FMO DATABASE

FMODB ID: G5121

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2870621.25679
FMO2-HF: Nuclear repulsion	2780582.457457
FMO2-HF: Total energy	-90038.799333
FMO2-MP2: Total energy	-90302.828213

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.
-1.896	0.765	0.042	-1.384	-1.319	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 : 0.018 / q_NPA : 0.008

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	0.019	0.014	3.351	-1.264	1.397	0.042	-1.384	-1.319	0.005
4	A	37	ALA	0	0.055	0.011	5.699	0.238	0.238	0.000	0.000	0.000	0.000
5	A	38	GLN	0	0.035	0.007	9.166	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	39	SER	0	0.002	0.015	6.806	-0.269	-0.269	0.000	0.000	0.000	0.000
7	A	40	ILE	0	-0.022	-0.009	7.941	0.202	0.202	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.012	-0.010	10.380	0.193	0.193	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.911	-0.955	10.892	-1.174	-1.174	0.000	0.000	0.000	0.000
10	A	43	LYS	1	0.948	0.978	7.724	1.697	1.697	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.029	0.016	13.283	0.123	0.123	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.757	-0.881	16.053	-0.458	-0.458	0.000	0.000	0.000	0.000
13	A	46	GLU	-1	-0.952	-0.975	13.941	-0.703	-0.703	0.000	0.000	0.000	0.000
14	A	47	ILE	0	0.010	0.026	15.764	0.073	0.073	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.865	0.932	19.094	0.333	0.333	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.060	-0.044	21.446	0.052	0.052	0.000	0.000	0.000	0.000
17	A	50	PRO	0	0.035	0.017	21.433	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	51	GLN	0	-0.056	-0.028	18.195	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	52	ASP	-1	-0.864	-0.937	21.594	-0.236	-0.236	0.000	0.000	0.000	0.000
20	A	53	SER	0	-0.066	-0.023	24.964	0.005	0.005	0.000	0.000	0.000	0.000
21	A	54	PHE	0	-0.006	-0.012	26.057	0.012	0.012	0.000	0.000	0.000	0.000
22	A	55	GLN	0	-0.014	0.001	30.178	0.008	0.008	0.000	0.000	0.000	0.000
23	A	56	VAL	0	-0.010	-0.001	30.793	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	57	ASN	0	-0.011	0.004	33.290	0.005	0.005	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.026	0.011	33.215	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	59	ALA	0	-0.037	-0.014	35.740	0.009	0.009	0.000	0.000	0.000	0.000
27	A	60	ILE	0	0.023	0.001	35.741	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	61	ARG	1	0.940	0.972	38.126	0.111	0.111	0.000	0.000	0.000	0.000
29	A	62	THR	0	0.095	0.057	39.044	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.004	0.012	40.620	0.005	0.005	0.000	0.000	0.000	0.000
31	A	64	ALA	0	0.038	0.020	41.175	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	65	PRO	0	-0.074	-0.053	42.804	0.002	0.002	0.000	0.000	0.000	0.000
33	A	66	ASP	-1	-0.896	-0.918	45.802	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	67	HIS	0	-0.077	-0.047	46.321	0.005	0.005	0.000	0.000	0.000	0.000
35	A	68	ALA	0	-0.011	0.000	45.382	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.915	-0.955	43.004	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.913	-0.948	45.726	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.114	-0.068	41.521	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	72	TYR	0	0.037	0.018	40.906	0.001	0.001	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.850	0.926	40.119	0.094	0.094	0.000	0.000	0.000	0.000
41	A	74	TYR	0	0.041	0.018	37.289	0.004	0.004	0.000	0.000	0.000	0.000
42	A	75	GLN	0	-0.005	0.002	37.506	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	76	VAL	0	-0.007	-0.006	32.106	0.003	0.003	0.000	0.000	0.000	0.000
