FMO DATABASE

FMODB ID: 1N1MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4635189.213433
FMO2-HF: Nuclear repulsion	4513937.00705
FMO2-HF: Total energy	-121252.206383
FMO2-MP2: Total energy	-121606.028141

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.
-2.131	-2.269	25.571	-4.241	-21.189	-0.025

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 : 0.053 / q_NPA : 0.047

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	0.098	0.016	2.337	-1.228	-0.067	4.592	-2.554	-3.198	-0.003
4	A	6	SER	0	0.007	0.015	4.752	0.229	0.393	-0.001	-0.008	-0.154	0.000
5	A	7	MET	0	-0.019	0.004	2.107	-1.077	-0.240	2.014	-0.691	-2.160	0.003
6	A	8	LEU	0	0.039	0.026	1.922	1.760	-3.242	13.194	-2.318	-5.874	0.002
7	A	9	ASP	-1	-0.864	-0.941	2.708	3.550	-1.084	0.502	4.571	-0.439	0.001
8	A	10	LYS	1	0.882	0.930	5.655	0.059	0.059	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.030	0.022	2.447	-0.632	-0.087	0.460	-0.146	-0.859	0.000
10	A	12	LEU	0	-0.015	-0.017	5.578	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.881	0.943	8.007	0.272	0.272	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.039	-0.007	9.232	0.017	0.017	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.007	0.008	10.706	0.023	0.023	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.043	-0.005	7.176	0.014	0.014	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.058	0.024	8.672	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	18	LYS	1	1.007	0.979	4.746	1.443	1.561	-0.001	-0.003	-0.114	0.000
17	A	19	LEU	0	0.020	0.025	5.418	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.022	-0.005	6.857	0.047	0.047	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.001	0.017	2.686	-0.284	0.081	0.216	-0.116	-0.465	0.001
20	A	22	ASP	-1	-0.889	-0.959	2.502	-4.389	-2.222	0.899	-1.175	-1.891	-0.010
21	A	23	ARG	1	0.763	0.849	3.462	0.648	0.575	0.001	0.200	-0.127	0.000
22	A	24	TYR	0	-0.031	-0.056	5.818	0.213	0.213	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.006	-0.003	2.671	-2.688	1.417	3.696	-1.981	-5.820	-0.019
24	A	26	GLN	0	-0.035	-0.019	4.558	0.352	0.461	-0.001	-0.020	-0.088	0.000
25	A	27	LEU	0	-0.047	0.005	6.977	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	28	TRP	0	-0.032	-0.036	8.199	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.060	0.041	5.985	-0.132	-0.132	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.892	-0.978	5.781	1.179	1.179	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.675	0.800	6.749	-0.713	-0.713	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.011	0.011	5.193	-0.195	-0.195	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.032	-0.012	6.083	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.981	0.980	7.700	-0.606	-0.606	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.003	0.008	10.629	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.001	0.000	8.717	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.907	-0.970	10.202	0.089	0.089	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.106	-0.040	12.672	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.032	-0.008	12.611	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.852	-0.918	13.589	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.837	0.931	16.418	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.001	-0.002	19.863	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.007	0.021	21.679	0.006	0.006	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.001	-0.001	24.676	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.940	0.988	28.125	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.034	-0.016	29.974	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	PHE	0	-0.005	-0.014	32.453	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.858	0.918	35.682	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.018	-0.020	37.521	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.021	-0.001	41.212	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.027	-0.036	43.235	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.012	0.017	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.839	0.928	47.229	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.039	-0.011	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.015	0.020	46.659	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.071	0.016	41.672	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	GLN	0	0.001	-0.010	44.499	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.823	-0.913	46.741	0.032	0.032	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.022	-0.003	42.067	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.016	0.002	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.934	0.972	44.188	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.857	0.924	47.341	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.011	0.007	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.057	0.025	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.914	0.971	44.658	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.765	0.877	45.488	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.037	0.030	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.026	-0.013	39.137	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.011	0.009	37.952	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	PHE	0	0.037	0.007	35.489	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.969	0.997	28.758	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.858	0.935	34.071	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.001	0.039	30.975	0.005	0.005	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.007	-0.020	28.702	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.015	-0.020	25.844	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.058	0.031	31.958	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.907	0.967	34.855	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.848	-0.920	38.124	0.055	0.055	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.031	0.017	34.734	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.017	-0.019	34.641	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.008	-0.021	32.551	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	THR	0	-0.028	-0.015	32.123	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.917	0.961	33.805	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.784	-0.902	35.007	0.033	0.033	0.000	0.000	0.000	0.000
