FMO DATABASE

FMODB ID: 89LVY

Calculation Name: 3BUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q82SR2

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2872121.796915
FMO2-HF: Nuclear repulsion	2782081.597211
FMO2-HF: Total energy	-90040.199704
FMO2-MP2: Total energy	-90304.202601

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:ALA)

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

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.
-2.02	0.481	0.025	-1.279	-1.248	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.004

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	THR	0	0.014	0.011	3.430	-1.023	1.478	0.025	-1.279	-1.248	0.005
4	A	37	ALA	0	0.048	0.012	5.767	0.238	0.238	0.000	0.000	0.000	0.000
5	A	38	GLN	0	0.028	0.004	9.239	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	39	SER	0	0.014	0.024	6.860	-0.253	-0.253	0.000	0.000	0.000	0.000
7	A	40	ILE	0	-0.007	-0.006	8.106	0.208	0.208	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.020	-0.013	10.380	0.197	0.197	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.909	-0.956	10.917	-1.175	-1.175	0.000	0.000	0.000	0.000
10	A	43	LYS	1	0.873	0.936	9.230	1.280	1.280	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.028	0.014	13.263	0.126	0.126	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.746	-0.863	16.053	-0.443	-0.443	0.000	0.000	0.000	0.000
13	A	46	GLU	-1	-0.892	-0.935	13.492	-0.763	-0.763	0.000	0.000	0.000	0.000
14	A	47	ILE	0	0.012	0.036	15.728	0.070	0.070	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.866	0.936	19.077	0.330	0.330	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.052	-0.046	21.421	0.051	0.051	0.000	0.000	0.000	0.000
17	A	50	PRO	0	0.034	0.019	21.412	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	51	GLN	0	-0.012	-0.002	18.180	0.009	0.009	0.000	0.000	0.000	0.000
19	A	52	ASP	-1	-0.858	-0.931	21.570	-0.230	-0.230	0.000	0.000	0.000	0.000
20	A	53	SER	0	-0.066	-0.030	24.941	0.003	0.003	0.000	0.000	0.000	0.000
21	A	54	PHE	0	-0.008	-0.008	25.768	0.012	0.012	0.000	0.000	0.000	0.000
22	A	55	GLN	0	0.000	0.013	30.155	0.006	0.006	0.000	0.000	0.000	0.000
23	A	56	VAL	0	-0.019	-0.007	30.699	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	57	ASN	0	-0.018	-0.002	33.269	0.005	0.005	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.032	0.011	33.151	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	59	ALA	0	-0.013	-0.005	35.720	0.008	0.008	0.000	0.000	0.000	0.000
27	A	60	ILE	0	0.013	-0.003	35.538	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	61	ARG	1	0.886	0.934	38.126	0.115	0.115	0.000	0.000	0.000	0.000
29	A	62	THR	0	0.076	0.045	39.058	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.002	0.013	40.703	0.005	0.005	0.000	0.000	0.000	0.000
31	A	64	ALA	0	0.035	0.019	41.258	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	65	PRO	0	-0.061	-0.043	42.900	0.002	0.002	0.000	0.000	0.000	0.000
33	A	66	ASP	-1	-0.913	-0.936	45.884	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	67	HIS	0	-0.089	-0.055	46.691	0.005	0.005	0.000	0.000	0.000	0.000
35	A	68	ALA	0	-0.010	0.000	45.464	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.893	-0.937	43.267	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.914	-0.951	45.752	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.116	-0.064	41.448	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	72	TYR	0	0.009	-0.019	40.880	0.001	0.001	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.808	0.875	40.101	0.092	0.092	0.000	0.000	0.000	0.000
41	A	74	TYR	0	0.052	0.026	37.323	0.003	0.003	0.000	0.000	0.000	0.000
