FMO DATABASE

FMODB ID: 5N2ZZ

Calculation Name: 4F3L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WTL8

Base Structure: X-ray

Registration Date: 2023-09-26

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4492815.289738
FMO2-HF: Nuclear repulsion	4361104.337945
FMO2-HF: Total energy	-131710.951792
FMO2-MP2: Total energy	-132092.517503

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:42:SER)

Summations of interaction energy for fragment #1(A:42: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.
-12.639	-9.161	0.161	-1.44	-2.198	0.004

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.014

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	44	LYS	1	0.916	0.941	3.751	-3.123	-1.449	-0.003	-0.799	-0.872	0.002
4	A	45	LYS	1	0.971	0.989	2.954	-5.178	-4.356	0.147	-0.236	-0.733	0.000
5	A	46	ARG	1	0.977	0.988	3.632	-3.725	-2.743	0.017	-0.405	-0.593	0.002
6	A	47	ARG	1	0.964	0.981	6.138	-1.098	-1.098	0.000	0.000	0.000	0.000
7	A	48	ASP	-1	-0.807	-0.902	7.805	1.439	1.439	0.000	0.000	0.000	0.000
8	A	49	GLN	0	0.034	0.018	7.234	0.291	0.291	0.000	0.000	0.000	0.000
9	A	50	PHE	0	0.041	0.022	10.084	-0.198	-0.198	0.000	0.000	0.000	0.000
10	A	51	ASN	0	-0.033	-0.025	11.833	-0.233	-0.233	0.000	0.000	0.000	0.000
11	A	52	VAL	0	0.013	0.010	13.037	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	53	LEU	0	0.047	0.031	13.182	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	54	ILE	0	-0.027	-0.008	16.037	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	55	LYS	1	0.939	0.963	17.605	-0.453	-0.453	0.000	0.000	0.000	0.000
15	A	56	GLU	-1	-0.889	-0.939	18.499	0.410	0.410	0.000	0.000	0.000	0.000
16	A	57	LEU	0	0.037	0.032	20.144	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	58	GLY	0	0.004	-0.021	21.823	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	59	SER	0	-0.136	-0.090	23.257	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	60	MET	0	0.044	0.024	23.278	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	61	LEU	0	-0.061	-0.008	25.653	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	62	PRO	0	0.040	0.041	28.527	0.001	0.001	0.000	0.000	0.000	0.000
22	A	63	GLY	0	0.039	0.001	32.240	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	64	ASN	0	-0.017	-0.001	32.907	0.010	0.010	0.000	0.000	0.000	0.000
24	A	65	ALA	0	0.049	0.023	32.110	0.008	0.008	0.000	0.000	0.000	0.000
25	A	66	ARG	1	0.914	0.977	25.816	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	67	LYS	1	0.895	0.933	26.518	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	68	MET	0	0.025	0.001	21.964	0.025	0.025	0.000	0.000	0.000	0.000
28	A	69	ASP	-1	-0.821	-0.865	21.194	0.259	0.259	0.000	0.000	0.000	0.000
29	A	70	LYS	1	0.921	0.951	13.495	-0.618	-0.618	0.000	0.000	0.000	0.000
30	A	71	SER	0	0.042	0.026	20.247	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.057	-0.068	22.861	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	73	VAL	0	-0.007	0.006	21.739	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	74	LEU	0	0.012	0.020	18.825	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	75	GLN	0	-0.035	-0.021	23.228	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	76	LYS	1	0.920	0.948	26.722	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	77	SER	0	0.009	-0.013	24.707	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	78	ILE	0	-0.035	-0.016	23.970	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	79	ASP	-1	-0.807	-0.892	27.607	0.107	0.107	0.000	0.000	0.000	0.000
