FMO DATABASE

FMODB ID: MN8KZ

Calculation Name: 2EFK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EFK

Chain ID: A

ChEMBL ID:

UniProt ID: Q15642

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2787157.218773
FMO2-HF: Nuclear repulsion	2675188.567208
FMO2-HF: Total energy	-111968.651565
FMO2-MP2: Total energy	-112294.850697

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:9:GLY)

Summations of interaction energy for fragment #1(A:9:GLY)

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.
-4.257	0.313	0.556	-2.113	-3.013	-0.011

Interaction energy analysis for fragmet #1(A:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.016

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	11	PHE	0	0.025	0.013	2.570	-1.336	0.610	0.158	-0.769	-1.335	0.002
4	A	12	GLU	-1	-0.747	-0.892	2.827	-7.747	-5.334	0.401	-1.310	-1.503	-0.013
5	A	13	VAL	0	-0.066	-0.024	4.595	0.931	1.066	-0.001	-0.033	-0.102	0.000
6	A	14	LEU	0	0.057	0.036	6.552	0.461	0.461	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.880	-0.906	7.892	-0.913	-0.913	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.946	0.970	5.857	1.716	1.716	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.009	0.009	10.573	0.096	0.096	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.030	-0.008	12.101	0.089	0.089	0.000	0.000	0.000	0.000
11	A	19	GLN	0	-0.131	-0.066	13.633	0.046	0.046	0.000	0.000	0.000	0.000
12	A	20	TRP	0	0.051	0.026	14.907	0.055	0.055	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.013	-0.004	16.582	0.042	0.042	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.038	-0.033	17.768	0.034	0.034	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.819	-0.892	18.420	-0.265	-0.265	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.071	-0.031	20.916	0.022	0.022	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.003	0.004	22.617	0.018	0.018	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.760	-0.870	24.062	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	27	ARG	1	0.914	0.964	23.653	0.156	0.156	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.033	-0.020	27.003	0.010	0.010	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.036	0.013	28.651	0.009	0.009	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.852	0.910	29.760	0.095	0.095	0.000	0.000	0.000	0.000
23	A	31	PHE	0	-0.026	-0.021	31.089	0.006	0.006	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.044	0.013	32.938	0.006	0.006	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.895	0.958	34.463	0.065	0.065	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.808	-0.887	34.587	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.814	0.920	37.237	0.049	0.049	0.000	0.000	0.000	0.000
28	A	36	THR	0	-0.032	-0.029	38.645	0.005	0.005	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.899	-0.961	39.299	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.037	-0.025	41.124	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.790	-0.855	43.139	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	40	GLN	0	0.034	0.004	44.680	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.036	-0.008	46.321	0.002	0.002	0.000	0.000	0.000	0.000
34	A	42	TYR	0	0.026	0.011	47.777	0.002	0.002	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.078	0.040	49.342	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.984	0.997	50.815	0.038	0.038	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.044	-0.026	51.198	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.024	0.022	52.511	0.002	0.002	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.781	0.859	54.150	0.027	0.027	0.000	0.000	0.000	0.000
40	A	48	SER	0	-0.101	-0.067	56.332	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.031	-0.004	58.251	0.001	0.001	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.052	0.014	59.785	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.911	0.956	60.097	0.026	0.026	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.857	0.928	62.758	0.024	0.024	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.014	-0.014	63.231	0.000	0.000	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.029	0.051	65.006	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	PRO	0	0.006	-0.006	67.587	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.972	0.999	70.591	0.018	0.018	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.894	-0.937	77.094	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	65	SER	0	0.021	-0.003	76.536	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.899	0.940	77.972	0.010	0.010	0.000	0.000	0.000	0.000
