FMO DATABASE

FMODB ID: JQKM9

Calculation Name: 3THA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3THA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PIF1

Base Structure: X-ray

Registration Date: 2023-09-23

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3275061.811534
FMO2-HF: Nuclear repulsion	3178594.812715
FMO2-HF: Total energy	-96466.998819
FMO2-MP2: Total energy	-96750.952703

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-4.988	-2.368	0.038	-1.135	-1.522	0.005

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.012

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	2	VAL	0	-0.007	-0.005	3.741	-1.490	-0.168	0.007	-0.588	-0.741	0.001
4	A	3	ASP	-1	-0.846	-0.915	5.979	-0.461	-0.461	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.019	-0.013	7.980	0.041	0.041	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.854	0.932	11.113	0.478	0.478	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.922	0.986	7.243	1.104	1.104	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.082	-0.055	8.261	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.038	0.034	13.113	0.051	0.051	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.953	0.980	16.095	0.215	0.215	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.936	-0.967	18.763	-0.173	-0.173	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.025	-0.033	20.944	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.017	0.008	17.760	0.003	0.003	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.024	0.026	19.583	0.035	0.035	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.014	0.006	18.648	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.025	0.018	20.571	0.021	0.021	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.029	0.025	20.808	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.023	-0.018	22.214	0.006	0.006	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.018	0.023	23.535	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.029	-0.017	19.966	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.045	0.004	24.617	0.006	0.006	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.033	0.026	27.737	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	PRO	0	-0.042	-0.029	29.383	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.122	0.042	30.560	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.077	0.043	24.676	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	GLN	0	0.045	0.013	26.594	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.037	-0.022	28.155	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.023	0.011	23.932	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.827	-0.892	23.336	0.020	0.020	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.003	-0.011	23.634	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	30	PHE	0	-0.010	-0.015	22.297	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.003	-0.016	18.454	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.001	-0.001	20.225	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.823	0.898	22.289	0.044	0.044	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.024	0.030	17.276	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.768	-0.864	17.452	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.069	-0.027	20.059	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.003	0.006	21.777	0.008	0.008	0.000	0.000	0.000	0.000
39	A	38	PRO	0	-0.002	-0.004	22.470	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.025	-0.006	19.260	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.843	-0.913	16.701	-0.263	-0.263	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.049	-0.032	14.500	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.023	-0.008	16.097	0.032	0.032	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.852	-0.957	16.595	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.040	-0.039	16.206	0.011	0.011	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.037	0.012	19.517	0.014	0.014	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.063	-0.035	20.295	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.048	0.025	23.226	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.026	-0.017	25.993	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.026	0.010	27.865	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.828	-0.909	31.142	0.026	0.026	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.040	-0.021	32.612	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.008	-0.018	34.338	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.054	-0.023	37.402	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.794	-0.911	35.268	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.039	-0.013	38.001	0.000	0.000	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.948	-0.958	34.966	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.051	-0.025	32.364	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.022	-0.022	27.805	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.013	0.008	31.204	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.835	-0.937	33.146	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.075	-0.037	30.590	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.003	-0.005	29.660	0.004	0.004	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.916	0.953	30.683	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.006	0.017	33.643	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.062	-0.035	28.753	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.019	-0.015	29.693	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.869	-0.919	31.990	0.028	0.028	0.000	0.000	0.000	0.000
