FMO DATABASE

FMODB ID: 17RRZ

Calculation Name: 1YXA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YXA

Chain ID: A

ChEMBL ID:

UniProt ID: Q91WP6

Base Structure: X-ray

Registration Date: 2023-09-20

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6271190.530917
FMO2-HF: Nuclear repulsion	6124714.089716
FMO2-HF: Total energy	-146476.441201
FMO2-MP2: Total energy	-146906.271848

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:47:LEU)

Summations of interaction energy for fragment #1(A:47: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.
-15.81	-7.478	3.072	-3.344	-8.061	0.003

Interaction energy analysis for fragmet #1(A:47:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.033

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	49	SER	0	-0.022	0.010	3.431	-4.512	-2.217	0.030	-1.061	-1.265	0.007
4	A	50	ILE	0	0.064	0.046	2.477	-3.403	-1.799	0.835	-0.760	-1.679	0.001
5	A	51	ASN	0	-0.011	-0.016	3.571	-1.327	-0.375	0.008	-0.359	-0.601	0.001
6	A	52	THR	0	-0.024	-0.050	5.424	-0.195	-0.195	0.000	0.000	0.000	0.000
7	A	53	ASP	-1	-0.916	-0.960	7.465	0.526	0.526	0.000	0.000	0.000	0.000
8	A	54	PHE	0	-0.009	0.004	7.862	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	55	ALA	0	-0.007	-0.011	9.443	-0.064	-0.064	0.000	0.000	0.000	0.000
10	A	56	PHE	0	-0.001	-0.013	11.219	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	57	SER	0	-0.002	0.003	12.789	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	58	LEU	0	0.016	0.011	13.328	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	59	TYR	0	-0.037	-0.041	15.156	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	60	LYS	1	0.867	0.937	17.206	-0.308	-0.308	0.000	0.000	0.000	0.000
15	A	61	GLU	-1	-0.899	-0.951	18.207	0.061	0.061	0.000	0.000	0.000	0.000
16	A	62	LEU	0	-0.034	-0.018	17.694	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	63	VAL	0	-0.019	-0.010	20.956	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	64	LEU	0	-0.043	-0.023	22.941	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.872	0.953	23.337	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	66	ASN	0	-0.063	-0.022	23.855	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.044	0.023	26.476	0.006	0.006	0.000	0.000	0.000	0.000
22	A	68	ASP	-1	-0.968	-0.977	28.425	0.051	0.051	0.000	0.000	0.000	0.000
23	A	69	THR	0	-0.061	-0.036	26.727	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	70	ASN	0	-0.023	-0.027	24.845	0.015	0.015	0.000	0.000	0.000	0.000
25	A	71	ILE	0	-0.005	0.012	19.089	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	72	VAL	0	0.013	0.008	18.300	0.014	0.014	0.000	0.000	0.000	0.000
27	A	73	PHE	0	0.005	0.022	12.811	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	74	SER	0	0.012	-0.007	11.632	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	75	PRO	0	0.019	0.007	8.643	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	76	LEU	0	0.038	0.041	5.997	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	77	SER	0	0.006	-0.036	7.716	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	78	ILE	0	-0.009	0.002	10.391	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	79	SER	0	0.004	-0.012	6.103	0.027	0.027	0.000	0.000	0.000	0.000
34	A	80	ALA	0	0.016	0.018	7.520	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	81	ALA	0	-0.049	-0.016	8.239	0.053	0.053	0.000	0.000	0.000	0.000
36	A	82	LEU	0	0.007	-0.006	10.555	0.040	0.040	0.000	0.000	0.000	0.000
37	A	83	ALA	0	0.048	0.033	7.589	0.047	0.047	0.000	0.000	0.000	0.000
38	A	84	LEU	0	0.003	0.013	9.701	0.044	0.044	0.000	0.000	0.000	0.000
39	A	85	VAL	0	-0.025	-0.027	12.493	0.050	0.050	0.000	0.000	0.000	0.000
40	A	86	SER	0	-0.055	-0.036	11.461	0.017	0.017	0.000	0.000	0.000	0.000
