FMO DATABASE

FMODB ID: LJQ49

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1890336.907137
FMO2-HF: Nuclear repulsion	1812155.587206
FMO2-HF: Total energy	-78181.319931
FMO2-MP2: Total energy	-78413.356775

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.
-41.125	-40.17	23.833	-11.289	-13.498	-0.024

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 : 0.058 / 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	0.069	0.019	3.767	-0.600	1.552	-0.014	-1.222	-0.916	0.003
4	A	15	ALA	0	0.053	0.037	5.275	0.627	0.705	-0.001	-0.004	-0.073	0.000
5	A	16	ASP	-1	-0.806	-0.914	2.413	-6.275	-3.577	6.032	-4.195	-4.536	-0.050
6	A	17	PHE	0	-0.046	-0.028	2.449	-1.914	-0.091	1.567	-1.304	-2.085	-0.008
7	A	18	LEU	0	-0.017	0.013	6.542	0.177	0.177	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.053	0.024	9.516	0.121	0.121	0.000	0.000	0.000	0.000
9	A	20	PHE	0	-0.037	-0.022	12.419	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.942	0.968	14.710	0.205	0.205	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.036	0.028	17.682	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.783	0.888	19.455	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	24	THR	0	0.023	-0.005	22.901	0.020	0.020	0.000	0.000	0.000	0.000
14	A	25	GLY	0	-0.013	-0.017	25.616	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.800	-0.873	21.467	0.092	0.092	0.000	0.000	0.000	0.000
16	A	27	ILE	0	0.015	0.010	23.377	0.021	0.021	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.812	-0.913	22.515	0.089	0.089	0.000	0.000	0.000	0.000
18	A	29	VAL	0	0.000	0.016	17.402	0.005	0.005	0.000	0.000	0.000	0.000
19	A	30	MET	0	0.012	-0.005	20.150	0.014	0.014	0.000	0.000	0.000	0.000
20	A	31	ASN	0	-0.053	-0.020	22.722	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.900	0.950	22.760	-0.312	-0.312	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.040	-0.021	16.906	0.029	0.029	0.000	0.000	0.000	0.000
23	A	34	SER	0	-0.025	-0.018	19.348	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	35	VAL	0	0.008	0.007	17.050	0.048	0.048	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.009	-0.004	13.486	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	37	SER	0	-0.065	-0.031	13.164	0.006	0.006	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.009	0.026	10.250	0.059	0.059	0.000	0.000	0.000	0.000
28	A	39	THR	0	0.017	0.000	8.865	0.125	0.125	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.045	0.007	9.733	0.193	0.193	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.020	0.009	6.207	0.347	0.347	0.000	0.000	0.000	0.000
31	A	42	GLN	0	0.020	0.012	4.894	1.596	1.596	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.022	0.019	6.536	0.123	0.123	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.054	-0.028	7.948	-0.187	-0.187	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.808	0.906	1.859	-33.119	-38.915	16.249	-4.564	-5.888	0.031
35	A	46	GLY	0	0.003	0.016	5.981	-0.747	-0.747	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.010	-0.014	7.258	-0.516	-0.516	0.000	0.000	0.000	0.000
37	A	48	TYR	0	0.008	-0.016	9.107	0.208	0.208	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.933	-0.950	11.281	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	50	PRO	0	-0.013	-0.009	11.294	0.083	0.083	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.029	-0.020	8.456	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	52	ILE	0	0.035	0.006	9.733	0.084	0.084	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.872	-0.931	5.300	-0.727	-0.727	0.000	0.000	0.000	0.000
43	A	54	SER	0	-0.033	-0.019	8.100	0.179	0.179	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.030	0.011	10.662	0.012	0.012	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.026	-0.009	10.042	0.023	0.023	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.050	-0.045	8.442	0.150	0.150	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.804	-0.903	12.461	0.321	0.321	0.000	0.000	0.000	0.000
48	A	59	VAL	0	0.002	-0.003	15.766	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	60	HIS	0	-0.034	0.004	13.278	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.000	-0.011	15.181	0.004	0.004	0.000	0.000	0.000	0.000
51	A	62	PHE	0	-0.031	-0.014	18.189	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.051	-0.025	19.206	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.011	0.009	18.999	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.865	0.924	21.884	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.847	-0.906	24.771	0.163	0.163	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.015	-0.007	25.866	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.023	0.017	28.302	0.011	0.011	0.000	0.000	0.000	0.000
58	A	69	THR	0	-0.056	-0.036	28.668	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.016	-0.009	31.234	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	71	ILE	0	0.023	0.026	29.267	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	72	THR	0	-0.019	-0.010	33.759	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.021	0.017	35.785	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.916	0.947	38.637	0.020	0.020	0.000	0.000	0.000	0.000
64	A	75	THR	0	0.007	-0.005	38.184	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.030	0.029	40.137	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.023	-0.007	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.006	-0.033	32.840	0.007	0.007	0.000	0.000	0.000	0.000
