FMO DATABASE

FMODB ID: 1N32Z

Calculation Name: 1I49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I49

Chain ID: A

ChEMBL ID:

UniProt ID: P53365

Base Structure: X-ray

Registration Date: 2023-09-23

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1894845.88272
FMO2-HF: Nuclear repulsion	1815039.655416
FMO2-HF: Total energy	-79806.227303
FMO2-MP2: Total energy	-80041.694986

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:23:SER)

Summations of interaction energy for fragment #1(A:23: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.
-1.414	0.244	-0.024	-0.782	-0.852	0.002

Interaction energy analysis for fragmet #1(A:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.018

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	25	THR	0	-0.022	-0.037	3.822	0.504	2.073	-0.023	-0.772	-0.774	0.002
4	A	26	VAL	0	-0.056	-0.028	5.502	0.426	0.426	0.000	0.000	0.000	0.000
5	A	27	ASP	-1	-0.762	-0.844	8.199	-0.582	-0.582	0.000	0.000	0.000	0.000
6	A	28	LEU	0	0.020	0.000	10.162	0.064	0.064	0.000	0.000	0.000	0.000
7	A	29	GLU	-1	-0.850	-0.914	12.872	-0.086	-0.086	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.003	-0.001	15.616	0.023	0.023	0.000	0.000	0.000	0.000
9	A	31	GLU	-1	-0.754	-0.854	10.516	-0.238	-0.238	0.000	0.000	0.000	0.000
10	A	32	LEU	0	0.048	0.031	15.011	0.029	0.029	0.000	0.000	0.000	0.000
11	A	33	GLN	0	-0.026	-0.012	17.311	0.019	0.019	0.000	0.000	0.000	0.000
12	A	34	ILE	0	-0.045	-0.037	16.513	0.003	0.003	0.000	0.000	0.000	0.000
13	A	35	GLU	-1	-0.878	-0.932	17.443	0.049	0.049	0.000	0.000	0.000	0.000
14	A	36	LEU	0	0.027	0.006	19.367	0.007	0.007	0.000	0.000	0.000	0.000
15	A	37	LEU	0	-0.017	0.014	22.656	0.003	0.003	0.000	0.000	0.000	0.000
16	A	38	ARG	1	0.866	0.886	16.826	0.094	0.094	0.000	0.000	0.000	0.000
17	A	39	GLU	-1	-0.841	-0.882	23.419	0.046	0.046	0.000	0.000	0.000	0.000
18	A	40	THR	0	-0.028	-0.013	25.046	0.000	0.000	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.833	0.903	26.854	0.048	0.048	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.873	0.923	21.711	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	43	LYS	1	0.817	0.886	28.048	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	44	TYR	0	0.037	-0.017	31.031	0.000	0.000	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.844	-0.904	29.799	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.067	-0.031	33.119	0.002	0.002	0.000	0.000	0.000	0.000
25	A	47	VAL	0	0.028	0.010	34.923	0.001	0.001	0.000	0.000	0.000	0.000
26	A	48	LEU	0	-0.028	-0.002	36.445	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	49	GLN	0	-0.016	-0.007	36.434	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.029	0.009	38.513	0.000	0.000	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.041	0.030	40.870	0.000	0.000	0.000	0.000	0.000	0.000
30	A	52	ARG	1	0.911	0.959	37.665	0.016	0.016	0.000	0.000	0.000	0.000
31	A	53	ALA	0	-0.010	0.017	43.301	0.000	0.000	0.000	0.000	0.000	0.000
32	A	54	LEU	0	0.007	-0.004	44.939	0.000	0.000	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.038	-0.043	46.200	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	56	ALA	0	-0.007	-0.001	47.625	0.000	0.000	0.000	0.000	0.000	0.000
35	A	57	HIS	0	0.025	0.008	46.877	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	58	LEU	0	0.013	0.013	50.454	0.000	0.000	0.000	0.000	0.000	0.000
37	A	59	TYR	0	0.011	0.003	52.451	0.000	0.000	0.000	0.000	0.000	0.000
38	A	60	SER	0	-0.004	-0.011	53.003	0.000	0.000	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.043	-0.010	55.174	0.000	0.000	0.000	0.000	0.000	0.000
40	A	62	LEU	0	0.018	-0.002	56.038	0.000	0.000	0.000	0.000	0.000	0.000
41	A	63	GLN	0	0.014	0.016	57.876	0.000	0.000	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.041	-0.025	58.951	0.000	0.000	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.020	-0.016	60.023	0.000	0.000	0.000	0.000	0.000	0.000
44	A	66	HIS	0	0.007	-0.008	61.705	0.000	0.000	0.000	0.000	0.000	0.000
45	A	67	ALA	0	-0.014	0.007	64.388	0.000	0.000	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.045	-0.014	64.993	0.000	0.000	0.000	0.000	0.000	0.000
