FMO DATABASE

FMODB ID: 2NN3R

Calculation Name: 5X15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X15

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FBS9

Base Structure: X-ray

Registration Date: 2023-09-21

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2075028.596582
FMO2-HF: Nuclear repulsion	1999693.017243
FMO2-HF: Total energy	-75335.579339
FMO2-MP2: Total energy	-75555.758465

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:34:ARG)

Summations of interaction energy for fragment #1(A:34:ARG)

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.
-131.253	-128.5	6.327	-4.687	-4.394	-0.012

Interaction energy analysis for fragmet #1(A:34:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.951 / q_NPA : 0.976

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	36	ASP	-1	-0.801	-0.902	3.844	-28.014	-26.273	-0.016	-0.913	-0.813	0.003
4	A	37	GLY	0	0.005	-0.003	6.302	1.939	1.939	0.000	0.000	0.000	0.000
5	A	38	GLU	-1	-0.954	-0.988	7.438	-15.465	-15.465	0.000	0.000	0.000	0.000
6	A	39	LEU	0	0.000	0.004	9.594	1.471	1.471	0.000	0.000	0.000	0.000
7	A	40	VAL	0	0.010	0.010	7.360	1.109	1.109	0.000	0.000	0.000	0.000
8	A	41	ARG	1	0.897	0.948	10.504	20.846	20.846	0.000	0.000	0.000	0.000
9	A	42	SER	0	0.019	0.012	13.371	0.828	0.828	0.000	0.000	0.000	0.000
10	A	43	LEU	0	0.038	-0.005	12.292	0.921	0.921	0.000	0.000	0.000	0.000
11	A	44	ASN	0	0.001	-0.002	14.901	1.152	1.152	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.854	0.941	16.377	13.210	13.210	0.000	0.000	0.000	0.000
13	A	46	VAL	0	0.046	0.042	18.297	0.614	0.614	0.000	0.000	0.000	0.000
14	A	47	SER	0	0.035	0.045	19.753	-0.398	-0.398	0.000	0.000	0.000	0.000
15	A	48	SER	0	0.053	0.032	20.555	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	49	ALA	0	0.056	0.029	21.533	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	50	THR	0	-0.015	-0.013	23.360	0.381	0.381	0.000	0.000	0.000	0.000
18	A	51	ALA	0	0.018	-0.007	18.455	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.063	-0.031	20.307	-0.140	-0.140	0.000	0.000	0.000	0.000
20	A	53	ALA	0	0.010	0.000	22.060	0.117	0.117	0.000	0.000	0.000	0.000
21	A	54	LYS	1	0.836	0.901	21.927	11.305	11.305	0.000	0.000	0.000	0.000
22	A	55	LEU	0	0.019	-0.002	17.049	-0.168	-0.168	0.000	0.000	0.000	0.000
23	A	56	HIS	0	0.000	0.000	21.039	-0.191	-0.191	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.941	-0.964	24.530	-10.132	-10.132	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.029	0.001	19.094	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	59	GLY	0	-0.035	-0.008	23.060	0.029	0.029	0.000	0.000	0.000	0.000
