044	22.713	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	201	LEU	0	0.015	-0.003	18.527	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	202	ALA	0	0.002	-0.003	18.875	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	203	ASN	0	0.014	0.003	18.741	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	204	TYR	0	-0.028	-0.007	14.510	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	205	ILE	0	0.018	-0.001	14.141	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	206	ASN	0	-0.002	0.010	13.944	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	207	GLY	0	0.076	0.046	14.724	0.022	0.022	0.000	0.000	0.000	0.000
162	A	208	MET	0	-0.046	-0.019	9.742	-0.091	-0.091	0.000	0.000	0.000	0.000
163	A	209	GLU	-1	-0.897	-0.973	10.176	-0.173	-0.173	0.000	0.000	0.000	0.000
164	A	210	GLU	-1	-0.965	-0.978	10.545	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	211	ASN	0	0.164	0.054	10.218	0.176	0.176	0.000	0.000	0.000	0.000
166	A	212	LEU	0	0.126	0.426	6.111	-0.384	-0.384	0.000	0.000	0.000	0.000
167	A	213	GLY	0	-0.134	-0.067	4.276	0.574	0.667	-0.001	-0.008	-0.084	0.000
168	A	214	ASN	0	-0.324	-0.505	5.235	0.103	0.164	-0.001	-0.001	-0.059	0.000
169	A	215	ILE	0	0.015	0.026	5.373	-0.262	-0.262	0.000	0.000	0.000	0.000
170	A	216	THR	0	0.013	0.024	5.642	0.307	0.307	0.000	0.000	0.000	0.000
171	A	217	VAL	0	0.017	-0.024	6.169	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	218	GLU	-1	-0.910	-0.950	8.375	-0.559	-0.559	0.000	0.000	0.000	0.000
173	A	219	GLU	-1	-0.934	-0.967	9.928	-0.836	-0.836	0.000	0.000	0.000	0.000
174	A	220	VAL	0	-0.019	0.004	7.073	0.072	0.072	0.000	0.000	0.000	0.000
175	A	221	PRO	0	-0.020	0.002	9.976	0.142	0.142	0.000	0.000	0.000	0.000
176	A	222	ARG	1	0.982	0.968	13.270	0.759	0.759	0.000	0.000	0.000	0.000
177	A	223	ILE	0	0.011	0.018	9.534	0.087	0.087	0.000	0.000	0.000	0.000
178	A	224	VAL	0	0.010	-0.002	11.300	0.110	0.110	0.000	0.000	0.000	0.000
179	A	225	ARG	1	0.948	0.973	13.726	0.578	0.578	0.000	0.000	0.000	0.000
180	A	226	THR	0	-0.004	0.012	16.449	0.087	0.087	0.000	0.000	0.000	0.000
181	A	227	ILE	0	0.048	0.021	12.996	0.058	0.058	0.000	0.000	0.000	0.000
182	A	228	ARG	1	0.890	0.958	17.100	0.497	0.497	0.000	0.000	0.000	0.000
183	A	229	ASP	-1	-0.878	-0.946	18.981	-0.356	-0.356	0.000	0.000	0.000	0.000
184	A	230	MET	0	-0.028	-0.019	19.287	0.033	0.033	0.000	0.000	0.000	0.000
185	A	231	VAL	0	0.004	0.007	18.658	0.038	0.038	0.000	0.000	0.000	0.000
186	A	232	VAL	0	-0.003	-0.006	21.727	0.035	0.035	0.000	0.000	0.000	0.000
187	A	233	ALA	0	-0.034	-0.013	24.448	0.028	0.028	0.000	0.000	0.000	0.000
188	A	234	CYS	0	-0.050	-0.024	24.083	0.025	0.025	0.000	0.000	0.000	0.000
189	A	235	VAL	0	-0.015	0.002	25.005	0.021	0.021	0.000	0.000	0.000	0.000
190	A	236	ALA	0	-0.083	-0.028	27.701	0.017	0.017	0.000	0.000	0.000	0.000
191	A	237	ALA	0	0.018	0.019	30.409	0.006	0.006	0.000	0.000	0.000	0.000
192	A	238	VAL	0	-0.033	-0.028	32.358	0.003	0.003	0.000	0.000	0.000	0.000
193	A	239	ARG	1	0.884	0.936	34.379	0.126	0.126	0.000	0.000	0.000	0.000
194	A	240	PRO	0	0.011	0.018	34.592	0.006	0.006	0.000	0.000	0.000	0.000
