FMO DATABASE

FMODB ID: JQJ59

Calculation Name: 4RL9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL9

Chain ID: A

ChEMBL ID:

UniProt ID: A6XB80

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2046380.985295
FMO2-HF: Nuclear repulsion	1968826.883723
FMO2-HF: Total energy	-77554.101571
FMO2-MP2: Total energy	-77783.491331

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:17:ILE)

Summations of interaction energy for fragment #1(A:17: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.
-8.529	-3.454	0.719	-2.319	-3.475	0.003

Interaction energy analysis for fragmet #1(A:17:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.029

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	19	VAL	0	0.005	0.003	2.890	-4.040	-1.289	0.216	-1.304	-1.664	-0.005
4	A	20	GLY	0	-0.012	-0.022	5.491	0.326	0.326	0.000	0.000	0.000	0.000
5	A	21	ALA	0	-0.024	-0.007	7.822	0.146	0.146	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.816	0.906	10.663	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.007	0.023	14.388	0.049	0.049	0.000	0.000	0.000	0.000
8	A	24	GLU	-1	-0.760	-0.853	17.702	0.125	0.125	0.000	0.000	0.000	0.000
9	A	25	VAL	0	0.050	0.019	20.583	0.013	0.013	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.000	-0.017	24.154	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	27	THR	0	0.047	0.032	26.259	0.002	0.002	0.000	0.000	0.000	0.000
12	A	28	THR	0	0.020	0.042	23.508	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.053	0.032	24.865	0.015	0.015	0.000	0.000	0.000	0.000
14	A	30	TYR	0	-0.023	-0.029	22.882	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.023	0.016	19.532	0.017	0.017	0.000	0.000	0.000	0.000
16	A	32	GLY	0	-0.033	-0.018	16.203	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	33	ALA	0	0.001	0.010	13.065	0.057	0.057	0.000	0.000	0.000	0.000
18	A	34	LEU	0	-0.017	-0.003	6.996	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.031	0.017	8.286	0.165	0.165	0.000	0.000	0.000	0.000
20	A	36	TRP	0	-0.010	-0.001	2.897	-6.599	-4.440	0.503	-0.996	-1.665	0.008
21	A	37	GLN	0	-0.019	-0.030	6.379	0.104	0.104	0.000	0.000	0.000	0.000
22	A	38	ALA	0	-0.007	0.017	7.275	-0.241	-0.241	0.000	0.000	0.000	0.000
23	A	39	ASN	0	0.030	0.003	8.279	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	40	PRO	0	-0.001	-0.011	11.425	0.042	0.042	0.000	0.000	0.000	0.000
25	A	41	TYR	0	-0.001	0.008	14.163	0.005	0.005	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.012	0.018	12.104	0.038	0.038	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.018	0.001	9.994	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.045	-0.014	8.740	0.078	0.078	0.000	0.000	0.000	0.000
29	A	45	ALA	0	0.067	0.030	10.314	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.011	0.000	9.933	0.051	0.051	0.000	0.000	0.000	0.000
31	A	47	GLY	0	0.009	-0.008	12.066	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	48	TYR	0	-0.035	-0.024	14.762	0.021	0.021	0.000	0.000	0.000	0.000
33	A	49	ASN	0	-0.115	-0.075	17.693	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	50	GLY	0	0.079	0.028	21.115	0.013	0.013	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.003	-0.002	23.974	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	52	ASP	-1	-0.888	-0.940	27.180	0.098	0.098	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.098	-0.038	28.549	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	54	SER	0	0.053	-0.003	32.651	0.003	0.003	0.000	0.000	0.000	0.000
39	A	55	TRP	0	-0.124	-0.062	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	56	THR	0	-0.010	-0.015	38.519	0.001	0.001	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-1.002	-1.010	42.046	0.019	0.019	0.000	0.000	0.000	0.000
42	A	65	LYS	1	0.786	0.907	47.977	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	66	TYR	0	-0.044	-0.049	43.703	0.002	0.002	0.000	0.000	0.000	0.000
44	A	67	ASP	-1	-0.826	-0.880	42.118	0.031	0.031	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.028	-0.022	36.112	0.002	0.002	0.000	0.000	0.000	0.000
46	A	69	ASP	-1	-0.812	-0.881	35.911	0.047	0.047	0.000	0.000	0.000	0.000
