FMO DATABASE

FMODB ID: 3QKRL

Calculation Name: 1EL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EL6

Chain ID: A

ChEMBL ID:

UniProt ID: P10929

Base Structure: X-ray

Registration Date: 2023-03-13

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1889301.049817
FMO2-HF: Nuclear repulsion	1811120.030114
FMO2-HF: Total energy	-78181.019703
FMO2-MP2: Total energy	-78413.080636

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-30.396	-27.489	16.97	-9.147	-10.731	-0.009

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.050

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	14	LEU	0	0.078	0.020	3.805	-1.270	1.037	-0.022	-1.290	-0.996	0.005
4	A	15	ALA	0	0.048	0.043	5.442	0.532	0.532	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.801	-0.916	2.332	-4.697	-2.311	4.357	-3.145	-3.598	-0.038
6	A	17	PHE	0	-0.083	-0.048	2.464	-0.993	0.540	0.861	-0.907	-1.487	-0.004
7	A	18	LEU	0	-0.013	0.015	6.550	0.174	0.174	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.048	0.024	9.534	0.148	0.148	0.000	0.000	0.000	0.000
9	A	20	PHE	0	-0.017	-0.005	12.548	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.950	0.969	14.668	0.205	0.205	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.031	0.024	17.599	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.804	0.908	19.589	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	24	THR	0	0.037	-0.001	23.067	0.017	0.017	0.000	0.000	0.000	0.000
14	A	25	GLY	0	-0.014	-0.017	25.784	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.807	-0.880	21.598	0.079	0.079	0.000	0.000	0.000	0.000
16	A	27	ILE	0	0.006	0.010	23.504	0.014	0.014	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.851	-0.940	22.412	0.088	0.088	0.000	0.000	0.000	0.000
18	A	29	VAL	0	0.006	0.026	17.480	0.009	0.009	0.000	0.000	0.000	0.000
19	A	30	MET	0	0.013	-0.006	20.398	0.007	0.007	0.000	0.000	0.000	0.000
20	A	31	ASN	0	-0.047	-0.018	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.895	0.944	22.541	-0.274	-0.274	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.025	-0.008	17.428	0.023	0.023	0.000	0.000	0.000	0.000
23	A	34	SER	0	-0.025	-0.018	19.651	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	35	VAL	0	0.013	0.021	16.944	0.037	0.037	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.004	-0.008	13.820	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	37	SER	0	-0.096	-0.054	13.698	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.013	0.012	10.791	0.057	0.057	0.000	0.000	0.000	0.000
28	A	39	THR	0	0.016	0.006	9.452	0.125	0.125	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.042	-0.003	10.303	0.105	0.105	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.022	0.009	6.037	0.278	0.278	0.000	0.000	0.000	0.000
31	A	42	GLN	0	0.041	0.021	5.619	1.090	1.090	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.013	0.022	7.111	0.101	0.101	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.047	-0.020	7.911	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.824	0.916	1.860	-24.379	-27.698	11.774	-3.805	-4.650	0.028
35	A	46	GLY	0	0.002	0.008	6.020	-0.785	-0.785	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.030	-0.018	7.444	-0.454	-0.454	0.000	0.000	0.000	0.000
37	A	48	TYR	0	0.004	-0.026	9.349	0.203	0.203	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.943	-0.949	11.820	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	50	PRO	0	-0.007	-0.003	11.818	0.048	0.048	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.020	-0.029	8.906	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	52	ILE	0	0.020	-0.005	9.741	0.104	0.104	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.882	-0.925	5.366	-0.286	-0.286	0.000	0.000	0.000	0.000
43	A	54	SER	0	-0.024	-0.014	8.422	0.210	0.210	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.045	0.017	10.628	0.031	0.031	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.028	-0.016	10.657	0.032	0.032	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.055	-0.049	8.552	0.122	0.122	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.810	-0.905	12.714	0.332	0.332	0.000	0.000	0.000	0.000
48	A	59	VAL	0	-0.008	-0.011	15.776	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	60	HIS	0	-0.038	-0.001	13.399	0.012	0.012	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.004	-0.012	15.116	0.005	0.005	0.000	0.000	0.000	0.000
51	A	62	PHE	0	-0.027	-0.001	18.478	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.061	-0.043	19.632	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.036	0.000	19.271	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.885	0.939	22.284	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.837	-0.906	25.061	0.224	0.224	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.028	-0.014	25.746	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.027	0.017	28.180	0.008	0.008	0.000	0.000	0.000	0.000
58	A	69	THR	0	-0.061	-0.040	29.141	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.009	-0.012	31.595	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.001	0.011	29.461	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	72	THR	0	-0.018	-0.010	34.035	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.000	0.011	35.472	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.976	0.975	38.586	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	75	THR	0	-0.011	-0.002	37.925	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.038	0.029	39.795	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.031	-0.015	34.668	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.000	-0.025	32.708	0.005	0.005	0.000	0.000	0.000	0.000