39	A	80	PHE	0	-0.006	0.008	29.801	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	81	LEU	0	0.015	0.002	26.193	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	82	ARG	1	0.858	0.929	30.199	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	83	LYS	1	0.891	0.926	32.910	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	84	HIS	0	0.048	0.057	33.555	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.937	0.976	30.101	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	86	GLU	-1	-0.818	-0.889	35.759	0.075	0.075	0.000	0.000	0.000	0.000
46	A	87	THR	0	0.004	-0.012	38.540	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.017	-0.028	37.723	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	89	ALA	0	-0.031	-0.022	39.723	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	90	GLN	0	-0.088	-0.055	41.394	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	91	SER	0	-0.018	0.012	43.516	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	92	ASP	-1	-0.843	-0.897	45.294	0.057	0.057	0.000	0.000	0.000	0.000
52	A	93	ALA	0	0.031	0.030	46.883	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	94	SER	0	0.028	-0.006	46.283	0.003	0.003	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.860	-0.936	46.374	0.051	0.051	0.000	0.000	0.000	0.000
55	A	96	ILE	0	-0.025	-0.018	41.339	0.002	0.002	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.786	0.900	41.656	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	98	GLN	0	-0.067	-0.014	42.779	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	99	ASP	-1	-0.904	-0.954	41.229	0.057	0.057	0.000	0.000	0.000	0.000
59	A	100	TRP	0	-0.045	-0.028	42.034	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.835	0.930	35.687	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	102	PRO	0	0.033	0.030	38.969	0.002	0.002	0.000	0.000	0.000	0.000
62	A	103	THR	0	-0.043	-0.042	33.490	0.006	0.006	0.000	0.000	0.000	0.000
63	A	104	PHE	0	0.004	-0.016	34.949	0.005	0.005	0.000	0.000	0.000	0.000
64	A	105	LEU	0	0.014	0.047	36.111	0.002	0.002	0.000	0.000	0.000	0.000
65	A	106	SER	0	-0.001	-0.033	35.160	0.006	0.006	0.000	0.000	0.000	0.000
66	A	107	ASN	0	0.004	-0.039	34.161	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	108	GLU	-1	-0.925	-0.931	36.245	0.101	0.101	0.000	0.000	0.000	0.000
68	A	109	GLU	-1	-0.743	-0.844	38.127	0.070	0.070	0.000	0.000	0.000	0.000
69	A	110	PHE	0	-0.038	-0.026	40.154	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	111	THR	0	-0.028	-0.026	40.179	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	112	GLN	0	-0.006	0.000	42.724	0.001	0.001	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.006	0.004	44.702	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	114	MET	0	-0.028	-0.013	45.575	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	115	LEU	0	-0.036	-0.022	45.643	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.859	-0.920	48.641	0.052	0.052	0.000	0.000	0.000	0.000
76	A	117	ALA	0	-0.037	-0.023	50.304	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	118	LEU	0	-0.065	-0.032	49.292	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.747	-0.843	52.790	0.043	0.043	0.000	0.000	0.000	0.000
79	A	120	GLY	0	0.036	0.004	51.810	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	121	PHE	0	0.025	0.016	48.961	0.001	0.001	0.000	0.000	0.000	0.000
81	A	122	PHE	0	-0.023	-0.009	42.063	0.000	0.000	0.000	0.000	0.000	0.000
82	A	123	LEU	0	0.036	0.020	47.091	0.000	0.000	0.000	0.000	0.000	0.000
83	A	124	ALA	0	-0.026	-0.012	44.936	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	ILE	0	0.056	0.030	46.982	0.000	0.000	0.000	0.000	0.000	0.000
85	A	126	MET	0	-0.019	-0.012	44.791	0.002	0.002	0.000	0.000	0.000	0.000
86	A	127	THR	0	-0.034	-0.027	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	128	ASP	-1	-0.908	-0.941	51.775	0.065	0.065	0.000	0.000	0.000	0.000