42	A	75	GLN	0	-0.004	0.008	37.520	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	76	VAL	0	-0.005	-0.008	32.041	0.003	0.003	0.000	0.000	0.000	0.000
44	A	77	LEU	0	-0.056	-0.025	33.772	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	78	SER	0	0.049	0.010	28.067	0.001	0.001	0.000	0.000	0.000	0.000
46	A	79	LYS	1	0.889	0.932	28.569	0.184	0.184	0.000	0.000	0.000	0.000
47	A	80	GLY	0	0.083	0.040	25.015	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	81	ASN	0	0.021	-0.008	23.512	0.021	0.021	0.000	0.000	0.000	0.000
49	A	82	GLU	-1	-0.886	-0.925	26.243	-0.197	-0.197	0.000	0.000	0.000	0.000
50	A	83	ASN	0	-0.023	-0.021	28.478	0.024	0.024	0.000	0.000	0.000	0.000
51	A	84	SER	0	0.004	-0.008	30.802	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	85	ILE	0	-0.028	-0.017	33.073	0.010	0.010	0.000	0.000	0.000	0.000
53	A	86	VAL	0	0.020	0.024	34.811	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	87	MET	0	-0.021	-0.016	37.431	0.008	0.008	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.003	0.020	40.779	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	89	THR	0	-0.002	-0.010	42.212	0.003	0.003	0.000	0.000	0.000	0.000
57	A	90	GLU	-1	-0.866	-0.897	44.166	-0.086	-0.086	0.000	0.000	0.000	0.000
58	A	91	PRO	0	0.153	0.077	44.252	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	92	ALA	0	-0.011	-0.026	47.799	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	SER	0	-0.004	0.002	49.782	0.001	0.001	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.828	-0.899	45.622	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	95	ARG	1	0.852	0.921	46.856	0.076	0.076	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.003	0.009	46.442	0.004	0.004	0.000	0.000	0.000	0.000
64	A	97	GLN	0	-0.076	-0.031	44.821	0.002	0.002	0.000	0.000	0.000	0.000
65	A	98	ALA	0	0.000	-0.006	41.962	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	99	ILE	0	0.014	0.005	37.259	0.003	0.003	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.048	-0.002	37.000	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.012	0.037	29.311	0.002	0.002	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.891	0.934	33.534	0.124	0.124	0.000	0.000	0.000	0.000
70	A	103	GLY	0	0.017	0.008	30.064	0.005	0.005	0.000	0.000	0.000	0.000
71	A	104	ARG	1	0.824	0.890	23.956	0.246	0.246	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.873	-0.903	31.336	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	106	LEU	0	0.000	0.006	33.910	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	TRP	0	-0.009	-0.021	37.202	0.011	0.011	0.000	0.000	0.000	0.000
75	A	108	VAL	0	0.042	0.013	40.463	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	109	PHE	0	-0.016	-0.020	41.851	0.006	0.006	0.000	0.000	0.000	0.000
77	A	110	MET	0	0.063	0.027	45.811	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.068	0.028	48.630	0.002	0.002	0.000	0.000	0.000	0.000
79	A	112	SER	0	-0.034	-0.001	52.044	0.002	0.002	0.000	0.000	0.000	0.000
80	A	113	VAL	0	-0.031	-0.018	49.354	0.002	0.002	0.000	0.000	0.000	0.000
81	A	114	SER	0	0.001	0.001	51.774	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	GLN	0	-0.056	-0.032	48.947	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	116	PRO	0	-0.011	0.011	44.245	0.000	0.000	0.000	0.000	0.000	0.000
84	A	117	ILE	0	0.008	-0.002	43.897	0.002	0.002	0.000	0.000	0.000	0.000
85	A	118	ARG	1	0.784	0.880	36.871	0.118	0.118	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.040	0.033	39.471	0.004	0.004	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.010	-0.025	35.096	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	121	LEU	0	0.066	0.021	29.420	0.002	0.002	0.000	0.000	0.000	0.000