47	A	70	MET	0	-0.080	-0.022	30.188	0.003	0.003	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.841	-0.891	30.665	0.079	0.079	0.000	0.000	0.000	0.000
49	A	72	ASN	0	-0.026	-0.035	26.236	0.006	0.006	0.000	0.000	0.000	0.000
50	A	73	ASN	0	0.007	0.010	23.856	0.011	0.011	0.000	0.000	0.000	0.000
51	A	74	ASN	0	-0.036	-0.017	22.300	0.004	0.004	0.000	0.000	0.000	0.000
52	A	75	VAL	0	0.005	0.013	16.324	0.005	0.005	0.000	0.000	0.000	0.000
53	A	76	TYR	0	-0.031	-0.036	16.195	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.010	-0.010	11.721	0.081	0.081	0.000	0.000	0.000	0.000
55	A	78	ASN	0	0.021	0.008	14.715	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.013	-0.005	13.722	0.062	0.062	0.000	0.000	0.000	0.000
57	A	80	GLU	-1	-0.831	-0.912	14.041	0.020	0.020	0.000	0.000	0.000	0.000
58	A	81	ILE	0	-0.020	-0.023	14.917	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	82	ARG	1	0.903	0.962	15.308	0.052	0.052	0.000	0.000	0.000	0.000
60	A	83	PRO	0	0.039	0.013	18.629	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	84	TRP	0	0.004	-0.006	21.489	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	85	GLY	0	0.042	0.013	17.522	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	86	ALA	0	-0.043	-0.020	17.702	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	87	SER	0	-0.038	-0.002	19.091	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	88	THR	0	0.023	0.001	21.187	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	89	ASN	0	0.003	0.004	23.130	0.000	0.000	0.000	0.000	0.000	0.000
67	A	90	PRO	0	0.035	-0.005	21.939	0.004	0.004	0.000	0.000	0.000	0.000
68	A	91	TRP	0	0.019	0.018	22.738	0.003	0.003	0.000	0.000	0.000	0.000
69	A	92	ALA	0	0.027	0.007	24.624	0.008	0.008	0.000	0.000	0.000	0.000
70	A	93	GLN	0	-0.036	-0.022	16.609	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	94	GLY	0	0.003	0.006	19.601	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.045	-0.020	20.703	0.014	0.014	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.090	-0.076	18.582	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	97	ILE	0	0.016	0.023	20.335	0.001	0.001	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.016	-0.002	18.744	0.014	0.014	0.000	0.000	0.000	0.000
76	A	99	ALA	0	0.024	0.013	18.561	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.003	0.001	17.982	0.052	0.052	0.000	0.000	0.000	0.000
78	A	101	ALA	0	-0.022	0.002	18.599	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	102	ALA	0	0.013	0.004	19.111	0.043	0.043	0.000	0.000	0.000	0.000
80	A	103	TYR	0	-0.065	-0.008	20.826	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	104	LEU	0	-0.026	-0.036	22.726	0.000	0.000	0.000	0.000	0.000	0.000
82	A	105	ASP	-1	-0.815	-0.922	25.445	0.145	0.145	0.000	0.000	0.000	0.000
83	A	106	ASN	0	-0.023	-0.027	26.242	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	107	ASP	-1	-0.726	-0.811	29.857	0.092	0.092	0.000	0.000	0.000	0.000
85	A	108	TYR	0	-0.060	-0.046	29.418	0.001	0.001	0.000	0.000	0.000	0.000
86	A	109	ASP	-1	-0.749	-0.861	35.357	0.062	0.062	0.000	0.000	0.000	0.000
87	A	110	LEU	0	-0.031	-0.013	38.723	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	111	ALA	0	-0.005	-0.008	41.439	0.001	0.001	0.000	0.000	0.000	0.000
89	A	112	LYS	1	0.876	0.947	44.758	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.858	0.903	47.715	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	114	ILE	0	-0.052	-0.029	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.041	0.012	54.012	0.001	0.001	0.000	0.000	0.000	0.000
93	A	116	ASN	0	-0.015	-0.027	56.850	0.001	0.001	0.000	0.000	0.000	0.000
94	A	117	GLY	0	-0.032	-0.004	60.140	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.823	-0.899	54.233	0.018	0.018	0.000	0.000	0.000	0.000
96	A	119	THR	0	-0.037	-0.027	55.477	0.001	0.001	0.000	0.000	0.000	0.000
97	A	120	LEU	0	-0.003	-0.001	50.936	0.000	0.000	0.000	0.000	0.000	0.000
98	A	121	SER	0	0.002	-0.004	50.420	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	ILE	0	0.019	0.003	49.281	0.001	0.001	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.743	-0.825	48.532	0.033	0.033	0.000	0.000	0.000	0.000