41	A	87	LEU	0	0.037	0.019	12.584	0.019	0.019	0.000	0.000	0.000	0.000
42	A	88	GLY	0	-0.033	-0.026	14.673	0.031	0.031	0.000	0.000	0.000	0.000
43	A	89	ALA	0	-0.048	-0.009	16.341	0.037	0.037	0.000	0.000	0.000	0.000
44	A	90	LYS	1	0.922	0.961	17.881	0.176	0.176	0.000	0.000	0.000	0.000
45	A	91	GLY	0	0.034	0.007	19.614	0.012	0.012	0.000	0.000	0.000	0.000
46	A	92	ASN	0	0.063	0.025	18.619	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	93	THR	0	-0.039	-0.020	18.225	0.000	0.000	0.000	0.000	0.000	0.000
48	A	94	LEU	0	-0.053	-0.029	13.382	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	95	GLU	-1	-0.927	-0.968	14.053	-0.170	-0.170	0.000	0.000	0.000	0.000
50	A	96	GLU	-1	-0.726	-0.855	13.833	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	97	ILE	0	-0.076	-0.032	11.177	0.005	0.005	0.000	0.000	0.000	0.000
52	A	98	LEU	0	-0.019	-0.014	8.519	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	99	GLU	-1	-0.858	-0.932	8.819	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	100	GLY	0	-0.010	0.002	11.102	0.087	0.087	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.139	-0.074	6.763	0.039	0.039	0.000	0.000	0.000	0.000
56	A	102	LYS	1	0.879	0.946	6.671	-0.281	-0.281	0.000	0.000	0.000	0.000
57	A	103	PHE	0	-0.003	0.002	2.634	-0.940	-0.048	0.701	-0.327	-1.267	-0.002
58	A	104	ASN	0	0.070	0.051	7.343	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	105	LEU	0	0.071	0.012	9.594	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	106	THR	0	-0.098	-0.048	11.778	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	107	GLU	-1	-0.953	-0.969	8.741	0.164	0.164	0.000	0.000	0.000	0.000
62	A	108	THR	0	-0.081	-0.035	5.550	-0.120	-0.120	0.000	0.000	0.000	0.000
63	A	109	SER	0	0.028	0.014	8.927	0.038	0.038	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.834	-0.943	8.319	-0.648	-0.648	0.000	0.000	0.000	0.000
65	A	111	ALA	0	-0.029	-0.025	9.210	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	112	ASP	-1	-0.920	-0.959	5.567	-2.026	-2.026	0.000	0.000	0.000	0.000
67	A	113	ILE	0	0.029	0.022	4.404	-0.567	-0.421	-0.001	-0.007	-0.137	0.000
68	A	114	HIS	0	-0.003	0.033	5.225	-0.339	-0.339	0.000	0.000	0.000	0.000
69	A	115	GLN	0	-0.005	0.002	7.764	0.104	0.104	0.000	0.000	0.000	0.000
70	A	116	GLY	0	0.014	0.026	3.594	-0.143	0.102	0.014	-0.077	-0.181	0.000
71	A	117	PHE	0	-0.016	-0.032	3.481	-1.321	-0.085	0.122	-0.374	-0.985	-0.004
72	A	118	GLY	0	0.070	0.047	4.987	0.304	0.324	-0.001	-0.002	-0.017	0.000
73	A	119	HIS	0	-0.022	-0.012	6.390	0.239	0.239	0.000	0.000	0.000	0.000
74	A	120	LEU	0	-0.034	-0.008	3.246	-0.180	0.148	0.026	-0.063	-0.292	0.000
75	A	121	LEU	0	0.002	-0.020	6.232	0.192	0.192	0.000	0.000	0.000	0.000
76	A	122	GLN	0	-0.056	-0.030	8.933	0.173	0.173	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.815	0.905	7.210	0.325	0.325	0.000	0.000	0.000	0.000
78	A	124	LEU	0	-0.029	-0.020	8.439	0.071	0.071	0.000	0.000	0.000	0.000
79	A	125	ASN	0	0.035	0.021	11.497	0.069	0.069	0.000	0.000	0.000	0.000
80	A	126	GLN	0	-0.009	0.004	14.418	0.051	0.051	0.000	0.000	0.000	0.000
81	A	127	PRO	0	-0.015	0.001	15.978	0.007	0.007	0.000	0.000	0.000	0.000
82	A	128	LYS	1	0.990	0.995	14.124	0.107	0.107	0.000	0.000	0.000	0.000
83	A	129	ASP	-1	-0.915	-0.954	17.824	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	130	GLN	0	-0.064	-0.050	20.206	0.012	0.012	0.000	0.000	0.000	0.000
85	A	131	VAL	0	0.000	0.011	15.275	0.012	0.012	0.000	0.000	0.000	0.000
86	A	132	GLN	0	-0.003	-0.005	16.541	0.000	0.000	0.000	0.000	0.000	0.000
87	A	133	ILE	0	-0.001	-0.004	11.852	0.022	0.022	0.000	0.000	0.000	0.000
