FMO DATABASE

FMODB ID: G53J1

Calculation Name: 1IXK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IXK

Chain ID: A

ChEMBL ID:

UniProt ID: O50082

Base Structure: X-ray

Registration Date: 2023-09-24

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4634541.09476
FMO2-HF: Nuclear repulsion	4513287.596722
FMO2-HF: Total energy	-121253.498038
FMO2-MP2: Total energy	-121607.179751

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-13.075	-5.441	20.508	-6.759	-21.382	-0.045

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.004

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	5	PRO	0	0.082	0.013	2.551	-2.726	-0.621	1.311	-1.466	-1.949	-0.004
4	A	6	SER	0	0.002	0.007	5.090	-0.065	0.072	-0.001	-0.008	-0.127	0.000
5	A	7	MET	0	0.000	0.014	2.132	-1.015	-0.934	3.394	-0.780	-2.694	0.003
6	A	8	LEU	0	0.027	0.024	2.144	-1.551	-1.077	4.655	-1.138	-3.990	-0.003
7	A	9	ASP	-1	-0.791	-0.877	3.116	0.546	-0.410	0.208	1.108	-0.361	0.001
8	A	10	LYS	1	0.919	0.955	6.015	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.013	0.009	2.588	-0.739	-0.111	0.384	-0.177	-0.834	-0.001
10	A	12	LEU	0	-0.018	-0.019	5.503	0.011	0.011	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.784	0.873	8.379	0.300	0.300	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.053	-0.014	8.963	0.036	0.036	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.000	0.011	10.958	0.028	0.028	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.050	-0.008	7.323	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.056	0.023	8.921	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.968	0.967	4.340	1.879	2.031	-0.001	-0.006	-0.145	0.000
17	A	19	LEU	0	0.015	0.020	5.482	-0.287	-0.287	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.028	0.000	6.757	-0.127	-0.127	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.002	0.018	2.910	-0.397	-0.026	0.107	-0.099	-0.379	0.001
20	A	22	ASP	-1	-0.867	-0.958	2.317	-5.891	-3.807	1.597	-1.454	-2.228	-0.011
21	A	23	ARG	1	0.760	0.837	3.309	0.952	0.703	0.000	0.395	-0.146	0.000
22	A	24	TYR	0	-0.026	-0.056	5.502	0.141	0.141	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.008	0.002	2.357	-4.708	-2.083	8.855	-3.085	-8.396	-0.031
24	A	26	GLN	0	-0.025	-0.013	4.288	0.504	0.686	-0.001	-0.049	-0.133	0.000
25	A	27	LEU	0	-0.048	0.008	6.871	0.301	0.301	0.000	0.000	0.000	0.000
26	A	28	TRP	0	-0.023	-0.031	7.847	0.115	0.115	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.060	0.042	5.635	0.190	0.190	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.896	-0.987	5.577	0.669	0.669	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.659	0.776	6.659	-0.141	-0.141	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.012	0.014	5.110	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.021	-0.014	5.382	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.968	0.984	7.116	-0.310	-0.310	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.002	0.006	10.352	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.004	0.003	8.465	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.864	-0.955	9.930	0.012	0.012	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.109	-0.043	12.279	0.016	0.016	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.017	0.005	12.369	0.017	0.017	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.832	-0.895	13.902	-0.216	-0.216	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.834	0.931	15.484	0.059	0.059	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.017	0.007	19.558	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.006	0.017	21.108	0.009	0.009	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.000	-0.002	24.497	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.899	0.941	27.906	0.033	0.033	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.039	-0.014	29.705	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	PHE	0	-0.004	-0.013	32.204	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.857	0.908	35.414	0.039	0.039	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.017	-0.017	37.214	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.024	0.003	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.004	-0.029	42.943	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.033	0.011	45.199	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.813	0.899	46.908	0.024	0.024	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.043	-0.015	45.912	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.002	-0.014	46.327	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.071	0.015	41.280	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	GLN	0	0.048	0.026	44.162	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.781	-0.869	46.408	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.010	0.012	41.793	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.019	0.003	41.322	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.846	0.917	43.903	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.848	0.911	47.053	0.014	0.014	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.003	0.001	40.796	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.046	0.021	42.035	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.924	0.976	44.199	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.759	0.860	45.284	0.014	0.014	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.026	0.025	43.623	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.026	-0.011	38.943	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.007	0.006	37.531	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	PHE	0	0.034	0.007	35.020	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.877	0.945	27.551	0.006	0.006	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.855	0.928	33.766	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.027	0.032	30.342	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.007	-0.005	28.523	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.033	-0.030	25.505	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.047	0.028	31.676	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.831	0.911	34.459	0.019	0.019	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.779	-0.864	37.765	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.030	0.020	34.377	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.025	-0.024	34.319	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.012	-0.020	32.289	0.005	0.005	0.000	0.000	0.000	0.000
