FMO DATABASE

FMODB ID: 17RLZ

Calculation Name: 5K7V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K7V

Chain ID: A

ChEMBL ID:

UniProt ID:

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3582807.557666
FMO2-HF: Nuclear repulsion	3477501.367527
FMO2-HF: Total energy	-105306.190138
FMO2-MP2: Total energy	-105615.426778

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:1:ILE)

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

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.
-1.675	-1.234	8.253	-1.971	-6.723	-0.021

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.023

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	3	GLU	-1	-0.919	-0.963	2.016	-3.327	-3.801	7.124	-2.398	-4.252	-0.016
4	A	4	VAL	0	0.002	-0.002	2.172	0.294	0.753	1.128	0.538	-2.125	-0.005
5	A	5	VAL	0	0.012	-0.001	3.969	0.532	0.988	0.001	-0.111	-0.346	0.000
6	A	6	ALA	0	-0.036	-0.025	5.570	0.473	0.473	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.863	-0.919	6.474	-0.568	-0.568	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.094	-0.047	8.146	0.208	0.208	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.028	-0.019	9.898	0.162	0.162	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.866	-0.932	10.990	-0.418	-0.418	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.028	-0.005	11.379	0.092	0.092	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.052	-0.027	14.237	0.067	0.067	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.008	0.003	15.626	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.940	-0.985	15.771	-0.282	-0.282	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.003	0.006	18.516	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.038	0.034	20.099	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.960	0.975	19.831	0.205	0.205	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.955	0.972	22.706	0.158	0.158	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.017	-0.022	24.109	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.003	-0.005	24.782	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.937	-0.973	27.361	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.952	-0.963	28.886	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.005	0.002	29.453	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.021	0.003	31.751	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.934	0.964	32.239	0.090	0.090	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.043	-0.018	34.696	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.035	-0.026	36.307	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.883	-0.927	37.922	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.080	-0.034	39.998	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.843	0.926	40.076	0.046	0.046	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.026	0.017	43.108	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.024	-0.024	45.395	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.679	-0.872	44.608	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.918	0.965	42.126	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.039	0.011	41.224	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.043	0.032	39.564	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.019	-0.016	38.647	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.944	-0.968	37.600	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.052	0.041	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.011	0.007	33.634	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.974	-0.996	33.189	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-1.001	-1.014	31.297	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.001	0.004	28.917	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.006	0.001	28.352	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.948	0.975	28.511	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.001	0.010	25.014	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.014	0.014	23.955	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.024	-0.027	23.553	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.005	0.000	22.802	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.006	-0.001	19.674	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.008	-0.003	18.864	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.010	-0.003	19.464	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.028	-0.011	16.329	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.022	0.006	14.210	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.900	-0.952	14.558	0.087	0.087	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.045	-0.035	15.532	0.044	0.044	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	0.004	10.026	0.068	0.068	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.002	-0.005	10.760	0.083	0.083	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.929	0.964	12.152	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.097	-0.035	8.523	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.025	0.000	7.583	0.342	0.342	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.052	0.025	7.785	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.000	0.005	7.968	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.611	-0.714	9.620	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.939	-0.954	9.720	-0.398	-0.398	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.027	-0.005	4.854	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.008	0.011	9.422	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.016	-0.009	12.549	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.925	0.973	9.206	0.530	0.530	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.048	0.036	12.180	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.004	-0.004	13.658	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.057	-0.027	15.934	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.019	0.006	15.036	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.003	-0.011	17.053	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.006	0.001	19.265	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.896	-0.962	20.630	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.075	-0.012	18.866	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.021	0.019	22.703	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.859	0.923	24.812	0.090	0.090	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.845	0.940	24.550	0.113	0.113	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.015	0.003	26.795	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.011	-0.007	28.515	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.833	-0.898	30.589	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.013	-0.007	30.674	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.002	-0.013	31.441	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.000	-0.007	34.418	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.934	0.955	35.482	0.060	0.060	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.016	0.007	34.858	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.049	-0.027	38.378	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.914	-0.950	40.243	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.065	-0.026	42.253	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.079	-0.039	40.796	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.005	0.001	45.252	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.054	-0.008	47.622	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.702	-0.879	46.731	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.066	-0.034	45.626	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.052	-0.038	42.673	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.073	0.054	41.871	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.024	-0.008	41.750	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.908	0.956	39.704	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.056	0.046	37.486	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.016	0.009	36.711	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.042	-0.027	37.071	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.006	-0.006	33.603	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.009	0.008	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.017	0.006	32.172	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.030	0.005	32.044	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.017	0.021	27.287	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.020	0.015	27.629	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.025	-0.017	28.384	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.031	24.831	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.020	0.005	23.781	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.028	-0.011	23.726	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.032	-0.021	25.127	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.051	0.043	20.915	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.017	-0.017	20.452	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.016	-0.013	21.242	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.000	0.002	21.332	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.019	-0.005	15.576	0.026	0.026	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.016	-0.026	17.870	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.098	-0.054	20.115	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.040	-0.015	16.024	0.036	0.036	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.037	-0.007	15.660	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.043	-0.069	17.432	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.084	-0.098	17.237	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.662	-0.807	20.009	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.876	-0.932	20.658	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.021	-0.011	15.219	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.020	0.035	19.756	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.004	0.005	22.320	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.855	0.933	19.565	0.079	0.079	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.039	0.031	20.614	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.004	-0.007	22.306	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.027	-0.020	25.223	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.006	0.000	22.786	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	