FMO DATABASE

FMODB ID: R81V8

Calculation Name: 3UCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XJE0

Base Structure: X-ray

Registration Date: 2023-09-20

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3811595.80996
FMO2-HF: Nuclear repulsion	3702594.568608
FMO2-HF: Total energy	-109001.241353
FMO2-MP2: Total energy	-109313.506105

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:11:ALA)

Summations of interaction energy for fragment #1(A:11: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.
0.694	1.855	-0.011	-0.45	-0.699	0.002

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / 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	13	ASN	0	0.053	0.025	3.821	0.041	1.202	-0.011	-0.450	-0.699	0.002
4	A	14	ILE	0	0.032	0.020	6.137	-0.089	-0.089	0.000	0.000	0.000	0.000
5	A	15	ASN	0	-0.056	-0.025	9.812	0.045	0.045	0.000	0.000	0.000	0.000
6	A	16	SER	0	0.004	0.000	5.766	0.126	0.126	0.000	0.000	0.000	0.000
7	A	17	LEU	0	0.052	0.019	8.373	0.044	0.044	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.878	0.930	10.129	0.232	0.232	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.920	-0.957	11.595	-0.380	-0.380	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.801	-0.885	9.198	-0.686	-0.686	0.000	0.000	0.000	0.000
11	A	21	VAL	0	-0.016	-0.018	12.546	0.050	0.050	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.824	-0.905	15.525	-0.153	-0.153	0.000	0.000	0.000	0.000
13	A	23	GLN	0	-0.060	-0.032	15.211	0.048	0.048	0.000	0.000	0.000	0.000
14	A	24	SER	0	0.030	0.013	15.380	0.018	0.018	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.024	0.007	17.926	0.023	0.023	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.925	0.961	20.489	0.171	0.171	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.014	-0.002	20.227	0.014	0.014	0.000	0.000	0.000	0.000
18	A	28	TYR	0	-0.088	-0.079	21.963	0.011	0.011	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.030	-0.024	23.772	0.011	0.011	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.067	-0.003	25.473	0.015	0.015	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.895	0.953	26.876	0.093	0.093	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.890	-0.933	29.472	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.813	0.885	32.374	0.069	0.069	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.915	-0.951	35.812	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	35	TYR	0	0.044	0.026	39.508	0.002	0.002	0.000	0.000	0.000	0.000
26	A	36	ASN	0	0.001	0.000	37.047	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	LYS	1	0.962	0.979	31.959	0.075	0.075	0.000	0.000	0.000	0.000
28	A	38	VAL	0	0.088	0.040	35.614	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	39	LEU	0	0.002	0.022	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	40	TYR	0	-0.005	-0.025	30.416	0.000	0.000	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.892	-0.942	31.499	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	42	SER	0	-0.007	0.009	32.217	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	43	MET	0	-0.025	-0.015	30.162	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.009	-0.001	27.757	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	45	TYR	0	-0.090	-0.069	27.503	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.051	0.014	28.426	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	47	ILE	0	-0.001	0.027	23.728	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	48	ASN	0	-0.035	-0.033	23.465	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	49	VAL	0	-0.012	0.032	23.965	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.010	-0.026	22.662	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	51	GLY	0	0.046	0.021	21.987	0.007	0.007	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.826	0.913	19.061	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	53	ARG	1	0.826	0.898	17.057	0.111	0.111	0.000	0.000	0.000	0.000
44	A	54	ILE	0	0.026	0.005	17.765	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	ARG	1	1.012	1.015	18.475	0.007	0.007	0.000	0.000	0.000	0.000
46	A	56	PRO	0	0.032	0.030	17.356	0.014	0.014	0.000	0.000	0.000	0.000
47	A	57	ILE	0	0.002	0.003	12.930	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	LEU	0	0.004	-0.002	14.628	0.045	0.045	0.000	0.000	0.000	0.000
49	A	59	MET	0	-0.029	0.022	16.511	0.028	0.028	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.006	-0.009	12.277	0.017	0.017	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.015	-0.024	9.869	0.051	0.051	0.000	0.000	0.000	0.000
52	A	62	SER	0	0.008	0.012	12.637	0.088	0.088	0.000	0.000	0.000	0.000
53	A	63	TYR	0	-0.055	-0.031	12.835	0.029	0.029	0.000	0.000	0.000	0.000
54	A	64	TYR	0	-0.023	-0.025	4.801	-0.282	-0.282	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.068	-0.001	10.846	0.120	0.120	0.000	0.000	0.000	0.000
56	A	66	TYR	0	-0.086	-0.065	13.122	0.041	0.041	0.000	0.000	0.000	0.000
57	A	67	LYS	1	0.933	0.977	12.726	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	68	SER	0	0.005	-0.002	7.451	0.014	0.014	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.846	-0.917	8.769	-0.202	-0.202	0.000	0.000	0.000	0.000
60	A	70	TYR	0	0.002	-0.044	6.775	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.865	0.941	8.159	0.767	0.767	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.953	0.998	12.618	0.063	0.063	0.000	0.000	0.000	0.000
63	A	73	ILE	0	0.000	-0.008	15.285	0.022	0.022	0.000	0.000	0.000	0.000
64	A	74	LEU	0	0.011	-0.007	12.955	0.016	0.016	0.000	0.000	0.000	0.000
65	A	75	THR	0	-0.011	0.011	16.630	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.046	0.023	19.538	0.005	0.005	0.000	0.000	0.000	0.000
67	A	77	ALA	0	0.004	0.003	17.354	0.010	0.010	0.000	0.000	0.000	0.000
