FMO DATABASE

FMODB ID: RY998

Calculation Name: 4KJS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KJS

Chain ID: A

ChEMBL ID:

UniProt ID: O34840

Base Structure: X-ray

Registration Date: 2023-09-26

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4584503.329177
FMO2-HF: Nuclear repulsion	4464805.706188
FMO2-HF: Total energy	-119697.622989
FMO2-MP2: Total energy	-120046.395467

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:4:ILE)

Summations of interaction energy for fragment #1(A:4: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.
-9.443	-4.447	1.138	-2.051	-4.083	0.002

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.002

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	6	PHE	0	0.067	0.029	3.700	-3.498	-1.002	0.006	-1.112	-1.390	0.003
4	A	7	ILE	0	0.012	0.008	2.449	-3.028	-1.532	0.767	-0.699	-1.564	0.000
5	A	8	LEU	0	0.029	0.013	2.749	-1.402	-0.398	0.365	-0.240	-1.129	-0.001
6	A	9	VAL	0	0.009	0.017	5.924	0.019	0.019	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.045	-0.029	7.942	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.002	0.000	8.359	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.036	0.019	9.648	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.043	0.011	11.299	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.009	0.003	12.912	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.011	0.007	11.855	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	16	SER	0	0.036	0.011	15.222	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.039	-0.012	16.936	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.008	-0.013	17.940	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.022	0.012	19.447	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.026	0.002	20.807	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.044	-0.015	22.779	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.046	-0.014	23.921	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.049	-0.014	25.046	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.038	0.001	21.740	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	PRO	0	-0.005	-0.003	21.498	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.058	-0.010	22.874	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.019	0.025	22.048	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.001	-0.021	17.081	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.030	0.027	17.488	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.077	0.048	17.766	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.004	-0.004	14.262	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.019	-0.005	13.195	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	33	TYR	0	0.027	0.018	13.061	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.008	-0.006	13.579	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.001	-0.006	7.559	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.027	-0.020	8.642	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.016	-0.003	10.241	0.036	0.036	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.036	0.045	7.033	0.018	0.018	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.036	-0.013	6.485	0.012	0.012	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.023	-0.026	7.698	0.196	0.196	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.067	0.043	11.289	0.077	0.077	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.000	0.009	7.667	0.082	0.082	0.000	0.000	0.000	0.000
40	A	43	TYR	0	-0.085	-0.063	7.011	0.268	0.268	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.006	0.019	11.104	0.034	0.034	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.085	0.055	13.121	0.004	0.004	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.890	0.943	5.565	-0.437	-0.437	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.051	-0.015	13.537	0.014	0.014	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.031	0.008	16.369	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.902	-0.934	14.776	0.022	0.022	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.042	-0.041	16.794	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.075	-0.027	18.692	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.027	-0.026	21.186	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.046	-0.013	18.838	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.025	-0.022	22.771	0.014	0.014	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.016	0.008	25.432	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.048	0.009	27.281	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.002	-0.007	28.242	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.952	0.986	29.321	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.064	0.021	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.025	0.016	26.279	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.049	0.021	25.371	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.000	0.000	26.781	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.002	0.004	23.729	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.007	