FMO DATABASE

FMODB ID: NN4GQ

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	OptAll
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	-2875665.33862
FMO2-HF: Nuclear repulsion	2785624.6986
FMO2-HF: Total energy	-90040.64002
FMO2-MP2: Total energy	-90304.643331

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.
-1.57	0.324	0.003	-0.963	-0.934	0.004

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 : 0.004

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	0.010	0.008	3.687	-0.523	1.371	0.003	-0.963	-0.934	0.004
4	A	37	ALA	0	0.044	0.021	6.097	0.249	0.249	0.000	0.000	0.000	0.000
5	A	38	GLN	0	0.002	-0.001	9.551	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	39	SER	0	0.026	0.017	7.150	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	40	ILE	0	0.001	-0.007	8.452	0.216	0.216	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.010	-0.004	10.933	0.180	0.180	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.910	-0.964	10.954	-1.260	-1.260	0.000	0.000	0.000	0.000
10	A	43	LYS	1	0.860	0.914	9.556	1.145	1.145	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.043	0.028	13.734	0.111	0.111	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.724	-0.857	16.574	-0.425	-0.425	0.000	0.000	0.000	0.000
13	A	46	GLU	-1	-0.887	-0.929	13.838	-0.716	-0.716	0.000	0.000	0.000	0.000
14	A	47	ILE	0	0.015	0.041	16.061	0.065	0.065	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.867	0.939	19.348	0.315	0.315	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.044	-0.040	21.651	0.048	0.048	0.000	0.000	0.000	0.000
17	A	50	PRO	0	0.019	0.006	21.609	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	51	GLN	0	-0.016	0.000	18.261	0.007	0.007	0.000	0.000	0.000	0.000
19	A	52	ASP	-1	-0.857	-0.924	21.613	-0.219	-0.219	0.000	0.000	0.000	0.000
20	A	53	SER	0	-0.073	-0.036	24.964	0.002	0.002	0.000	0.000	0.000	0.000
21	A	54	PHE	0	-0.007	-0.009	25.937	0.010	0.010	0.000	0.000	0.000	0.000
22	A	55	GLN	0	-0.014	0.002	30.231	0.007	0.007	0.000	0.000	0.000	0.000
23	A	56	VAL	0	-0.009	-0.006	30.724	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	57	ASN	0	0.017	0.015	33.188	0.003	0.003	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.001	0.001	33.409	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	59	ALA	0	-0.011	-0.014	36.025	0.008	0.008	0.000	0.000	0.000	0.000
27	A	60	ILE	0	-0.005	-0.003	35.638	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	61	ARG	1	0.857	0.921	38.327	0.113	0.113	0.000	0.000	0.000	0.000
29	A	62	THR	0	0.065	0.036	39.309	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	63	ALA	0	0.009	0.020	41.142	0.005	0.005	0.000	0.000	0.000	0.000
31	A	64	ALA	0	0.032	0.030	41.638	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	65	PRO	0	-0.050	-0.034	43.490	0.002	0.002	0.000	0.000	0.000	0.000
33	A	66	ASP	-1	-0.915	-0.949	46.403	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	67	HIS	0	-0.108	-0.064	47.250	0.005	0.005	0.000	0.000	0.000	0.000
35	A	68	ALA	0	-0.009	-0.011	45.863	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.879	-0.921	43.840	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.915	-0.956	45.984	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.110	-0.060	41.967	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	72	TYR	0	0.024	-0.010	41.098	0.001	0.001	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.796	0.872	40.450	0.088	0.088	0.000	0.000	0.000	0.000
41	A	74	TYR	0	0.065	0.034	37.636	0.003	0.003	0.000	0.000	0.000	0.000
