FMO DATABASE

FMODB ID: 8NN5Y

Calculation Name: 3MQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VPD8

Base Structure: X-ray

Registration Date: 2023-09-27

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2760479.002465
FMO2-HF: Nuclear repulsion	2665844.945776
FMO2-HF: Total energy	-94634.056689
FMO2-MP2: Total energy	-94911.927186

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:20:SER)

Summations of interaction energy for fragment #1(A:20: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.
-10.193	-7.396	1.981	-2.103	-2.675	-0.007

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.017

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	22	ILE	0	0.054	0.022	3.811	-2.605	-1.162	-0.022	-0.612	-0.809	0.002
4	A	23	SER	0	0.003	-0.013	2.460	-2.917	-1.861	2.003	-1.424	-1.634	-0.009
5	A	24	ASP	-1	-0.881	-0.928	4.260	-5.484	-5.186	0.000	-0.067	-0.232	0.000
6	A	25	THR	0	-0.060	-0.037	5.760	0.127	0.127	0.000	0.000	0.000	0.000
7	A	26	VAL	0	0.031	0.025	7.781	0.045	0.045	0.000	0.000	0.000	0.000
8	A	27	PRO	0	-0.031	-0.017	8.646	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	28	ALA	0	-0.012	-0.017	11.816	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	29	LEU	0	0.049	0.036	12.367	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.990	0.999	14.714	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.921	0.955	14.644	0.144	0.144	0.000	0.000	0.000	0.000
13	A	32	ALA	0	0.079	0.031	17.516	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	33	VAL	0	0.002	0.004	19.000	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	34	ARG	1	0.903	0.949	19.908	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	35	ILE	0	-0.016	-0.007	20.980	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	36	LEU	0	0.000	-0.005	22.629	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	37	ASP	-1	-0.888	-0.938	25.016	0.114	0.114	0.000	0.000	0.000	0.000
19	A	38	LEU	0	-0.071	-0.037	26.621	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	39	VAL	0	-0.042	-0.038	27.749	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	40	ALA	0	-0.008	-0.001	29.355	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.002	0.015	31.076	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	42	SER	0	-0.099	-0.049	32.778	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	43	PRO	0	-0.010	0.006	34.368	0.003	0.003	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.865	0.934	36.604	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.811	-0.896	34.699	0.053	0.053	0.000	0.000	0.000	0.000
27	A	46	LEU	0	-0.030	-0.016	30.867	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	47	THR	0	0.035	0.013	31.942	0.003	0.003	0.000	0.000	0.000	0.000
29	A	48	ALA	0	0.062	0.020	26.965	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	49	ALA	0	-0.024	-0.001	27.599	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	50	GLU	-1	-0.831	-0.921	29.310	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	51	LEU	0	0.055	0.035	26.209	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	52	THR	0	-0.065	-0.030	23.578	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.927	0.962	25.513	0.032	0.032	0.000	0.000	0.000	0.000
35	A	54	PHE	0	-0.023	-0.013	28.060	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	55	LEU	0	-0.011	0.006	23.255	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.929	-0.949	23.472	-0.136	-0.136	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.008	-0.001	19.472	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	58	PRO	0	-0.030	-0.055	17.116	0.003	0.003	0.000	0.000	0.000	0.000
40	A	59	LYS	1	1.069	0.990	20.151	0.114	0.114	0.000	0.000	0.000	0.000
41	A	60	SER	0	-0.068	-0.014	20.467	0.005	0.005	0.000	0.000	0.000	0.000
42	A	61	SER	0	0.036	0.008	15.368	0.012	0.012	0.000	0.000	0.000	0.000
43	A	62	ALA	0	-0.087	-0.002	17.871	0.035	0.035	0.000	0.000	0.000	0.000
44	A	63	HIS	0	0.011	0.008	20.723	0.024	0.024	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.070	0.033	18.885	0.020	0.020	0.000	0.000	0.000	0.000