88	A	134	SER	0	0.007	0.005	14.055	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	135	THR	0	-0.042	-0.038	11.141	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	136	GLY	0	0.024	0.012	14.514	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	137	SER	0	0.011	-0.007	12.927	0.021	0.021	0.000	0.000	0.000	0.000
92	A	138	ALA	0	-0.011	0.006	16.009	0.003	0.003	0.000	0.000	0.000	0.000
93	A	139	LEU	0	0.025	0.019	17.427	0.007	0.007	0.000	0.000	0.000	0.000
94	A	140	PHE	0	0.004	0.001	20.663	0.009	0.009	0.000	0.000	0.000	0.000
95	A	141	ILE	0	0.054	0.023	22.730	0.004	0.004	0.000	0.000	0.000	0.000
96	A	142	GLU	-1	-0.821	-0.910	26.144	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	143	LYS	1	0.878	0.924	29.774	0.077	0.077	0.000	0.000	0.000	0.000
98	A	144	ARG	1	0.893	0.957	32.412	0.079	0.079	0.000	0.000	0.000	0.000
99	A	145	GLN	0	-0.049	-0.029	28.586	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	146	GLN	0	-0.006	0.004	29.765	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	147	ILE	0	0.001	-0.007	23.656	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	148	LEU	0	-0.002	-0.001	24.195	0.007	0.007	0.000	0.000	0.000	0.000
103	A	149	THR	0	0.066	0.015	23.863	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	150	GLU	-1	-0.867	-0.922	21.262	-0.258	-0.258	0.000	0.000	0.000	0.000
105	A	151	PHE	0	-0.005	-0.002	16.858	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	152	GLN	0	-0.023	-0.029	19.054	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.945	-0.961	20.238	-0.227	-0.227	0.000	0.000	0.000	0.000
108	A	154	LYS	1	0.947	0.971	16.176	0.315	0.315	0.000	0.000	0.000	0.000
109	A	155	ALA	0	0.003	0.012	15.487	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	156	LYS	1	0.856	0.930	15.600	0.211	0.211	0.000	0.000	0.000	0.000
111	A	157	THR	0	-0.050	-0.034	15.286	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	158	LEU	0	-0.048	-0.025	11.240	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	159	TYR	0	-0.011	-0.054	7.971	-0.132	-0.132	0.000	0.000	0.000	0.000
114	A	160	GLN	0	-0.052	-0.011	12.617	0.001	0.001	0.000	0.000	0.000	0.000
115	A	161	ALA	0	-0.032	-0.005	15.200	0.034	0.034	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.879	-0.950	17.029	-0.189	-0.189	0.000	0.000	0.000	0.000
117	A	163	ALA	0	-0.013	0.001	20.339	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	164	PHE	0	0.005	-0.005	22.185	0.011	0.011	0.000	0.000	0.000	0.000
119	A	165	THR	0	0.048	0.031	25.639	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	166	ALA	0	-0.015	-0.020	28.449	0.004	0.004	0.000	0.000	0.000	0.000
121	A	167	ASP	-1	-0.822	-0.911	30.085	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	168	PHE	0	0.057	0.012	26.470	0.005	0.005	0.000	0.000	0.000	0.000
123	A	169	GLN	0	0.027	0.018	32.588	0.007	0.007	0.000	0.000	0.000	0.000
124	A	170	GLN	0	-0.077	-0.037	35.706	0.009	0.009	0.000	0.000	0.000	0.000
125	A	171	PRO	0	0.083	0.039	33.961	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	172	ARG	1	0.968	0.986	33.722	0.055	0.055	0.000	0.000	0.000	0.000
127	A	173	GLN	0	0.029	0.014	34.769	0.002	0.002	0.000	0.000	0.000	0.000
128	A	174	ALA	0	0.022	0.014	30.514	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	175	LYS	1	0.878	0.946	30.113	0.056	0.056	0.000	0.000	0.000	0.000
130	A	176	LYS	1	0.807	0.908	30.178	0.075	0.075	0.000	0.000	0.000	0.000
131	A	177	LEU	0	0.035	0.016	28.694	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	178	ILE	0	0.015	0.018	24.519	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	179	ASN	0	0.003	-0.005	26.121	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.851	-0.923	27.936	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	181	TYR	0	-0.017	0.001	21.085	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	182	VAL	0	0.046	0.014	21.919	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	183	ARG	1	0.952	1.001	24.192	0.075	0.075	0.000	0.000	0.000	0.000