69	A	68	GLN	0	-0.183	-0.086	31.507	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.002	-0.002	32.095	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.088	-0.029	26.130	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.742	-0.876	26.342	0.101	0.101	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.005	-0.003	19.119	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	HIS	0	0.003	0.012	21.461	0.029	0.029	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.073	0.028	22.535	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.043	-0.015	19.308	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	76	PHE	0	-0.013	-0.040	15.490	0.008	0.008	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.928	-0.975	18.554	0.124	0.124	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.075	-0.032	20.777	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.013	-0.007	15.248	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.008	0.007	16.390	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.792	0.884	17.516	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.024	0.017	16.717	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.812	0.901	15.199	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	84	THR	0	0.024	0.002	14.192	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.843	0.903	12.712	0.183	0.183	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.795	0.912	12.556	0.119	0.119	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.025	0.020	11.284	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.021	0.007	11.499	0.068	0.068	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.023	0.006	11.997	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	90	PHE	0	0.031	0.032	14.310	0.016	0.016	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.015	-0.003	16.554	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.011	0.006	19.199	0.005	0.005	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.077	0.035	21.719	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.098	0.029	21.341	0.021	0.021	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.008	-0.009	23.925	0.018	0.018	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.032	0.046	21.489	0.009	0.009	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.010	-0.011	18.479	0.016	0.016	0.000	0.000	0.000	0.000
99	A	98	PHE	0	-0.035	-0.030	21.701	0.021	0.021	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.036	-0.019	24.396	0.007	0.007	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.042	-0.004	19.475	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	GLY	0	-0.001	0.003	21.990	0.015	0.015	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.026	0.002	18.650	0.030	0.030	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.804	-0.878	15.389	0.550	0.550	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.914	0.949	15.506	-0.202	-0.202	0.000	0.000	0.000	0.000
106	A	105	PHE	0	0.051	0.021	16.208	0.050	0.050	0.000	0.000	0.000	0.000
107	A	106	VAL	0	0.024	0.013	11.625	0.021	0.021	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.885	0.944	11.791	-0.564	-0.564	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.937	0.971	12.028	-0.166	-0.166	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.045	0.036	12.484	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.859	0.942	3.276	-5.279	-4.420	0.024	-0.442	-0.441	0.004
112	A	111	SER	0	-0.120	-0.071	8.471	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.041	-0.024	10.521	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.010	0.019	8.652	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.069	-0.010	9.546	-0.177	-0.177	0.000	0.000	0.000	0.000
116	A	115	CYS	0	-0.084	-0.041	7.473	0.133	0.133	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.003	-0.027	8.526	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.011	0.004	11.554	0.049	0.049	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.014	0.020	14.966	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.002	-0.012	18.304	0.017	0.017	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.013	0.009	21.027	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.954	-0.990	24.365	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.024	0.020	20.856	0.008	0.008	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.066	-0.065	23.402	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.036	-0.001	20.245	0.011	0.011	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.741	-0.854	22.820	0.009	0.009	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.815	-0.848	24.937	0.046	0.046	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.043	-0.046	19.551	0.012	0.012	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.891	-0.932	19.274	0.123	0.123	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.793	-0.903	18.741	0.173	0.173	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.024	-0.010	16.783	0.041	0.041	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.035	0.010	14.904	0.041	0.041	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.781	0.888	13.841	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.795	-0.900	13.179	0.571	0.571	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.049	-0.020	11.400	0.145	0.145	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.872	-0.925	9.345	0.239	0.239	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.813	0.914	8.227	-0.340	-0.340	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.046	-0.042	8.004	0.292	0.292	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.100	-0.053	3.939	-0.159	0.280	0.007	-0.105	-0.340	0.000
140	A	139	ILE	0	0.030	0.016	5.904	-0.221	-0.221	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.003	-0.001	8.587	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.028	0.015	10.729	0.045	0.045	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.080	-0.045	13.774	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	143	THR	0	0.009	0.014	16.293	0.032	0.032	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.005	0.001	19.030	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.039	-0.032	22.304	0.010	0.010	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.068	0.044	24.996	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.025	0.001	28.523	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.020	-0.009	31.127	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.014	0.010	27.415	0.004	0.004	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.032	0.026	30.659	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	LYS	1	1.011	1.001	29.863	0.063	0.063	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.896	-0.958	28.704	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.827	0.871	26.968	0.016	0.016	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.026	0.016	24.593	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.931	0.982	23.967	0.057	0.057	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.792	0.890	23.251	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.038	-0.006	22.199	0.004	0.004	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.013	-0.002	19.330	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.906	0.975	18.149	0.025	0.025	0.000	0.000	0.000	0.000