46	A	65	LEU	0	-0.003	0.004	16.521	0.033	0.033	0.000	0.000	0.000	0.000
47	A	66	LEU	0	0.035	0.002	18.860	0.032	0.032	0.000	0.000	0.000	0.000
48	A	67	ALA	0	-0.030	0.002	21.784	0.015	0.015	0.000	0.000	0.000	0.000
49	A	68	VAL	0	0.068	0.034	17.665	0.012	0.012	0.000	0.000	0.000	0.000
50	A	69	MET	0	-0.049	-0.022	20.300	0.014	0.014	0.000	0.000	0.000	0.000
51	A	70	THR	0	-0.050	-0.030	22.260	0.000	0.000	0.000	0.000	0.000	0.000
52	A	71	GLU	-1	-0.955	-0.958	21.938	0.238	0.238	0.000	0.000	0.000	0.000
53	A	72	LEU	0	-0.033	-0.013	19.261	0.014	0.014	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.902	-0.941	23.959	0.181	0.181	0.000	0.000	0.000	0.000
55	A	74	LEU	0	-0.045	-0.034	21.009	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.026	-0.008	24.683	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.023	0.003	27.544	0.006	0.006	0.000	0.000	0.000	0.000
58	A	77	ARG	1	0.945	0.980	29.991	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	78	SER	0	0.026	0.020	31.897	0.003	0.003	0.000	0.000	0.000	0.000
60	A	79	ALA	0	0.003	-0.008	35.286	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	80	ASP	-1	-0.867	-0.907	37.291	0.028	0.028	0.000	0.000	0.000	0.000
62	A	81	GLY	0	-0.078	-0.047	33.730	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	82	THR	0	-0.084	-0.062	32.566	0.000	0.000	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.031	-0.029	27.482	0.006	0.006	0.000	0.000	0.000	0.000
65	A	84	ARG	1	1.006	1.015	31.277	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	85	ILE	0	0.016	-0.002	28.344	0.007	0.007	0.000	0.000	0.000	0.000
67	A	86	GLY	0	-0.030	-0.004	28.869	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	87	PRO	0	0.027	-0.006	30.222	0.004	0.004	0.000	0.000	0.000	0.000
69	A	88	HIS	0	-0.032	-0.021	24.020	0.023	0.023	0.000	0.000	0.000	0.000
70	A	89	SER	0	0.054	0.011	26.949	0.019	0.019	0.000	0.000	0.000	0.000
71	A	90	LEU	0	0.012	0.023	27.924	0.004	0.004	0.000	0.000	0.000	0.000
72	A	91	ARG	1	0.921	0.959	26.524	-0.267	-0.267	0.000	0.000	0.000	0.000
73	A	92	TRP	0	-0.005	-0.001	21.952	0.003	0.003	0.000	0.000	0.000	0.000
74	A	93	ALA	0	0.029	0.020	27.484	0.002	0.002	0.000	0.000	0.000	0.000
75	A	94	ASN	0	0.016	-0.009	30.504	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	95	GLY	0	-0.026	0.005	29.197	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.029	-0.021	28.454	0.002	0.002	0.000	0.000	0.000	0.000
78	A	97	LEU	0	-0.010	-0.014	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	98	SER	0	-0.046	-0.038	32.845	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	99	HIS	0	-0.053	-0.006	28.804	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.001	0.023	32.329	0.004	0.004	0.000	0.000	0.000	0.000
82	A	101	ASP	-1	-0.832	-0.914	33.285	0.160	0.160	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.014	-0.003	34.546	0.002	0.002	0.000	0.000	0.000	0.000
84	A	103	VAL	0	0.005	-0.001	36.868	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.004	0.006	31.976	0.002	0.002	0.000	0.000	0.000	0.000
86	A	105	THR	0	-0.003	-0.005	31.731	0.006	0.006	0.000	0.000	0.000	0.000
87	A	106	PHE	0	-0.022	-0.013	33.182	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	107	ASN	0	-0.028	-0.031	35.109	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	108	ASP	-1	-0.892	-0.942	29.755	0.189	0.189	0.000	0.000	0.000	0.000
90	A	109	HIS	0	-0.008	-0.004	31.748	0.006	0.006	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.017	-0.019	33.075	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	111	ALA	0	-0.045	-0.002	32.330	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	112	GLN	0	-0.040	-0.012	29.412	0.009	0.009	0.000	0.000	0.000	0.000
94	A	113	ARG	1	0.777	0.849	31.963	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	114	HIS	0	-0.015	-0.010	32.506	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.938	-0.959	36.946	0.055	0.055	0.000	0.000	0.000	0.000
97	A	116	LEU	0	-0.024	-0.014	39.374	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.869	-0.934	39.223	0.083	0.083	0.000	0.000	0.000	0.000