44	A	77	LEU	0	-0.054	-0.022	33.816	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	78	SER	0	0.040	0.005	27.886	0.000	0.000	0.000	0.000	0.000	0.000
46	A	79	LYS	1	0.908	0.953	28.548	0.179	0.179	0.000	0.000	0.000	0.000
47	A	80	GLY	0	0.104	0.053	24.994	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	81	ASN	0	0.012	-0.013	23.117	0.023	0.023	0.000	0.000	0.000	0.000
49	A	82	GLU	-1	-0.946	-0.964	26.223	-0.212	-0.212	0.000	0.000	0.000	0.000
50	A	83	ASN	0	-0.021	-0.019	28.459	0.026	0.026	0.000	0.000	0.000	0.000
51	A	84	SER	0	0.008	-0.001	30.780	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	85	ILE	0	-0.023	-0.014	33.051	0.011	0.011	0.000	0.000	0.000	0.000
53	A	86	VAL	0	0.018	0.024	34.845	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	87	MET	0	-0.022	-0.016	37.408	0.009	0.009	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.001	0.024	40.739	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	89	THR	0	-0.015	-0.026	42.390	0.005	0.005	0.000	0.000	0.000	0.000
57	A	90	GLU	-1	-0.909	-0.940	44.171	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	91	PRO	0	0.166	0.079	44.252	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	92	ALA	0	-0.026	-0.031	47.799	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	SER	0	-0.017	-0.002	49.896	0.001	0.001	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.875	-0.942	45.879	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	95	ARG	1	0.846	0.908	46.866	0.075	0.075	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.010	0.011	46.460	0.004	0.004	0.000	0.000	0.000	0.000
64	A	97	GLN	0	-0.042	-0.010	44.408	0.003	0.003	0.000	0.000	0.000	0.000
65	A	98	ALA	0	0.004	-0.007	41.883	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	99	ILE	0	0.009	0.002	37.224	0.003	0.003	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.041	0.000	37.046	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.008	0.028	29.273	0.003	0.003	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.945	0.977	33.544	0.121	0.121	0.000	0.000	0.000	0.000
70	A	103	GLY	0	0.037	0.017	30.047	0.005	0.005	0.000	0.000	0.000	0.000
71	A	104	ARG	1	0.874	0.916	24.512	0.240	0.240	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.915	-0.923	31.287	-0.134	-0.134	0.000	0.000	0.000	0.000
73	A	106	LEU	0	0.012	0.006	33.922	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	TRP	0	-0.044	-0.042	37.150	0.009	0.009	0.000	0.000	0.000	0.000
75	A	108	VAL	0	0.040	0.013	40.419	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	109	PHE	0	-0.014	-0.020	41.810	0.006	0.006	0.000	0.000	0.000	0.000
77	A	110	MET	0	0.068	0.030	45.791	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.068	0.030	48.584	0.002	0.002	0.000	0.000	0.000	0.000
79	A	112	SER	0	-0.031	-0.003	51.988	0.002	0.002	0.000	0.000	0.000	0.000
80	A	113	VAL	0	-0.030	-0.015	49.321	0.002	0.002	0.000	0.000	0.000	0.000
81	A	114	SER	0	0.006	-0.001	51.754	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	GLN	0	-0.067	-0.033	48.922	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	116	PRO	0	-0.007	0.015	44.201	0.000	0.000	0.000	0.000	0.000	0.000
84	A	117	ILE	0	0.011	0.002	43.695	0.002	0.002	0.000	0.000	0.000	0.000
85	A	118	ARG	1	0.836	0.898	37.114	0.118	0.118	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.039	0.038	39.454	0.004	0.004	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.007	-0.017	35.093	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	121	LEU	0	0.069	0.026	29.365	0.002	0.002	0.000	0.000	0.000	0.000