0.011	21.423	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.039	0.028	22.299	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.057	-0.034	24.567	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.020	-0.047	20.266	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.014	0.037	18.571	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.044	-0.037	18.605	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.067	0.046	19.383	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.017	0.016	15.603	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.844	-0.889	18.869	-0.128	-0.128	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.020	-0.013	20.966	0.004	0.004	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.051	-0.023	20.311	0.007	0.007	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.003	-0.016	17.484	0.002	0.002	0.000	0.000	0.000	0.000
73	A	76	SER	0	0.016	0.005	22.099	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	MET	0	-0.015	0.004	25.314	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.002	-0.017	24.031	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.018	0.017	25.655	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.007	-0.003	27.494	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.876	0.947	29.922	0.017	0.017	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.855	-0.933	28.722	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.011	0.011	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.008	0.005	27.699	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.005	-0.022	29.279	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.019	0.003	30.679	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.028	0.008	24.397	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.023	0.026	25.591	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.039	-0.008	26.648	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.025	0.014	25.568	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.008	-0.030	21.951	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.010	-0.001	22.902	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.007	-0.019	25.502	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.024	-0.004	22.083	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.063	-0.037	20.519	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.026	-0.012	21.347	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.007	0.009	21.958	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.036	0.018	18.418	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.047	-0.011	18.473	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.056	0.013	19.907	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.041	-0.015	20.807	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.026	-0.001	13.638	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.040	-0.021	14.553	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.051	0.053	15.896	0.007	0.007	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.065	0.026	18.511	0.006	0.006	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.026	-0.038	11.324	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.030	-0.036	14.753	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.008	0.004	16.383	0.007	0.007	0.000	0.000	0.000	0.000
106	A	109	PHE	0	-0.006	0.009	15.133	0.006	0.006	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.024	-0.011	11.474	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	GLY	0	-0.014	-0.002	14.895	0.011	0.011	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.007	0.009	16.800	0.030	0.030	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.023	-0.020	15.646	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.783	0.875	17.971	0.132	0.132	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.019	-0.025	22.060	0.010	0.010	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.020	0.050	24.622	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.894	0.916	26.152	0.073	0.073	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.041	-0.016	20.776	0.005	0.005	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.938	-0.959	23.664	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.049	0.023	25.745	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.005	-0.006	28.500	0.007	0.007	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.013	0.001	30.447	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.005	-0.001	32.810	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.808	-0.891	29.747	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.010	0.014	29.110	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.893	0.933	30.307	0.047	0.047	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.049	-0.025	33.508	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.012	-0.021	28.044	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.011	0.002	30.550	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.011	-0.009	32.168	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.009	0.006	32.316	