80	A	83	THR	0	-0.012	-0.010	31.423	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.913	0.954	33.293	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.764	-0.867	34.746	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	86	PRO	0	-0.056	-0.002	37.362	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.041	0.013	39.830	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	SER	0	0.031	0.011	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.060	0.012	36.430	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.050	-0.017	37.482	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	SER	0	0.003	-0.001	40.282	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.048	-0.016	42.501	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.043	0.003	44.922	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.712	-0.815	44.308	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.025	0.021	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.006	0.003	43.165	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.059	-0.046	45.826	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.007	0.013	44.305	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.001	-0.002	45.085	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.038	-0.013	39.646	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.017	0.019	34.927	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.010	-0.009	33.181	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.001	-0.005	31.693	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.795	-0.899	24.389	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.062	0.022	26.988	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.062	0.043	24.238	0.006	0.006	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.026	-0.020	26.364	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.025	-0.014	28.833	0.004	0.004	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.020	-0.020	26.272	0.006	0.006	0.000	0.000	0.000	0.000
107	A	110	PRO	0	0.058	0.029	28.361	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.020	0.010	30.997	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.017	-0.009	33.695	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.024	-0.005	31.553	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.001	-0.002	33.666	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.883	-0.916	35.839	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.015	-0.002	38.265	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.777	0.868	41.324	0.021	0.021	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.050	-0.032	44.921	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.062	0.037	47.972	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.807	-0.875	43.394	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.012	0.004	45.376	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.003	-0.021	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.036	0.029	39.537	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.845	-0.895	35.191	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.030	-0.040	33.935	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.010	0.032	32.093	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.004	-0.004	31.029	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.046	-0.029	32.014	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.000	0.021	33.747	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.068	0.015	36.031	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.036	-0.019	34.675	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.830	0.891	28.641	0.081	0.081	0.000	0.000	0.000	0.000
130	A	133	THR	0	0.057	0.005	34.832	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.014	0.005	38.057	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.078	-0.064	34.620	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.040	0.013	36.510	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.074	0.039	39.682	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.005	-0.007	40.918	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.100	-0.037	37.802	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	MET	0	-0.024	0.015	42.468	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.893	0.932	45.110	0.017	0.017	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.014	-0.019	46.873	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.817	-0.887	48.325	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.011	0.005	47.772	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.064	-0.032	46.788	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.002	0.008	40.920	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.025	0.012	42.764	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.008	-0.003	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.003	0.004	38.112	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.682	-0.814	37.173	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.006	0.000	36.013	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.878	-0.941	37.110	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.848	-0.953	39.090	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.057	-0.033	40.600	0.006	0.006	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.916	0.934	33.487	