89	A	122	SER	0	0.010	0.013	32.096	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	123	GLN	0	-0.027	0.001	33.169	0.004	0.004	0.000	0.000	0.000	0.000
91	A	124	ARG	1	0.948	0.976	35.845	0.111	0.111	0.000	0.000	0.000	0.000
92	A	125	LEU	0	-0.022	0.009	35.888	0.004	0.004	0.000	0.000	0.000	0.000
93	A	126	THR	0	0.005	-0.008	37.920	0.007	0.007	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.042	0.042	37.866	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	128	GLN	0	-0.059	-0.052	34.283	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	129	VAL	0	-0.019	0.002	32.946	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	130	ALA	0	-0.012	-0.011	31.694	0.010	0.010	0.000	0.000	0.000	0.000
98	A	131	ASN	0	0.013	-0.017	33.235	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	132	GLY	0	-0.010	-0.024	30.271	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.774	-0.860	28.865	-0.216	-0.216	0.000	0.000	0.000	0.000
101	A	134	ILE	0	-0.047	-0.023	29.573	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	135	ALA	0	-0.025	-0.009	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.741	0.829	25.936	0.248	0.248	0.000	0.000	0.000	0.000
104	A	137	ALA	0	-0.004	0.012	24.721	0.004	0.004	0.000	0.000	0.000	0.000
105	A	138	ASN	0	0.018	0.007	20.326	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	139	PHE	0	0.001	-0.002	18.921	0.041	0.041	0.000	0.000	0.000	0.000
107	A	140	THR	0	0.004	-0.024	16.073	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	141	GLY	0	-0.036	-0.011	18.200	0.042	0.042	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.792	-0.865	20.156	-0.249	-0.249	0.000	0.000	0.000	0.000
110	A	143	TYR	0	-0.010	-0.008	19.139	0.047	0.047	0.000	0.000	0.000	0.000
111	A	144	HIS	0	-0.008	0.005	14.179	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	145	PRO	0	-0.018	0.000	12.543	0.049	0.049	0.000	0.000	0.000	0.000
113	A	146	GLN	0	-0.006	-0.011	12.040	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	147	LEU	0	-0.021	-0.003	9.032	0.012	0.012	0.000	0.000	0.000	0.000
115	A	148	LEU	0	-0.051	-0.012	11.991	0.068	0.068	0.000	0.000	0.000	0.000
116	A	149	ARG	1	0.815	0.868	14.537	0.257	0.257	0.000	0.000	0.000	0.000
117	A	150	ASN	0	0.061	0.025	10.406	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	151	GLU	-1	-0.792	-0.874	14.582	-0.154	-0.154	0.000	0.000	0.000	0.000
119	A	152	SER	0	0.041	0.028	17.657	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	153	ILE	0	-0.105	-0.051	19.724	0.011	0.011	0.000	0.000	0.000	0.000
121	A	154	ASP	-1	-0.932	-0.977	22.491	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	155	ASP	-1	-0.979	-0.979	21.576	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	156	GLU	-1	-0.872	-0.915	18.673	-0.212	-0.212	0.000	0.000	0.000	0.000
124	A	157	ASP	-1	-0.894	-0.945	14.604	-0.129	-0.129	0.000	0.000	0.000	0.000
125	A	158	TYR	0	-0.059	-0.039	15.270	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	159	TYR	0	0.050	0.016	7.887	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	160	VAL	0	-0.026	-0.006	13.204	0.008	0.008	0.000	0.000	0.000	0.000
128	A	161	LEU	0	-0.001	-0.010	11.289	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	162	GLU	-1	-0.913	-0.971	14.967	-0.200	-0.200	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.036	-0.018	16.266	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	164	THR	0	-0.001	-0.007	18.677	0.055	0.055	0.000	0.000	0.000	0.000
132	A	165	GLY	0	-0.011	-0.007	20.914	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	166	ILE	0	-0.008	-0.006	20.074	0.015	0.015	0.000	0.000	0.000	0.000