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.048	0.039	27.435	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.002	0.011	31.616	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.010	-0.011	34.819	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.016	-0.013	31.579	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.005	-0.010	28.906	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.006	-0.015	32.924	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.036	-0.002	35.876	0.003	0.003	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.010	-0.002	35.431	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	PHE	0	0.042	0.016	29.383	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.002	0.004	35.100	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.037	-0.019	37.356	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	PRO	0	-0.039	-0.015	37.312	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.859	-0.931	36.868	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.009	0.000	39.005	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	PHE	0	-0.043	-0.033	41.984	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.044	-0.013	41.017	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.005	-0.007	42.269	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.015	-0.001	44.360	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	MET	0	-0.036	-0.006	45.720	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.014	0.015	46.742	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.027	-0.022	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.028	0.022	44.204	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.052	0.009	45.848	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.938	0.984	41.246	0.046	0.046	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.030	0.019	40.606	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.029	0.016	41.605	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.012	0.024	42.113	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.029	-0.003	37.852	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.038	0.026	38.966	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.016	-0.005	40.464	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.005	-0.016	37.190	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.014	-0.006	35.753	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.014	-0.004	36.673	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.002	-0.009	39.109	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.021	0.006	33.733	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.042	0.035	33.048	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.036	-0.013	35.035	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.021	-0.015	37.230	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	TYR	0	0.037	0.021	27.872	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.025	-0.026	33.484	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.005	0.006	34.699	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.013	-0.023	34.728	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.006	0.017	29.244	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.067	-0.024	33.388	0.006	0.006	0.000	0.000	0.000	0.000
173	A	176	PHE	0	-0.096	-0.034	36.235	0.003	0.003	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.979	0.989	34.297	0.001	0.001	0.000	0.000	0.000	0.000
175	A	202	SER	0	0.040	0.018	17.412	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	203	GLY	0	0.053	0.009	18.938	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.953	0.965	21.445	-0.189	-0.189	0.000	0.000	0.000	0.000
178	A	205	VAL	0	0.032	0.010	16.322	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	206	ALA	0	0.025	0.035	18.053	0.013	0.013	0.000	0.000	0.000	0.000
180	A	207	THR	0	0.069	0.020	19.131	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	208	ILE	0	-0.010	0.002	19.709	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	209	VAL	0	0.003	-0.010	14.036	0.002	0.002	0.000	0.000	0.000	0.000
183	A	210	LEU	0	0.022	0.028	17.043	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	211	PHE	0	-0.016	0.002	18.722	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	212	ALA	0	-0.006	0.001	17.648	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	213	ALA	0	0.010	-0.006	15.104	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	214	THR	0	0.012	-0.007	16.769	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	215	ILE	0	0.009	0.013	19.814	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	216	VAL	0	-0.006	0.002	15.472	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	217	VAL	0	0.044	0.012	15.278	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	218	ALA	0	-0.012	0.003	17.737	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	219	TYR	0	0.035	0.015	21.177	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	220	ILE	0	-0.059	-0.019	15.895	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	221	SER	0	-0.026	-0.044	19.097	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	222	GLU	-1	-0.987	-0.985	20.603	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	223	ASN	0	-0.013	-0.016	21.763	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.026	-0.012	17.491	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	225	VAL	0	-0.020	-0.012	21.330	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	226	HIS	0	-0.010	0.010	24.547	0.002	0.002	0.000	0.000	0.000	0.000