83	A	86	PRO	0	-0.077	-0.007	37.793	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.041	0.011	40.197	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	SER	0	0.038	0.012	38.522	0.003	0.003	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.074	0.019	36.647	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.050	-0.012	37.672	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.009	-0.003	40.435	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.068	-0.030	42.654	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.006	-0.011	45.090	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.681	-0.825	44.440	0.026	0.026	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.030	0.021	38.855	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.013	0.003	43.375	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.078	-0.053	46.016	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.002	0.000	44.551	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.006	-0.002	45.355	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.036	-0.010	39.715	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.011	0.020	35.053	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.005	-0.008	33.361	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.016	0.008	31.937	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.830	-0.915	25.010	0.066	0.066	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.079	0.038	27.246	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.048	0.033	24.365	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.061	-0.053	26.719	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.006	-0.009	29.174	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.017	-0.008	26.957	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	110	PRO	0	0.045	0.024	28.858	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.023	0.012	31.406	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.008	-0.002	34.069	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.023	-0.005	31.866	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.006	-0.003	33.975	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.950	-0.973	36.087	0.061	0.061	0.000	0.000	0.000	0.000
113	A	116	PRO	0	-0.010	-0.007	38.575	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.866	0.938	41.628	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.058	-0.039	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.069	0.040	48.331	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.861	-0.902	43.774	0.051	0.051	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.016	0.013	45.495	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	VAL	0	0.002	-0.019	40.076	0.003	0.003	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.038	0.027	39.635	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.835	-0.898	35.173	0.052	0.052	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.047	-0.043	34.125	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.016	0.030	32.405	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.001	-0.005	31.313	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.058	-0.034	32.298	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.008	0.024	34.009	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.078	0.023	36.314	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.044	-0.024	34.962	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.892	0.952	28.989	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	133	THR	0	0.050	0.006	35.168	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.004	0.004	38.392	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.085	-0.062	34.931	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.050	0.018	36.926	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.069	0.037	40.062	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.005	-0.017	41.276	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.093	-0.032	38.187	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	MET	0	-0.031	0.010	42.867	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.898	0.935	45.502	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.006	-0.004	47.247	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.821	-0.884	48.714	0.032	0.032	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.002	-0.006	48.167	0.002	0.002	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.059	-0.028	46.954	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ILE	0	0.002	0.010	41.245	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.023	0.009	43.005	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.020	0.000	39.836	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.005	0.001	38.475	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.705	-0.841	37.522	0.024	0.024	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.015	0.003	36.209	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.894	-0.942	37.201	0.009	0.009	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.897	-0.970	39.263	0.016	0.016	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.033	-0.023	40.707	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.923	0.953	32.912	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.004	0.015	39.515	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.910	0.940	41.723	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.935	-0.960	38.223	0.019	0.019	0.000	0.000	0.000	0.000