27	A	60	ILE	0	-0.085	-0.048	18.279	-0.283	-0.283	0.000	0.000	0.000	0.000
28	A	61	ARG	1	1.007	1.014	22.410	10.287	10.287	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.720	0.894	22.324	11.954	11.954	0.000	0.000	0.000	0.000
30	A	63	SER	0	0.121	0.058	18.967	-0.347	-0.347	0.000	0.000	0.000	0.000
31	A	64	TYR	0	0.039	0.039	19.376	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.036	-0.029	17.839	0.342	0.342	0.000	0.000	0.000	0.000
33	A	66	SER	0	-0.024	-0.009	21.738	0.350	0.350	0.000	0.000	0.000	0.000
34	A	67	GLY	0	0.043	0.009	25.467	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	68	PRO	0	-0.076	-0.031	21.352	0.274	0.274	0.000	0.000	0.000	0.000
36	A	69	THR	0	-0.032	-0.015	24.137	0.163	0.163	0.000	0.000	0.000	0.000
37	A	70	ALA	0	0.042	0.021	24.099	-0.283	-0.283	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.044	-0.021	24.547	0.492	0.492	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.925	-0.976	25.089	-10.657	-10.657	0.000	0.000	0.000	0.000
40	A	73	LEU	0	-0.031	-0.022	25.993	-0.224	-0.224	0.000	0.000	0.000	0.000
41	A	74	GLY	0	-0.028	0.001	26.310	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	75	ASN	0	-0.040	-0.021	20.979	-0.374	-0.374	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.884	0.929	18.221	13.014	13.014	0.000	0.000	0.000	0.000
44	A	77	VAL	0	-0.043	-0.014	13.753	-0.289	-0.289	0.000	0.000	0.000	0.000
45	A	78	THR	0	-0.041	0.006	12.639	-0.179	-0.179	0.000	0.000	0.000	0.000
46	A	79	GLY	0	0.035	0.007	8.835	-0.254	-0.254	0.000	0.000	0.000	0.000
47	A	80	PRO	0	-0.018	0.006	4.428	1.083	1.176	-0.001	-0.005	-0.087	0.000
48	A	81	ALA	0	0.027	0.017	7.226	1.172	1.172	0.000	0.000	0.000	0.000
49	A	82	ARG	1	0.871	0.929	4.646	34.530	34.620	-0.001	0.000	-0.089	0.000
50	A	83	THR	0	-0.034	-0.019	10.303	1.804	1.804	0.000	0.000	0.000	0.000
51	A	84	LEU	0	0.032	0.017	12.919	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	85	GLN	0	-0.008	-0.001	16.110	0.648	0.648	0.000	0.000	0.000	0.000
53	A	86	PHE	0	-0.007	-0.023	18.844	0.074	0.074	0.000	0.000	0.000	0.000
54	A	87	MET	0	-0.004	-0.001	22.327	0.177	0.177	0.000	0.000	0.000	0.000
55	A	88	PRO	0	0.037	-0.004	24.963	0.146	0.146	0.000	0.000	0.000	0.000
56	A	89	GLN	0	-0.092	-0.046	28.693	-0.314	-0.314	0.000	0.000	0.000	0.000
57	A	90	ARG	1	0.910	0.963	30.290	10.145	10.145	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.920	-0.950	31.928	-9.289	-9.289	0.000	0.000	0.000	0.000
59	A	92	ASP	-1	-0.903	-0.949	32.250	-8.940	-8.940	0.000	0.000	0.000	0.000
60	A	93	VAL	0	-0.088	-0.051	28.373	0.095	0.095	0.000	0.000	0.000	0.000