200	A	227	THR	0	-0.094	-0.049	21.462	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	228	PHE	0	0.006	-0.003	21.000	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	229	HIS	1	0.903	0.959	25.035	0.074	0.074	0.000	0.000	0.000	0.000
203	A	230	SER	0	0.035	0.011	25.976	0.002	0.002	0.000	0.000	0.000	0.000
204	A	231	VAL	0	0.000	0.003	21.239	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	232	ALA	0	0.016	0.012	24.222	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.904	-0.946	26.657	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	234	GLN	0	-0.079	-0.046	25.595	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	235	PHE	0	-0.062	-0.026	19.973	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	236	GLY	0	0.016	0.020	25.032	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	237	TRP	0	-0.059	-0.027	17.975	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	238	SER	0	0.084	0.042	25.495	0.008	0.008	0.000	0.000	0.000	0.000
212	A	239	GLU	-1	-0.866	-0.970	25.460	-0.104	-0.104	0.000	0.000	0.000	0.000
213	A	240	LEU	0	0.003	0.011	25.492	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	241	PHE	0	0.007	0.017	18.994	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	242	ILE	0	0.007	-0.006	20.674	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	243	GLY	0	0.030	0.014	20.616	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	244	VAL	0	-0.001	-0.003	21.811	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	245	ILE	0	-0.059	-0.012	17.328	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.046	-0.015	15.636	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	247	VAL	0	0.018	-0.006	16.172	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	248	ALA	0	0.057	0.047	17.646	0.001	0.001	0.000	0.000	0.000	0.000
222	A	249	ILE	0	-0.070	-0.040	12.415	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	250	VAL	0	-0.052	-0.033	12.447	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	251	GLY	0	0.020	0.007	13.381	0.009	0.009	0.000	0.000	0.000	0.000
225	A	252	ASN	0	0.078	0.034	15.439	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	253	ALA	0	-0.002	0.003	14.240	0.012	0.012	0.000	0.000	0.000	0.000
227	A	254	ALA	0	0.017	0.010	10.433	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	255	GLU	-1	-0.883	-0.951	11.106	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	256	HIS	1	0.825	0.913	13.588	0.161	0.161	0.000	0.000	0.000	0.000
230	A	257	ALA	0	0.026	0.015	9.608	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	258	SER	0	-0.056	-0.042	10.832	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	259	ALA	0	0.022	0.021	12.086	0.019	0.019	0.000	0.000	0.000	0.000
233	A	260	ILE	0	0.041	0.021	11.132	0.003	0.003	0.000	0.000	0.000	0.000
234	A	261	ILE	0	-0.055	-0.030	7.671	0.008	0.008	0.000	0.000	0.000	0.000
235	A	262	MET	0	-0.029	-0.018	11.627	0.034	0.034	0.000	0.000	0.000	0.000
236	A	263	ALA	0	0.086	0.048	15.166	0.018	0.018	0.000	0.000	0.000	0.000
237	A	264	PHE	0	-0.014	0.007	12.887	0.013	0.013	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.855	0.926	13.020	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	266	ASN	0	-0.029	-0.031	16.495	0.010	0.010	0.000	0.000	0.000	0.000
240	A	267	LYS	1	0.985	1.032	18.728	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	268	MET	0	0.026	0.013	19.125	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	269	ASP	-1	-0.823	-0.920	21.093	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	270	ILE	0	0.025	0.023	19.163	0.004	0.004	0.000	0.000	0.000	0.000
244	A	271	ALA	0	-0.053	-0.030	17.679	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	272	VAL	0	-0.003	-0.001	18.904	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	273	GLU	-1	-0.964	-0.977	22.148	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	274	ILE	0	-0.046	-0.029	16.893	0.002	0.002	0.000	0.000	0.000	0.000
248	A	275	ALA	0	-0.007	0.009	19.441	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	276	VAL	0	0.043	0.019	20.577	0.001	0.001	0.000	0.000	0.000	0.000
250	A	277	GLY	0	0.055	0.029	23.893	0.004	0.004	0.000	0.000	0.000	0.000
251	A	278	SER	0	-0.028	-0.027	20.501	0.011	0.011	0.000	0.000	0.000	0.000
252	A	279	THR	0	0.012	-0.012	22.515	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	280	LEU	0	-0.024	-0.014	24.490	0.005	0.005	0.000	0.000	0.000	0.000
254	A	281	GLN	0	0.004	0.014	22.845	0.002	0.002	0.000	0.000	0.000	0.000
255	A	282	ILE	0	-0.005	0.011	21.578	0.006	0.006	0.000	0.000	0.000	0.000
256	A	283	ALA	0	0.005	-0.004	26.051	0.003	0.003	0.000	0.000	0.000	0.000
257	A	284	MET	0	-0.044	-0.028	29.438	0.006	0.006	0.000	0.000	0.000	0.000
258	A	285	PHE	0	-0.032	-0.020	27.575	0.007	0.007	0.000	0.000	0.000	0.000
