FMO DATABASE

FMODB ID: LJ119

Calculation Name: 2QK7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK7

Chain ID: A

ChEMBL ID:

UniProt ID: P0A074

Base Structure: X-ray

Registration Date: 2023-06-20

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3641533.1721
FMO2-HF: Nuclear repulsion	3535601.795595
FMO2-HF: Total energy	-105931.376505
FMO2-MP2: Total energy	-106246.427331

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-2.99	-6.534	16.545	-6.743	-6.257	-0.025

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.029

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	13	ILE	0	-0.016	-0.013	3.777	0.219	2.020	-0.032	-0.944	-0.826	0.003
4	A	14	ILE	0	0.016	0.025	6.950	0.122	0.122	0.000	0.000	0.000	0.000
5	A	15	LYS	1	0.857	0.935	9.877	0.797	0.797	0.000	0.000	0.000	0.000
6	A	16	ARG	1	0.879	0.929	13.050	0.135	0.135	0.000	0.000	0.000	0.000
7	A	17	THR	0	0.016	0.001	16.410	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.028	-0.020	19.635	0.017	0.017	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.840	-0.899	22.906	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	20	ILE	0	0.001	0.002	26.098	0.010	0.010	0.000	0.000	0.000	0.000
11	A	21	THR	0	0.025	0.010	29.174	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	22	SER	0	-0.022	-0.010	32.491	0.006	0.006	0.000	0.000	0.000	0.000
13	A	23	LYS	1	1.026	0.997	35.226	0.046	0.046	0.000	0.000	0.000	0.000
14	A	24	ARG	1	1.017	1.029	37.375	0.018	0.018	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.072	-0.020	36.838	0.001	0.001	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.016	0.012	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.021	-0.002	31.701	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	28	CYS	0	-0.037	-0.008	29.679	0.004	0.004	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.026	0.003	25.993	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.014	-0.022	24.243	0.003	0.003	0.000	0.000	0.000	0.000
21	A	31	ILE	0	-0.028	-0.012	19.454	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	32	GLN	0	0.020	0.011	16.216	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.036	0.008	15.413	0.023	0.023	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.714	-0.833	10.186	-0.529	-0.529	0.000	0.000	0.000	0.000
25	A	35	PHE	0	-0.018	-0.020	9.088	0.085	0.085	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.029	0.016	4.217	-0.356	-0.306	-0.001	-0.009	-0.040	0.000
27	A	37	LYS	1	0.869	0.945	4.669	-1.117	-0.916	-0.001	-0.065	-0.135	0.000
28	A	38	ASP	-1	-0.727	-0.841	2.252	1.090	2.213	4.698	-3.379	-2.442	-0.021
29	A	39	LYS	1	0.985	0.983	3.232	-5.258	-5.287	0.025	0.260	-0.256	0.000
30	A	40	LYS	1	0.926	0.984	4.975	-1.142	-1.142	0.000	0.000	0.000	0.000
31	A	41	TYR	0	0.033	0.021	6.695	-0.480	-0.480	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.063	0.027	8.132	0.150	0.150	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.903	0.963	10.732	-0.289	-0.289	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.855	-0.916	9.018	0.807	0.807	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.038	0.010	9.121	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.025	-0.006	10.086	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.006	0.004	10.412	0.023	0.023	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.007	0.000	13.150	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.867	0.931	16.695	0.236	0.236	0.000	0.000	0.000	0.000
40	A	50	MET	0	-0.046	-0.024	18.414	0.006	0.006	0.000	0.000	0.000	0.000
41	A	51	GLN	0	0.076	0.035	21.658	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.049	0.054	24.357	0.010	0.010	0.000	0.000	0.000	0.000
43	A	53	PHE	0	-0.019	-0.015	27.608	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	ILE	0	-0.056	-0.019	30.731	0.006	0.006	0.000	0.000	0.000	0.000
45	A	55	SER	0	0.031	0.031	33.708	0.001	0.001	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.063	0.007	37.131	0.003	0.003	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.811	0.874	39.618	0.037	0.037	0.000	0.000	0.000	0.000