0.078	0.078	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.018	0.006	39.340	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.898	0.940	41.510	0.050	0.050	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.928	-0.957	38.280	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.005	-0.012	39.187	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.968	0.985	41.217	0.043	0.043	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.006	0.005	44.594	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	ASN	0	0.007	0.003	39.544	0.005	0.005	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.038	0.011	41.490	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.011	0.020	44.436	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.882	0.943	41.481	0.038	0.038	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.055	-0.027	40.853	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.013	0.009	45.503	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.033	-0.010	43.421	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.042	-0.037	46.875	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.004	0.005	45.456	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.008	0.000	42.555	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.012	0.008	45.037	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.063	-0.031	41.576	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.029	0.007	43.014	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.874	0.939	42.196	0.054	0.054	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.023	-0.003	41.337	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.035	0.020	35.835	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	SER	0	0.019	-0.003	34.664	0.002	0.002	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.010	-0.012	33.404	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.009	-0.005	37.285	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.013	0.002	38.738	0.003	0.003	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.019	0.001	41.390	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.946	-0.979	43.136	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.067	-0.036	44.113	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.085	-0.036	46.858	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.005	0.017	46.058	0.002	0.002	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.930	-0.951	45.367	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.019	-0.027	41.830	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.791	-0.881	43.188	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.717	0.840	39.024	0.029	0.029	0.000	0.000	0.000	0.000
188	A	191	ILE	0	0.031	0.021	35.317	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.026	-0.012	32.656	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.036	0.027	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.839	-0.912	28.547	-0.079	-0.079	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.027	0.024	24.961	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.008	-0.017	25.903	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	CYS	0	-0.067	-0.021	20.936	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.042	-0.012	21.997	0.007	0.007	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.014	0.027	19.418	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.019	-0.045	13.650	0.020	0.020	0.000	0.000	0.000	0.000
198	A	201	GLY	0	-0.010	0.005	14.720	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.022	-0.013	16.878	0.018	0.018	0.000	0.000	0.000	0.000
200	A	203	ILE	0	-0.050	-0.013	12.796	0.004	0.004	0.000	0.000	0.000	0.000
201	A	204	HIS	1	0.882	0.941	14.798	0.250	0.250	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.791	0.859	14.397	0.278	0.278	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.043	-0.056	14.600	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	215	MET	0	-0.002	-0.019	13.802	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.872	-0.933	15.926	-0.244	-0.244	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.825	-0.887	18.565	-0.231	-0.231	0.000	0.000	0.000	0.000
207	A	218	ILE	0	-0.038	-0.016	14.176	0.021	0.021	0.000	0.000	0.000	0.000
208	A	219	LYS	1	0.959	0.986	18.420	0.285	0.285	0.000	0.000	0.000	0.000
209	A	220	PHE	0	0.001	0.007	21.043	0.021	0.021	0.000	0.000	0.000	0.000
210	A	221	CYS	0	-0.029	-0.016	21.497	0.017	0.017	0.000	0.000	0.000	0.000
211	A	222	GLN	0	0.000	0.005	20.326	0.008	0.008	0.000	0.000	0.000	0.000
212	A	223	GLY	0	0.042	0.023	23.059	0.013	0.013	0.000	0.000	0.000	0.000
213	A	224	LEU	0	-0.038	-0.019	26.225	0.013	0.013	0.000	0.000	0.000	0.000
214	A	225	GLN	0	-0.006	-0.013	24.247	0.014	0.014	0.000	0.000	0.000	0.000
215	A	226	MET	0	-0.027	-0.003	25.843	0.004	0.004	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.960	0.978	28.377	0.113	0.113	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.002	-0.005	29.454	0.008	0.008	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.000	-0.009	28.529	0.007	0.007	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.924	-0.952	31.675	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.776	0.860	34.073	0.067	0.067	0.000	0.000	0.000	0.000
221	A	232	GLY	0	0.035	0.003	35.149	0.004	0.004	0.000	0.000	0.000	0.000
222	A	233	LEU	0	0.004	-0.007	32.956	0.005	0.005	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.830	-0.875	36.957	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	235	VAL	0	0.001	0.012	39.752	0.003	0.003	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.071	-0.003	37.394	0.003	0.003	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.887	0.949	41.102	0.028	0.028	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.051	0.011	42.354	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.034	-0.020	42.044	0.002	0.002	0.000	0.000	0.000	0.000