195	A	241	ASP	-1	-0.908	-0.971	37.665	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	242	ALA	0	0.045	-0.013	39.060	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	243	GLY	0	-0.051	-0.016	41.758	0.003	0.003	0.000	0.000	0.000	0.000
198	A	244	GLY	0	0.061	-0.094	38.451	0.004	0.004	0.000	0.000	0.000	0.000
199	A	245	SER	0	-0.082	-0.002	36.982	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	246	GLN	0	-0.127	-0.036	37.460	0.001	0.001	0.000	0.000	0.000	0.000
201	A	247	ALA	0	0.019	0.009	34.299	0.000	0.000	0.000	0.000	0.000	0.000
202	A	248	LYS	1	0.908	0.969	34.426	0.076	0.076	0.000	0.000	0.000	0.000
203	A	249	MET	0	-0.003	0.024	29.402	0.002	0.002	0.000	0.000	0.000	0.000
204	A	250	GLY	0	0.009	-0.001	28.761	0.010	0.010	0.000	0.000	0.000	0.000
205	A	251	VAL	0	-0.046	-0.032	28.394	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	252	MET	0	-0.016	0.013	22.196	0.002	0.002	0.000	0.000	0.000	0.000
207	A	253	GLU	-1	-0.799	-0.917	25.131	-0.208	-0.208	0.000	0.000	0.000	0.000
208	A	254	ARG	1	0.873	0.940	26.447	0.112	0.112	0.000	0.000	0.000	0.000
209	A	255	ALA	0	-0.032	-0.015	27.418	0.001	0.001	0.000	0.000	0.000	0.000
210	A	256	HIS	1	0.802	0.865	21.106	0.273	0.273	0.000	0.000	0.000	0.000
211	A	257	ARG	1	0.944	0.996	25.965	0.152	0.152	0.000	0.000	0.000	0.000
212	A	258	TYR	0	-0.055	-0.032	28.444	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	259	ILE	0	-0.031	-0.036	26.608	0.001	0.001	0.000	0.000	0.000	0.000
214	A	260	HIS	0	-0.040	-0.019	25.381	0.016	0.016	0.000	0.000	0.000	0.000
215	A	261	LEU	0	0.008	0.009	28.149	0.002	0.002	0.000	0.000	0.000	0.000
216	A	262	ASN	0	-0.031	-0.008	31.810	0.008	0.008	0.000	0.000	0.000	0.000
217	A	263	LEU	0	0.000	0.008	27.472	0.007	0.007	0.000	0.000	0.000	0.000
218	A	264	ASN	0	0.011	-0.017	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	265	SER	0	0.022	0.039	33.657	0.010	0.010	0.000	0.000	0.000	0.000
220	A	266	GLY	0	0.006	-0.014	35.335	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	267	ASP	-1	-0.946	-0.957	36.739	-0.111	-0.111	0.000	0.000	0.000	0.000
222	A	268	LEU	0	-0.003	0.000	30.415	0.003	0.003	0.000	0.000	0.000	0.000
223	A	269	THR	0	-0.031	-0.021	33.693	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	270	PRO	0	-0.006	-0.033	32.105	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	271	GLU	-1	-0.898	-0.956	33.859	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	272	THR	0	-0.008	0.007	35.543	0.006	0.006	0.000	0.000	0.000	0.000
227	A	273	ILE	0	0.078	0.045	30.403	0.001	0.001	0.000	0.000	0.000	0.000
228	A	274	CYS	0	-0.095	-0.043	34.330	0.002	0.002	0.000	0.000	0.000	0.000
229	A	275	ARG	1	0.956	0.982	35.665	0.092	0.092	0.000	0.000	0.000	0.000
230	A	276	GLU	-1	-0.892	-0.941	36.500	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	277	LEU	0	-0.027	-0.003	31.214	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	278	GLY	0	-0.035	-0.006	35.542	0.003	0.003	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.071	-0.034	33.305	0.005	0.005	0.000	0.000	0.000	0.000
234	A	280	SER	0	0.049	0.017	36.083	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	281	ARG	1	1.036	0.992	33.691	0.085	0.085	0.000	0.000	0.000	0.000