61	A	105	SER	0	0.035	0.000	23.533	0.131	0.131	0.000	0.000	0.000	0.000
62	A	106	THR	0	-0.015	-0.028	19.992	-0.277	-0.277	0.000	0.000	0.000	0.000
63	A	107	ALA	0	0.051	0.045	18.541	-0.606	-0.606	0.000	0.000	0.000	0.000
64	A	108	LEU	0	0.026	-0.002	17.186	-0.901	-0.901	0.000	0.000	0.000	0.000
65	A	109	TRP	0	-0.029	-0.030	17.315	-0.276	-0.276	0.000	0.000	0.000	0.000
66	A	110	ALA	0	0.009	0.017	13.955	-0.302	-0.302	0.000	0.000	0.000	0.000
67	A	111	VAL	0	0.036	0.039	12.298	-1.339	-1.339	0.000	0.000	0.000	0.000
68	A	112	LEU	0	0.012	0.005	12.304	-1.211	-1.211	0.000	0.000	0.000	0.000
69	A	113	GLU	-1	-1.032	-1.032	13.132	-17.989	-17.989	0.000	0.000	0.000	0.000
70	A	114	GLU	-1	-0.925	-0.945	7.742	-33.297	-33.297	0.000	0.000	0.000	0.000
71	A	115	VAL	0	-0.072	-0.023	8.332	-2.565	-2.565	0.000	0.000	0.000	0.000
72	A	116	GLN	0	-0.039	-0.028	2.195	-9.410	-8.581	6.345	-3.769	-3.405	-0.015
73	A	117	PRO	0	-0.038	-0.029	6.962	0.529	0.529	0.000	0.000	0.000	0.000
74	A	118	GLY	0	0.001	0.004	7.630	-1.117	-1.117	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.857	-0.934	5.896	-33.289	-33.289	0.000	0.000	0.000	0.000
76	A	120	VAL	0	-0.016	-0.002	8.439	2.369	2.369	0.000	0.000	0.000	0.000
77	A	121	LEU	0	-0.035	0.004	10.978	-1.136	-1.136	0.000	0.000	0.000	0.000
78	A	122	VAL	0	0.015	0.009	12.979	1.284	1.284	0.000	0.000	0.000	0.000
79	A	123	VAL	0	0.020	-0.005	15.367	-0.473	-0.473	0.000	0.000	0.000	0.000
80	A	124	GLN	0	0.028	0.006	18.344	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	125	ALA	0	0.014	-0.008	20.630	0.030	0.030	0.000	0.000	0.000	0.000
82	A	126	TYR	0	-0.044	-0.028	23.822	0.465	0.465	0.000	0.000	0.000	0.000
83	A	127	GLY	0	0.032	0.017	25.930	0.393	0.393	0.000	0.000	0.000	0.000
84	A	128	SER	0	-0.064	-0.068	27.798	0.502	0.502	0.000	0.000	0.000	0.000
85	A	129	ALA	0	-0.042	-0.033	29.610	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	130	PHE	0	0.004	-0.006	31.650	0.296	0.296	0.000	0.000	0.000	0.000
87	A	131	THR	0	0.024	-0.002	27.494	-0.105	-0.105	0.000	0.000	0.000	0.000
88	A	132	GLY	0	-0.015	0.015	27.472	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	133	CYS	0	-0.049	-0.019	22.024	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	134	LEU	0	0.028	0.008	18.466	-0.362	-0.362	0.000	0.000	0.000	0.000
91	A	135	GLY	0	0.005	-0.002	23.160	0.486	0.486	0.000	0.000	0.000	0.000
92	A	136	ASP	-1	-0.821	-0.929	24.287	-11.111	-11.111	0.000	0.000	0.000	0.000
93	A	137	MET	0	-0.027	-0.014	25.051	-0.130	-0.130	0.000	0.000	0.000	0.000
94	A	138	LEU	0	-0.016	-0.021	20.620	-0.292	-0.292	0.000	0.000	0.000	0.000