68	A	79	PRO	0	-0.022	-0.024	30.004	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.801	-0.865	28.125	0.031	0.031	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.012	0.018	25.923	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.032	-0.022	27.005	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	SER	0	0.037	0.016	24.640	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.002	0.006	26.097	0.002	0.002	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.041	-0.025	27.823	0.000	0.000	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.732	-0.820	28.319	-0.182	-0.182	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.010	-0.008	31.387	0.009	0.009	0.000	0.000	0.000	0.000
77	A	88	TRP	0	-0.047	-0.026	25.022	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.021	0.004	32.603	0.011	0.011	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.026	-0.001	30.794	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.015	-0.014	36.455	0.011	0.011	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.035	0.027	38.563	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.017	-0.026	40.555	0.005	0.005	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.031	0.013	35.172	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.046	-0.055	37.533	0.011	0.011	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.800	-0.945	35.404	-0.210	-0.210	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.941	-0.944	38.233	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.057	-0.013	37.675	0.004	0.004	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.076	-0.043	35.325	0.002	0.002	0.000	0.000	0.000	0.000
89	A	100	PRO	0	-0.002	0.009	39.978	0.005	0.005	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.000	-0.014	41.413	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.021	0.025	40.983	0.005	0.005	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.031	-0.025	37.574	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	PRO	0	-0.040	-0.023	33.629	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	105	ILE	0	0.003	-0.001	31.975	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.024	-0.013	25.573	0.003	0.003	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.010	-0.004	28.896	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.011	0.012	22.847	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.020	0.017	26.033	0.009	0.009	0.000	0.000	0.000	0.000
99	A	110	PHE	0	0.015	-0.003	24.531	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	111	GLY	0	-0.008	0.000	21.223	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.016	-0.002	21.134	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	113	PRO	0	0.002	-0.009	21.433	0.018	0.018	0.000	0.000	0.000	0.000
103	A	114	VAL	0	0.004	0.013	24.444	0.022	0.022	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.027	-0.001	28.100	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.014	-0.008	30.262	0.015	0.015	0.000	0.000	0.000	0.000
106	A	117	THR	0	0.049	0.018	33.552	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	118	THR	0	0.012	0.005	36.758	0.006	0.006	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.007	0.002	38.936	0.007	0.007	0.000	0.000	0.000	0.000
109	A	120	MET	0	-0.078	-0.015	36.873	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.001	-0.030	40.270	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.043	0.016	38.419	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.010	0.001	37.998	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.820	-0.885	38.781	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	125	PHE	0	0.020	0.001	31.008	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.030	0.022	34.028	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.019	-0.017	33.920	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.900	0.954	31.953	0.132	0.132	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.014	0.007	29.101	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.842	0.906	29.151	0.098	0.098	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.041	-0.014	28.304	0.006	0.006	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.055	0.036	25.408	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	LEU	0	-0.003	-0.001	24.597	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.010	-0.001	25.109	0.006	0.006	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.919	-0.952	22.877	-0.183	-0.183	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.012	0.005	20.587	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.029	-0.013	20.563	0.006	0.006	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.032	-0.011	22.034	0.019	0.019	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.087	-0.044	17.274	0.009	0.009	0.000	0.000	0.000	0.000
129	A	140	PHE	0	-0.036	-0.020	16.914	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.011	0.010	15.905	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.006	0.005	17.521	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.028	-0.030	19.219	0.023	0.023	0.000	0.000	0.000	0.000
133	A	144	ASN	0	-0.014	-0.005	22.538	0.024	0.024	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.002	-0.017	24.457	0.016	0.016	0.000	0.000	0.000	0.000
135	A	146	TYR	0	-0.025	-0.021	27.839	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.827	0.911	30.448	0.085	0.085	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.776	-0.857	34.241	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	149	HIS	0	0.022	0.017	36.896	0.008	0.008	0.000	0.000	0.000	0.000