48	A	58	THR	0	0.023	0.004	42.351	0.004	0.004	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.086	-0.036	44.903	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	TYR	0	0.080	0.021	48.308	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.028	-0.012	51.865	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	ASP	-1	-0.764	-0.871	54.561	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	63	LEU	0	0.004	0.000	56.061	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.806	0.887	57.825	0.016	0.016	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.944	0.970	60.481	0.011	0.011	0.000	0.000	0.000	0.000
56	A	66	TYR	0	0.031	0.024	62.869	0.001	0.001	0.000	0.000	0.000	0.000
57	A	67	PRO	0	0.056	0.034	62.345	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	TYR	0	0.085	0.037	62.522	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.037	-0.010	58.702	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.840	0.988	56.598	0.020	0.020	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.873	0.925	51.735	0.019	0.019	0.000	0.000	0.000	0.000
62	A	72	MET	0	0.014	0.042	47.185	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.104	-0.047	46.414	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	TRP	0	0.027	-0.010	43.308	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	75	PRO	0	0.003	0.026	39.076	0.003	0.003	0.000	0.000	0.000	0.000
66	A	76	PHE	0	0.003	0.017	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	77	GLN	0	-0.025	-0.030	35.873	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	78	TYR	0	-0.064	-0.069	33.143	0.001	0.001	0.000	0.000	0.000	0.000
69	A	79	ASN	0	-0.022	-0.019	32.622	0.002	0.002	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.023	0.007	26.025	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	81	SER	0	-0.043	-0.016	27.033	0.006	0.006	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.045	0.026	20.713	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.867	0.924	24.939	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	84	THR	0	0.025	-0.017	22.627	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.964	0.975	25.377	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.805	-0.873	23.414	0.093	0.093	0.000	0.000	0.000	0.000
77	A	87	SER	0	0.037	-0.003	24.435	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	ASN	0	-0.044	-0.040	20.237	0.033	0.033	0.000	0.000	0.000	0.000
79	A	89	VAL	0	-0.044	-0.004	17.627	0.027	0.027	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.841	-0.902	18.507	0.121	0.121	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.035	-0.031	18.088	0.002	0.002	0.000	0.000	0.000	0.000
82	A	92	ILE	0	-0.026	-0.002	12.790	0.004	0.004	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.012	0.024	13.738	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	94	TYR	0	0.019	0.002	18.026	0.002	0.002	0.000	0.000	0.000	0.000
85	A	95	LEU	0	-0.045	0.002	17.888	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.080	0.030	21.243	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.968	0.993	21.180	0.048	0.048	0.000	0.000	0.000	0.000
88	A	98	ASN	0	-0.012	-0.011	24.145	0.016	0.016	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.881	0.934	27.723	0.029	0.029	0.000	0.000	0.000	0.000
90	A	100	ILE	0	-0.019	0.001	27.844	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.756	-0.877	31.165	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.012	0.005	30.730	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	ALA	0	0.006	0.000	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.870	-0.897	28.179	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.020	0.016	25.501	0.004	0.004	0.000	0.000	0.000	0.000
96	A	106	SER	0	0.031	-0.012	23.922	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	107	GLN	0	-0.047	-0.011	21.177	0.008	0.008	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.901	0.954	14.470	0.284	0.284	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.008	0.002	12.743	0.027	0.027	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.002	-0.010	11.446	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	111	TYR	0	-0.079	-0.090	3.780	-0.156	-0.031	0.001	-0.028	-0.097	0.000
102	A	112	ASN	0	0.033	-0.006	6.988	-0.257	-0.257	0.000	0.000	0.000	0.000
103	A	113	ILE	0	-0.017	-0.042	1.972	4.009	-2.801	11.856	-2.573	-2.473	-0.007
104	A	114	GLY	0	-0.028	-0.010	5.044	-0.160	-0.165	-0.001	-0.005	0.012	0.000