138	A	184	LYS	1	0.930	0.969	26.288	0.140	0.140	0.000	0.000	0.000	0.000
139	A	185	GLN	0	-0.018	-0.005	20.268	0.018	0.018	0.000	0.000	0.000	0.000
140	A	186	THR	0	-0.024	-0.010	20.783	0.000	0.000	0.000	0.000	0.000	0.000
141	A	187	GLN	0	-0.019	-0.012	22.846	0.010	0.010	0.000	0.000	0.000	0.000
142	A	188	GLY	0	-0.040	-0.016	26.147	0.009	0.009	0.000	0.000	0.000	0.000
143	A	189	MET	0	-0.044	-0.025	22.619	0.012	0.012	0.000	0.000	0.000	0.000
144	A	190	ILE	0	0.000	0.000	20.814	0.007	0.007	0.000	0.000	0.000	0.000
145	A	191	LYS	1	0.911	0.947	25.161	0.057	0.057	0.000	0.000	0.000	0.000
146	A	192	GLU	-1	-0.999	-1.016	28.003	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	193	LEU	0	0.013	0.023	21.099	0.004	0.004	0.000	0.000	0.000	0.000
148	A	194	VAL	0	0.033	0.029	24.646	0.000	0.000	0.000	0.000	0.000	0.000
149	A	195	SER	0	0.045	0.003	27.121	0.006	0.006	0.000	0.000	0.000	0.000
150	A	196	ASP	-1	-0.931	-0.978	30.287	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	197	LEU	0	0.010	0.016	26.933	0.001	0.001	0.000	0.000	0.000	0.000
152	A	198	ASP	-1	-0.793	-0.882	30.432	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	199	LYS	1	0.901	0.932	31.847	0.051	0.051	0.000	0.000	0.000	0.000
154	A	200	ARG	1	0.819	0.894	32.731	0.053	0.053	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.042	-0.012	26.885	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	202	LEU	0	-0.013	0.003	27.063	0.001	0.001	0.000	0.000	0.000	0.000
157	A	203	MET	0	0.021	0.007	20.052	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.023	0.005	22.247	0.005	0.005	0.000	0.000	0.000	0.000
159	A	205	LEU	0	0.006	0.011	14.673	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.026	-0.009	18.985	0.017	0.017	0.000	0.000	0.000	0.000
161	A	207	ASN	0	0.068	0.040	12.891	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	208	TYR	0	0.027	0.018	16.328	0.032	0.032	0.000	0.000	0.000	0.000
163	A	209	ILE	0	-0.001	0.003	12.337	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	210	TYR	0	0.001	-0.001	16.208	0.025	0.025	0.000	0.000	0.000	0.000
165	A	211	PHE	0	0.006	-0.010	16.368	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.898	0.967	18.317	0.072	0.072	0.000	0.000	0.000	0.000
167	A	213	ALA	0	0.040	0.026	18.935	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.955	0.986	21.025	0.025	0.025	0.000	0.000	0.000	0.000
169	A	215	TRP	0	-0.010	-0.003	21.347	0.007	0.007	0.000	0.000	0.000	0.000
170	A	216	LYS	1	0.909	0.942	23.134	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	217	VAL	0	-0.014	-0.012	24.906	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	218	PRO	0	0.006	0.008	28.067	0.003	0.003	0.000	0.000	0.000	0.000
173	A	219	PHE	0	0.009	0.007	27.538	0.004	0.004	0.000	0.000	0.000	0.000
174	A	220	ASP	-1	-0.793	-0.904	31.861	0.013	0.013	0.000	0.000	0.000	0.000
175	A	221	PRO	0	-0.019	-0.021	34.591	0.002	0.002	0.000	0.000	0.000	0.000
176	A	222	LEU	0	-0.091	-0.053	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	223	ASP	-1	-0.800	-0.894	36.775	0.030	0.030	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.122	-0.075	34.821	0.004	0.004	0.000	0.000	0.000	0.000
179	A	225	PHE	0	-0.004	0.008	36.952	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	226	LYS	1	0.891	0.947	37.692	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	227	SER	0	0.068	0.030	36.845	0.001	0.001	0.000	0.000	0.000	0.000
182	A	228	GLU	-1	-0.952	-0.976	37.655	0.034	0.034	0.000	0.000	0.000	0.000
183	A	229	PHE	0	-0.013	-0.013	29.382	0.002	0.002	0.000	0.000	0.000	0.000