161	A	160	HIS	0	0.020	0.006	16.060	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.012	0.025	14.995	0.011	0.011	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.874	0.925	10.138	0.074	0.074	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.040	0.004	10.632	0.055	0.055	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.013	-0.016	11.646	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.006	0.005	15.210	0.040	0.040	0.000	0.000	0.000	0.000
167	A	166	TYR	0	0.038	0.023	18.756	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.017	-0.011	21.105	0.016	0.016	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.020	-0.022	24.472	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.018	0.003	27.657	0.002	0.002	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.018	-0.015	30.542	0.008	0.008	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.010	-0.004	34.214	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.035	0.014	36.861	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.001	0.020	35.682	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.040	-0.024	39.811	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.017	0.031	41.876	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.020	-0.034	42.941	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.868	0.912	38.666	0.048	0.048	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.038	0.020	38.968	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.018	0.000	39.437	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.785	-0.904	36.205	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.842	-0.902	34.444	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.001	0.005	33.793	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.034	-0.024	34.397	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.006	0.007	28.879	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	GLN	0	0.009	-0.011	28.396	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.863	-0.925	29.904	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.836	0.921	27.707	0.066	0.066	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.012	0.000	24.610	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.849	0.914	25.560	0.073	0.073	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.839	-0.923	26.979	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	191	ILE	0	-0.004	0.010	21.626	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.848	0.870	20.492	0.195	0.195	0.000	0.000	0.000	0.000
194	A	193	SER	0	-0.083	-0.017	22.451	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.059	-0.057	22.440	0.014	0.014	0.000	0.000	0.000	0.000
196	A	195	THR	0	0.030	0.016	16.758	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	196	ASN	0	0.015	0.016	16.222	0.015	0.015	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.012	0.003	12.382	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.030	-0.003	13.957	0.037	0.037	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.017	-0.020	16.912	0.009	0.009	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.019	-0.009	15.449	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.053	0.026	20.987	0.014	0.014	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.079	0.035	24.694	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	203	PHE	0	-0.030	-0.011	26.307	0.006	0.006	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.040	0.004	29.523	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	ILE	0	-0.047	-0.009	27.188	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	GLN	0	0.006	-0.011	30.787	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	ASN	0	0.039	0.018	33.231	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	ASN	0	0.060	0.048	31.139	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.008	-0.008	32.887	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.849	-0.925	32.407	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	211	VAL	0	0.065	0.037	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.904	0.946	28.961	0.080	0.080	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.774	0.887	30.883	0.067	0.067	0.000	0.000	0.000	0.000
215	A	214	MET	0	0.048	0.019	27.874	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.846	0.906	25.381	0.134	0.134	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.856	0.942	26.653	0.094	0.094	0.000	0.000	0.000	0.000
218	A	217	VAL	0	-0.007	0.020	27.829	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.001	-0.018	23.324	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.791	-0.839	19.050	-0.249	-0.249	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.029	0.012	20.060	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.062	-0.011	21.344	0.018	0.018	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.026	0.009	21.276	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.048	-0.016	23.927	0.014	0.014	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.068	0.014	25.398	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.042	0.017	26.936	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.001	-0.028	30.411	0.006	0.006	0.000	0.000	0.000	0.000
228	A	227	ILE	0	0.022	0.028	25.443	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.030	0.014	27.676	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.875	0.936	29.790	0.047	0.047	0.000	0.000	0.000	0.000
231	A	230	CYS	0	-0.010	0.000	30.617	0.002	0.002	0.000	0.000	0.000	0.000
232	A	231	PHE	0	-0.042	-0.026	25.784	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.949	0.997	31.791	0.016	0.016	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.030	-0.019	35.192	0.006	0.006	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.046	0.032	34.888	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	ASN	0	-0.015	-0.033	34.466	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.089	0.036	27.992	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.844	-0.887	31.230	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.062	-0.038	32.914	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	239	ILE	0	0.013	0.029	28.956	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	240	MET	0	-0.005	-0.007	25.077	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.961	0.984	29.573	0.044	0.044	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.862	-0.918	32.217	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.031	-0.026	25.806	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.913	-0.975	27.743	-0.115	-0.115	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.946	-0.962	29.736	-0.075	-0.075	0.000	0.000	0.000	0.000
247	A	246	ILE	0	-0.013	-0.011	28.833	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.081	-0.038	24.609	-0.015	-0.015	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)