101	A	124	GLY	0	-0.041	-0.019	49.523	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.828	0.913	51.382	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	126	ASN	0	0.001	-0.001	53.551	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	TYR	0	-0.020	-0.031	54.190	0.000	0.000	0.000	0.000	0.000	0.000
105	A	128	GLN	0	0.025	0.019	56.744	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	129	GLN	0	0.027	0.000	58.823	0.000	0.000	0.000	0.000	0.000	0.000
107	A	130	ALA	0	-0.045	-0.006	59.834	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	131	VAL	0	-0.011	-0.027	61.730	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	132	PRO	0	0.002	-0.006	62.171	0.001	0.001	0.000	0.000	0.000	0.000
110	A	133	GLY	0	-0.041	-0.006	63.109	0.000	0.000	0.000	0.000	0.000	0.000
111	A	134	GLN	0	0.010	0.021	58.526	0.000	0.000	0.000	0.000	0.000	0.000
112	A	135	GLU	-1	-0.802	-0.876	52.541	0.027	0.027	0.000	0.000	0.000	0.000
113	A	136	GLY	0	0.034	0.018	55.339	0.001	0.001	0.000	0.000	0.000	0.000
114	A	137	GLY	0	0.015	-0.007	51.315	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	138	VAL	0	-0.045	-0.019	47.203	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	ARG	1	0.868	0.916	41.330	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	140	GLY	0	-0.019	-0.011	43.389	0.000	0.000	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.875	0.943	36.932	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	142	MET	0	-0.038	-0.018	36.623	0.000	0.000	0.000	0.000	0.000	0.000
120	A	143	SER	0	-0.002	-0.033	34.256	0.000	0.000	0.000	0.000	0.000	0.000
121	A	144	TYR	0	-0.030	-0.025	30.546	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	145	LYS	1	0.890	0.943	27.535	-0.171	-0.171	0.000	0.000	0.000	0.000
123	A	146	ASN	0	-0.091	-0.053	27.573	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.846	-0.917	25.881	0.204	0.204	0.000	0.000	0.000	0.000
125	A	148	ILE	0	-0.050	-0.032	21.998	0.030	0.030	0.000	0.000	0.000	0.000
126	A	149	ALA	0	0.035	0.032	24.232	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	150	PRO	0	-0.022	-0.019	23.393	0.021	0.021	0.000	0.000	0.000	0.000
128	A	151	TYR	0	-0.037	-0.046	20.757	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	152	LEU	0	-0.048	-0.028	22.870	0.010	0.010	0.000	0.000	0.000	0.000
130	A	153	GLY	0	0.043	0.023	23.167	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	154	PHE	0	-0.043	-0.030	23.433	0.001	0.001	0.000	0.000	0.000	0.000
132	A	155	GLY	0	0.061	0.034	21.901	0.001	0.001	0.000	0.000	0.000	0.000
133	A	156	PHE	0	-0.085	-0.041	22.795	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.029	0.009	17.873	0.005	0.005	0.000	0.000	0.000	0.000
135	A	158	PRO	0	-0.030	0.008	18.707	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	159	LYS	1	0.908	0.949	13.435	0.331	0.331	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.010	0.000	18.665	0.013	0.013	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.011	-0.017	17.984	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.947	0.963	13.898	0.368	0.368	0.000	0.000	0.000	0.000
140	A	163	ASN	0	-0.021	-0.008	12.147	0.004	0.004	0.000	0.000	0.000	0.000
141	A	164	TRP	0	0.079	0.054	13.882	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	165	GLY	0	0.009	-0.010	16.441	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	166	VAL	0	-0.005	0.021	17.953	0.006	0.006	0.000	0.000	0.000	0.000
144	A	167	PHE	0	-0.044	-0.028	18.599	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	168	GLY	0	0.033	0.029	21.048	0.006	0.006	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.839	-0.883	19.608	0.121	0.121	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.009	-0.004	23.716	0.001	0.001	0.000	0.000	0.000	0.000
148	A	171	GLY	0	0.035	0.017	25.719	0.001	0.001	0.000	0.000	0.000	0.000
149	A	172	ALA	0	-0.032	-0.007	26.504	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	173	TYR	0	0.035	0.018	22.036	0.022	0.022	0.000	0.000	0.000	0.000
151	A	174	TYR	0	-0.090	-0.051	27.265	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.025	-0.025	28.891	0.011	0.011	0.000	0.000	0.000	0.000
153	A	176	GLY	0	0.008	0.017	30.945	0.001	0.001	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.071	-0.050	34.508	0.004	0.004	0.000	0.000	0.000	0.000