89	A	122	SER	0	0.033	0.022	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	123	GLN	0	-0.037	0.003	33.241	0.004	0.004	0.000	0.000	0.000	0.000
91	A	124	ARG	1	0.882	0.932	35.920	0.111	0.111	0.000	0.000	0.000	0.000
92	A	125	LEU	0	-0.026	0.005	35.972	0.004	0.004	0.000	0.000	0.000	0.000
93	A	126	THR	0	-0.001	-0.009	37.998	0.007	0.007	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.052	0.047	37.946	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	128	GLN	0	-0.020	-0.026	34.438	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	129	VAL	0	-0.018	0.003	32.925	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	130	ALA	0	-0.001	-0.002	31.757	0.010	0.010	0.000	0.000	0.000	0.000
98	A	131	ASN	0	0.012	-0.019	33.312	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	132	GLY	0	-0.003	-0.018	30.329	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.755	-0.844	28.882	-0.212	-0.212	0.000	0.000	0.000	0.000
101	A	134	ILE	0	-0.048	-0.022	29.573	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	135	ALA	0	-0.014	-0.002	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.756	0.850	26.037	0.245	0.245	0.000	0.000	0.000	0.000
104	A	137	ALA	0	-0.020	0.005	24.732	0.004	0.004	0.000	0.000	0.000	0.000
105	A	138	ASN	0	-0.003	-0.006	20.351	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	139	PHE	0	-0.011	-0.012	18.974	0.039	0.039	0.000	0.000	0.000	0.000
107	A	140	THR	0	-0.001	-0.035	15.909	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	141	GLY	0	-0.033	-0.008	18.252	0.041	0.041	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.806	-0.885	20.204	-0.243	-0.243	0.000	0.000	0.000	0.000
110	A	143	TYR	0	-0.004	-0.011	19.322	0.045	0.045	0.000	0.000	0.000	0.000
111	A	144	HIS	0	0.004	0.015	13.793	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	145	PRO	0	-0.018	0.001	12.601	0.049	0.049	0.000	0.000	0.000	0.000
113	A	146	GLN	0	-0.009	-0.016	12.099	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	147	LEU	0	-0.012	0.003	9.045	0.014	0.014	0.000	0.000	0.000	0.000
115	A	148	LEU	0	-0.068	-0.021	12.059	0.070	0.070	0.000	0.000	0.000	0.000
116	A	149	ARG	1	0.810	0.871	14.600	0.252	0.252	0.000	0.000	0.000	0.000
117	A	150	ASN	0	0.071	0.031	10.421	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	151	GLU	-1	-0.791	-0.874	14.648	-0.150	-0.150	0.000	0.000	0.000	0.000
119	A	152	SER	0	0.025	0.001	17.726	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	153	ILE	0	-0.095	-0.042	19.788	0.011	0.011	0.000	0.000	0.000	0.000
121	A	154	ASP	-1	-0.944	-0.986	22.507	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	155	ASP	-1	-0.955	-0.966	21.630	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	156	GLU	-1	-0.880	-0.920	18.111	-0.238	-0.238	0.000	0.000	0.000	0.000
124	A	157	ASP	-1	-0.860	-0.906	14.750	-0.124	-0.124	0.000	0.000	0.000	0.000
125	A	158	TYR	0	-0.060	-0.042	15.278	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	159	TYR	0	0.041	0.018	8.087	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	160	VAL	0	-0.018	-0.002	13.283	0.008	0.008	0.000	0.000	0.000	0.000
128	A	161	LEU	0	0.010	-0.004	11.282	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	162	GLU	-1	-0.785	-0.903	15.044	-0.184	-0.184	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.029	-0.012	16.221	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	164	THR	0	-0.008	-0.009	18.747	0.055	0.055	0.000	0.000	0.000	0.000
132	A	165	GLY	0	-0.001	-0.001	20.977	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	166	ILE	0	-0.021	-0.012	19.968	0.017	0.017	0.000	0.000	0.000	0.000