68	A	79	PRO	0	-0.020	-0.026	29.945	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.791	-0.849	28.240	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.009	0.018	25.911	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.022	-0.015	26.998	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	SER	0	0.020	-0.009	25.022	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.004	0.000	26.270	0.005	0.005	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.033	-0.034	28.051	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.733	-0.820	28.904	-0.252	-0.252	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.006	-0.030	32.088	0.009	0.009	0.000	0.000	0.000	0.000
77	A	88	TRP	0	-0.009	-0.012	25.308	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.014	-0.001	32.743	0.013	0.013	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.021	0.009	31.223	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.009	-0.011	36.957	0.014	0.014	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.020	0.019	39.065	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.009	-0.024	40.962	0.007	0.007	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.030	0.020	35.669	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.037	-0.043	38.329	0.014	0.014	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.826	-0.939	36.358	-0.238	-0.238	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.919	-0.955	38.986	-0.172	-0.172	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.079	-0.026	38.630	0.007	0.007	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.053	-0.027	36.552	0.002	0.002	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.005	0.018	41.219	0.005	0.005	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.022	0.001	42.516	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	102	GLY	0	-0.012	0.002	42.233	0.005	0.005	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.019	-0.020	38.826	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	PRO	0	-0.036	-0.014	34.749	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	105	ILE	0	0.031	0.014	33.242	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.049	-0.040	26.861	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.013	0.009	29.920	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.010	0.007	23.820	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.008	0.006	26.454	0.019	0.019	0.000	0.000	0.000	0.000
99	A	110	PHE	0	0.007	-0.003	25.109	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.010	0.015	21.725	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.014	0.000	21.881	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	113	PRO	0	0.013	-0.004	22.103	0.023	0.023	0.000	0.000	0.000	0.000
103	A	114	VAL	0	0.006	0.010	25.212	0.020	0.020	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.030	0.003	28.895	0.009	0.009	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.025	-0.007	31.122	0.013	0.013	0.000	0.000	0.000	0.000
106	A	117	THR	0	0.023	0.001	34.741	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.013	-0.009	38.005	0.005	0.005	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.008	0.005	40.110	0.010	0.010	0.000	0.000	0.000	0.000
109	A	120	MET	0	-0.066	-0.007	38.165	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.008	-0.041	40.689	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.034	0.008	38.821	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.008	0.013	38.508	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.817	-0.883	39.230	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	125	PHE	0	0.035	0.006	31.661	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.025	0.021	34.577	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.037	-0.027	34.535	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.877	0.949	32.598	0.181	0.181	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.026	0.005	29.619	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.838	0.911	29.861	0.145	0.145	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.038	-0.005	29.213	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.058	0.033	26.309	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	LEU	0	0.005	0.001	25.361	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.016	0.003	25.871	0.005	0.005	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.941	-0.970	23.860	-0.271	-0.271	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.004	0.001	21.408	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.036	-0.007	21.154	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.029	-0.008	22.324	0.010	0.010	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.063	-0.040	18.003	0.027	0.027	0.000	0.000	0.000	0.000
129	A	140	PHE	0	-0.015	-0.010	17.458	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	141	THR	0	-0.031	-0.010	16.577	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.028	0.011	17.975	0.007	0.007	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.012	-0.003	19.457	0.036	0.036	0.000	0.000	0.000	0.000
133	A	144	ASN	0	-0.026	-0.015	22.812	0.012	0.012	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.002	-0.014	24.533	0.021	0.021	0.000	0.000	0.000	0.000
135	A	146	TYR	0	-0.026	-0.031	27.998	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.796	0.898	30.643	0.141	0.141	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.762	-0.864	34.489	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	149	HIS	0	0.045	0.029	37.321	0.007	0.007	0.000	0.000	0.000	0.000