52	A	67	PHE	0	-0.035	0.013	79.108	0.000	0.000	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.070	0.019	76.106	0.000	0.000	0.000	0.000	0.000	0.000
54	A	69	GLN	0	-0.072	-0.047	74.647	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	70	GLN	0	-0.045	-0.033	73.295	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.045	-0.022	72.844	0.000	0.000	0.000	0.000	0.000	0.000
57	A	72	SER	0	0.029	-0.004	70.360	0.000	0.000	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.001	0.006	66.791	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	74	VAL	0	0.026	0.010	67.489	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	75	GLN	0	0.000	-0.008	66.642	0.000	0.000	0.000	0.000	0.000	0.000
61	A	76	ILE	0	0.001	0.002	63.544	0.000	0.000	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.023	-0.012	62.896	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.054	-0.043	62.220	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.762	-0.864	60.693	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	80	VAL	0	-0.011	0.004	57.779	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	81	ASN	0	-0.035	-0.010	57.226	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.809	-0.895	57.028	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	83	PHE	0	-0.026	-0.015	51.306	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.003	-0.015	52.893	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	85	GLY	0	0.020	0.006	52.041	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	86	GLN	0	-0.004	-0.011	50.878	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.759	0.839	45.366	0.031	0.031	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.807	-0.873	47.086	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.008	0.014	47.117	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.002	0.013	42.968	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.031	-0.021	42.779	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	92	GLU	-1	-0.924	-0.963	42.455	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	93	ASN	0	-0.003	-0.013	42.170	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	94	LEU	0	0.016	0.022	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	95	SER	0	0.015	0.000	37.687	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	96	VAL	0	-0.019	-0.016	38.257	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.807	0.844	37.126	0.027	0.027	0.000	0.000	0.000	0.000
83	A	98	VAL	0	-0.004	0.015	32.956	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	99	CYS	0	-0.034	0.001	33.166	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.015	0.036	33.176	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.833	-0.919	33.179	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.005	-0.008	28.781	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	103	THR	0	-0.029	-0.027	28.479	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.888	0.951	28.776	0.053	0.053	0.000	0.000	0.000	0.000
90	A	105	TYR	0	0.028	-0.010	23.712	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	106	SER	0	0.022	-0.012	24.476	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	107	GLN	0	-0.044	-0.019	23.672	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	108	GLU	-1	-0.913	-0.961	24.123	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	109	MET	0	0.010	0.024	20.774	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.839	0.911	19.558	0.140	0.140	0.000	0.000	0.000	0.000
96	A	111	GLN	0	-0.034	-0.030	19.267	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.767	-0.864	18.925	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	113	ARG	1	0.933	0.955	12.609	0.455	0.455	0.000	0.000	0.000	0.000
99	A	114	LYS	1	0.853	0.933	14.873	0.129	0.129	0.000	0.000	0.000	0.000
100	A	115	MET	0	-0.008	0.002	15.616	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	116	HIS	0	0.031	0.017	13.309	0.018	0.018	0.000	0.000	0.000	0.000
102	A	117	PHE	0	0.036	0.019	7.907	0.054	0.054	0.000	0.000	0.000	0.000