105	A	115	GLY	0	-0.002	-0.006	6.958	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.042	-0.002	8.611	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	117	PHE	0	0.012	-0.007	9.634	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	118	GLN	0	0.033	0.013	11.971	0.023	0.023	0.000	0.000	0.000	0.000
109	A	119	SER	0	-0.066	-0.029	14.506	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.040	0.032	17.242	0.011	0.011	0.000	0.000	0.000	0.000
111	A	121	PRO	0	-0.029	-0.018	19.987	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.020	-0.014	21.836	0.004	0.004	0.000	0.000	0.000	0.000
113	A	123	ILE	0	0.025	0.024	19.940	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.058	0.047	20.635	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	125	GLY	0	0.049	0.024	22.679	0.012	0.012	0.000	0.000	0.000	0.000
116	A	126	SER	0	-0.049	-0.036	18.368	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.052	0.021	17.274	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.027	-0.022	13.505	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	129	PHE	0	-0.022	-0.010	9.681	0.035	0.035	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.020	0.029	5.102	0.170	0.170	0.000	0.000	0.000	0.000
121	A	131	TYR	0	0.013	-0.014	6.138	-0.221	-0.221	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.021	-0.018	7.820	0.194	0.194	0.000	0.000	0.000	0.000
123	A	133	LYS	1	0.813	0.920	11.312	0.364	0.364	0.000	0.000	0.000	0.000
124	A	134	THR	0	0.018	0.009	14.072	0.035	0.035	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.043	-0.018	17.724	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	136	SER	0	0.019	-0.027	20.952	0.001	0.001	0.000	0.000	0.000	0.000
127	A	137	TYR	0	-0.053	-0.035	24.372	0.001	0.001	0.000	0.000	0.000	0.000
128	A	138	ASN	0	0.034	0.009	27.752	0.007	0.007	0.000	0.000	0.000	0.000
129	A	139	GLN	0	0.007	-0.002	31.461	0.005	0.005	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.997	1.006	33.742	0.062	0.062	0.000	0.000	0.000	0.000
131	A	141	ASN	0	-0.034	-0.029	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	142	TYR	0	-0.040	-0.037	35.786	0.004	0.004	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.024	0.014	34.512	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.018	-0.003	28.508	0.000	0.000	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.798	-0.895	31.872	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	146	VAL	0	-0.010	-0.017	26.285	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.802	-0.895	29.558	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.042	-0.014	30.085	0.006	0.006	0.000	0.000	0.000	0.000
139	A	149	GLN	0	0.025	0.026	25.105	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	ASN	0	0.059	0.030	26.036	0.009	0.009	0.000	0.000	0.000	0.000
141	A	151	SER	0	0.059	0.018	22.805	0.001	0.001	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.830	0.901	23.021	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	153	GLY	0	-0.008	-0.004	25.002	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.023	0.006	22.946	0.002	0.002	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.749	0.852	26.044	0.018	0.018	0.000	0.000	0.000	0.000
146	A	156	TRP	0	0.020	-0.012	22.284	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	GLY	0	-0.024	-0.007	29.467	0.002	0.002	0.000	0.000	0.000	0.000
148	A	158	VAL	0	-0.019	0.002	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.854	0.912	33.642	0.029	0.029	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.060	0.016	37.338	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	161	ASN	0	-0.045	-0.036	39.099	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	SER	0	0.015	0.003	41.125	0.003	0.003	0.000	0.000	0.000	0.000
153	A	163	PHE	0	-0.049	-0.025	42.239	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.030	0.029	44.781	0.001	0.001	0.000	0.000	0.000	0.000
155	A	165	THR	0	-0.005	0.015	46.956	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	166	PRO	0	0.005	0.017	50.559	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.021	-0.034	53.432	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.061	0.026	52.676	0.000	0.000	0.000	0.000	0.000	0.000