88	A	129	GLY	0	0.052	0.025	52.873	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	130	SER	0	-0.072	-0.045	50.951	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	131	ILE	0	-0.033	-0.007	49.231	0.003	0.003	0.000	0.000	0.000	0.000
91	A	132	ILE	0	-0.042	-0.034	43.801	0.002	0.002	0.000	0.000	0.000	0.000
92	A	133	TYR	0	-0.037	-0.032	42.678	0.006	0.006	0.000	0.000	0.000	0.000
93	A	134	VAL	0	0.013	0.008	45.506	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	135	SER	0	-0.006	0.006	45.115	0.004	0.004	0.000	0.000	0.000	0.000
95	A	136	GLU	-1	-0.781	-0.871	46.190	0.068	0.068	0.000	0.000	0.000	0.000
96	A	137	SER	0	-0.009	-0.011	48.038	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	138	VAL	0	0.016	0.012	50.339	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	139	THR	0	-0.003	-0.020	52.194	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	140	SER	0	-0.043	-0.040	53.176	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	141	LEU	0	-0.072	-0.026	53.043	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	142	LEU	0	-0.028	-0.022	55.840	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.779	-0.844	57.256	0.042	0.042	0.000	0.000	0.000	0.000
103	A	144	HIS	0	-0.026	-0.014	55.308	0.000	0.000	0.000	0.000	0.000	0.000
104	A	145	LEU	0	0.013	0.017	52.318	0.001	0.001	0.000	0.000	0.000	0.000
105	A	146	PRO	0	0.045	0.006	47.998	0.000	0.000	0.000	0.000	0.000	0.000
106	A	147	SER	0	-0.022	-0.016	50.094	0.002	0.002	0.000	0.000	0.000	0.000
107	A	148	ASP	-1	-0.792	-0.859	51.208	0.055	0.055	0.000	0.000	0.000	0.000
108	A	149	LEU	0	-0.040	-0.016	51.716	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	VAL	0	-0.029	-0.029	46.378	0.001	0.001	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.931	-0.957	48.059	0.081	0.081	0.000	0.000	0.000	0.000
111	A	152	GLN	0	-0.038	-0.012	50.737	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	153	SER	0	-0.004	0.001	53.402	0.002	0.002	0.000	0.000	0.000	0.000
113	A	154	ILE	0	0.059	0.005	54.027	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	155	PHE	0	-0.029	-0.021	56.062	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	156	ASN	0	-0.036	-0.012	58.590	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	157	PHE	0	0.009	0.016	56.168	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	158	ILE	0	-0.011	0.013	57.984	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	159	PRO	0	0.031	0.020	62.098	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	GLU	-1	-0.873	-0.943	65.399	0.040	0.040	0.000	0.000	0.000	0.000
120	A	161	GLY	0	-0.066	-0.033	66.978	0.000	0.000	0.000	0.000	0.000	0.000
121	A	162	GLU	-1	-0.794	-0.886	63.726	0.041	0.041	0.000	0.000	0.000	0.000
122	A	163	HIS	0	-0.008	-0.004	62.360	0.002	0.002	0.000	0.000	0.000	0.000
123	A	164	SER	0	0.000	0.001	62.037	0.002	0.002	0.000	0.000	0.000	0.000
124	A	165	GLU	-1	-0.795	-0.872	62.092	0.045	0.045	0.000	0.000	0.000	0.000
125	A	166	VAL	0	0.047	0.023	57.439	0.001	0.001	0.000	0.000	0.000	0.000
126	A	167	TYR	0	0.031	0.018	57.755	0.002	0.002	0.000	0.000	0.000	0.000
127	A	168	LYS	1	0.817	0.897	58.038	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	169	ILE	0	-0.016	0.005	55.272	0.002	0.002	0.000	0.000	0.000	0.000
129	A	170	LEU	0	-0.013	-0.001	52.367	0.002	0.002	0.000	0.000	0.000	0.000
130	A	171	SER	0	-0.045	-0.028	53.368	0.003	0.003	0.000	0.000	0.000	0.000
131	A	172	THR	0	-0.088	-0.061	55.302	0.000	0.000	0.000	0.000	0.000	0.000
132	A	173	HIS	1	0.819	0.914	48.553	-0.068	-0.068	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.018	0.016	49.824	0.003	0.003	0.000	0.000	0.000	0.000