99	A	118	PRO	0	-0.068	-0.034	41.926	0.000	0.000	0.000	0.000	0.000	0.000
100	A	119	TYR	0	0.016	0.004	44.684	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.032	0.014	44.844	0.005	0.005	0.000	0.000	0.000	0.000
102	A	121	VAL	0	0.063	0.019	41.962	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.030	-0.021	44.119	0.004	0.004	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.041	0.026	39.917	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	124	THR	0	-0.035	-0.018	43.946	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	125	VAL	0	0.064	0.035	44.271	0.001	0.001	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.940	0.963	46.931	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	127	GLU	-1	-0.858	-0.924	49.056	0.086	0.086	0.000	0.000	0.000	0.000
109	A	128	GLY	0	0.012	0.006	52.139	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	129	GLY	0	0.030	0.012	55.155	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.925	-0.962	54.936	0.061	0.061	0.000	0.000	0.000	0.000
112	A	131	VAL	0	-0.022	-0.007	50.609	0.002	0.002	0.000	0.000	0.000	0.000
113	A	132	VAL	0	0.012	0.000	48.719	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	133	TYR	0	0.001	-0.014	47.664	0.003	0.003	0.000	0.000	0.000	0.000
115	A	134	ILE	0	0.029	0.006	41.893	0.001	0.001	0.000	0.000	0.000	0.000
116	A	135	GLY	0	0.019	0.010	42.093	0.007	0.007	0.000	0.000	0.000	0.000
117	A	136	CYS	0	-0.085	-0.035	42.950	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	137	ARG	1	0.942	0.992	36.270	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	138	ASN	0	-0.002	-0.023	41.547	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.023	-0.004	43.944	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	ALA	0	0.032	0.043	46.922	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.070	-0.010	49.516	0.003	0.003	0.000	0.000	0.000	0.000
123	A	142	PRO	0	-0.010	0.003	51.637	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.057	-0.062	45.751	0.001	0.001	0.000	0.000	0.000	0.000
125	A	144	GLY	0	0.098	0.082	48.386	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	HIS	0	-0.087	-0.039	50.379	0.004	0.004	0.000	0.000	0.000	0.000
127	A	146	THR	0	-0.076	-0.007	52.464	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	147	PHE	0	0.015	-0.011	49.622	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	148	ARG	1	1.014	1.000	49.216	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	149	ILE	0	0.012	0.008	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	150	GLY	0	0.010	0.000	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	151	MET	0	-0.134	-0.037	49.952	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.891	0.952	51.627	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	153	LEU	0	-0.057	-0.018	54.431	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	154	PRO	0	0.053	0.026	55.734	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	ALA	0	0.022	0.008	54.788	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	PRO	0	-0.012	-0.006	55.886	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	PHE	0	-0.002	0.005	58.186	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	158	THR	0	0.041	0.034	52.745	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	ALA	0	0.068	0.034	51.169	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	THR	0	0.019	0.015	47.423	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	GLY	0	0.042	0.014	49.937	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.794	0.869	52.819	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	163	ILE	0	-0.028	-0.007	48.054	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.022	-0.005	46.556	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.029	-0.019	50.288	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	SER	0	-0.090	-0.036	51.664	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.813	-0.919	48.165	0.061	0.061	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.057	-0.003	51.396	0.001	0.001	0.000	0.000	0.000	0.000