259	A	286	VAL	0	0.015	0.007	24.362	0.003	0.003	0.000	0.000	0.000	0.000
260	A	287	ALA	0	0.041	0.018	27.712	0.002	0.002	0.000	0.000	0.000	0.000
261	A	288	PRO	0	-0.045	-0.017	29.910	0.002	0.002	0.000	0.000	0.000	0.000
262	A	289	VAL	0	0.031	0.010	29.344	0.004	0.004	0.000	0.000	0.000	0.000
263	A	290	LEU	0	0.000	-0.019	26.632	0.004	0.004	0.000	0.000	0.000	0.000
264	A	291	VAL	0	-0.004	0.008	30.989	0.002	0.002	0.000	0.000	0.000	0.000
265	A	292	ILE	0	-0.005	0.004	34.415	0.002	0.002	0.000	0.000	0.000	0.000
266	A	293	CYS	0	-0.062	-0.020	31.869	0.002	0.002	0.000	0.000	0.000	0.000
267	A	294	SER	0	0.041	0.003	33.337	0.002	0.002	0.000	0.000	0.000	0.000
268	A	295	ILE	0	-0.078	-0.035	34.704	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	PHE	0	-0.087	-0.033	36.796	0.003	0.003	0.000	0.000	0.000	0.000
270	A	297	PHE	0	-0.094	-0.010	30.816	0.003	0.003	0.000	0.000	0.000	0.000
271	A	298	PRO	0	0.019	-0.004	34.960	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.003	-0.051	37.482	0.002	0.002	0.000	0.000	0.000	0.000
273	A	300	SER	0	0.036	0.034	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	301	MET	0	-0.010	0.021	31.039	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	302	PRO	0	-0.031	-0.023	35.895	0.002	0.002	0.000	0.000	0.000	0.000
276	A	303	LEU	0	0.016	-0.002	33.270	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	304	VAL	0	-0.049	-0.027	35.135	0.001	0.001	0.000	0.000	0.000	0.000
278	A	305	PHE	0	0.000	0.014	29.711	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	306	THR	0	0.007	-0.027	31.674	0.002	0.002	0.000	0.000	0.000	0.000
280	A	307	LEU	0	0.052	0.007	33.713	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	308	PRO	0	-0.008	-0.010	30.599	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	309	GLU	-1	-0.766	-0.866	28.355	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	310	LEU	0	0.019	0.025	29.815	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	311	VAL	0	0.009	-0.012	32.247	0.000	0.000	0.000	0.000	0.000	0.000
285	A	312	ALA	0	0.007	0.018	27.148	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	313	MET	0	0.010	0.013	27.644	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	314	VAL	0	0.000	0.003	28.975	0.001	0.001	0.000	0.000	0.000	0.000
288	A	315	SER	0	-0.026	-0.016	29.709	0.003	0.003	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.000	0.009	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	317	VAL	0	0.040	0.019	27.431	0.000	0.000	0.000	0.000	0.000	0.000
291	A	318	LEU	0	-0.041	-0.029	29.434	0.004	0.004	0.000	0.000	0.000	0.000
292	A	319	LEU	0	0.006	-0.014	26.813	0.002	0.002	0.000	0.000	0.000	0.000
293	A	320	MET	0	0.019	0.029	23.697	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	321	ILE	0	-0.019	-0.002	27.635	0.004	0.004	0.000	0.000	0.000	0.000
295	A	322	ALA	0	-0.086	-0.053	30.837	0.005	0.005	0.000	0.000	0.000	0.000
296	A	323	ILE	0	0.002	0.006	25.002	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	324	SER	0	-0.008	-0.013	27.706	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	ASN	0	-0.065	-0.034	28.700	0.010	0.010	0.000	0.000	0.000	0.000
299	A	326	ASP	-1	-0.848	-0.923	29.567	-0.090	-0.090	0.000	0.000	0.000	0.000
300	A	327	GLY	0	-0.015	-0.029	29.227	0.007	0.007	0.000	0.000	0.000	0.000
301	A	328	ASP	-1	-0.892	-0.924	25.193	-0.088	-0.088	0.000	0.000	0.000	0.000
302	A	329	SER	0	-0.089	-0.061	21.634	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	330	ASN	0	0.065	0.025	23.599	0.002	0.002	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.044	0.024	20.988	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	332	PHE	0	0.002	-0.010	21.440	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	333	GLU	-1	-0.808	-0.891	24.053	-0.118	-0.118	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.044	0.006	20.358	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	ALA	0	-0.023	-0.020	20.265	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	336	THR	0	-0.051	-0.027	21.271	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	337	LEU	0	-0.021	-0.003	21.426	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	338	LEU	0	0.002	0.002	16.203	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	339	ALA	0	-0.042	-0.018	19.929	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.004	-0.006	22.654	0.003	0.003	0.000	0.000	0.000	0.000
314	A	341	TYR	0	0.048	0.025	16.889	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.014	0.008	19.307	0.002	0.002	0.000	0.000	0.000	0.000
316	A	343	ILE	0	0.008	0.013	20.837	0.006	0.006	0.000	0.000	0.000	0.000
317	A	344	MET	0	0.001	0.011	23.847	0.006	0.006	0.000	0.000	0.000	0.000
318	A	345	ALA	0	0.011	0.006	19.951	0.006	0.006	0.000	0.000	0.000	0.000
319	A	346	ILE	0	0.005	-0.014	21.691	0.003	0.003	0.000	0.000	0.000	0.000
320	A	347	GLY	0	0.009	0.010	23.587	0.011	0.011	0.000	0.000	0.000	0.000
321	A	348	PHE	0	-0.018	-0.038	24.047	0.011	0.011	0.000	0.000	0.000	0.000
322	A	349	PHE	0	-0.078	-0.034	22.409	0.003	0.003	0.000	0.000	0.000	0.000
323	A	350	LEU	0	-0.030	-0.022	24.599	0.007	0.007	0.000	0.000	0.000	0.000
324	A	351	LEU	0	-0.085	-0.009	27.944	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)