134	A	167	ASP	-1	-0.779	-0.866	23.512	-0.181	-0.181	0.000	0.000	0.000	0.000
135	A	168	ARG	1	0.936	0.956	27.346	0.124	0.124	0.000	0.000	0.000	0.000
136	A	169	SER	0	-0.109	-0.067	29.822	0.007	0.007	0.000	0.000	0.000	0.000
137	A	170	VAL	0	0.012	0.028	25.047	0.000	0.000	0.000	0.000	0.000	0.000
138	A	171	THR	0	-0.036	-0.024	27.691	0.012	0.012	0.000	0.000	0.000	0.000
139	A	172	TYR	0	-0.020	-0.052	25.885	0.021	0.021	0.000	0.000	0.000	0.000
140	A	173	GLN	0	-0.050	-0.044	26.133	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.862	0.928	22.142	0.206	0.206	0.000	0.000	0.000	0.000
142	A	175	VAL	0	-0.013	0.005	21.655	0.020	0.020	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.069	-0.004	19.402	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	177	LEU	0	0.025	0.007	17.057	0.026	0.026	0.000	0.000	0.000	0.000
145	A	178	TRP	0	-0.048	-0.029	17.001	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	179	VAL	0	-0.025	-0.017	13.543	0.011	0.011	0.000	0.000	0.000	0.000
147	A	180	ASN	0	0.004	0.003	14.602	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	181	GLN	0	0.000	-0.019	11.131	-0.117	-0.117	0.000	0.000	0.000	0.000
149	A	182	SER	0	-0.034	-0.013	11.256	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	183	ASN	0	-0.003	-0.025	13.237	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	184	PHE	0	0.007	-0.002	7.690	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.974	1.006	13.793	0.294	0.294	0.000	0.000	0.000	0.000
153	A	186	PRO	0	-0.022	0.003	17.490	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	187	TYR	0	0.016	0.006	19.204	0.035	0.035	0.000	0.000	0.000	0.000
155	A	188	LYS	1	0.890	0.934	21.225	0.232	0.232	0.000	0.000	0.000	0.000
156	A	189	ALA	0	-0.040	-0.014	21.462	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	190	GLU	-1	-0.807	-0.885	23.262	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	191	PHE	0	0.001	-0.002	24.344	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	192	TYR	0	-0.009	-0.028	24.327	0.025	0.025	0.000	0.000	0.000	0.000
160	A	193	SER	0	0.004	0.003	28.103	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.020	-0.008	29.503	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	195	SER	0	-0.034	-0.014	30.844	0.000	0.000	0.000	0.000	0.000	0.000
163	A	196	GLY	0	0.030	0.015	28.372	0.007	0.007	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.860	0.934	29.323	0.104	0.104	0.000	0.000	0.000	0.000
165	A	198	LEU	0	0.053	0.031	27.636	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	199	LEU	0	-0.055	-0.034	30.215	0.011	0.011	0.000	0.000	0.000	0.000
167	A	200	LYS	1	0.866	0.932	29.827	0.184	0.184	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.022	-0.001	27.809	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	202	SER	0	-0.010	-0.004	26.104	0.004	0.004	0.000	0.000	0.000	0.000
170	A	203	ARG	1	0.871	0.912	25.956	0.135	0.135	0.000	0.000	0.000	0.000
171	A	204	TYR	0	-0.015	-0.004	22.938	0.004	0.004	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.789	-0.899	25.477	-0.151	-0.151	0.000	0.000	0.000	0.000
173	A	206	ASN	0	-0.016	-0.017	27.625	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	207	PHE	0	0.006	0.001	21.807	0.000	0.000	0.000	0.000	0.000	0.000
175	A	208	ASP	-1	-0.867	-0.933	26.460	-0.142	-0.142	0.000	0.000	0.000	0.000
176	A	209	ASN	0	-0.028	-0.014	25.345	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	210	ILE	0	0.012	-0.001	25.366	0.016	0.016	0.000	0.000	0.000	0.000