236	A	282	THR	0	0.015	0.001	32.937	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	283	ARG	1	0.975	0.996	30.223	0.068	0.068	0.000	0.000	0.000	0.000
238	A	284	LEU	0	0.028	0.019	29.175	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	285	TYR	0	-0.028	-0.026	27.605	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	286	GLN	0	-0.021	-0.017	26.830	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	287	LEU	0	-0.029	-0.009	25.209	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	288	PHE	0	0.003	-0.013	23.479	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	289	GLU	-1	-0.901	-0.938	23.040	-0.110	-0.110	0.000	0.000	0.000	0.000
244	A	290	PRO	0	-0.071	-0.032	18.526	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	291	SER	0	0.010	0.009	18.106	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	292	GLY	0	0.004	0.003	19.513	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	293	GLY	0	0.053	0.035	21.812	0.018	0.018	0.000	0.000	0.000	0.000
248	A	294	VAL	0	0.011	-0.013	24.707	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	295	LEU	0	0.005	-0.003	27.138	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	296	ASN	0	-0.001	0.002	21.067	0.003	0.003	0.000	0.000	0.000	0.000
251	A	297	TYR	0	0.024	0.011	20.373	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	298	ILE	0	0.050	0.028	23.715	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	299	ARG	1	0.927	0.964	26.278	0.154	0.154	0.000	0.000	0.000	0.000
254	A	300	ARG	1	0.995	1.009	15.797	0.504	0.504	0.000	0.000	0.000	0.000
255	A	301	ARG	1	0.941	0.977	19.629	0.364	0.364	0.000	0.000	0.000	0.000
256	A	302	ARG	1	0.925	0.958	23.890	0.168	0.168	0.000	0.000	0.000	0.000
257	A	303	LEU	0	-0.066	-0.019	21.829	0.003	0.003	0.000	0.000	0.000	0.000
258	A	304	LEU	0	-0.023	-0.039	18.829	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	305	GLN	0	-0.042	-0.008	23.255	0.004	0.004	0.000	0.000	0.000	0.000
260	A	306	ALA	0	0.018	0.010	26.417	0.006	0.006	0.000	0.000	0.000	0.000
261	A	307	TYR	0	-0.044	-0.029	20.712	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	308	ALA	0	-0.037	-0.014	23.890	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	309	GLU	-1	-0.955	-0.953	25.819	-0.248	-0.248	0.000	0.000	0.000	0.000
264	A	370	GLY	0	0.005	-0.015	17.970	0.018	0.018	0.000	0.000	0.000	0.000
265	A	371	ALA	0	0.001	0.022	13.655	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	372	THR	0	-0.026	-0.018	15.409	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	373	ILE	0	0.076	0.032	14.027	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	374	GLY	0	0.005	-0.006	14.662	-0.076	-0.076	0.000	0.000	0.000	0.000
269	A	375	ASP	-1	-0.917	-0.968	13.183	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	376	TRP	0	-0.039	-0.020	10.441	-0.123	-0.123	0.000	0.000	0.000	0.000
271	A	377	LEU	0	-0.013	0.000	10.930	-0.170	-0.170	0.000	0.000	0.000	0.000
272	A	378	LYS	1	0.943	0.978	13.156	0.142	0.142	0.000	0.000	0.000	0.000
273	A	379	SER	0	-0.057	-0.025	10.075	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	380	VAL	0	0.008	0.021	9.900	-0.096	-0.096	0.000	0.000	0.000	0.000

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