103	A	118	GLN	0	-0.021	-0.006	11.508	0.000	0.000	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.875	-0.926	13.676	0.067	0.067	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.043	0.025	9.555	0.057	0.057	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.753	0.849	6.075	1.319	1.319	0.000	0.000	0.000	0.000
107	A	122	ARG	1	0.953	0.981	10.678	0.072	0.072	0.000	0.000	0.000	0.000
108	A	123	ALA	0	0.024	0.026	10.309	0.018	0.018	0.000	0.000	0.000	0.000
109	A	124	GLN	0	0.036	0.019	4.708	0.104	0.128	-0.001	0.000	-0.023	0.000
110	A	125	GLN	0	-0.010	-0.009	9.668	0.009	0.009	0.000	0.000	0.000	0.000
111	A	126	GLN	0	-0.021	0.009	12.994	0.002	0.002	0.000	0.000	0.000	0.000
112	A	127	LEU	0	0.015	0.015	9.516	0.013	0.013	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.809	-0.901	11.671	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	129	ASN	0	-0.033	-0.037	13.215	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.012	0.011	15.827	0.005	0.005	0.000	0.000	0.000	0.000
116	A	131	PHE	0	-0.004	-0.002	13.821	0.011	0.011	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.857	0.915	15.368	0.109	0.109	0.000	0.000	0.000	0.000
118	A	133	GLN	0	-0.020	-0.001	18.511	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.002	0.011	17.090	0.000	0.000	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.800	-0.883	17.836	0.034	0.034	0.000	0.000	0.000	0.000
121	A	136	ASN	0	-0.009	-0.005	20.654	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	137	SER	0	-0.004	-0.010	23.176	0.002	0.002	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.860	0.919	19.558	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.815	0.886	23.084	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.812	0.893	26.212	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	141	PHE	0	0.084	0.038	27.308	0.000	0.000	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.788	-0.852	27.220	0.014	0.014	0.000	0.000	0.000	0.000
128	A	143	ARG	1	0.934	0.956	28.950	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.767	-0.888	32.283	0.016	0.016	0.000	0.000	0.000	0.000
130	A	145	CYS	0	-0.028	-0.006	32.090	0.001	0.001	0.000	0.000	0.000	0.000
131	A	146	ARG	1	0.880	0.926	30.388	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.879	-0.919	35.806	0.006	0.006	0.000	0.000	0.000	0.000
133	A	148	ALA	0	0.039	0.021	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.913	-0.944	38.123	0.022	0.022	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.796	0.872	38.698	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.038	-0.028	41.772	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.051	0.027	42.932	0.000	0.000	0.000	0.000	0.000	0.000
138	A	153	GLN	0	0.040	0.027	43.339	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.089	-0.047	45.784	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	155	ALA	0	0.012	-0.005	47.795	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.878	-0.916	48.124	0.017	0.017	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.920	0.950	47.571	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.031	-0.025	51.863	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.814	-0.894	52.901	0.015	0.015	0.000	0.000	0.000	0.000
145	A	160	GLN	0	-0.111	-0.061	51.519	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.869	-0.918	55.953	0.007	0.007	0.000	0.000	0.000	0.000
147	A	162	ILE	0	-0.043	-0.020	58.138	0.000	0.000	0.000	0.000	0.000	0.000
148	A	163	ASN	0	-0.099	-0.061	61.127	0.000	0.000	0.000	0.000	0.000	0.000
149	A	164	ALA	0	-0.004	0.025	58.136	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	165	THR	0	-0.044	-0.058	60.121	0.000	0.000	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.973	0.954	59.334	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	167	ALA	0	0.004	0.008	58.284	0.001	0.001	0.000	0.000	0.000	0.000
153	A	168	ASP	-1	-0.838	-0.891	56.447	0.007	0.007	0.000	0.000	0.000	0.000
154	A	169	VAL	0	0.028	0.023	54.323	0.000	0.000	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.853	-0.916	53.264	0.015	0.015	0.000	0.000	0.000	0.000
156	A	171	LYS	1	0.949	0.975	52.499	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	172	ALA	0	-0.015	-0.012	50.156	0.000	0.000	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.844	0.900	48.709	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.071	-0.028	48.268	0.002	0.002	0.000	0.000	0.000	0.000
160	A	175	GLN	0	-0.019	-0.005	43.673	0.000	0.000	0.000	0.000	0.000	0.000