178	A	211	LEU	0	-0.039	-0.026	24.832	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	212	GLY	0	0.019	0.010	22.105	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	213	GLU	-1	-0.864	-0.918	17.275	-0.467	-0.467	0.000	0.000	0.000	0.000
181	A	214	MET	0	-0.072	-0.019	20.977	0.039	0.039	0.000	0.000	0.000	0.000
182	A	215	ARG	1	0.828	0.889	20.910	0.307	0.307	0.000	0.000	0.000	0.000
183	A	216	PRO	0	-0.051	-0.002	22.825	0.022	0.022	0.000	0.000	0.000	0.000
184	A	217	THR	0	-0.017	-0.023	25.821	0.004	0.004	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.865	0.902	29.013	0.145	0.145	0.000	0.000	0.000	0.000
186	A	219	ILE	0	-0.042	-0.011	26.376	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.050	-0.010	29.611	0.013	0.013	0.000	0.000	0.000	0.000
188	A	221	MET	0	-0.022	-0.012	28.783	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.865	-0.921	31.759	-0.121	-0.121	0.000	0.000	0.000	0.000
190	A	223	ASP	-1	-0.759	-0.858	32.826	-0.116	-0.116	0.000	0.000	0.000	0.000
191	A	224	ALA	0	-0.034	-0.010	32.034	0.002	0.002	0.000	0.000	0.000	0.000
192	A	225	LEU	0	-0.101	-0.048	34.176	0.007	0.007	0.000	0.000	0.000	0.000
193	A	226	LYS	1	0.926	0.941	37.446	0.073	0.073	0.000	0.000	0.000	0.000
194	A	227	SER	0	-0.052	-0.044	39.447	0.004	0.004	0.000	0.000	0.000	0.000
195	A	228	GLY	0	0.028	0.015	40.221	0.003	0.003	0.000	0.000	0.000	0.000
196	A	229	GLU	-1	-0.890	-0.932	39.113	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	230	VAL	0	0.008	-0.004	35.223	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	231	SER	0	-0.020	-0.022	35.297	0.005	0.005	0.000	0.000	0.000	0.000
199	A	232	VAL	0	-0.020	-0.012	34.487	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	233	LEU	0	-0.032	-0.017	31.230	0.005	0.005	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.778	-0.851	32.588	-0.138	-0.138	0.000	0.000	0.000	0.000
202	A	235	TYR	0	-0.005	-0.001	30.132	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	236	SER	0	0.003	-0.009	32.689	0.005	0.005	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.846	-0.925	34.414	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	238	MET	0	0.005	0.022	26.863	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	239	LYS	1	0.821	0.906	31.178	0.128	0.128	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.041	0.022	26.353	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	241	ARG	1	0.866	0.916	30.429	0.142	0.142	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.855	-0.925	31.907	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	243	LEU	0	-0.060	-0.025	31.559	0.010	0.010	0.000	0.000	0.000	0.000
211	A	244	PRO	0	0.040	0.014	33.502	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.811	-0.926	34.133	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	246	LYS	1	0.868	0.927	35.497	0.111	0.111	0.000	0.000	0.000	0.000
214	A	247	ILE	0	0.005	0.013	36.376	0.007	0.007	0.000	0.000	0.000	0.000
215	A	248	PHE	0	0.006	0.025	33.576	0.002	0.002	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.029	-0.027	37.968	0.001	0.001	0.000	0.000	0.000	0.000
217	A	250	LYS	1	0.933	0.962	41.327	0.093	0.093	0.000	0.000	0.000	0.000
218	A	251	ASP	-1	-0.910	-0.950	44.213	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	252	TYR	0	0.007	0.018	40.552	0.002	0.002	0.000	0.000	0.000	0.000
220	A	253	LEU	0	0.002	-0.003	40.558	0.000	0.000	0.000	0.000	0.000	0.000
221	A	254	LYS	1	0.924	0.977	44.937	0.073	0.073	0.000	0.000	0.000	0.000
222	A	255	ARG	1	0.890	0.941	43.092	0.097	0.097	0.000	0.000	0.000	0.000
223	A	256	LEU	0	0.010	-0.003	49.967	0.000	0.000	0.000	0.000	0.000	0.000
224	A	257	GLU	-1	-0.975	-0.967	48.355	-0.080	-0.080	0.000	0.000	0.000	0.000

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