0.008	24.882	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.002	-0.005	26.963	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.896	-0.941	26.912	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.026	-0.017	24.399	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.008	0.008	28.882	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.852	0.918	32.007	0.025	0.025	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.858	0.933	30.550	0.052	0.052	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.024	0.003	31.977	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.022	-0.018	33.734	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.870	-0.933	36.590	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.031	-0.016	35.513	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.008	-0.008	36.514	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.019	-0.011	39.550	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.867	0.928	39.275	0.034	0.034	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.012	0.002	38.788	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.011	-0.012	42.988	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.902	-0.943	45.311	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.067	-0.026	45.367	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.031	-0.015	45.023	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.000	-0.002	49.688	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.069	-0.017	51.634	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.665	-0.853	51.292	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.929	0.962	50.294	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.038	-0.027	47.478	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.068	0.048	46.580	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.044	-0.030	46.976	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.007	0.009	44.698	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.001	0.005	42.561	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.014	-0.009	42.211	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.970	-0.989	43.023	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.004	-0.001	38.470	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.023	0.007	38.119	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.022	0.014	38.642	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.022	-0.006	36.517	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.000	0.023	32.985	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.026	0.009	34.264	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.080	-0.053	35.914	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.002	-0.009	32.053	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.052	0.045	30.857	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.016	-0.003	31.394	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.070	-0.041	33.056	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.013	0.007	27.789	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.007	-0.009	28.263	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.025	-0.014	29.735	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.004	-0.005	27.729	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.006	0.028	23.321	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.002	0.000	26.646	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.126	-0.081	29.027	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.008	0.001	25.071	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.039	-0.017	25.416	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.057	-0.058	27.257	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.108	-0.076	27.421	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.808	-0.937	29.885	0.012	0.012	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.853	-0.902	30.916	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.011	-0.024	25.008	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.052	0.043	29.915	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.025	0.015	32.206	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.929	0.968	29.915	0.019	0.019	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.049	0.042	30.737	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.019	0.010	32.274	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.030	-0.023	34.971	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.001	-0.008	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.001	-0.007	33.834	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.029	0.011	35.726	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.944	-0.969	35.841	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.016	-0.001	32.537	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.016	0.013	37.015	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.927	0.961	40.324	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.903	0.954	37.997	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.071	0.039	39.385	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.015	-0.008	41.140	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.927	-0.968	44.119	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.030	0.016	42.364	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.017	-0.001	43.068	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.010	0.002	46.150	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.932	0.969	45.864	0.018	0.018	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.006	0.000	44.867	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.021	-0.015	49.016	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.957	-0.987	51.469	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.050	-0.005	51.047	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.044	-0.020	50.262	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.018	0.003	55.220	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.081	-0.043	57.024	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.045	0.008	57.299	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.013	0.007	55.532	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.024	-0.027	52.714	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.106	0.068	52.528	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.899	-0.943	53.551	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.913	0.962	50.235	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.022	0.019	48.937	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.024	0.010	49.093	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.909	-0.946	49.151	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.047	-0.035	45.366	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.045	0.019	45.389	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.837	-0.930	45.837	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.782	0.904	44.546	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.023	0.022	40.526	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.050	0.028	41.920	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.900	0.937	43.644	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.861	0.936	39.440	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.080	0.039	39.050	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.006	0.010	39.929	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.899	0.955	40.510	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.014	0.018	35.909	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.036	0.014	36.988	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.917	-0.969	38.823	0.019	0.019	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.084	-0.055	37.146	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.025	0.027	32.541	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.039	0.019	36.072	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.830	0.906	39.141	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.049	-0.021	35.165	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.013	0.030	34.894	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.033	-0.031	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.011	0.007	38.644	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.884	-0.967	41.047	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.960	-0.962	41.791	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.040	-0.062	35.439	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.874	0.944	40.391	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.909	-0.945	42.161	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.964	0.982	40.832	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.015	0.016	40.397	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.916	0.949	41.891	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.052	0.032	44.883	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.025	-0.010	41.322	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.054	-0.030	43.302	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.893	-0.950	44.976	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.934	-0.972	44.641	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.056	-0.021	41.340	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.923	0.961	45.652	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.857	-0.924	48.940	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.903	0.968	44.395	0.010	0.010	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.014	-0.015	47.456	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.844	0.907	49.229	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.916	-0.945	52.369	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.004	-0.005	50.044	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.024	-0.003	50.726	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.927	0.965	53.680	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.886	0.947	54.061	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.018	0.000	51.541	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.881	-0.926	56.200	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.938	-0.963	59.047	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.071	-0.022	57.941	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.762	0.866	58.026	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.034	-0.014	61.600	0.000	0.000	0.000	0.000	0.000	0.000

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