150	A	169	GLY	0	-0.004	0.005	54.061	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	170	PRO	0	0.036	-0.008	56.989	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	GLY	0	-0.011	-0.007	60.574	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	GLU	-1	-0.829	-0.925	54.857	0.055	0.055	0.000	0.000	0.000	0.000
154	A	173	LEU	0	0.016	0.009	57.306	0.001	0.001	0.000	0.000	0.000	0.000
155	A	174	ARG	1	0.759	0.863	60.286	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.051	-0.025	60.847	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	LEU	0	-0.043	-0.004	56.339	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	PHE	0	-0.023	-0.016	57.925	0.001	0.001	0.000	0.000	0.000	0.000
159	A	178	SER	0	0.002	0.009	63.559	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	179	GLN	0	-0.032	-0.010	66.231	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	PHE	0	-0.001	0.001	63.080	0.002	0.002	0.000	0.000	0.000	0.000
162	A	181	PRO	0	-0.015	0.003	61.831	0.000	0.000	0.000	0.000	0.000	0.000
163	A	182	GLN	0	0.019	-0.005	64.874	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	183	PRO	0	-0.001	0.007	65.105	0.002	0.002	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.026	-0.015	60.254	0.001	0.001	0.000	0.000	0.000	0.000
166	A	185	THR	0	-0.023	-0.022	62.983	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	186	SER	0	-0.001	-0.011	65.713	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.828	0.893	63.292	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.029	0.003	62.619	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	VAL	0	0.019	0.024	61.586	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	190	ALA	0	0.031	-0.006	64.256	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	GLY	0	-0.006	-0.016	66.393	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.039	0.024	63.197	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	SER	0	0.023	0.010	64.597	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	GLN	0	0.026	0.017	65.568	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	LEU	0	0.007	0.011	58.802	0.000	0.000	0.000	0.000	0.000	0.000
177	A	196	GLU	-1	-0.830	-0.924	60.803	0.040	0.040	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.913	-0.958	61.056	0.031	0.031	0.000	0.000	0.000	0.000
179	A	198	GLU	-1	-0.758	-0.867	59.225	0.041	0.041	0.000	0.000	0.000	0.000
180	A	199	LEU	0	-0.054	-0.027	55.754	0.001	0.001	0.000	0.000	0.000	0.000
181	A	200	ALA	0	-0.032	-0.012	56.332	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	LEU	0	0.006	0.001	57.041	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	THR	0	-0.074	-0.035	52.539	0.001	0.001	0.000	0.000	0.000	0.000
184	A	203	ARG	1	0.904	0.949	52.344	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	204	ALA	0	-0.035	0.000	52.030	0.000	0.000	0.000	0.000	0.000	0.000
186	A	205	ARG	1	0.858	0.942	51.861	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	206	GLY	0	-0.003	0.007	48.430	0.001	0.001	0.000	0.000	0.000	0.000
188	A	207	TYR	0	0.036	0.011	47.665	0.003	0.003	0.000	0.000	0.000	0.000
189	A	208	SER	0	-0.053	-0.042	49.628	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	209	ILE	0	0.017	-0.012	51.936	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.848	-0.919	54.586	0.048	0.048	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.771	-0.879	56.347	0.039	0.039	0.000	0.000	0.000	0.000
193	A	212	GLY	0	-0.007	0.002	58.599	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	213	GLN	0	-0.031	-0.011	59.479	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	ILE	0	0.017	0.017	56.150	0.001	0.001	0.000	0.000	0.000	0.000
196	A	215	ARG	1	0.932	0.940	57.508	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	216	GLU	-1	-0.892	-0.939	60.238	0.036	0.036	0.000	0.000	0.000	0.000
198	A	217	GLY	0	-0.002	0.000	60.833	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	MET	0	-0.046	-0.007	54.861	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.017	-0.006	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	CYS	0	-0.055	-0.023	51.575	0.003	0.003	0.000	0.000	0.000	0.000