159	A	169	GLN	0	-0.024	-0.035	44.559	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	VAL	0	0.013	0.025	48.072	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.052	0.041	46.347	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.052	0.018	43.404	0.000	0.000	0.000	0.000	0.000	0.000
163	A	173	TYR	0	-0.035	-0.056	42.795	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.833	-0.896	48.011	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.072	-0.065	50.813	0.000	0.000	0.000	0.000	0.000	0.000
166	A	176	TYR	0	0.044	0.010	53.100	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.029	0.006	46.164	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.016	-0.033	44.828	0.000	0.000	0.000	0.000	0.000	0.000
169	A	179	ALA	0	-0.004	0.011	51.059	0.000	0.000	0.000	0.000	0.000	0.000
170	A	180	GLN	0	-0.033	-0.016	54.842	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.901	-0.951	57.329	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	182	PRO	0	-0.045	-0.028	59.936	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.016	-0.013	58.373	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.001	0.004	61.046	0.000	0.000	0.000	0.000	0.000	0.000
175	A	185	PRO	0	0.002	0.001	62.319	0.000	0.000	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.033	0.017	58.522	0.001	0.001	0.000	0.000	0.000	0.000
177	A	187	ALA	0	0.036	-0.012	55.981	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.850	0.942	48.690	0.034	0.034	0.000	0.000	0.000	0.000
179	A	189	ASP	-1	-0.840	-0.923	54.707	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	190	TYR	-1	-0.907	-0.954	57.124	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	191	PHE	0	-0.024	-0.053	51.978	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	VAL	0	-0.013	0.018	49.856	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	193	PRO	0	0.032	-0.019	51.076	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	194	ASP	-1	-0.784	-0.906	47.045	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	195	ASN	0	-0.082	-0.016	46.379	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	GLN	0	-0.009	-0.029	47.655	0.000	0.000	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.035	-0.010	44.705	0.001	0.001	0.000	0.000	0.000	0.000
188	A	198	PRO	0	0.006	0.023	39.989	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	199	PRO	0	0.062	0.002	36.921	0.002	0.002	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.027	0.016	34.347	0.000	0.000	0.000	0.000	0.000	0.000
191	A	201	ILE	0	0.019	0.044	38.054	0.003	0.003	0.000	0.000	0.000	0.000
192	A	202	GLN	0	0.059	0.027	41.713	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	203	SER	0	-0.023	0.013	37.539	0.000	0.000	0.000	0.000	0.000	0.000
194	A	204	GLY	0	0.011	-0.015	36.513	0.002	0.002	0.000	0.000	0.000	0.000
195	A	205	PHE	0	-0.016	-0.003	29.267	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	206	ASN	0	0.047	0.006	28.807	0.002	0.002	0.000	0.000	0.000	0.000
197	A	207	PRO	0	-0.042	-0.001	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	208	SER	0	0.027	-0.004	22.788	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	209	PHE	0	0.007	0.008	22.363	0.003	0.003	0.000	0.000	0.000	0.000
200	A	210	ILE	0	0.018	0.007	15.785	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	211	THR	0	-0.003	-0.005	17.932	0.023	0.023	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.046	-0.041	12.192	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.009	0.009	14.919	0.025	0.025	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.010	-0.001	13.612	0.015	0.015	0.000	0.000	0.000	0.000
205	A	215	HIS	1	0.839	0.894	13.503	-0.356	-0.356	0.000	0.000	0.000	0.000
206	A	216	GLU	-1	-0.855	-0.930	13.464	0.443	0.443	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.901	0.962	7.910	-1.198	-1.198	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.018	0.004	13.774	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.908	0.976	16.840	-0.238	-0.238	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.040	0.025	19.222	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	221	ASP	-1	-0.819	-0.917	17.784	0.312	0.312	0.000	0.000	0.000	0.000
212	A	222	LYS	1	0.921	0.960	17.945	-0.121	-0.121	0.000	0.000	0.000	0.000
213	A	223	SER	0	-0.033	-0.012	19.367	0.014	0.014	0.000	0.000	0.000	0.000
214	A	224	GLU	-1	-0.851	-0.926	21.009	0.047	0.047	0.000	0.000	0.000	0.000