42	A	75	GLN	0	-0.008	0.007	37.865	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	76	VAL	0	-0.001	-0.003	32.358	0.002	0.002	0.000	0.000	0.000	0.000
44	A	77	LEU	0	-0.034	-0.016	33.672	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	78	SER	0	0.030	0.004	28.243	0.000	0.000	0.000	0.000	0.000	0.000
46	A	79	LYS	1	0.882	0.929	28.387	0.189	0.189	0.000	0.000	0.000	0.000
47	A	80	GLY	0	0.074	0.031	24.858	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	81	ASN	0	0.004	-0.018	23.933	0.015	0.015	0.000	0.000	0.000	0.000
49	A	82	GLU	-1	-0.827	-0.871	26.173	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	83	ASN	0	-0.070	-0.067	28.440	0.024	0.024	0.000	0.000	0.000	0.000
51	A	84	SER	0	-0.014	-0.021	30.720	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	85	ILE	0	-0.016	-0.014	33.018	0.009	0.009	0.000	0.000	0.000	0.000
53	A	86	VAL	0	0.007	0.014	35.182	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	87	MET	0	-0.015	-0.008	37.727	0.008	0.008	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.017	0.029	41.052	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	89	THR	0	-0.029	-0.042	42.785	0.003	0.003	0.000	0.000	0.000	0.000
57	A	90	GLU	-1	-0.836	-0.864	44.419	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	91	PRO	0	0.174	0.084	44.426	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	92	ALA	0	-0.017	-0.026	47.898	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	SER	0	-0.014	-0.008	50.206	0.001	0.001	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.848	-0.902	46.041	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	95	ARG	1	0.847	0.915	47.072	0.073	0.073	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.008	0.009	46.614	0.003	0.003	0.000	0.000	0.000	0.000
64	A	97	GLN	0	-0.062	-0.023	45.315	0.003	0.003	0.000	0.000	0.000	0.000
65	A	98	ALA	0	-0.018	-0.018	42.059	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	99	ILE	0	-0.001	0.001	37.103	0.002	0.002	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.034	0.000	36.901	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.012	0.048	29.357	0.002	0.002	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.882	0.932	33.287	0.124	0.124	0.000	0.000	0.000	0.000
70	A	103	GLY	0	0.036	0.019	30.164	0.006	0.006	0.000	0.000	0.000	0.000
71	A	104	ARG	1	0.810	0.888	23.991	0.243	0.243	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.872	-0.901	31.410	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	106	LEU	0	-0.003	0.007	34.161	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	107	TRP	0	0.018	0.000	37.394	0.011	0.011	0.000	0.000	0.000	0.000
75	A	108	VAL	0	0.019	-0.001	40.423	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	109	PHE	0	-0.040	-0.026	41.821	0.006	0.006	0.000	0.000	0.000	0.000
77	A	110	MET	0	0.072	0.035	45.888	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.060	0.022	48.659	0.002	0.002	0.000	0.000	0.000	0.000
79	A	112	SER	0	-0.027	-0.001	51.970	0.002	0.002	0.000	0.000	0.000	0.000
80	A	113	VAL	0	-0.015	-0.007	49.473	0.002	0.002	0.000	0.000	0.000	0.000
81	A	114	SER	0	0.008	0.001	51.808	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	GLN	0	-0.052	-0.044	48.644	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	116	PRO	0	-0.022	0.016	44.342	0.001	0.001	0.000	0.000	0.000	0.000
84	A	117	ILE	0	0.037	0.014	44.146	0.001	0.001	0.000	0.000	0.000	0.000
85	A	118	ARG	1	0.745	0.847	37.083	0.118	0.118	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.034	0.031	39.245	0.004	0.004	0.000	0.000	0.000	0.000
87	A	120	SER	0	0.000	-0.016	34.894	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	121	LEU	0	0.063	0.021	29.311	0.002	0.002	0.000	0.000	0.000	0.000