134	A	175	LEU	0	-0.070	-0.047	45.790	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	176	GLU	-1	-0.893	-0.926	44.729	0.090	0.090	0.000	0.000	0.000	0.000
136	A	177	SER	0	-0.043	-0.034	40.928	0.000	0.000	0.000	0.000	0.000	0.000
137	A	178	ASP	-1	-0.751	-0.850	39.617	0.099	0.099	0.000	0.000	0.000	0.000
138	A	179	SER	0	-0.022	-0.025	34.379	0.002	0.002	0.000	0.000	0.000	0.000
139	A	180	LEU	0	-0.098	-0.066	33.601	0.010	0.010	0.000	0.000	0.000	0.000
140	A	181	THR	0	-0.044	-0.029	36.020	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	182	PRO	0	0.007	0.005	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	183	GLU	-1	-0.762	-0.845	38.324	0.099	0.099	0.000	0.000	0.000	0.000
143	A	184	TYR	0	0.059	0.018	35.833	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	185	LEU	0	-0.028	-0.005	37.714	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	186	LYS	1	0.816	0.915	42.210	-0.089	-0.089	0.000	0.000	0.000	0.000
146	A	187	SER	0	0.057	-0.008	44.806	0.001	0.001	0.000	0.000	0.000	0.000
147	A	188	LYS	1	0.917	0.955	48.192	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	189	ASN	0	-0.022	-0.010	44.368	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	190	GLN	0	0.011	0.017	44.709	0.002	0.002	0.000	0.000	0.000	0.000
150	A	191	LEU	0	-0.035	-0.018	49.253	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	192	GLU	-1	-0.811	-0.898	51.973	0.052	0.052	0.000	0.000	0.000	0.000
152	A	193	PHE	0	-0.046	-0.024	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	194	CYS	0	-0.046	-0.008	57.324	0.001	0.001	0.000	0.000	0.000	0.000
154	A	195	CYS	0	-0.047	-0.006	59.487	0.000	0.000	0.000	0.000	0.000	0.000
155	A	196	HIS	0	-0.044	-0.047	61.386	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	197	MET	0	-0.037	-0.022	55.301	0.002	0.002	0.000	0.000	0.000	0.000
157	A	198	LEU	0	-0.022	-0.001	60.761	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	199	ARG	1	0.797	0.876	60.394	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	200	GLY	0	-0.015	-0.003	60.087	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	201	THR	0	-0.003	-0.031	61.212	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	202	ILE	0	0.007	0.001	61.983	0.001	0.001	0.000	0.000	0.000	0.000
162	A	203	ASP	-1	-0.880	-0.939	64.104	0.033	0.033	0.000	0.000	0.000	0.000
163	A	204	PRO	0	-0.019	-0.016	67.492	0.000	0.000	0.000	0.000	0.000	0.000
164	A	205	LYS	1	0.861	0.933	68.742	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	206	GLU	-1	-0.880	-0.913	67.325	0.035	0.035	0.000	0.000	0.000	0.000
166	A	207	PRO	0	-0.038	-0.012	69.919	0.001	0.001	0.000	0.000	0.000	0.000
167	A	208	SER	0	-0.009	-0.012	67.497	0.000	0.000	0.000	0.000	0.000	0.000
168	A	209	THR	0	0.033	0.018	66.468	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	210	TYR	0	-0.019	-0.018	63.877	0.002	0.002	0.000	0.000	0.000	0.000
170	A	211	GLU	-1	-0.743	-0.833	60.715	0.038	0.038	0.000	0.000	0.000	0.000
171	A	212	TYR	0	-0.035	-0.020	62.423	0.001	0.001	0.000	0.000	0.000	0.000
172	A	213	VAL	0	0.024	0.004	57.344	0.000	0.000	0.000	0.000	0.000	0.000
173	A	214	ARG	1	0.832	0.881	55.361	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	215	PHE	0	0.026	0.027	52.290	0.002	0.002	0.000	0.000	0.000	0.000
175	A	216	ILE	0	0.022	-0.003	49.753	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	217	GLY	0	0.013	0.006	47.645	0.003	0.003	0.000	0.000	0.000	0.000
177	A	218	ASN	0	-0.074	-0.045	43.878	0.002	0.002	0.000	0.000	0.000	0.000
178	A	219	PHE	0	-0.009	0.010	46.524	0.002	0.002	0.000	0.000	0.000	0.000
179	A	220	LYS	1	0.819	0.894	37.876	-0.114	-0.114	0.000	0.000	0.000	0.000