156	A	159	THR	0	0.015	0.000	39.386	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.971	0.983	41.446	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.011	0.000	44.802	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.010	-0.003	39.302	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.027	0.005	41.785	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.013	0.023	44.706	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.905	0.959	41.817	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.074	-0.049	41.151	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.016	0.006	45.781	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.037	-0.016	43.772	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.045	-0.043	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.009	0.016	45.851	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.010	-0.002	42.861	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.009	0.008	45.369	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.073	-0.037	41.694	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.032	0.012	43.305	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.850	0.932	42.045	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.018	-0.001	41.595	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.044	0.025	36.073	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	SER	0	0.021	0.002	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.003	-0.011	33.539	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.008	-0.005	37.309	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.013	-0.003	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.020	-0.002	41.422	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.951	-0.979	43.171	0.020	0.020	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.094	-0.038	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.042	-0.013	46.926	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.009	0.007	46.210	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.945	-0.956	45.407	0.035	0.035	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.003	-0.020	41.833	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.780	-0.892	43.198	0.045	0.045	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.786	0.859	39.080	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	191	ILE	0	0.036	0.025	35.284	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.037	-0.019	32.913	0.006	0.006	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.033	0.026	29.558	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.852	-0.943	28.871	0.065	0.065	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.005	0.011	25.276	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.014	-0.019	26.145	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	CYS	0	-0.068	-0.025	21.302	0.014	0.014	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.026	-0.029	22.191	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.054	0.043	19.671	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.009	-0.030	13.992	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	201	GLY	0	-0.011	0.007	14.977	0.010	0.010	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.052	-0.029	17.177	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ILE	0	-0.036	-0.006	12.241	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	HIS	1	0.953	0.988	15.128	0.011	0.011	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.817	0.892	14.440	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.038	-0.058	14.634	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	215	MET	0	0.010	-0.012	13.973	0.010	0.010	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.864	-0.928	15.996	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.838	-0.892	18.745	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	218	ILE	0	-0.046	-0.021	14.158	0.010	0.010	0.000	0.000	0.000	0.000
208	A	219	LYS	1	0.948	0.978	18.538	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	220	PHE	0	0.004	0.012	21.123	0.005	0.005	0.000	0.000	0.000	0.000
210	A	221	CYS	0	-0.021	-0.013	21.539	0.002	0.002	0.000	0.000	0.000	0.000
211	A	222	GLN	0	0.006	0.007	20.821	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	223	GLY	0	0.040	0.021	23.117	0.003	0.003	0.000	0.000	0.000	0.000
213	A	224	LEU	0	-0.042	-0.023	26.299	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	GLN	0	0.005	-0.001	24.070	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	226	MET	0	-0.031	-0.006	25.872	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.948	0.974	28.450	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.003	-0.008	29.385	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.009	-0.004	28.544	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.932	-0.953	31.714	0.049	0.049	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.795	0.873	34.134	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	232	GLY	0	0.038	0.004	35.185	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	233	LEU	0	0.000	-0.008	33.018	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.857	-0.893	37.000	0.036	0.036	0.000	0.000	0.000	0.000
224	A	235	VAL	0	0.004	0.015	39.708	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.082	-0.006	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.860	0.955	41.129	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.037	0.001	42.385	0.003	0.003	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.024	-0.012	42.077	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	240	GLY	0	-0.021	-0.014	41.176	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	ILE	0	-0.057	-0.030	35.965	0.004	0.004	0.000	0.000	0.000	0.000