161	A	176	ALA	0	0.020	0.008	44.317	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	HIS	0	0.035	0.011	43.407	0.003	0.003	0.000	0.000	0.000	0.000
163	A	178	LEU	0	-0.022	0.001	43.179	0.002	0.002	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.879	0.912	36.388	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	180	SER	0	0.029	0.022	38.986	0.002	0.002	0.000	0.000	0.000	0.000
166	A	181	HIS	0	0.002	-0.001	38.670	0.004	0.004	0.000	0.000	0.000	0.000
167	A	182	MET	0	-0.020	0.005	37.208	0.001	0.001	0.000	0.000	0.000	0.000
168	A	183	ALA	0	0.003	0.005	34.639	0.002	0.002	0.000	0.000	0.000	0.000
169	A	184	GLU	-1	-0.833	-0.902	33.762	0.052	0.052	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.935	-0.956	33.862	0.032	0.032	0.000	0.000	0.000	0.000
171	A	186	SER	0	0.034	0.006	30.218	0.001	0.001	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.812	0.898	29.674	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.051	-0.036	28.989	0.011	0.011	0.000	0.000	0.000	0.000
174	A	189	GLU	-1	-0.922	-0.945	28.443	0.042	0.042	0.000	0.000	0.000	0.000
175	A	190	TYR	0	-0.031	-0.021	22.171	0.006	0.006	0.000	0.000	0.000	0.000
176	A	191	ALA	0	-0.004	-0.004	24.351	0.010	0.010	0.000	0.000	0.000	0.000
177	A	192	ALA	0	0.000	-0.001	24.592	0.013	0.013	0.000	0.000	0.000	0.000
178	A	193	GLN	0	0.032	0.007	22.169	0.019	0.019	0.000	0.000	0.000	0.000
179	A	194	LEU	0	0.007	0.018	19.176	0.016	0.016	0.000	0.000	0.000	0.000
180	A	195	GLN	0	-0.017	-0.001	19.803	0.025	0.025	0.000	0.000	0.000	0.000
181	A	196	ARG	1	0.850	0.913	20.239	-0.104	-0.104	0.000	0.000	0.000	0.000
182	A	197	PHE	0	0.040	0.010	12.363	0.021	0.021	0.000	0.000	0.000	0.000
183	A	198	ASN	0	-0.012	-0.019	15.771	0.062	0.062	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.916	0.968	15.828	-0.120	-0.120	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.829	-0.905	15.715	0.225	0.225	0.000	0.000	0.000	0.000
186	A	201	GLN	0	-0.001	0.002	10.491	0.048	0.048	0.000	0.000	0.000	0.000
187	A	202	ALA	0	0.004	-0.002	11.480	0.138	0.138	0.000	0.000	0.000	0.000
188	A	203	HIS	0	0.028	0.002	13.054	0.120	0.120	0.000	0.000	0.000	0.000
189	A	204	PHE	0	-0.020	-0.017	6.486	0.028	0.028	0.000	0.000	0.000	0.000
190	A	205	TYR	0	0.008	-0.009	4.760	0.027	0.079	-0.001	-0.001	-0.050	0.000
191	A	206	PHE	0	-0.053	-0.007	9.619	0.103	0.103	0.000	0.000	0.000	0.000
192	A	207	SER	0	0.013	-0.002	12.876	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	208	GLN	0	-0.044	-0.020	11.495	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	209	MET	0	-0.013	0.000	6.366	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	210	PRO	0	0.022	0.014	8.957	-0.106	-0.106	0.000	0.000	0.000	0.000
196	A	211	GLN	0	0.054	0.024	11.169	-0.109	-0.109	0.000	0.000	0.000	0.000
197	A	212	ILE	0	-0.061	-0.023	9.718	-0.106	-0.106	0.000	0.000	0.000	0.000
198	A	213	PHE	0	-0.022	-0.035	4.931	-0.087	-0.087	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.838	-0.909	10.604	0.231	0.231	0.000	0.000	0.000	0.000
200	A	215	LYS	1	0.816	0.896	14.335	-0.150	-0.150	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.032	-0.016	9.797	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	217	GLN	0	-0.049	-0.027	13.719	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	218	ASP	-1	-0.827	-0.903	15.020	0.001	0.001	0.000	0.000	0.000	0.000
204	A	219	MET	0	-0.026	-0.006	15.471	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.834	-0.897	15.548	-0.216	-0.216	0.000	0.000	0.000	0.000
206	A	221	GLU	-1	-0.847	-0.924	17.690	0.034	0.034	0.000	0.000	0.000	0.000
207	A	222	ARG	1	0.763	0.854	20.185	0.022	0.022	0.000	0.000	0.000	0.000
208	A	223	ARG	1	0.816	0.902	17.407	0.159	0.159	0.000	0.000	0.000	0.000
209	A	224	ALA	0	-0.040	-0.017	20.601	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	225	THR	0	0.026	-0.002	22.614	0.003	0.003	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.874	0.944	25.648	0.051	0.051	0.000	0.000	0.000	0.000
212	A	227	LEU	0	-0.045	-0.031	23.646	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	228	GLY	0	0.016	0.010	26.746	0.001	0.001	0.000	0.000	0.000	0.000
214	A	229	ALA	0	0.012	0.002	28.429	0.003	0.003	0.000	0.000	0.000	0.000
215	A	230	GLY	0	0.019	0.009	30.174	0.001	0.001	0.000	0.000	0.000	0.000
216	A	231	TYR	0	-0.049	-0.022	26.170	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	232	GLY	0	0.032	0.034	31.949	0.002	0.002	0.000	0.000	0.000	0.000