180	A	221	SER	0	0.029	-0.014	40.948	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	222	LEU	0	-0.012	-0.007	39.702	0.007	0.007	0.000	0.000	0.000	0.000
182	A	223	THR	0	-0.036	-0.010	35.197	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	248	ARG	1	0.988	0.991	43.564	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	249	VAL	0	-0.030	-0.024	43.852	0.005	0.005	0.000	0.000	0.000	0.000
185	A	250	CYS	0	-0.032	-0.006	44.054	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	251	PHE	0	0.028	0.018	46.717	0.001	0.001	0.000	0.000	0.000	0.000
187	A	252	VAL	0	-0.001	-0.008	42.949	0.001	0.001	0.000	0.000	0.000	0.000
188	A	253	ALA	0	0.003	-0.007	46.284	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	254	THR	0	0.010	0.008	47.225	0.002	0.002	0.000	0.000	0.000	0.000
190	A	255	VAL	0	-0.004	-0.001	49.121	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	256	ARG	1	0.870	0.919	52.445	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	257	LEU	0	0.025	0.012	54.716	0.000	0.000	0.000	0.000	0.000	0.000
193	A	258	ALA	0	-0.065	-0.032	58.183	0.000	0.000	0.000	0.000	0.000	0.000
194	A	259	THR	0	-0.045	-0.035	60.984	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	260	PRO	0	-0.026	0.001	59.504	0.001	0.001	0.000	0.000	0.000	0.000
196	A	261	GLN	0	-0.034	-0.023	58.065	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	262	PHE	0	-0.048	-0.046	58.441	0.001	0.001	0.000	0.000	0.000	0.000
198	A	263	ILE	0	-0.011	0.010	59.313	0.000	0.000	0.000	0.000	0.000	0.000
199	A	264	LYS	1	0.829	0.927	54.297	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	265	GLU	-1	-0.777	-0.884	57.104	0.039	0.039	0.000	0.000	0.000	0.000
201	A	266	MET	0	0.014	0.022	51.060	0.002	0.002	0.000	0.000	0.000	0.000
202	A	267	CYS	0	-0.071	-0.035	52.258	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	268	THR	0	-0.053	-0.051	48.081	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	269	VAL	0	-0.007	-0.005	48.540	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	270	GLU	-1	-0.937	-0.958	43.920	0.064	0.064	0.000	0.000	0.000	0.000
206	A	271	GLU	-1	-0.924	-0.963	43.653	0.064	0.064	0.000	0.000	0.000	0.000
207	A	272	PRO	0	-0.076	-0.041	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	273	ASN	0	-0.041	-0.030	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	274	GLU	-1	-0.830	-0.912	48.314	0.048	0.048	0.000	0.000	0.000	0.000
210	A	275	GLU	-1	-0.855	-0.931	50.582	0.035	0.035	0.000	0.000	0.000	0.000
211	A	276	PHE	0	-0.007	0.013	53.442	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	277	THR	0	-0.019	-0.017	56.099	0.000	0.000	0.000	0.000	0.000	0.000
213	A	278	SER	0	-0.025	-0.007	59.523	0.000	0.000	0.000	0.000	0.000	0.000
214	A	279	ARG	1	0.845	0.934	62.666	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	280	HIS	0	0.044	0.038	66.129	0.001	0.001	0.000	0.000	0.000	0.000
216	A	281	SER	0	0.040	0.005	69.409	0.000	0.000	0.000	0.000	0.000	0.000
217	A	282	LEU	0	-0.017	-0.020	73.045	0.001	0.001	0.000	0.000	0.000	0.000
218	A	283	GLU	-1	-0.852	-0.916	75.332	0.016	0.016	0.000	0.000	0.000	0.000
219	A	284	TRP	0	0.024	0.005	68.237	0.000	0.000	0.000	0.000	0.000	0.000
220	A	285	LYS	1	0.861	0.944	70.569	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	286	PHE	0	0.014	0.025	63.254	0.000	0.000	0.000	0.000	0.000	0.000
222	A	287	LEU	0	-0.049	-0.040	67.506	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	288	PHE	0	-0.056	-0.049	60.058	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	289	LEU	0	0.048	0.019	58.780	0.001	0.001	0.000	0.000	0.000	0.000
225	A	290	ASP	-1	-0.797	-0.887	56.364	0.029	0.029	0.000	0.000	0.000	0.000
226	A	291	HIS	0	0.010	-0.013	51.039	0.000	0.000	0.000	0.000	0.000	0.000