139	A	150	PRO	0	-0.050	-0.023	39.363	0.004	0.004	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.030	-0.030	42.663	0.006	0.006	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.827	-0.883	41.468	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	153	GLY	0	0.028	0.010	40.699	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.097	-0.073	39.457	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.806	0.880	36.667	0.142	0.142	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.025	-0.007	32.367	0.008	0.008	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.794	-0.868	33.344	-0.144	-0.144	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.021	-0.011	27.305	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.029	0.026	27.300	0.003	0.003	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.009	-0.013	22.746	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.042	-0.014	19.067	0.030	0.030	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.829	-0.894	19.429	-0.365	-0.365	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.067	-0.043	21.451	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.034	-0.008	16.783	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	165	LYN	0	-0.024	0.015	22.570	0.010	0.010	0.000	0.000	0.000	0.000
155	A	166	HIS	1	0.769	0.862	20.490	0.348	0.348	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.062	0.049	25.072	0.021	0.021	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.037	-0.016	24.798	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	169	SER	0	-0.033	-0.017	27.793	0.024	0.024	0.000	0.000	0.000	0.000
159	A	170	THR	0	0.023	-0.006	29.880	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.082	-0.038	28.325	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.016	-0.012	32.765	0.012	0.012	0.000	0.000	0.000	0.000
162	A	173	THR	0	-0.044	-0.023	30.596	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	174	TYR	0	0.038	0.026	30.944	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	GLY	0	0.041	0.032	35.662	0.009	0.009	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.046	-0.013	35.079	0.013	0.013	0.000	0.000	0.000	0.000
166	A	177	THR	0	0.011	0.005	35.460	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.033	-0.007	30.384	0.010	0.010	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.004	-0.017	33.059	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	180	GLN	0	0.013	-0.019	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.847	-0.902	32.730	-0.155	-0.155	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.013	0.001	30.395	0.002	0.002	0.000	0.000	0.000	0.000
172	A	183	ILE	0	-0.051	-0.019	33.435	0.012	0.012	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.034	-0.028	32.826	0.018	0.018	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.878	-0.926	30.861	-0.208	-0.208	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.001	-0.025	26.549	0.008	0.008	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.774	0.881	28.043	0.095	0.095	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.049	0.018	25.511	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.036	0.018	24.914	0.018	0.018	0.000	0.000	0.000	0.000
179	A	190	TYR	0	-0.003	-0.013	22.167	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.009	0.011	23.522	0.018	0.018	0.000	0.000	0.000	0.000
181	A	192	THR	0	0.007	0.010	25.009	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	193	TRP	0	-0.073	-0.050	27.157	0.023	0.023	0.000	0.000	0.000	0.000
183	A	194	ASN	0	-0.015	-0.004	31.585	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.040	-0.007	35.287	0.003	0.003	0.000	0.000	0.000	0.000
185	A	196	LEU	0	0.017	0.014	37.767	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.018	0.015	40.253	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.028	-0.022	42.210	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	199	GLN	0	0.013	0.017	44.592	0.004	0.004	0.000	0.000	0.000	0.000
189	A	200	THR	0	0.004	-0.002	46.567	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	201	VAL	0	-0.002	-0.006	46.639	0.003	0.003	0.000	0.000	0.000	0.000
191	A	202	THR	0	-0.004	0.006	49.690	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.016	0.000	46.968	0.002	0.002	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.897	-0.957	50.807	0.013	0.013	0.000	0.000	0.000	0.000
194	A	205	ASN	0	-0.043	-0.014	53.233	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	GLN	0	-0.009	-0.005	50.260	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.027	0.007	55.303	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	THR	0	-0.011	-0.005	53.392	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	PRO	0	0.003	0.003	52.638	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.018	0.006	46.124	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	211	VAL	0	0.000	0.004	46.043	0.003	0.003	0.000	0.000	0.000	0.000
201	A	212	PHE	0	-0.004	-0.014	41.956	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	213	TYR	0	0.008	0.004	40.259	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	HIS	1	0.829	0.883	38.294	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.059	0.016	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.834	-0.917	33.427	0.053	0.053	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.851	0.907	22.630	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	218	THR	0	0.052	0.015	30.266	0.012	0.012	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.028	-0.004	24.971	0.018	0.018	0.000	0.000	0.000	0.000

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