155	A	178	PRO	0	0.017	0.034	35.103	0.004	0.004	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.910	0.947	36.534	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.037	0.012	38.598	0.000	0.000	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.979	-0.969	41.354	0.064	0.064	0.000	0.000	0.000	0.000
159	A	182	LEU	0	0.028	-0.003	43.600	0.000	0.000	0.000	0.000	0.000	0.000
160	A	183	THR	0	-0.020	0.017	46.296	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	184	GLN	0	-0.011	-0.036	49.184	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	185	TYR	0	-0.018	-0.005	48.711	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	ASN	0	-0.025	-0.020	54.411	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	187	LEU	0	0.041	0.020	53.119	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.011	-0.009	57.760	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	PRO	0	0.012	0.017	59.269	0.000	0.000	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.009	0.013	59.209	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	191	THR	0	-0.001	-0.018	61.724	0.000	0.000	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.004	-0.010	63.952	0.000	0.000	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.059	-0.012	57.394	0.001	0.001	0.000	0.000	0.000	0.000
171	A	194	PRO	0	-0.017	-0.017	60.793	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	THR	0	-0.023	0.005	56.091	0.001	0.001	0.000	0.000	0.000	0.000
173	A	196	SER	0	0.005	-0.020	58.688	0.000	0.000	0.000	0.000	0.000	0.000
174	A	197	ALA	0	0.067	0.020	54.992	0.001	0.001	0.000	0.000	0.000	0.000
175	A	198	GLN	0	0.000	0.001	52.833	0.001	0.001	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.818	-0.878	53.888	0.032	0.032	0.000	0.000	0.000	0.000
177	A	200	ALA	0	-0.050	-0.015	52.881	0.001	0.001	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.014	0.002	49.418	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.870	-0.933	49.090	0.043	0.043	0.000	0.000	0.000	0.000
180	A	203	LYS	1	0.728	0.839	49.568	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.878	-0.951	45.614	0.041	0.041	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.028	0.004	44.906	0.003	0.003	0.000	0.000	0.000	0.000
183	A	206	ASN	0	-0.003	-0.010	44.625	0.006	0.006	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.848	-0.899	45.381	0.043	0.043	0.000	0.000	0.000	0.000
185	A	208	ILE	0	0.028	0.001	39.704	0.003	0.003	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.853	0.927	40.606	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	210	ASN	0	-0.069	-0.036	41.775	0.004	0.004	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.823	-0.886	42.633	0.054	0.054	0.000	0.000	0.000	0.000
189	A	212	ASN	0	0.052	0.030	39.480	0.001	0.001	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.800	0.885	38.069	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	214	TYR	0	-0.043	-0.021	36.808	0.002	0.002	0.000	0.000	0.000	0.000
192	A	215	GLU	-1	-0.847	-0.896	34.941	0.092	0.092	0.000	0.000	0.000	0.000
193	A	216	TRP	0	-0.032	-0.019	27.851	0.013	0.013	0.000	0.000	0.000	0.000
194	A	217	MET	0	-0.008	0.016	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	218	PRO	0	-0.028	-0.010	29.207	0.008	0.008	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.007	-0.008	24.867	0.001	0.001	0.000	0.000	0.000	0.000
197	A	220	GLY	0	0.014	0.002	26.652	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	221	LYS	1	0.845	0.931	19.595	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	222	VAL	0	0.004	-0.009	23.262	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.036	0.018	20.434	0.012	0.012	0.000	0.000	0.000	0.000
201	A	224	VAL	0	-0.066	-0.031	17.645	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	225	ASN	0	0.002	-0.002	13.883	0.034	0.034	0.000	0.000	0.000	0.000
203	A	226	PHE	0	0.007	-0.005	10.779	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	227	TYR	0	-0.016	-0.017	9.382	0.005	0.005	0.000	0.000	0.000	0.000
205	A	228	TRP	0	-0.017	-0.011	3.890	0.386	0.551	0.000	-0.019	-0.146	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ILE)