184	A	230	TYR	0	0.012	-0.005	34.906	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	231	CYS	0	-0.091	-0.048	32.178	0.002	0.002	0.000	0.000	0.000	0.000
186	A	232	GLY	0	0.049	0.032	34.293	0.000	0.000	0.000	0.000	0.000	0.000
187	A	233	LYS	1	0.911	0.959	33.392	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	234	ARG	1	1.006	0.997	38.508	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	235	ARG	1	0.896	0.941	41.571	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	236	PRO	0	0.098	0.048	40.527	0.001	0.001	0.000	0.000	0.000	0.000
191	A	237	VAL	0	-0.031	-0.001	35.271	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	238	ILE	0	0.014	0.026	37.865	0.002	0.002	0.000	0.000	0.000	0.000
193	A	239	VAL	0	-0.006	-0.018	33.344	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	240	PRO	0	-0.030	-0.013	33.429	0.002	0.002	0.000	0.000	0.000	0.000
195	A	241	MET	0	-0.026	0.000	33.107	0.002	0.002	0.000	0.000	0.000	0.000
196	A	242	MET	0	0.004	0.031	28.004	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	243	SER	0	-0.018	-0.017	33.216	0.006	0.006	0.000	0.000	0.000	0.000
198	A	244	MET	0	0.000	0.007	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	245	GLU	-1	-0.873	-0.946	34.484	0.047	0.047	0.000	0.000	0.000	0.000
200	A	246	ASP	-1	-0.940	-0.971	35.000	0.056	0.056	0.000	0.000	0.000	0.000
201	A	247	LEU	0	-0.008	0.006	27.545	0.000	0.000	0.000	0.000	0.000	0.000
202	A	248	THR	0	-0.048	-0.025	28.677	0.007	0.007	0.000	0.000	0.000	0.000
203	A	249	THR	0	-0.046	-0.053	24.337	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	250	PRO	0	-0.074	-0.029	21.567	0.000	0.000	0.000	0.000	0.000	0.000
205	A	251	TYR	0	0.026	0.004	24.165	0.000	0.000	0.000	0.000	0.000	0.000
206	A	252	PHE	0	0.011	-0.010	22.422	0.010	0.010	0.000	0.000	0.000	0.000
207	A	253	ARG	1	0.749	0.818	24.932	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	254	ASP	-1	-0.748	-0.866	22.873	0.279	0.279	0.000	0.000	0.000	0.000
209	A	255	GLU	-1	-0.825	-0.927	25.860	0.134	0.134	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.950	-0.960	24.280	0.258	0.258	0.000	0.000	0.000	0.000
211	A	257	LEU	0	-0.069	-0.044	21.262	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	258	SER	0	-0.041	-0.001	25.829	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	259	CYS	0	-0.010	0.007	23.515	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	260	THR	0	0.011	0.012	26.664	0.010	0.010	0.000	0.000	0.000	0.000
215	A	261	VAL	0	0.002	0.008	20.320	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	262	VAL	0	0.016	0.004	23.107	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	263	GLU	-1	-0.863	-0.941	17.570	0.245	0.245	0.000	0.000	0.000	0.000
218	A	264	LEU	0	0.006	0.029	21.081	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	265	LYS	1	0.953	0.970	19.390	-0.146	-0.146	0.000	0.000	0.000	0.000
220	A	266	TYR	0	0.052	0.027	17.692	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	267	THR	0	-0.041	-0.036	20.141	0.008	0.008	0.000	0.000	0.000	0.000
222	A	268	GLY	0	0.024	0.027	18.100	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	269	ASN	0	-0.025	-0.013	13.114	0.036	0.036	0.000	0.000	0.000	0.000
224	A	270	ALA	0	0.021	0.000	13.202	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	271	SER	0	-0.095	-0.044	14.772	0.009	0.009	0.000	0.000	0.000	0.000
226	A	272	ALA	0	0.044	0.035	15.828	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	273	LEU	0	-0.006	0.000	16.057	0.008	0.008	0.000	0.000	0.000	0.000
228	A	274	PHE	0	0.007	0.002	18.501	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	275	ILE	0	0.031	0.004	18.215	0.009	0.009	0.000	0.000	0.000	0.000