139	A	150	PRO	0	-0.031	-0.016	38.987	0.003	0.003	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.016	-0.028	42.285	0.004	0.004	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.836	-0.886	41.343	-0.101	-0.101	0.000	0.000	0.000	0.000
142	A	153	GLY	0	0.017	0.000	40.474	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.106	-0.074	38.857	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.823	0.888	36.317	0.104	0.104	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.022	-0.003	31.922	0.007	0.007	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.808	-0.883	33.315	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.003	-0.011	26.821	0.003	0.003	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.009	0.014	27.073	0.004	0.004	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.026	-0.035	22.475	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.021	-0.008	18.902	0.022	0.022	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.852	-0.898	18.722	-0.208	-0.208	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.058	-0.042	20.682	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.046	-0.026	16.585	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	165	LYN	0	-0.014	0.027	22.430	0.009	0.009	0.000	0.000	0.000	0.000
155	A	166	HIS	1	0.779	0.867	20.175	0.234	0.234	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.060	0.044	24.890	0.019	0.019	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.029	-0.016	24.237	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	169	SER	0	-0.027	-0.013	27.347	0.018	0.018	0.000	0.000	0.000	0.000
159	A	170	THR	0	0.019	-0.003	29.410	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.070	-0.033	27.581	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.038	0.019	32.290	0.011	0.011	0.000	0.000	0.000	0.000
162	A	173	THR	0	-0.038	-0.011	29.688	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	174	TYR	0	0.054	0.029	30.093	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	GLY	0	0.015	0.025	34.956	0.010	0.010	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.044	-0.005	34.173	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.032	-0.028	34.466	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.022	-0.008	29.850	0.010	0.010	0.000	0.000	0.000	0.000
168	A	179	SER	0	0.003	-0.012	32.517	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	180	GLN	0	-0.009	-0.025	27.894	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.848	-0.900	31.999	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.013	-0.009	29.927	0.003	0.003	0.000	0.000	0.000	0.000
172	A	183	ILE	0	-0.042	-0.010	32.894	0.009	0.009	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.011	-0.014	32.746	0.012	0.012	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.894	-0.937	30.724	-0.139	-0.139	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.014	-0.026	26.154	0.009	0.009	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.802	0.889	27.581	0.026	0.026	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.051	0.016	25.427	0.005	0.005	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.033	0.013	24.773	0.009	0.009	0.000	0.000	0.000	0.000
179	A	190	TYR	0	0.018	0.007	22.334	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.005	0.001	23.593	0.005	0.005	0.000	0.000	0.000	0.000
181	A	192	THR	0	0.017	0.018	25.280	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	193	TRP	0	-0.058	-0.051	27.354	0.016	0.016	0.000	0.000	0.000	0.000
183	A	194	ASN	0	0.026	0.018	31.668	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.043	-0.009	35.272	0.002	0.002	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.006	-0.006	37.826	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.027	0.015	40.337	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.040	-0.028	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	GLN	0	0.019	0.024	44.625	0.004	0.004	0.000	0.000	0.000	0.000
189	A	200	THR	0	0.004	-0.005	46.566	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	201	VAL	0	-0.006	-0.010	46.994	0.002	0.002	0.000	0.000	0.000	0.000
191	A	202	THR	0	0.010	0.009	49.878	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.033	-0.011	47.023	0.002	0.002	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.863	-0.939	50.980	0.026	0.026	0.000	0.000	0.000	0.000
194	A	205	ASN	0	-0.047	-0.013	53.259	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	GLN	0	-0.027	-0.012	50.387	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.024	0.010	55.425	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	THR	0	-0.018	-0.013	53.665	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	PRO	0	0.014	0.013	52.713	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.023	-0.016	46.292	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.012	0.003	46.167	0.003	0.003	0.000	0.000	0.000	0.000
201	A	212	PHE	0	-0.024	-0.017	42.159	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	213	TYR	0	0.030	0.017	40.330	0.003	0.003	0.000	0.000	0.000	0.000
203	A	214	HIS	1	0.838	0.888	38.406	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.056	0.026	34.135	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.880	-0.943	33.458	0.099	0.099	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.843	0.921	22.716	-0.174	-0.174	0.000	0.000	0.000	0.000
207	A	218	THR	0	0.049	0.001	30.433	0.010	0.010	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.002	0.032	24.890	0.024	0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)