134	A	167	ASP	-1	-0.822	-0.918	23.458	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	168	ARG	1	0.932	0.945	27.292	0.126	0.126	0.000	0.000	0.000	0.000
136	A	169	SER	0	-0.094	-0.033	29.813	0.007	0.007	0.000	0.000	0.000	0.000
137	A	170	VAL	0	0.002	0.028	25.138	0.001	0.001	0.000	0.000	0.000	0.000
138	A	171	THR	0	-0.019	-0.023	27.657	0.014	0.014	0.000	0.000	0.000	0.000
139	A	172	TYR	0	-0.011	-0.035	25.749	0.023	0.023	0.000	0.000	0.000	0.000
140	A	173	GLN	0	-0.052	-0.043	26.064	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.982	1.006	22.348	0.192	0.192	0.000	0.000	0.000	0.000
142	A	175	VAL	0	-0.012	0.006	21.499	0.021	0.021	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.053	-0.002	19.337	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	177	LEU	0	0.025	0.008	16.768	0.027	0.027	0.000	0.000	0.000	0.000
145	A	178	TRP	0	-0.071	-0.037	16.919	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	179	VAL	0	-0.015	-0.013	13.511	0.013	0.013	0.000	0.000	0.000	0.000
147	A	180	ASN	0	-0.003	0.009	14.586	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	181	GLN	0	0.007	-0.016	11.136	-0.102	-0.102	0.000	0.000	0.000	0.000
149	A	182	SER	0	-0.028	-0.006	11.247	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	183	ASN	0	0.003	-0.026	13.234	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	184	PHE	0	0.020	0.000	7.891	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.969	1.001	13.785	0.298	0.298	0.000	0.000	0.000	0.000
153	A	186	PRO	0	-0.014	0.011	17.478	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	187	TYR	0	0.021	0.004	19.191	0.037	0.037	0.000	0.000	0.000	0.000
155	A	188	LYS	1	0.956	0.971	21.166	0.229	0.229	0.000	0.000	0.000	0.000
156	A	189	ALA	0	-0.040	-0.013	21.379	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	190	GLU	-1	-0.849	-0.903	23.182	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	191	PHE	0	-0.009	-0.003	24.266	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	192	TYR	0	-0.012	-0.036	24.345	0.026	0.026	0.000	0.000	0.000	0.000
160	A	193	SER	0	0.001	-0.005	28.029	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.018	-0.006	29.434	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	195	SER	0	-0.046	-0.019	30.782	0.000	0.000	0.000	0.000	0.000	0.000
163	A	196	GLY	0	0.029	0.009	28.305	0.007	0.007	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.877	0.946	29.256	0.104	0.104	0.000	0.000	0.000	0.000
165	A	198	LEU	0	0.055	0.031	27.613	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	199	LEU	0	-0.068	-0.044	30.137	0.011	0.011	0.000	0.000	0.000	0.000
167	A	200	LYS	1	0.883	0.948	29.949	0.182	0.182	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.006	0.011	27.781	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	202	SER	0	-0.008	-0.003	25.738	0.006	0.006	0.000	0.000	0.000	0.000
170	A	203	ARG	1	0.950	0.977	25.945	0.138	0.138	0.000	0.000	0.000	0.000
171	A	204	TYR	0	0.000	0.000	22.719	0.003	0.003	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.849	-0.944	25.465	-0.155	-0.155	0.000	0.000	0.000	0.000
173	A	206	ASN	0	-0.012	-0.016	27.615	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	207	PHE	0	-0.006	-0.009	21.586	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	208	ASP	-1	-0.882	-0.942	26.455	-0.143	-0.143	0.000	0.000	0.000	0.000
176	A	209	ASN	0	-0.014	-0.007	25.129	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	210	ILE	0	0.014	0.003	25.381	0.016	0.016	0.000	0.000	0.000	0.000
178	A	211	LEU	0	-0.049	-0.030	24.847	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	212	GLY	0	0.025	0.015	22.118	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	213	GLU	-1	-0.885	-0.918	17.757	-0.476	-0.476	0.000	0.000	0.000	0.000