47	A	69	GLY	0	0.053	0.022	66.919	0.000	0.000	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.849	-0.928	68.765	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	71	ALA	0	-0.047	-0.014	70.170	0.000	0.000	0.000	0.000	0.000	0.000
50	A	72	PHE	0	0.000	-0.015	68.463	0.000	0.000	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.021	0.014	72.927	0.000	0.000	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.868	-0.926	74.824	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	75	LEU	0	-0.012	-0.011	74.732	0.000	0.000	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.050	-0.040	77.215	0.000	0.000	0.000	0.000	0.000	0.000
55	A	77	GLN	0	-0.074	-0.047	78.981	0.000	0.000	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.797	0.876	79.100	0.001	0.001	0.000	0.000	0.000	0.000
57	A	79	SER	0	-0.044	-0.025	80.697	0.000	0.000	0.000	0.000	0.000	0.000
58	A	80	PRO	0	0.026	0.008	82.673	0.000	0.000	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.917	-0.934	83.598	0.001	0.001	0.000	0.000	0.000	0.000
60	A	82	LEU	0	0.003	-0.011	78.560	0.000	0.000	0.000	0.000	0.000	0.000
61	A	83	GLN	0	-0.045	-0.001	79.659	0.000	0.000	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.922	-0.926	79.237	0.001	0.001	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.825	-0.922	76.240	0.002	0.002	0.000	0.000	0.000	0.000
64	A	86	PHE	0	-0.016	-0.003	74.493	0.000	0.000	0.000	0.000	0.000	0.000
65	A	87	GLY	0	0.072	0.024	74.259	0.000	0.000	0.000	0.000	0.000	0.000
66	A	88	TYR	0	-0.038	-0.008	73.206	0.000	0.000	0.000	0.000	0.000	0.000
67	A	89	ASN	0	-0.060	-0.054	70.519	0.000	0.000	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.032	-0.015	69.791	0.000	0.000	0.000	0.000	0.000	0.000
69	A	91	GLU	-1	-0.918	-0.945	70.523	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	92	THR	0	0.004	-0.003	65.903	0.000	0.000	0.000	0.000	0.000	0.000
71	A	93	GLN	0	-0.009	-0.005	63.755	0.000	0.000	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.936	0.956	65.078	0.002	0.002	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.043	-0.010	65.202	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.017	-0.033	61.729	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	97	CYS	0	-0.004	0.030	60.943	0.000	0.000	0.000	0.000	0.000	0.000
76	A	98	LYS	1	0.956	0.995	60.847	0.005	0.005	0.000	0.000	0.000	0.000
77	A	99	ASN	0	-0.091	-0.049	60.521	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	100	GLY	0	0.056	0.021	57.333	0.000	0.000	0.000	0.000	0.000	0.000
79	A	101	GLU	-1	-0.881	-0.950	56.227	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	102	THR	0	-0.042	-0.004	56.193	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	103	LEU	0	-0.010	-0.002	51.627	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	104	LEU	0	0.003	0.006	51.222	0.000	0.000	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.039	0.021	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	106	ALA	0	-0.034	-0.015	50.646	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	107	VAL	0	0.006	0.008	46.430	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.015	-0.009	46.399	0.000	0.000	0.000	0.000	0.000	0.000
87	A	109	PHE	0	-0.007	0.008	46.640	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	110	PHE	0	0.013	0.001	41.268	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	111	VAL	0	-0.002	-0.005	41.874	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	112	SER	0	0.037	0.016	41.308	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.084	-0.045	41.610	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	114	ILE	0	0.032	0.002	36.612	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.046	0.034	36.663	0.000	0.000	0.000	0.000	0.000	0.000
94	A	116	THR	0	-0.036	-0.005	36.482	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	117	LEU	0	0.000	0.005	33.892	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.051	0.018	31.802	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	119	THR	0	-0.032	-0.040	31.911	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	120	LYS	1	0.918	0.956	33.445	0.044	0.044	0.000	0.000	0.000	0.000