230	A	276	LEU	0	-0.011	-0.015	22.548	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	277	PRO	0	-0.014	-0.012	25.069	0.004	0.004	0.000	0.000	0.000	0.000
232	A	278	ASP	-1	-0.771	-0.832	27.497	0.117	0.117	0.000	0.000	0.000	0.000
233	A	279	GLN	0	0.000	-0.013	31.107	0.000	0.000	0.000	0.000	0.000	0.000
234	A	280	GLY	0	-0.016	-0.012	32.942	0.001	0.001	0.000	0.000	0.000	0.000
235	A	281	ARG	1	0.915	0.945	29.145	-0.122	-0.122	0.000	0.000	0.000	0.000
236	A	282	MET	0	0.016	0.027	24.810	0.017	0.017	0.000	0.000	0.000	0.000
237	A	283	GLN	0	0.047	0.020	25.627	0.012	0.012	0.000	0.000	0.000	0.000
238	A	284	GLN	0	0.048	0.032	25.462	0.000	0.000	0.000	0.000	0.000	0.000
239	A	285	VAL	0	0.031	0.028	22.153	0.019	0.019	0.000	0.000	0.000	0.000
240	A	286	GLU	-1	-0.769	-0.864	21.366	0.145	0.145	0.000	0.000	0.000	0.000
241	A	287	ALA	0	-0.028	-0.015	20.630	0.017	0.017	0.000	0.000	0.000	0.000
242	A	288	SER	0	-0.054	-0.035	20.741	0.025	0.025	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.034	0.010	16.566	0.047	0.047	0.000	0.000	0.000	0.000
244	A	290	GLN	0	0.069	0.016	14.213	0.024	0.024	0.000	0.000	0.000	0.000
245	A	291	PRO	0	0.062	0.019	9.388	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	292	GLU	-1	-0.901	-0.939	11.551	0.822	0.822	0.000	0.000	0.000	0.000
247	A	293	THR	0	-0.023	-0.026	13.968	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	294	LEU	0	-0.015	0.004	11.138	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	295	ARG	1	0.846	0.880	9.328	-1.245	-1.245	0.000	0.000	0.000	0.000
250	A	296	LYS	1	0.909	0.963	13.584	-0.413	-0.413	0.000	0.000	0.000	0.000
251	A	297	TRP	0	-0.064	-0.055	17.333	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	298	LYS	1	0.909	0.954	12.252	-0.557	-0.557	0.000	0.000	0.000	0.000
253	A	299	ASN	0	-0.011	0.006	14.953	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	300	SER	0	-0.059	-0.030	17.557	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	301	LEU	0	-0.053	-0.007	18.374	-0.043	-0.043	0.000	0.000	0.000	0.000
256	A	302	LYS	1	0.907	0.945	21.607	-0.225	-0.225	0.000	0.000	0.000	0.000
257	A	303	PRO	0	-0.031	-0.008	24.294	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	304	ARG	1	0.934	0.979	26.768	-0.132	-0.132	0.000	0.000	0.000	0.000
259	A	305	MET	0	0.016	0.024	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	306	ILE	0	-0.050	-0.043	28.287	0.004	0.004	0.000	0.000	0.000	0.000
261	A	307	ASP	-1	-0.756	-0.870	32.740	0.069	0.069	0.000	0.000	0.000	0.000
262	A	308	GLU	-1	-0.806	-0.861	35.252	0.045	0.045	0.000	0.000	0.000	0.000
263	A	309	LEU	0	-0.053	-0.022	28.114	0.008	0.008	0.000	0.000	0.000	0.000
264	A	310	HIS	0	-0.054	-0.063	32.127	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	311	LEU	0	-0.001	-0.010	25.508	0.008	0.008	0.000	0.000	0.000	0.000
266	A	312	PRO	0	0.000	-0.004	28.450	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	313	LYS	1	0.891	0.963	28.455	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	314	PHE	0	-0.044	-0.044	23.366	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	315	SER	0	-0.025	-0.040	26.009	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	316	ILE	0	-0.021	-0.004	23.948	0.001	0.001	0.000	0.000	0.000	0.000
271	A	317	SER	0	-0.016	-0.011	23.153	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	318	THR	0	-0.050	-0.034	20.439	0.005	0.005	0.000	0.000	0.000	0.000
273	A	319	ASP	-1	-0.859	-0.928	22.088	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	320	TYR	0	0.012	-0.008	18.995	0.016	0.016	0.000	0.000	0.000	0.000
275	A	321	SER	0	-0.029	-0.045	21.013	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	322	LEU	0	-0.014	-0.027	15.702	0.013	0.013	0.000	0.000	0.000	0.000