218	A	233	LEU	0	0.047	0.007	34.239	0.002	0.002	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.055	-0.018	34.652	0.001	0.001	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.047	-0.021	37.300	0.002	0.002	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.896	-0.960	36.994	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	237	ALA	0	0.005	0.006	40.426	0.002	0.002	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.831	-0.904	42.155	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	239	LEU	0	-0.010	-0.025	41.956	0.002	0.002	0.000	0.000	0.000	0.000
225	A	240	GLU	-1	-0.808	-0.855	43.523	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	241	VAL	0	-0.004	0.005	46.791	0.001	0.001	0.000	0.000	0.000	0.000
227	A	242	VAL	0	-0.047	-0.012	47.572	0.001	0.001	0.000	0.000	0.000	0.000
228	A	243	PRO	0	0.001	-0.006	50.084	0.001	0.001	0.000	0.000	0.000	0.000
229	A	244	ILE	0	0.023	0.009	52.972	0.001	0.001	0.000	0.000	0.000	0.000
230	A	245	ILE	0	0.031	0.017	49.997	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	ALA	0	0.004	0.009	54.101	0.000	0.000	0.000	0.000	0.000	0.000
232	A	247	LYS	1	0.775	0.869	56.066	0.018	0.018	0.000	0.000	0.000	0.000
233	A	248	CYS	0	-0.051	-0.014	56.843	0.000	0.000	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.010	-0.007	55.191	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.786	-0.884	59.272	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.016	0.010	61.942	0.001	0.001	0.000	0.000	0.000	0.000
237	A	252	MET	0	-0.041	-0.025	60.034	0.000	0.000	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.834	0.905	63.606	0.012	0.012	0.000	0.000	0.000	0.000
239	A	254	VAL	0	-0.007	-0.005	65.301	0.001	0.001	0.000	0.000	0.000	0.000
240	A	255	ALA	0	0.035	0.029	67.245	0.000	0.000	0.000	0.000	0.000	0.000
241	A	256	ALA	0	-0.002	0.003	67.635	0.000	0.000	0.000	0.000	0.000	0.000
242	A	257	ASN	0	-0.103	-0.063	68.559	0.001	0.001	0.000	0.000	0.000	0.000
243	A	258	ALA	0	-0.008	0.009	71.620	0.001	0.001	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.059	-0.023	72.449	0.000	0.000	0.000	0.000	0.000	0.000
245	A	260	ASP	-1	-0.787	-0.896	75.110	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	261	PRO	0	0.031	0.006	77.867	0.000	0.000	0.000	0.000	0.000	0.000
247	A	262	LYS	1	0.943	0.959	80.510	0.008	0.008	0.000	0.000	0.000	0.000
248	A	263	ASN	0	-0.043	-0.021	81.975	0.000	0.000	0.000	0.000	0.000	0.000
249	A	264	ASP	-1	-0.702	-0.837	79.319	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	265	SER	0	-0.033	-0.024	82.903	0.000	0.000	0.000	0.000	0.000	0.000
251	A	266	HIS	0	-0.045	-0.016	86.056	0.000	0.000	0.000	0.000	0.000	0.000
252	A	267	VAL	0	0.001	-0.008	83.687	0.000	0.000	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.040	0.031	85.751	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	ILE	0	-0.038	-0.002	87.689	0.000	0.000	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.888	-0.959	89.581	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.040	-0.022	86.227	0.000	0.000	0.000	0.000	0.000	0.000
257	A	272	HIS	0	0.035	0.021	87.419	0.000	0.000	0.000	0.000	0.000	0.000
258	A	273	LYS	1	0.877	0.927	92.543	0.008	0.008	0.000	0.000	0.000	0.000
259	A	274	SER	0	-0.053	-0.009	95.502	0.000	0.000	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.010	0.003	96.776	0.000	0.000	0.000	0.000	0.000	0.000
261	A	276	PHE	0	-0.091	-0.043	93.228	0.000	0.000	0.000	0.000	0.000	0.000
262	A	277	ALA	0	0.026	0.019	99.267	0.000	0.000	0.000	0.000	0.000	0.000
263	A	278	ARG	1	0.937	0.962	101.268	0.007	0.007	0.000	0.000	0.000	0.000
264	A	279	PRO	0	-0.026	-0.010	105.020	0.000	0.000	0.000	0.000	0.000	0.000
265	A	280	GLY	0	0.024	0.010	108.052	0.000	0.000	0.000	0.000	0.000	0.000
266	A	281	ASP	-1	-0.937	-0.964	111.394	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	282	VAL	0	-0.047	-0.024	113.285	0.000	0.000	0.000	0.000	0.000	0.000
268	A	283	GLU	-1	-0.938	-0.969	115.574	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	284	PHE	0	-0.078	-0.040	119.177	0.000	0.000	0.000	0.000	0.000	0.000
270	A	285	GLU	-1	-0.926	-0.961	121.324	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	286	ASP	-1	-0.898	-0.941	123.663	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	287	PHE	0	-0.017	-0.006	123.162	0.000	0.000	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.110	-0.060	128.751	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:9:GLY)