89	A	122	SER	0	0.039	0.029	32.160	0.001	0.001	0.000	0.000	0.000	0.000
90	A	123	GLN	0	-0.026	0.006	33.358	0.003	0.003	0.000	0.000	0.000	0.000
91	A	124	ARG	1	0.864	0.922	36.215	0.109	0.109	0.000	0.000	0.000	0.000
92	A	125	LEU	0	-0.034	0.001	36.168	0.003	0.003	0.000	0.000	0.000	0.000
93	A	126	THR	0	-0.006	-0.016	38.313	0.007	0.007	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.032	0.030	38.320	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.017	0.016	34.903	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	129	VAL	0	-0.021	0.009	33.201	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	130	ALA	0	0.010	0.005	32.203	0.009	0.009	0.000	0.000	0.000	0.000
98	A	131	ASN	0	0.007	-0.017	33.511	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	132	GLY	0	0.003	-0.022	30.614	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.763	-0.853	28.956	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	134	ILE	0	-0.063	-0.026	29.532	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	135	ALA	0	0.006	0.007	31.215	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.743	0.819	26.103	0.245	0.245	0.000	0.000	0.000	0.000
104	A	137	ALA	0	-0.024	0.011	24.414	0.004	0.004	0.000	0.000	0.000	0.000
105	A	138	ASN	0	-0.005	-0.008	20.440	0.001	0.001	0.000	0.000	0.000	0.000
106	A	139	PHE	0	-0.002	-0.006	19.297	0.038	0.038	0.000	0.000	0.000	0.000
107	A	140	THR	0	-0.017	-0.046	15.879	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	141	GLY	0	-0.008	0.000	18.406	0.032	0.032	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.792	-0.864	20.407	-0.245	-0.245	0.000	0.000	0.000	0.000
110	A	143	TYR	0	0.000	-0.013	19.807	0.043	0.043	0.000	0.000	0.000	0.000
111	A	144	HIS	0	-0.006	0.002	13.758	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	145	PRO	0	-0.015	0.008	12.999	0.052	0.052	0.000	0.000	0.000	0.000
113	A	146	GLN	0	-0.005	-0.017	12.537	-0.078	-0.078	0.000	0.000	0.000	0.000
114	A	147	LEU	0	0.003	0.005	9.335	0.023	0.023	0.000	0.000	0.000	0.000
115	A	148	LEU	0	-0.061	-0.012	12.482	0.061	0.061	0.000	0.000	0.000	0.000
116	A	149	ARG	1	0.801	0.875	14.947	0.262	0.262	0.000	0.000	0.000	0.000
117	A	150	ASN	0	0.069	0.027	11.442	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	151	GLU	-1	-0.790	-0.879	15.248	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	152	SER	0	0.016	-0.004	18.326	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	153	ILE	0	-0.121	-0.065	19.948	0.011	0.011	0.000	0.000	0.000	0.000
121	A	154	ASP	-1	-0.926	-0.963	22.890	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	155	ASP	-1	-0.959	-0.974	22.361	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	156	GLU	-1	-0.793	-0.861	18.019	-0.236	-0.236	0.000	0.000	0.000	0.000
124	A	157	ASP	-1	-0.846	-0.901	15.125	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	158	TYR	0	-0.058	-0.036	15.755	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	159	TYR	0	0.039	0.022	8.767	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	160	VAL	0	-0.030	-0.007	13.741	0.015	0.015	0.000	0.000	0.000	0.000
128	A	161	LEU	0	0.016	0.001	11.847	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	162	GLU	-1	-0.802	-0.905	15.498	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.012	-0.006	16.808	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	164	THR	0	-0.007	-0.003	19.215	0.051	0.051	0.000	0.000	0.000	0.000
132	A	165	GLY	0	-0.001	-0.006	21.163	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	166	ILE	0	-0.030	-0.014	19.758	0.016	0.016	0.000	0.000	0.000	0.000