277	A	323	GLU	-1	-0.739	-0.848	19.156	-0.095	-0.095	0.000	0.000	0.000	0.000
278	A	324	ASP	-1	-0.912	-0.945	20.875	-0.034	-0.034	0.000	0.000	0.000	0.000
279	A	325	VAL	0	-0.020	-0.026	17.845	0.011	0.011	0.000	0.000	0.000	0.000
280	A	326	LEU	0	0.033	0.013	14.306	0.012	0.012	0.000	0.000	0.000	0.000
281	A	327	SER	0	0.006	0.003	17.248	0.002	0.002	0.000	0.000	0.000	0.000
282	A	328	LYS	1	0.821	0.918	19.933	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	329	LEU	0	-0.041	-0.010	13.382	0.025	0.025	0.000	0.000	0.000	0.000
284	A	330	GLY	0	-0.050	-0.023	15.413	0.004	0.004	0.000	0.000	0.000	0.000
285	A	331	ILE	0	0.019	0.031	12.551	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	332	ARG	1	0.936	0.941	16.849	0.028	0.028	0.000	0.000	0.000	0.000
287	A	333	GLU	-1	-0.815	-0.886	20.284	-0.119	-0.119	0.000	0.000	0.000	0.000
288	A	334	VAL	0	0.037	0.023	17.327	0.004	0.004	0.000	0.000	0.000	0.000
289	A	335	PHE	0	-0.007	-0.006	18.255	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	336	SER	0	-0.060	-0.032	22.787	0.015	0.015	0.000	0.000	0.000	0.000
291	A	337	THR	0	-0.067	-0.066	25.720	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	338	GLN	0	-0.006	-0.013	25.951	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	339	ALA	0	-0.027	0.028	22.755	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	340	ASP	-1	-0.818	-0.871	22.030	-0.154	-0.154	0.000	0.000	0.000	0.000
295	A	341	LEU	0	0.035	-0.001	19.164	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	342	SER	0	-0.031	-0.064	21.962	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	343	ALA	0	-0.071	-0.022	20.055	0.007	0.007	0.000	0.000	0.000	0.000
298	A	344	ILE	0	-0.018	0.005	19.061	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	345	THR	0	0.000	-0.010	22.397	0.002	0.002	0.000	0.000	0.000	0.000
300	A	346	GLY	0	-0.022	0.007	25.704	0.009	0.009	0.000	0.000	0.000	0.000
301	A	347	THR	0	-0.024	-0.001	27.465	0.007	0.007	0.000	0.000	0.000	0.000
302	A	348	LYS	1	0.921	0.945	26.217	0.111	0.111	0.000	0.000	0.000	0.000
303	A	349	ASP	-1	-0.917	-0.954	28.135	-0.092	-0.092	0.000	0.000	0.000	0.000
304	A	350	LEU	0	-0.063	-0.021	23.235	0.005	0.005	0.000	0.000	0.000	0.000
305	A	351	ARG	1	0.959	0.978	23.239	0.098	0.098	0.000	0.000	0.000	0.000
306	A	352	VAL	0	-0.008	-0.002	18.659	0.001	0.001	0.000	0.000	0.000	0.000
307	A	353	SER	0	-0.065	-0.035	22.064	0.014	0.014	0.000	0.000	0.000	0.000
308	A	354	GLN	0	0.042	0.021	22.878	0.013	0.013	0.000	0.000	0.000	0.000
309	A	355	VAL	0	0.001	0.013	16.212	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	356	VAL	0	-0.015	-0.009	19.476	0.018	0.018	0.000	0.000	0.000	0.000
311	A	357	HIS	0	-0.016	-0.021	14.655	0.002	0.002	0.000	0.000	0.000	0.000
312	A	358	LYS	1	0.858	0.933	18.346	0.096	0.096	0.000	0.000	0.000	0.000
313	A	359	ALA	0	0.006	0.015	17.183	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	360	VAL	0	-0.023	-0.028	18.898	0.018	0.018	0.000	0.000	0.000	0.000
315	A	361	LEU	0	-0.004	0.002	18.745	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	362	ASP	-1	-0.851	-0.896	21.157	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	363	VAL	0	-0.020	-0.018	23.010	0.003	0.003	0.000	0.000	0.000	0.000
318	A	364	ALA	0	0.014	-0.003	25.282	0.000	0.000	0.000	0.000	0.000	0.000
319	A	365	GLU	-1	-0.712	-0.867	27.656	0.014	0.014	0.000	0.000	0.000	0.000
320	A	366	THR	0	0.015	0.012	27.868	0.006	0.006	0.000	0.000	0.000	0.000
321	A	367	GLY	0	0.039	0.011	24.366	0.000	0.000	0.000	0.000	0.000	0.000
322	A	368	THR	0	-0.002	0.023	20.957	0.002	0.002	0.000	0.000	0.000	0.000
323	A	369	GLU	-1	-0.975	-0.985	24.168	-0.041	-0.041	0.000	0.000	0.000	0.000
324	A	370	ALA	0	-0.022	-0.030	27.530	0.007	0.007	0.000	0.000	0.000	0.000