99	A	121	THR	0	-0.023	-0.002	32.344	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	122	MET	0	0.007	0.000	28.854	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.850	-0.921	27.351	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	124	ASP	-1	-0.830	-0.898	27.912	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	125	THR	0	0.023	0.006	24.583	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.015	-0.013	22.218	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	127	MET	0	-0.030	-0.004	23.213	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	128	THR	0	0.022	0.000	22.477	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	129	VAL	0	-0.004	0.016	18.507	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	130	LYS	1	0.925	0.971	18.626	0.072	0.072	0.000	0.000	0.000	0.000
109	A	131	GLN	0	-0.018	-0.001	18.963	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	132	TYR	0	-0.025	-0.050	13.147	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.814	-0.884	14.582	-0.258	-0.258	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.004	0.008	14.099	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	135	ALA	0	-0.014	-0.013	14.884	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	136	ARG	1	0.936	0.977	10.316	0.477	0.477	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.034	-0.006	9.711	-0.245	-0.245	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.792	-0.892	10.463	-0.666	-0.666	0.000	0.000	0.000	0.000
117	A	139	TYR	0	-0.032	-0.011	9.152	0.036	0.036	0.000	0.000	0.000	0.000
118	A	140	ASP	-1	-0.746	-0.853	6.626	-3.508	-3.508	0.000	0.000	0.000	0.000
119	A	141	ALA	0	-0.033	0.010	7.625	-0.258	-0.258	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.055	-0.003	9.845	0.142	0.142	0.000	0.000	0.000	0.000
121	A	143	ARG	1	0.761	0.854	4.328	3.118	3.207	-0.001	-0.010	-0.078	0.000
122	A	144	THR	0	-0.013	-0.034	6.152	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.886	-0.924	8.061	-0.398	-0.398	0.000	0.000	0.000	0.000
124	A	146	LEU	0	-0.056	-0.032	11.675	0.147	0.147	0.000	0.000	0.000	0.000
125	A	147	GLU	-1	-0.824	-0.879	6.415	-0.921	-0.921	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.915	-0.958	9.771	-0.283	-0.283	0.000	0.000	0.000	0.000
127	A	149	LEU	0	-0.065	-0.038	11.901	0.084	0.084	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.080	-0.048	13.356	0.036	0.036	0.000	0.000	0.000	0.000
129	A	151	LEU	0	-0.058	-0.021	11.773	0.045	0.045	0.000	0.000	0.000	0.000
130	A	152	GLY	0	-0.043	0.004	15.573	0.018	0.018	0.000	0.000	0.000	0.000
131	A	153	PRO	0	0.003	0.006	18.851	0.008	0.008	0.000	0.000	0.000	0.000
132	A	154	ARG	1	0.982	0.970	20.115	0.017	0.017	0.000	0.000	0.000	0.000
133	A	155	ASP	-1	-0.805	-0.876	23.502	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	156	ALA	0	-0.008	-0.001	25.319	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.066	0.024	26.110	0.006	0.006	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.038	-0.046	20.088	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	159	ARG	1	0.883	0.926	21.380	0.070	0.070	0.000	0.000	0.000	0.000
138	A	160	GLY	0	0.053	0.039	22.959	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	161	ARG	1	0.950	0.962	19.251	0.166	0.166	0.000	0.000	0.000	0.000
140	A	162	LEU	0	0.025	0.017	16.724	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.930	-0.957	19.187	-0.175	-0.175	0.000	0.000	0.000	0.000
142	A	164	SER	0	-0.041	-0.023	21.225	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.012	-0.003	16.049	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	166	GLN	0	0.027	0.026	16.461	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.021	-0.006	18.211	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	168	THR	0	-0.022	-0.013	17.895	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	169	PHE	0	0.028	0.027	11.353	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	170	GLN	0	0.019	0.023	15.561	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	171	ALA	0	0.069	0.030	17.661	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	172	HIS	1	0.790	0.894	15.082	0.521	0.521	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.903	0.949	13.765	0.394	0.394	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.882	-0.934	15.479	-0.340	-0.340	0.000	0.000	0.000	0.000