227	A	292	ARG	1	0.788	0.869	51.790	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	293	ALA	0	0.057	0.038	52.771	0.002	0.002	0.000	0.000	0.000	0.000
229	A	294	PRO	0	-0.018	-0.006	53.140	0.001	0.001	0.000	0.000	0.000	0.000
230	A	295	PRO	0	-0.062	-0.042	48.660	0.000	0.000	0.000	0.000	0.000	0.000
231	A	296	ILE	0	0.052	0.059	50.287	0.001	0.001	0.000	0.000	0.000	0.000
232	A	297	ILE	0	-0.017	-0.012	52.514	0.000	0.000	0.000	0.000	0.000	0.000
233	A	298	GLY	0	0.015	0.012	53.720	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	299	TYR	0	-0.070	-0.055	54.706	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	300	LEU	0	0.009	0.001	54.273	0.000	0.000	0.000	0.000	0.000	0.000
236	A	301	PRO	0	0.034	0.002	57.559	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	302	PHE	0	-0.036	-0.029	58.635	0.000	0.000	0.000	0.000	0.000	0.000
238	A	303	GLU	-1	-0.810	-0.870	58.817	0.024	0.024	0.000	0.000	0.000	0.000
239	A	304	VAL	0	0.059	0.043	61.872	0.000	0.000	0.000	0.000	0.000	0.000
240	A	305	LEU	0	-0.067	-0.007	64.027	0.000	0.000	0.000	0.000	0.000	0.000
241	A	306	GLY	0	-0.035	-0.010	66.657	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	307	THR	0	-0.027	-0.016	67.219	0.000	0.000	0.000	0.000	0.000	0.000
243	A	308	SER	0	-0.039	-0.071	69.552	0.000	0.000	0.000	0.000	0.000	0.000
244	A	309	GLY	0	0.008	-0.016	67.362	0.001	0.001	0.000	0.000	0.000	0.000
245	A	310	TYR	0	-0.026	-0.051	67.488	0.001	0.001	0.000	0.000	0.000	0.000
246	A	311	ASP	-1	-0.850	-0.878	68.353	0.022	0.022	0.000	0.000	0.000	0.000
247	A	312	TYR	0	-0.026	-0.014	63.067	0.000	0.000	0.000	0.000	0.000	0.000
248	A	313	TYR	0	-0.014	0.012	64.285	0.001	0.001	0.000	0.000	0.000	0.000
249	A	314	HIS	0	0.055	0.038	63.901	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	315	VAL	0	0.014	-0.009	66.697	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	316	ASP	-1	-0.831	-0.905	67.814	0.031	0.031	0.000	0.000	0.000	0.000
252	A	317	ASP	-1	-0.752	-0.864	65.200	0.033	0.033	0.000	0.000	0.000	0.000
253	A	318	LEU	0	-0.039	-0.011	68.880	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	319	GLU	-1	-0.865	-0.914	71.576	0.024	0.024	0.000	0.000	0.000	0.000
255	A	320	ASN	0	-0.001	-0.004	70.107	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	321	LEU	0	0.024	0.012	66.600	0.000	0.000	0.000	0.000	0.000	0.000
257	A	322	ALA	0	0.014	0.012	70.710	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	323	LYS	1	0.885	0.930	74.229	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	324	CYS	0	-0.050	-0.020	70.069	0.000	0.000	0.000	0.000	0.000	0.000
260	A	325	HIS	0	0.003	0.010	69.164	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	326	GLU	-1	-0.904	-0.955	73.758	0.020	0.020	0.000	0.000	0.000	0.000
262	A	327	HIS	0	-0.038	-0.014	72.502	0.000	0.000	0.000	0.000	0.000	0.000
263	A	328	LEU	0	-0.014	-0.004	70.551	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	329	MET	0	-0.050	-0.043	73.877	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	330	GLN	0	-0.040	0.014	77.206	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	331	TYR	0	-0.013	-0.013	75.060	0.000	0.000	0.000	0.000	0.000	0.000
267	A	332	GLY	0	-0.010	-0.001	74.662	0.000	0.000	0.000	0.000	0.000	0.000
268	A	333	LYS	1	0.848	0.911	70.086	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	334	GLY	0	0.038	0.013	69.221	0.000	0.000	0.000	0.000	0.000	0.000
270	A	335	LYS	1	0.843	0.922	62.640	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	336	SER	0	-0.020	-0.021	64.443	0.000	0.000	0.000	0.000	0.000	0.000
272	A	337	CYS	0	-0.013	-0.015	65.506	0.000	0.000	0.000	0.000	0.000	0.000