215	A	225	PHE	0	-0.011	0.007	19.199	0.003	0.003	0.000	0.000	0.000	0.000
216	A	226	GLU	-1	-0.850	-0.917	23.994	0.007	0.007	0.000	0.000	0.000	0.000
217	A	227	ILE	0	0.047	0.033	21.883	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	228	THR	0	-0.072	-0.017	26.317	0.002	0.002	0.000	0.000	0.000	0.000
219	A	229	TYR	0	-0.003	-0.014	25.409	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	230	GLY	0	0.027	-0.018	30.993	0.004	0.004	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.831	0.940	34.621	0.034	0.034	0.000	0.000	0.000	0.000
222	A	232	ASN	0	0.028	0.039	37.401	0.004	0.004	0.000	0.000	0.000	0.000
223	A	233	MET	0	-0.029	0.007	40.418	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	234	ASP	-1	-0.704	-0.856	43.459	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	235	ALA	0	-0.050	-0.037	46.337	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	236	THR	0	0.072	0.048	49.741	0.001	0.001	0.000	0.000	0.000	0.000
227	A	237	TYR	0	-0.045	-0.023	52.201	0.000	0.000	0.000	0.000	0.000	0.000
228	A	238	ALA	0	0.095	0.060	55.889	0.000	0.000	0.000	0.000	0.000	0.000
229	A	239	TYR	0	-0.015	-0.015	58.309	0.000	0.000	0.000	0.000	0.000	0.000
230	A	240	VAL	0	0.059	0.042	62.055	0.000	0.000	0.000	0.000	0.000	0.000
231	A	241	THR	0	-0.025	0.005	65.246	0.001	0.001	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.844	0.895	67.897	0.014	0.014	0.000	0.000	0.000	0.000
233	A	243	HIS	0	0.087	0.031	69.565	0.001	0.001	0.000	0.000	0.000	0.000
234	A	244	ARG	1	1.011	1.013	66.015	0.014	0.014	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.045	0.035	58.488	0.001	0.001	0.000	0.000	0.000	0.000
236	A	246	ALA	0	-0.051	-0.010	61.996	0.000	0.000	0.000	0.000	0.000	0.000
237	A	247	VAL	0	0.011	-0.011	55.348	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.884	-0.911	56.659	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	249	ARG	1	0.815	0.879	46.521	0.022	0.022	0.000	0.000	0.000	0.000
240	A	250	LYS	1	0.896	0.973	49.025	0.013	0.013	0.000	0.000	0.000	0.000
241	A	251	HIS	1	0.864	0.937	43.885	0.017	0.017	0.000	0.000	0.000	0.000
242	A	252	ASP	-1	-0.875	-0.961	43.146	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	253	ALA	0	-0.055	-0.015	45.740	0.002	0.002	0.000	0.000	0.000	0.000
244	A	254	PHE	0	-0.008	-0.013	44.947	0.001	0.001	0.000	0.000	0.000	0.000
245	A	255	LYS	1	0.969	0.987	40.788	0.008	0.008	0.000	0.000	0.000	0.000
246	A	256	ASN	0	-0.043	-0.026	37.864	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	257	ARG	1	0.913	0.969	39.023	0.021	0.021	0.000	0.000	0.000	0.000
248	A	258	ASN	0	0.061	0.029	34.519	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.047	-0.028	31.573	0.003	0.003	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.013	-0.009	30.214	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	261	VAL	0	0.020	0.009	26.672	0.003	0.003	0.000	0.000	0.000	0.000
252	A	262	LYS	1	0.878	0.955	26.988	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	263	TYR	0	0.012	-0.023	21.959	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	264	GLU	-1	-0.850	-0.933	21.899	0.086	0.086	0.000	0.000	0.000	0.000
255	A	265	VAL	0	-0.017	0.002	15.543	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	266	ASN	0	-0.024	-0.016	17.474	0.053	0.053	0.000	0.000	0.000	0.000
257	A	267	TRP	0	0.052	-0.005	12.564	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.847	0.939	12.817	-0.217	-0.217	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.025	-0.038	13.662	0.058	0.058	0.000	0.000	0.000	0.000
260	A	270	HIS	0	-0.002	0.013	9.782	-0.115	-0.115	0.000	0.000	0.000	0.000
261	A	271	GLU	-1	-0.869	-0.913	13.258	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	272	VAL	0	-0.006	-0.013	16.487	0.025	0.025	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.888	0.958	19.009	-0.079	-0.079	0.000	0.000	0.000	0.000
264	A	274	ILE	0	0.058	0.026	22.731	0.004	0.004	0.000	0.000	0.000	0.000
265	A	275	LYS	1	0.860	0.946	25.857	-0.040	-0.040	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.004	-0.009	28.372	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	ILE	0	0.045	0.026	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	278	THR	0	-0.027	-0.021	32.508	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)