231	A	242	LEU	0	0.053	0.029	31.945	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	243	VAL	0	-0.060	-0.022	30.473	0.006	0.006	0.000	0.000	0.000	0.000
233	A	244	TYR	0	0.014	-0.009	23.632	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	245	SER	0	-0.028	-0.028	25.716	0.008	0.008	0.000	0.000	0.000	0.000
235	A	246	THR	0	0.025	-0.004	21.289	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	248	SER	0	0.008	0.006	17.589	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	249	LEU	0	0.020	0.013	12.224	0.014	0.014	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-0.734	-0.826	12.641	0.167	0.167	0.000	0.000	0.000	0.000
239	A	251	PRO	0	0.035	0.018	13.431	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.784	-0.874	14.928	0.144	0.144	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.761	-0.862	18.225	0.062	0.062	0.000	0.000	0.000	0.000
242	A	254	ASN	0	-0.027	0.015	17.930	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.650	-0.796	18.222	0.236	0.236	0.000	0.000	0.000	0.000
244	A	256	PHE	0	-0.012	-0.003	16.523	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	257	VAL	0	0.003	0.015	21.411	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.033	-0.024	23.991	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	259	GLN	0	0.034	0.020	23.829	0.012	0.012	0.000	0.000	0.000	0.000
248	A	260	TRP	0	0.037	0.023	25.490	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	261	ALA	0	-0.013	-0.019	27.312	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	262	LEU	0	-0.066	-0.038	27.511	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	263	ASP	-1	-0.874	-0.927	28.002	0.113	0.113	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.089	-0.045	31.149	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	265	PHE	0	-0.043	-0.014	31.918	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	266	ASP	-1	-0.885	-0.925	35.149	0.065	0.065	0.000	0.000	0.000	0.000
255	A	267	VAL	0	-0.078	-0.057	32.752	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	268	GLU	-1	-0.798	-0.885	33.541	0.084	0.084	0.000	0.000	0.000	0.000
257	A	269	LEU	0	-0.076	-0.043	27.461	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	270	LEU	0	-0.044	-0.023	31.881	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	271	PRO	0	0.017	0.000	31.112	0.005	0.005	0.000	0.000	0.000	0.000
260	A	272	LEU	0	-0.022	0.003	28.228	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	273	LYS	1	0.922	0.961	29.332	-0.105	-0.105	0.000	0.000	0.000	0.000
262	A	274	TYR	0	-0.038	-0.030	27.634	0.004	0.004	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.079	0.030	23.539	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	276	GLU	-1	-0.832	-0.893	17.763	0.317	0.317	0.000	0.000	0.000	0.000
265	A	277	PRO	0	0.000	-0.018	20.723	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	278	ALA	0	-0.013	0.019	19.981	0.024	0.024	0.000	0.000	0.000	0.000
267	A	279	LEU	0	-0.030	-0.028	14.125	0.015	0.015	0.000	0.000	0.000	0.000
268	A	280	THR	0	0.058	0.009	18.142	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	281	ASN	0	0.052	0.035	16.204	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	282	PRO	0	-0.041	-0.001	13.911	0.087	0.087	0.000	0.000	0.000	0.000
271	A	283	PHE	0	-0.002	-0.029	9.097	-0.062	-0.062	0.000	0.000	0.000	0.000
272	A	284	GLY	0	-0.028	-0.004	12.640	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	285	ILE	0	-0.027	0.000	15.107	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	286	GLU	-1	-0.903	-0.965	18.075	0.320	0.320	0.000	0.000	0.000	0.000
275	A	287	LEU	0	-0.081	-0.027	19.566	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	288	SER	0	0.022	-0.006	22.683	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	289	GLU	-1	-0.859	-0.945	25.060	0.226	0.226	0.000	0.000	0.000	0.000
278	A	290	GLU	-1	-0.832	-0.914	26.374	0.120	0.120	0.000	0.000	0.000	0.000
279	A	291	ILE	0	0.061	0.018	22.290	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	292	LYS	1	0.891	0.954	21.925	-0.267	-0.267	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.061	-0.034	24.957	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	294	ALA	0	-0.029	-0.002	24.019	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	295	ARG	1	0.791	0.897	23.425	-0.166	-0.166	0.000	0.000	0.000	0.000
284	A	296	ARG	1	0.780	0.852	15.137	-0.271	-0.271	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.097	-0.031	20.709	0.004	0.004	0.000	0.000	0.000	0.000
286	A	298	TYR	0	0.046	0.012	14.521	0.009	0.009	0.000	0.000	0.000	0.000
287	A	299	PRO	0	0.029	0.007	15.261	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.814	-0.908	14.431	0.312	0.312	0.000	0.000	0.000	0.000
289	A	301	VAL	0	-0.049	-0.019	16.798	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	302	HIS	0	-0.032	-0.010	19.707	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	303	GLU	-1	-0.954	-0.961	21.210	0.085	0.085	0.000	0.000	0.000	0.000
292	A	304	THR	0	-0.073	-0.044	21.228	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.040	0.018	19.393	0.007	0.007	0.000	0.000	0.000	0.000
294	A	306	GLY	0	-0.019	-0.011	17.143	0.012	0.012	0.000	0.000	0.000	0.000
295	A	307	PHE	0	-0.035	-0.038	18.017	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	308	PHE	0	0.044	0.032	20.262	0.022	0.022	0.000	0.000	0.000	0.000
297	A	309	ILE	0	-0.027	-0.016	22.088	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	310	ALA	0	0.045	0.023	25.653	0.012	0.012	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.868	0.933	27.700	-0.092	-0.092	0.000	0.000	0.000	0.000
300	A	312	ILE	0	0.050	0.026	29.572	0.004	0.004	0.000	0.000	0.000	0.000
301	A	313	ARG	1	0.876	0.942	33.158	-0.074	-0.074	0.000	0.000	0.000	0.000
302	A	314	LYS	1	0.856	0.922	36.670	-0.049	-0.049	0.000	0.000	0.000	0.000
303	A	315	LEU	0	-0.034	-0.003	37.460	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)