181	A	214	MET	0	-0.070	-0.022	21.002	0.038	0.038	0.000	0.000	0.000	0.000
182	A	215	ARG	1	0.834	0.896	21.088	0.304	0.304	0.000	0.000	0.000	0.000
183	A	216	PRO	0	-0.058	-0.003	22.791	0.023	0.023	0.000	0.000	0.000	0.000
184	A	217	THR	0	-0.017	-0.019	25.813	0.004	0.004	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.864	0.913	29.010	0.146	0.146	0.000	0.000	0.000	0.000
186	A	219	ILE	0	-0.042	-0.015	26.440	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.064	-0.017	29.598	0.014	0.014	0.000	0.000	0.000	0.000
188	A	221	MET	0	-0.018	-0.012	28.733	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.930	-0.957	31.683	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	223	ASP	-1	-0.749	-0.859	32.744	-0.118	-0.118	0.000	0.000	0.000	0.000
191	A	224	ALA	0	-0.027	-0.006	31.971	0.002	0.002	0.000	0.000	0.000	0.000
192	A	225	LEU	0	-0.099	-0.050	34.096	0.008	0.008	0.000	0.000	0.000	0.000
193	A	226	LYS	1	0.924	0.938	37.368	0.074	0.074	0.000	0.000	0.000	0.000
194	A	227	SER	0	-0.049	-0.036	39.415	0.004	0.004	0.000	0.000	0.000	0.000
195	A	228	GLY	0	0.036	0.020	40.133	0.003	0.003	0.000	0.000	0.000	0.000
196	A	229	GLU	-1	-0.903	-0.942	39.127	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	230	VAL	0	0.007	-0.002	35.209	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	231	SER	0	-0.031	-0.029	35.209	0.005	0.005	0.000	0.000	0.000	0.000
199	A	232	VAL	0	-0.024	-0.014	34.467	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	233	LEU	0	-0.031	-0.016	31.447	0.006	0.006	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.800	-0.883	32.578	-0.143	-0.143	0.000	0.000	0.000	0.000
202	A	235	TYR	0	0.002	0.001	30.121	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	SER	0	-0.009	-0.019	32.707	0.005	0.005	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.833	-0.930	34.431	-0.128	-0.128	0.000	0.000	0.000	0.000
205	A	238	MET	0	-0.013	0.014	26.951	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	239	LYS	1	0.840	0.927	31.125	0.127	0.127	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.054	0.025	26.366	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	241	ARG	1	0.870	0.925	30.450	0.142	0.142	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.862	-0.927	31.930	-0.153	-0.153	0.000	0.000	0.000	0.000
210	A	243	LEU	0	-0.034	-0.010	31.503	0.011	0.011	0.000	0.000	0.000	0.000
211	A	244	PRO	0	0.043	0.012	33.480	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.890	-0.961	34.202	-0.141	-0.141	0.000	0.000	0.000	0.000
213	A	246	LYS	1	0.948	0.961	35.477	0.104	0.104	0.000	0.000	0.000	0.000
214	A	247	ILE	0	0.002	0.015	36.360	0.007	0.007	0.000	0.000	0.000	0.000
215	A	248	PHE	0	0.001	0.016	33.574	0.002	0.002	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.041	-0.027	37.947	0.002	0.002	0.000	0.000	0.000	0.000
217	A	250	LYS	1	0.929	0.951	41.307	0.093	0.093	0.000	0.000	0.000	0.000
218	A	251	ASP	-1	-0.898	-0.938	44.193	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	252	TYR	0	-0.030	-0.005	40.711	0.002	0.002	0.000	0.000	0.000	0.000
220	A	253	LEU	0	0.003	-0.009	40.529	0.000	0.000	0.000	0.000	0.000	0.000
221	A	254	LYS	1	0.935	0.985	44.915	0.073	0.073	0.000	0.000	0.000	0.000
222	A	255	ARG	1	0.897	0.949	43.401	0.097	0.097	0.000	0.000	0.000	0.000
223	A	256	LEU	0	0.012	-0.002	49.944	0.000	0.000	0.000	0.000	0.000	0.000
224	A	257	GLU	-1	-0.980	-0.968	48.928	-0.079	-0.079	0.000	0.000	0.000	0.000

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