202	A	221	ILE	0	0.033	0.025	48.957	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	222	GLY	0	0.022	0.010	47.632	0.003	0.003	0.000	0.000	0.000	0.000
204	A	223	ALA	0	0.019	0.007	44.242	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	224	ALA	0	0.002	-0.006	44.933	0.003	0.003	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.014	-0.006	38.894	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.833	0.917	39.963	-0.071	-0.071	0.000	0.000	0.000	0.000
208	A	227	ASP	-1	-0.782	-0.868	38.176	0.104	0.104	0.000	0.000	0.000	0.000
209	A	228	TYR	0	0.042	-0.002	35.753	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	229	SER	0	-0.122	-0.067	37.408	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	230	GLY	0	-0.010	-0.014	40.406	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.010	0.015	41.911	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	232	ALA	0	-0.016	-0.011	43.080	0.005	0.005	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.005	-0.004	40.421	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.011	-0.012	42.008	0.001	0.001	0.000	0.000	0.000	0.000
216	A	235	GLY	0	-0.022	0.001	44.089	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	236	ILE	0	0.008	0.004	40.472	0.004	0.004	0.000	0.000	0.000	0.000
218	A	237	ALA	0	-0.002	-0.020	44.340	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	238	ILE	0	0.023	0.034	44.143	0.003	0.003	0.000	0.000	0.000	0.000
220	A	239	SER	0	-0.019	-0.022	47.520	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	240	LEU	0	-0.004	-0.012	50.232	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	ILE	0	0.037	0.016	52.679	0.000	0.000	0.000	0.000	0.000	0.000
223	A	242	ARG	1	0.887	0.936	56.119	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	243	SER	0	-0.014	-0.016	58.259	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	244	GLU	-1	-0.904	-0.933	54.249	0.036	0.036	0.000	0.000	0.000	0.000
226	A	245	ALA	0	-0.039	-0.041	54.291	0.001	0.001	0.000	0.000	0.000	0.000
227	A	246	SER	0	-0.161	-0.030	55.265	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	247	ASP	-1	-0.840	-0.934	55.350	0.028	0.028	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.762	-0.912	52.522	0.028	0.028	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.903	0.954	50.058	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	250	ILE	0	-0.029	-0.016	50.520	0.003	0.003	0.000	0.000	0.000	0.000
232	A	251	ALA	0	-0.001	-0.002	50.769	0.002	0.002	0.000	0.000	0.000	0.000
233	A	252	TYR	0	0.011	0.012	42.834	0.001	0.001	0.000	0.000	0.000	0.000
234	A	253	LEU	0	0.010	-0.005	45.997	0.002	0.002	0.000	0.000	0.000	0.000
235	A	254	GLY	0	-0.004	-0.006	46.088	0.004	0.004	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.892	-0.946	44.133	0.048	0.048	0.000	0.000	0.000	0.000
237	A	256	GLU	-1	-0.814	-0.894	39.535	0.065	0.065	0.000	0.000	0.000	0.000
238	A	257	LEU	0	-0.016	-0.005	41.337	0.006	0.006	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.881	0.946	41.979	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	259	THR	0	-0.012	0.009	38.573	0.006	0.006	0.000	0.000	0.000	0.000
241	A	260	THR	0	0.003	0.014	37.379	0.008	0.008	0.000	0.000	0.000	0.000
242	A	261	ALA	0	-0.009	-0.007	37.347	0.008	0.008	0.000	0.000	0.000	0.000
243	A	262	ASN	0	-0.014	0.002	36.041	0.004	0.004	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.023	0.019	33.445	0.005	0.005	0.000	0.000	0.000	0.000
245	A	264	LEU	0	-0.066	-0.040	33.426	0.011	0.011	0.000	0.000	0.000	0.000
246	A	265	SER	0	0.026	0.004	34.754	0.007	0.007	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.900	-0.943	31.961	0.103	0.103	0.000	0.000	0.000	0.000
248	A	267	LYS	1	0.811	0.913	28.688	-0.147	-0.147	0.000	0.000	0.000	0.000
249	A	268	LEU	0	-0.042	-0.019	31.118	0.013	0.013	0.000	0.000	0.000	0.000
250	A	269	GLY	0	-0.002	-0.003	32.370	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	TYR	0	-0.049	-0.009	33.370	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)