95	A	139	VAL	0	0.084	0.057	19.582	-0.775	-0.775	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.946	0.981	19.704	11.202	11.202	0.000	0.000	0.000	0.000
97	A	141	TYR	0	-0.014	-0.024	15.759	-0.616	-0.616	0.000	0.000	0.000	0.000
98	A	142	PHE	0	0.046	0.042	12.758	-0.801	-0.801	0.000	0.000	0.000	0.000
99	A	143	LYN	0	0.073	0.054	15.077	-0.686	-0.686	0.000	0.000	0.000	0.000
100	A	144	ARG	1	0.888	0.943	16.780	15.340	15.340	0.000	0.000	0.000	0.000
101	A	145	LYS	1	0.849	0.937	12.503	20.571	20.571	0.000	0.000	0.000	0.000
102	A	146	GLY	0	0.009	0.018	12.138	-1.397	-1.397	0.000	0.000	0.000	0.000
103	A	147	GLY	0	-0.002	-0.004	11.250	-1.455	-1.455	0.000	0.000	0.000	0.000
104	A	148	ALA	0	-0.020	-0.006	11.457	1.127	1.127	0.000	0.000	0.000	0.000
105	A	149	GLY	0	0.058	0.016	13.210	1.178	1.178	0.000	0.000	0.000	0.000
106	A	150	ILE	0	-0.045	-0.017	14.366	-0.953	-0.953	0.000	0.000	0.000	0.000
107	A	151	VAL	0	0.023	0.016	16.014	0.820	0.820	0.000	0.000	0.000	0.000
108	A	152	VAL	0	-0.014	-0.011	18.246	-0.549	-0.549	0.000	0.000	0.000	0.000
109	A	153	ASP	-1	-0.819	-0.898	21.030	-11.586	-11.586	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.048	0.019	23.165	0.238	0.238	0.000	0.000	0.000	0.000
111	A	155	ARG	1	0.905	1.026	25.549	9.661	9.661	0.000	0.000	0.000	0.000
112	A	156	ILE	0	0.044	0.019	21.941	-0.385	-0.385	0.000	0.000	0.000	0.000
113	A	157	ARG	1	0.913	0.954	26.134	10.698	10.698	0.000	0.000	0.000	0.000
114	A	158	ASP	-1	-0.955	-0.982	27.584	-9.925	-9.925	0.000	0.000	0.000	0.000
115	A	159	ALA	0	0.030	0.012	28.905	-0.188	-0.188	0.000	0.000	0.000	0.000
116	A	160	PRO	0	-0.012	-0.023	29.905	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	161	ARG	1	0.950	0.978	29.249	9.239	9.239	0.000	0.000	0.000	0.000
118	A	162	VAL	0	0.013	0.007	24.148	-0.154	-0.154	0.000	0.000	0.000	0.000
119	A	163	ARG	1	0.953	0.981	25.550	9.317	9.317	0.000	0.000	0.000	0.000
120	A	164	GLU	-1	-0.942	-0.946	27.218	-9.469	-9.469	0.000	0.000	0.000	0.000
121	A	165	LEU	0	-0.111	-0.061	23.312	-0.198	-0.198	0.000	0.000	0.000	0.000
122	A	166	GLY	0	0.018	-0.010	22.298	0.050	0.050	0.000	0.000	0.000	0.000
123	A	167	VAL	0	-0.052	-0.021	17.445	-0.476	-0.476	0.000	0.000	0.000	0.000
124	A	168	PRO	0	0.055	0.060	17.997	0.412	0.412	0.000	0.000	0.000	0.000
125	A	169	ILE	0	-0.018	-0.034	18.807	-0.786	-0.786	0.000	0.000	0.000	0.000
126	A	170	TRP	0	0.008	-0.002	18.413	0.315	0.315	0.000	0.000	0.000	0.000
127	A	171	CYS	0	-0.058	-0.020	21.682	-0.358	-0.358	0.000	0.000	0.000	0.000
128	A	172	THR	0	0.015	-0.026	24.450	0.340	0.340	0.000	0.000	0.000	0.000
129	A	173	GLY	0	0.015	-0.010	27.769	0.455	0.455	0.000	0.000	0.000	0.000