325	A	371	ALA	0	-0.022	0.014	30.962	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	372	ALA	0	-0.017	-0.017	33.468	0.001	0.001	0.000	0.000	0.000	0.000
327	A	373	ALA	0	0.043	0.018	37.079	0.002	0.002	0.000	0.000	0.000	0.000
328	A	374	THR	0	-0.037	-0.019	39.791	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	375	GLY	0	0.000	0.006	43.424	0.001	0.001	0.000	0.000	0.000	0.000
330	A	376	VAL	0	-0.006	-0.017	45.326	0.000	0.000	0.000	0.000	0.000	0.000
331	A	377	LYS	1	0.873	0.956	39.168	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	378	PHE	0	-0.031	-0.018	45.005	0.001	0.001	0.000	0.000	0.000	0.000
333	A	379	DVA	0	0.054	0.027	41.936	0.000	0.000	0.000	0.000	0.000	0.000
334	A	380	PRO	0	-0.065	-0.015	44.663	0.000	0.000	0.000	0.000	0.000	0.000
335	A	381	MET	0	0.025	0.012	44.774	0.002	0.002	0.000	0.000	0.000	0.000
336	A	382	SER	0	0.041	0.019	42.564	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	383	ALA	0	0.005	-0.014	45.470	0.000	0.000	0.000	0.000	0.000	0.000
338	A	384	LYS	1	0.869	0.939	38.895	-0.068	-0.068	0.000	0.000	0.000	0.000
339	A	385	LEU	0	0.021	0.019	44.497	0.001	0.001	0.000	0.000	0.000	0.000
340	A	386	TYR	0	-0.035	-0.022	41.247	0.000	0.000	0.000	0.000	0.000	0.000
341	A	387	PRO	0	-0.028	-0.006	39.318	0.005	0.005	0.000	0.000	0.000	0.000
342	A	388	LEU	0	-0.055	-0.026	31.704	0.003	0.003	0.000	0.000	0.000	0.000
343	A	389	THR	0	-0.008	-0.001	34.895	0.000	0.000	0.000	0.000	0.000	0.000
344	A	390	VAL	0	-0.031	-0.019	28.527	0.008	0.008	0.000	0.000	0.000	0.000
345	A	391	TYR	0	0.045	0.011	31.807	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	392	PHE	0	0.001	-0.005	25.162	0.004	0.004	0.000	0.000	0.000	0.000
347	A	393	ASN	0	0.011	-0.008	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	394	ARG	1	0.948	0.972	30.702	-0.100	-0.100	0.000	0.000	0.000	0.000
349	A	395	PRO	0	-0.023	-0.008	27.882	0.004	0.004	0.000	0.000	0.000	0.000
350	A	396	PHE	0	0.001	0.004	23.727	0.007	0.007	0.000	0.000	0.000	0.000
351	A	397	LEU	0	-0.002	0.004	19.748	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	398	ILE	0	-0.020	-0.007	18.393	0.006	0.006	0.000	0.000	0.000	0.000
353	A	399	MET	0	-0.038	-0.008	12.595	0.003	0.003	0.000	0.000	0.000	0.000
354	A	400	ILE	0	-0.005	0.011	14.153	0.015	0.015	0.000	0.000	0.000	0.000
355	A	401	PHE	0	0.031	-0.007	9.982	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	402	ASP	-1	-0.696	-0.803	7.751	-0.122	-0.122	0.000	0.000	0.000	0.000
357	A	403	THR	0	-0.048	-0.034	9.233	0.063	0.063	0.000	0.000	0.000	0.000
358	A	404	GLU	-1	-0.969	-0.968	8.491	-0.108	-0.108	0.000	0.000	0.000	0.000
359	A	405	THR	0	-0.034	-0.058	4.207	-0.140	0.006	-0.001	-0.012	-0.133	0.000
360	A	406	GLU	-1	-0.832	-0.897	6.225	1.338	1.338	0.000	0.000	0.000	0.000
361	A	407	ILE	0	0.006	0.033	2.424	-0.642	-0.174	1.339	-0.302	-1.504	0.000
362	A	408	ALA	0	-0.005	-0.009	6.261	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	409	PRO	0	0.007	0.002	9.351	-0.089	-0.089	0.000	0.000	0.000	0.000
364	A	410	PHE	0	0.008	0.022	10.948	-0.033	-0.033	0.000	0.000	0.000	0.000
365	A	411	ILE	0	0.019	0.013	11.423	0.056	0.056	0.000	0.000	0.000	0.000
366	A	412	ALA	0	0.002	-0.011	15.178	-0.032	-0.032	0.000	0.000	0.000	0.000
367	A	413	LYS	1	0.865	0.925	18.989	-0.062	-0.062	0.000	0.000	0.000	0.000
368	A	414	ILE	0	-0.036	-0.010	22.142	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	415	ALA	0	0.069	0.018	25.206	0.007	0.007	0.000	0.000	0.000	0.000
370	A	416	ASN	0	0.013	-0.031	28.087	0.000	0.000	0.000	0.000	0.000	0.000
371	A	417	PRO	0	0.030	0.051	28.607	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	418	LYS	1	0.859	0.943	29.871	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:LEU)