134	A	167	ASP	-1	-0.787	-0.854	23.569	-0.189	-0.189	0.000	0.000	0.000	0.000
135	A	168	ARG	1	0.933	0.960	27.429	0.127	0.127	0.000	0.000	0.000	0.000
136	A	169	SER	0	-0.087	-0.058	29.897	0.008	0.008	0.000	0.000	0.000	0.000
137	A	170	VAL	0	-0.015	0.004	25.325	0.003	0.003	0.000	0.000	0.000	0.000
138	A	171	THR	0	-0.030	-0.020	28.084	0.010	0.010	0.000	0.000	0.000	0.000
139	A	172	TYR	0	0.002	-0.025	26.459	0.020	0.020	0.000	0.000	0.000	0.000
140	A	173	GLN	0	-0.047	-0.047	26.675	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.843	0.925	22.514	0.212	0.212	0.000	0.000	0.000	0.000
142	A	175	VAL	0	-0.007	0.007	22.273	0.020	0.020	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.057	-0.004	19.889	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	177	LEU	0	0.003	-0.009	17.684	0.025	0.025	0.000	0.000	0.000	0.000
145	A	178	TRP	0	-0.056	-0.036	17.507	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	179	VAL	0	-0.027	-0.018	14.005	0.019	0.019	0.000	0.000	0.000	0.000
147	A	180	ASN	0	0.003	-0.016	14.828	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	181	GLN	0	-0.012	-0.028	11.317	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	182	SER	0	-0.048	-0.026	11.672	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	183	ASN	0	-0.059	-0.048	14.103	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	184	PHE	0	0.011	-0.001	7.968	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.970	1.012	14.138	0.265	0.265	0.000	0.000	0.000	0.000
153	A	186	PRO	0	-0.022	0.005	17.733	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	187	TYR	0	0.013	0.005	19.567	0.030	0.030	0.000	0.000	0.000	0.000
155	A	188	LYS	1	0.871	0.925	21.786	0.227	0.227	0.000	0.000	0.000	0.000
156	A	189	ALA	0	-0.022	-0.007	22.030	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	190	GLU	-1	-0.798	-0.881	23.923	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	191	PHE	0	0.001	0.001	24.898	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	192	TYR	0	-0.022	-0.038	24.853	0.024	0.024	0.000	0.000	0.000	0.000
160	A	193	SER	0	0.038	0.008	28.490	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	194	VAL	0	-0.003	-0.016	29.794	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	195	SER	0	-0.026	-0.005	31.620	0.001	0.001	0.000	0.000	0.000	0.000
163	A	196	GLY	0	0.035	0.020	28.546	0.008	0.008	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.872	0.937	29.476	0.108	0.108	0.000	0.000	0.000	0.000
165	A	198	LEU	0	0.045	0.028	27.959	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	199	LEU	0	-0.052	-0.028	30.627	0.011	0.011	0.000	0.000	0.000	0.000
167	A	200	LYS	1	0.837	0.907	30.102	0.182	0.182	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.013	-0.002	28.334	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	202	SER	0	-0.009	-0.011	26.677	0.003	0.003	0.000	0.000	0.000	0.000
170	A	203	ARG	1	0.847	0.895	26.489	0.131	0.131	0.000	0.000	0.000	0.000
171	A	204	TYR	0	-0.012	-0.007	23.572	0.000	0.000	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.790	-0.897	25.838	-0.144	-0.144	0.000	0.000	0.000	0.000
173	A	206	ASN	0	-0.020	-0.018	28.063	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	207	PHE	0	0.006	0.010	22.272	0.001	0.001	0.000	0.000	0.000	0.000
175	A	208	ASP	-1	-0.872	-0.932	26.466	-0.133	-0.133	0.000	0.000	0.000	0.000
176	A	209	ASN	0	-0.035	-0.027	25.726	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	210	ILE	0	0.006	0.001	25.684	0.015	0.015	0.000	0.000	0.000	0.000