130	A	174	THR	0	-0.049	-0.013	28.305	-0.233	-0.233	0.000	0.000	0.000	0.000
131	A	175	THR	0	0.001	-0.008	30.057	0.278	0.278	0.000	0.000	0.000	0.000
132	A	176	PRO	0	0.040	0.012	31.425	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	177	HIS	0	-0.030	-0.011	32.045	0.141	0.141	0.000	0.000	0.000	0.000
134	A	178	TYR	0	-0.012	0.000	28.494	-0.223	-0.223	0.000	0.000	0.000	0.000
135	A	179	ALA	0	0.006	0.001	24.950	0.140	0.140	0.000	0.000	0.000	0.000
136	A	180	SER	0	0.043	0.013	26.985	0.119	0.119	0.000	0.000	0.000	0.000
137	A	181	GLN	0	-0.010	0.005	28.911	0.093	0.093	0.000	0.000	0.000	0.000
138	A	182	SER	0	-0.001	-0.014	31.315	0.439	0.439	0.000	0.000	0.000	0.000
139	A	183	GLU	-1	-0.783	-0.854	30.966	-9.928	-9.928	0.000	0.000	0.000	0.000
140	A	184	LEU	0	-0.052	-0.005	26.124	-0.251	-0.251	0.000	0.000	0.000	0.000
141	A	185	PHE	0	0.018	0.005	25.497	0.129	0.129	0.000	0.000	0.000	0.000
142	A	186	PRO	0	-0.042	-0.021	20.916	-0.182	-0.182	0.000	0.000	0.000	0.000
143	A	187	TRP	0	0.003	0.013	19.887	0.497	0.497	0.000	0.000	0.000	0.000
144	A	188	ALA	0	-0.009	-0.005	15.810	-0.354	-0.354	0.000	0.000	0.000	0.000
145	A	189	TYR	0	-0.036	-0.040	9.314	1.942	1.942	0.000	0.000	0.000	0.000
146	A	190	ASP	-1	-0.803	-0.900	8.739	-32.047	-32.047	0.000	0.000	0.000	0.000
147	A	191	VAL	0	-0.053	-0.012	10.771	-0.975	-0.975	0.000	0.000	0.000	0.000
148	A	192	PRO	0	0.016	-0.006	12.985	0.143	0.143	0.000	0.000	0.000	0.000
149	A	193	VAL	0	0.013	0.025	14.817	0.699	0.699	0.000	0.000	0.000	0.000
150	A	194	ALA	0	-0.048	-0.023	17.128	0.017	0.017	0.000	0.000	0.000	0.000
151	A	195	ALA	0	0.023	0.018	18.521	0.619	0.619	0.000	0.000	0.000	0.000
152	A	196	GLY	0	0.011	0.005	20.215	-0.250	-0.250	0.000	0.000	0.000	0.000
153	A	197	GLY	0	-0.057	-0.063	22.791	0.167	0.167	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.046	-0.022	17.691	0.228	0.228	0.000	0.000	0.000	0.000
155	A	199	LEU	0	0.006	0.007	15.757	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	200	THR	0	0.009	0.003	12.664	-0.301	-0.301	0.000	0.000	0.000	0.000
157	A	201	LEU	0	-0.019	-0.014	11.108	0.198	0.198	0.000	0.000	0.000	0.000
158	A	202	PRO	0	-0.001	0.001	7.615	-0.252	-0.252	0.000	0.000	0.000	0.000
159	A	203	GLY	0	-0.020	-0.002	5.001	-2.435	-2.435	0.000	0.000	0.000	0.000
160	A	204	ASP	-1	-0.875	-0.954	5.856	-23.967	-23.967	0.000	0.000	0.000	0.000
161	A	205	LEU	0	-0.013	-0.012	7.827	-0.652	-0.652	0.000	0.000	0.000	0.000
162	A	206	VAL	0	-0.011	-0.001	10.465	1.436	1.436	0.000	0.000	0.000	0.000
163	A	207	VAL	0	0.002	-0.006	13.586	-0.185	-0.185	0.000	0.000	0.000	0.000
164	A	208	ALA	0	-0.044	-0.026	16.070	0.783	0.783	0.000	0.000	0.000	0.000