229	A	240	GLY	0	-0.016	-0.008	41.162	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	ILE	0	-0.063	-0.036	35.852	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	242	LEU	0	0.050	0.029	32.097	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	243	VAL	0	-0.060	-0.022	30.296	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	TYR	0	0.020	0.006	23.675	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	SER	0	-0.022	-0.028	25.496	0.003	0.003	0.000	0.000	0.000	0.000
235	A	246	THR	0	0.008	-0.009	21.154	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	248	SER	0	0.012	-0.015	17.266	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	249	LEU	0	0.038	0.022	12.103	0.023	0.023	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-0.730	-0.817	12.552	-0.493	-0.493	0.000	0.000	0.000	0.000
239	A	251	PRO	0	0.041	0.022	13.431	0.039	0.039	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.790	-0.862	14.638	-0.367	-0.367	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.719	-0.810	18.050	-0.222	-0.222	0.000	0.000	0.000	0.000
242	A	254	ASN	0	-0.045	0.001	17.712	0.037	0.037	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.643	-0.797	18.138	-0.159	-0.159	0.000	0.000	0.000	0.000
244	A	256	PHE	0	-0.014	-0.004	16.459	0.008	0.008	0.000	0.000	0.000	0.000
245	A	257	VAL	0	0.002	0.015	21.323	0.010	0.010	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.031	-0.025	23.930	0.012	0.012	0.000	0.000	0.000	0.000
247	A	259	GLN	0	0.042	0.033	23.782	0.011	0.011	0.000	0.000	0.000	0.000
248	A	260	TRP	0	0.040	0.025	25.401	0.004	0.004	0.000	0.000	0.000	0.000
249	A	261	ALA	0	-0.010	-0.019	27.209	0.007	0.007	0.000	0.000	0.000	0.000
250	A	262	LEU	0	-0.064	-0.032	27.617	0.005	0.005	0.000	0.000	0.000	0.000
251	A	263	ASP	-1	-0.877	-0.921	27.763	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.080	-0.041	31.034	0.002	0.002	0.000	0.000	0.000	0.000
253	A	265	PHE	0	-0.046	-0.017	31.696	0.002	0.002	0.000	0.000	0.000	0.000
254	A	266	ASP	-1	-0.884	-0.925	35.058	-0.040	-0.040	0.000	0.000	0.000	0.000
255	A	267	VAL	0	-0.077	-0.056	32.709	0.002	0.002	0.000	0.000	0.000	0.000
256	A	268	GLU	-1	-0.780	-0.858	33.491	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	269	LEU	0	-0.069	-0.041	27.498	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	270	LEU	0	-0.039	-0.021	31.851	0.006	0.006	0.000	0.000	0.000	0.000
259	A	271	PRO	0	0.017	-0.003	30.854	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	272	LEU	0	-0.027	0.001	28.229	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	LYS	1	0.914	0.953	29.050	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	274	TYR	0	-0.010	-0.009	27.433	0.008	0.008	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.089	0.037	23.343	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	276	GLU	-1	-0.850	-0.881	17.421	0.013	0.013	0.000	0.000	0.000	0.000
265	A	277	PRO	0	0.007	-0.013	20.436	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	278	ALA	0	-0.021	0.012	19.663	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	279	LEU	0	-0.021	-0.023	14.008	0.015	0.015	0.000	0.000	0.000	0.000
268	A	280	THR	0	0.043	0.001	18.095	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	281	ASN	0	-0.006	-0.004	16.200	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	282	PRO	0	-0.028	0.005	13.824	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	283	PHE	0	-0.008	-0.033	9.035	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	284	GLY	0	-0.006	0.009	12.488	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	285	ILE	0	-0.036	-0.008	14.675	0.025	0.025	0.000	0.000	0.000	0.000
274	A	286	GLU	-1	-0.866	-0.933	17.919	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	287	LEU	0	-0.082	-0.030	19.332	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	288	SER	0	0.018	-0.020	22.571	0.017	0.017	0.000	0.000	0.000	0.000
277	A	289	GLU	-1	-0.783	-0.885	24.444	0.004	0.004	0.000	0.000	0.000	0.000
278	A	290	GLU	-1	-0.830	-0.913	26.160	-0.036	-0.036	0.000	0.000	0.000	0.000
279	A	291	ILE	0	0.056	0.019	22.105	0.000	0.000	0.000	0.000	0.000	0.000
280	A	292	LYS	1	0.797	0.885	21.837	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.086	-0.044	24.716	0.011	0.011	0.000	0.000	0.000	0.000
282	A	294	ALA	0	-0.031	-0.006	24.092	0.000	0.000	0.000	0.000	0.000	0.000
283	A	295	ARG	1	0.802	0.896	23.173	0.022	0.022	0.000	0.000	0.000	0.000
284	A	296	ARG	1	0.785	0.855	14.842	0.187	0.187	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.078	-0.027	20.293	0.020	0.020	0.000	0.000	0.000	0.000
286	A	298	TYR	0	0.067	0.021	13.917	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	299	PRO	0	0.027	0.012	14.899	0.023	0.023	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.818	-0.905	14.048	0.008	0.008	0.000	0.000	0.000	0.000
289	A	301	VAL	0	-0.045	-0.021	16.514	0.025	0.025	0.000	0.000	0.000	0.000
290	A	302	HIS	0	-0.030	-0.009	19.647	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	303	GLU	-1	-0.857	-0.903	20.931	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	304	THR	0	-0.062	-0.038	20.914	0.004	0.004	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.024	0.017	19.123	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	306	GLY	0	-0.018	-0.014	16.780	0.010	0.010	0.000	0.000	0.000	0.000
295	A	307	PHE	0	-0.034	-0.040	17.656	0.001	0.001	0.000	0.000	0.000	0.000
296	A	308	PHE	0	0.041	0.031	20.049	0.002	0.002	0.000	0.000	0.000	0.000
297	A	309	ILE	0	-0.026	-0.015	21.842	0.002	0.002	0.000	0.000	0.000	0.000
298	A	310	ALA	0	0.048	0.024	25.471	0.005	0.005	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.871	0.934	27.696	0.029	0.029	0.000	0.000	0.000	0.000
300	A	312	ILE	0	0.042	0.024	29.685	0.003	0.003	0.000	0.000	0.000	0.000
301	A	313	ARG	1	0.873	0.928	33.139	0.026	0.026	0.000	0.000	0.000	0.000
302	A	314	LYS	1	0.851	0.920	36.629	0.043	0.043	0.000	0.000	0.000	0.000
303	A	315	LEU	0	-0.047	-0.015	37.642	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:3:LEU)