273	A	338	TYR	0	-0.004	-0.021	58.602	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	339	TYR	0	-0.080	-0.044	62.366	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	340	ARG	1	0.785	0.868	60.724	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	341	PHE	0	-0.024	-0.030	59.508	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	342	LEU	0	0.004	0.015	59.693	0.002	0.002	0.000	0.000	0.000	0.000
278	A	343	THR	0	-0.011	-0.017	55.171	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	344	LYS	1	0.812	0.885	56.281	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	345	GLY	0	-0.031	-0.016	54.594	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	346	GLN	0	-0.063	-0.038	55.627	0.001	0.001	0.000	0.000	0.000	0.000
282	A	347	GLN	0	0.062	0.042	51.258	0.001	0.001	0.000	0.000	0.000	0.000
283	A	348	TRP	0	0.030	0.015	56.879	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	349	ILE	0	0.025	0.013	54.344	0.002	0.002	0.000	0.000	0.000	0.000
285	A	350	TRP	0	0.034	0.000	56.541	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	351	LEU	0	-0.039	-0.021	56.887	0.001	0.001	0.000	0.000	0.000	0.000
287	A	352	GLN	0	0.078	0.057	59.108	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	353	THR	0	-0.044	-0.023	60.166	0.000	0.000	0.000	0.000	0.000	0.000
289	A	354	HIS	0	0.049	0.043	59.602	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	355	TYR	0	0.064	0.009	63.942	0.000	0.000	0.000	0.000	0.000	0.000
291	A	356	TYR	0	-0.019	-0.019	64.856	0.000	0.000	0.000	0.000	0.000	0.000
292	A	357	ILE	0	-0.005	0.013	69.331	0.000	0.000	0.000	0.000	0.000	0.000
293	A	358	THR	0	-0.012	-0.006	70.002	0.000	0.000	0.000	0.000	0.000	0.000
294	A	359	TYR	0	0.024	-0.008	72.324	0.000	0.000	0.000	0.000	0.000	0.000
295	A	360	HIS	0	0.053	0.037	75.268	0.000	0.000	0.000	0.000	0.000	0.000
296	A	361	GLN	0	0.003	-0.010	73.103	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	362	TRP	0	-0.014	-0.007	76.845	0.000	0.000	0.000	0.000	0.000	0.000
298	A	363	ASN	0	-0.044	-0.021	80.402	0.000	0.000	0.000	0.000	0.000	0.000
299	A	364	SER	0	0.007	0.008	79.517	0.000	0.000	0.000	0.000	0.000	0.000
300	A	365	ARG	1	0.914	0.964	80.371	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	366	PRO	0	0.009	0.001	76.857	0.000	0.000	0.000	0.000	0.000	0.000
302	A	367	GLU	-1	-0.918	-0.964	73.322	0.014	0.014	0.000	0.000	0.000	0.000
303	A	368	PHE	0	-0.023	-0.015	68.228	0.000	0.000	0.000	0.000	0.000	0.000
304	A	369	ILE	0	-0.009	0.009	68.820	0.000	0.000	0.000	0.000	0.000	0.000
305	A	370	VAL	0	-0.033	-0.018	64.196	0.000	0.000	0.000	0.000	0.000	0.000
306	A	371	CYS	0	-0.024	0.001	64.428	0.000	0.000	0.000	0.000	0.000	0.000
307	A	372	THR	0	0.015	0.010	58.349	0.000	0.000	0.000	0.000	0.000	0.000
308	A	373	HIS	1	0.822	0.903	58.610	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	374	THR	0	0.031	0.019	54.475	0.000	0.000	0.000	0.000	0.000	0.000
310	A	375	VAL	0	0.001	0.003	52.857	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	376	VAL	0	-0.038	-0.005	53.738	0.001	0.001	0.000	0.000	0.000	0.000
312	A	377	SER	0	0.008	0.011	51.905	0.001	0.001	0.000	0.000	0.000	0.000
313	A	378	TYR	0	0.005	-0.033	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	379	ALA	0	-0.006	-0.005	52.914	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	380	GLU	-1	-0.864	-0.915	54.797	0.046	0.046	0.000	0.000	0.000	0.000
316	A	381	VAL	0	-0.001	0.001	56.403	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	382	ARG	1	0.823	0.896	56.848	-0.052	-0.052	0.000	0.000	0.000	0.000
318	A	383	ALA	0	-0.068	-0.023	57.623	0.000	0.000	0.000	0.000	0.000	0.000
319	A	384	GLU	-1	-1.043	-1.013	59.723	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)