153	A	175	LYS	1	0.801	0.887	18.654	0.419	0.419	0.000	0.000	0.000	0.000
154	A	176	TYR	0	-0.014	-0.027	12.016	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	177	GLU	-1	-0.845	-0.929	14.997	-0.438	-0.438	0.000	0.000	0.000	0.000
156	A	178	LYS	1	0.860	0.918	17.328	0.257	0.257	0.000	0.000	0.000	0.000
157	A	179	LEU	0	-0.014	0.009	18.982	0.028	0.028	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.820	0.902	13.042	0.538	0.538	0.000	0.000	0.000	0.000
159	A	181	GLY	0	-0.007	-0.008	18.403	0.029	0.029	0.000	0.000	0.000	0.000
160	A	182	ASP	-1	-0.860	-0.931	21.548	-0.185	-0.185	0.000	0.000	0.000	0.000
161	A	183	VAL	0	0.010	0.005	19.596	0.025	0.025	0.000	0.000	0.000	0.000
162	A	184	ALA	0	0.064	0.043	20.760	0.026	0.026	0.000	0.000	0.000	0.000
163	A	185	ILE	0	-0.053	-0.025	22.437	0.025	0.025	0.000	0.000	0.000	0.000
164	A	186	LYS	1	0.892	0.930	25.437	0.144	0.144	0.000	0.000	0.000	0.000
165	A	187	LEU	0	-0.027	-0.009	20.975	0.014	0.014	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.897	0.951	25.491	0.120	0.120	0.000	0.000	0.000	0.000
167	A	189	PHE	0	0.016	0.005	27.900	0.008	0.008	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.025	-0.006	27.254	0.009	0.009	0.000	0.000	0.000	0.000
169	A	191	GLU	-1	-0.793	-0.894	28.236	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.876	-0.920	30.244	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	193	ASN	0	0.002	-0.021	33.519	0.008	0.008	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.806	0.894	29.100	0.026	0.026	0.000	0.000	0.000	0.000
173	A	195	ILE	0	0.019	0.011	32.677	0.005	0.005	0.000	0.000	0.000	0.000
174	A	196	LYS	1	0.883	0.949	35.861	0.044	0.044	0.000	0.000	0.000	0.000
175	A	197	VAL	0	-0.014	-0.024	37.372	0.003	0.003	0.000	0.000	0.000	0.000
176	A	198	MET	0	-0.046	-0.013	35.396	0.001	0.001	0.000	0.000	0.000	0.000
177	A	199	HIS	0	0.062	0.046	38.616	0.004	0.004	0.000	0.000	0.000	0.000
178	A	200	LYS	1	0.949	0.961	41.427	0.026	0.026	0.000	0.000	0.000	0.000
179	A	201	GLN	0	-0.015	-0.014	41.198	0.003	0.003	0.000	0.000	0.000	0.000
180	A	202	LEU	0	0.018	0.008	38.424	0.002	0.002	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.012	0.015	42.783	0.002	0.002	0.000	0.000	0.000	0.000
182	A	204	LEU	0	0.010	-0.005	46.128	0.001	0.001	0.000	0.000	0.000	0.000
183	A	205	PHE	0	-0.006	0.017	44.990	0.001	0.001	0.000	0.000	0.000	0.000
184	A	206	HIS	0	0.058	0.024	46.618	0.002	0.002	0.000	0.000	0.000	0.000
185	A	207	ASN	0	-0.030	-0.027	48.302	0.002	0.002	0.000	0.000	0.000	0.000
186	A	208	ALA	0	0.029	0.012	50.877	0.001	0.001	0.000	0.000	0.000	0.000
187	A	209	VAL	0	0.000	-0.005	49.022	0.001	0.001	0.000	0.000	0.000	0.000
188	A	210	SER	0	-0.011	-0.002	52.233	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ALA	0	-0.018	-0.013	54.454	0.000	0.000	0.000	0.000	0.000	0.000
190	A	212	TYR	0	-0.005	0.007	55.361	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	PHE	0	0.009	0.002	53.493	0.000	0.000	0.000	0.000	0.000	0.000
192	A	214	ALA	0	-0.007	0.008	58.371	0.000	0.000	0.000	0.000	0.000	0.000
193	A	215	GLY	0	-0.022	-0.018	60.296	0.000	0.000	0.000	0.000	0.000	0.000
194	A	216	ASN	0	0.005	-0.014	59.837	0.000	0.000	0.000	0.000	0.000	0.000
195	A	217	GLN	0	-0.020	-0.025	62.580	0.001	0.001	0.000	0.000	0.000	0.000
196	A	218	LYS	1	0.938	0.976	64.629	0.004	0.004	0.000	0.000	0.000	0.000
197	A	219	GLN	0	-0.025	-0.014	66.547	0.000	0.000	0.000	0.000	0.000	0.000
198	A	220	LEU	0	0.011	0.018	65.447	0.000	0.000	0.000	0.000	0.000	0.000
199	A	221	GLU	-1	-0.906	-0.941	66.744	0.002	0.002	0.000	0.000	0.000	0.000
200	A	222	GLN	0	-0.113	-0.050	70.409	0.000	0.000	0.000	0.000	0.000	0.000
201	A	223	THR	0	-0.001	0.005	71.695	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:SER)