165	A	209	ASP	-1	-0.836	-0.922	18.188	-11.777	-11.777	0.000	0.000	0.000	0.000
166	A	210	ASP	-1	-0.815	-0.933	21.660	-10.806	-10.806	0.000	0.000	0.000	0.000
167	A	211	ASP	-1	-0.937	-0.956	24.848	-10.185	-10.185	0.000	0.000	0.000	0.000
168	A	212	GLY	0	-0.055	-0.029	23.472	0.172	0.172	0.000	0.000	0.000	0.000
169	A	213	ALA	0	-0.010	-0.005	18.162	-0.345	-0.345	0.000	0.000	0.000	0.000
170	A	214	VAL	0	0.001	-0.018	17.834	0.461	0.461	0.000	0.000	0.000	0.000
171	A	215	VAL	0	-0.034	-0.010	13.351	-0.636	-0.636	0.000	0.000	0.000	0.000
172	A	216	VAL	0	0.007	-0.008	13.370	0.751	0.751	0.000	0.000	0.000	0.000
173	A	217	PRO	0	0.019	0.015	11.531	-1.449	-1.449	0.000	0.000	0.000	0.000
174	A	218	VAL	0	0.030	-0.001	6.203	0.717	0.717	0.000	0.000	0.000	0.000
175	A	219	SER	0	-0.097	-0.030	9.545	0.604	0.604	0.000	0.000	0.000	0.000
176	A	220	LYS	1	0.972	0.976	12.335	16.143	16.143	0.000	0.000	0.000	0.000
177	A	221	ALA	0	0.073	0.046	11.459	0.743	0.743	0.000	0.000	0.000	0.000
178	A	222	GLN	0	-0.005	-0.012	13.329	0.026	0.026	0.000	0.000	0.000	0.000
179	A	223	GLU	-1	-0.927	-0.956	15.373	-13.657	-13.657	0.000	0.000	0.000	0.000
180	A	224	ILE	0	-0.022	-0.011	17.178	0.885	0.885	0.000	0.000	0.000	0.000
181	A	225	VAL	0	-0.040	-0.022	15.159	0.628	0.628	0.000	0.000	0.000	0.000
182	A	226	ASP	-1	-0.859	-0.939	18.203	-14.035	-14.035	0.000	0.000	0.000	0.000
183	A	227	SER	0	-0.012	0.013	20.964	0.636	0.636	0.000	0.000	0.000	0.000
184	A	228	ALA	0	-0.018	-0.032	21.391	0.549	0.549	0.000	0.000	0.000	0.000
185	A	229	PHE	0	0.021	0.011	19.547	0.395	0.395	0.000	0.000	0.000	0.000
186	A	230	ASP	-1	-0.907	-0.945	24.204	-10.533	-10.533	0.000	0.000	0.000	0.000
187	A	231	HIS	0	-0.006	0.014	26.203	0.267	0.267	0.000	0.000	0.000	0.000
188	A	232	GLU	-1	-0.863	-0.963	24.234	-10.843	-10.843	0.000	0.000	0.000	0.000
189	A	233	GLN	0	-0.028	-0.002	27.505	0.241	0.241	0.000	0.000	0.000	0.000
190	A	234	TRP	0	-0.004	-0.005	29.781	0.492	0.492	0.000	0.000	0.000	0.000
191	A	235	GLU	-1	-0.920	-0.967	29.833	-9.191	-9.191	0.000	0.000	0.000	0.000
192	A	236	GLU	-1	-0.849	-0.913	30.722	-8.743	-8.743	0.000	0.000	0.000	0.000
193	A	237	PHE	0	-0.061	-0.022	32.688	0.342	0.342	0.000	0.000	0.000	0.000
194	A	238	SER	0	-0.091	-0.070	35.499	0.231	0.231	0.000	0.000	0.000	0.000
195	A	239	ARG	1	0.897	0.945	29.180	9.480	9.480	0.000	0.000	0.000	0.000
196	A	240	MET	0	0.008	0.012	36.867	0.149	0.149	0.000	0.000	0.000	0.000
197	A	241	ARG	1	0.830	0.929	38.934	7.296	7.296	0.000	0.000	0.000	0.000
198	A	242	ILE	0	-0.017	0.007	40.223	0.158	0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ARG)