178	A	211	LEU	0	-0.031	-0.024	24.995	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	212	GLY	0	0.006	0.005	22.334	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	213	GLU	-1	-0.836	-0.909	17.578	-0.397	-0.397	0.000	0.000	0.000	0.000
181	A	214	MET	0	-0.075	-0.019	21.220	0.037	0.037	0.000	0.000	0.000	0.000
182	A	215	ARG	1	0.835	0.892	21.005	0.298	0.298	0.000	0.000	0.000	0.000
183	A	216	PRO	0	-0.040	-0.004	23.072	0.021	0.021	0.000	0.000	0.000	0.000
184	A	217	THR	0	-0.031	-0.029	26.091	0.004	0.004	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.838	0.895	29.194	0.140	0.140	0.000	0.000	0.000	0.000
186	A	219	ILE	0	-0.006	0.009	26.586	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.039	-0.005	29.846	0.014	0.014	0.000	0.000	0.000	0.000
188	A	221	MET	0	-0.039	-0.019	29.257	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.851	-0.906	32.247	-0.122	-0.122	0.000	0.000	0.000	0.000
190	A	223	ASP	-1	-0.712	-0.844	33.188	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	224	ALA	0	-0.028	-0.001	32.381	0.002	0.002	0.000	0.000	0.000	0.000
192	A	225	LEU	0	-0.102	-0.047	34.487	0.006	0.006	0.000	0.000	0.000	0.000
193	A	226	LYS	1	0.896	0.924	37.897	0.077	0.077	0.000	0.000	0.000	0.000
194	A	227	SER	0	-0.045	-0.029	39.905	0.003	0.003	0.000	0.000	0.000	0.000
195	A	228	GLY	0	0.019	0.012	40.790	0.004	0.004	0.000	0.000	0.000	0.000
196	A	229	GLU	-1	-0.896	-0.956	39.257	-0.105	-0.105	0.000	0.000	0.000	0.000
197	A	230	VAL	0	0.008	0.002	35.861	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	231	SER	0	-0.007	-0.022	35.661	0.005	0.005	0.000	0.000	0.000	0.000
199	A	232	VAL	0	-0.016	-0.016	34.886	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	233	LEU	0	-0.020	-0.013	31.593	0.006	0.006	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.756	-0.840	32.733	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	235	TYR	0	0.014	0.005	30.387	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	236	SER	0	-0.016	-0.018	32.773	0.004	0.004	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.818	-0.921	34.352	-0.120	-0.120	0.000	0.000	0.000	0.000
205	A	238	MET	0	0.000	0.020	27.216	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	239	LYS	1	0.808	0.899	31.214	0.122	0.122	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.043	0.023	26.203	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	241	ARG	1	0.854	0.916	30.265	0.138	0.138	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.835	-0.919	32.101	-0.145	-0.145	0.000	0.000	0.000	0.000
210	A	243	LEU	0	-0.073	-0.038	31.667	0.008	0.008	0.000	0.000	0.000	0.000
211	A	244	PRO	0	0.063	0.028	33.720	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.784	-0.892	34.324	-0.118	-0.118	0.000	0.000	0.000	0.000
213	A	246	LYS	1	0.833	0.894	35.632	0.110	0.110	0.000	0.000	0.000	0.000
214	A	247	ILE	0	0.017	0.021	36.266	0.007	0.007	0.000	0.000	0.000	0.000
215	A	248	PHE	0	0.004	0.029	33.494	0.002	0.002	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.049	-0.036	38.100	0.001	0.001	0.000	0.000	0.000	0.000
217	A	250	LYS	1	0.903	0.950	41.619	0.089	0.089	0.000	0.000	0.000	0.000
218	A	251	ASP	-1	-0.887	-0.950	44.410	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	252	TYR	0	0.018	0.017	40.559	0.002	0.002	0.000	0.000	0.000	0.000
220	A	253	LEU	0	0.013	0.005	40.588	0.000	0.000	0.000	0.000	0.000	0.000
221	A	254	LYS	1	0.900	0.967	45.091	0.072	0.072	0.000	0.000	0.000	0.000
222	A	255	ARG	1	0.877	0.937	42.939	0.095	0.095	0.000	0.000	0.000	0.000
223	A	256	LEU	0	0.009	-0.001	50.226	0.000	0.000	0.000	0.000	0.000	0.000
224	A	257	GLU	-1	-0.977	-0.970	48.231	-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)