68	A	78	MET	0	-0.024	-0.014	18.986	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.047	0.038	21.010	0.007	0.007	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.003	-0.003	21.529	0.005	0.005	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.835	-0.921	21.242	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	82	MET	0	-0.060	-0.012	23.348	0.003	0.003	0.000	0.000	0.000	0.000
73	A	83	ILE	0	0.021	0.014	26.305	0.004	0.004	0.000	0.000	0.000	0.000
74	A	84	HIS	0	0.007	-0.001	24.791	0.008	0.008	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.045	-0.036	25.800	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.017	-0.011	28.298	0.002	0.002	0.000	0.000	0.000	0.000
77	A	87	SER	0	-0.033	-0.020	30.278	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.028	-0.004	27.765	0.001	0.001	0.000	0.000	0.000	0.000
79	A	89	ILE	0	-0.060	-0.019	31.488	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.021	-0.025	34.237	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.829	-0.916	34.760	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.727	-0.842	33.985	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.049	-0.021	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	94	PRO	0	-0.010	-0.005	40.475	0.002	0.002	0.000	0.000	0.000	0.000
85	A	95	CYS	0	-0.116	-0.056	43.794	0.001	0.001	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.068	-0.035	40.253	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	ASP	-1	-0.806	-0.892	36.814	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	98	ASN	0	-0.102	-0.035	40.064	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.647	-0.696	36.236	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.923	-0.967	38.001	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	101	LEU	0	-0.082	-0.061	34.437	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.892	0.927	29.136	0.024	0.024	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.680	0.722	23.427	0.042	0.042	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.005	-0.001	29.242	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.847	0.932	26.000	0.077	0.077	0.000	0.000	0.000	0.000
96	A	106	PRO	0	0.063	0.037	32.056	0.003	0.003	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.025	0.024	33.488	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	108	ASN	0	-0.006	-0.031	33.023	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	HIS	0	0.096	0.048	35.391	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.875	0.969	38.155	0.024	0.024	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.058	-0.022	35.149	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	PHE	0	-0.038	-0.025	34.262	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.032	0.019	39.542	0.001	0.001	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.857	-0.961	41.029	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	115	ALA	0	-0.018	0.005	41.886	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.014	-0.013	38.253	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.021	0.026	37.332	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.054	0.031	37.419	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.001	-0.005	38.596	0.000	0.000	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.013	-0.017	34.152	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	121	GLY	0	0.028	0.010	33.833	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.849	-0.932	34.226	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	123	ALA	0	-0.068	-0.047	34.507	0.000	0.000	0.000	0.000	0.000	0.000
114	A	124	LEU	0	0.010	-0.006	28.342	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.003	0.026	30.366	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	ASN	0	-0.037	-0.038	31.815	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.788	-0.839	28.513	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.005	0.001	27.382	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	129	MET	0	-0.017	-0.010	28.232	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.875	0.930	30.668	0.051	0.051	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.001	0.006	24.489	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	132	LEU	0	0.003	0.001	24.740	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.027	-0.006	27.267	0.004	0.004	0.000	0.000	0.000	0.000
124	A	134	ASP	-1	-0.890	-0.949	27.969	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.020	-0.018	19.787	0.005	0.005	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.044	-0.046	25.824	0.005	0.005	0.000	0.000	0.000	0.000
127	A	137	LEU	0	-0.101	-0.043	28.078	0.005	0.005	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.965	-0.974	25.332	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	139	GLU	-1	-0.900	-0.953	22.385	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	140	GLY	0	-0.013	0.015	25.552	0.008	0.008	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.922	0.932	28.102	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	142	SER	0	0.004	-0.002	23.689	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.118	0.060	24.339	0.006	0.006	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.019	0.029	25.497	0.001	0.001	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.904	0.939	27.709	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.005	0.009	23.953	0.004	0.004	0.000	0.000	0.000	0.000
137	A	147	THR	0	0.017	0.003	25.941	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.847	0.914	28.139	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	149	ILE	0	-0.022	0.003	26.147	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	ILE	0	-0.003	-0.010	23.848	0.001	0.001	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.005	-0.009	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.855	-0.920	31.596	0.017	0.017	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.030	-0.009	29.188	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	ALA	0	0.000	0.000	30.494	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.059	0.033	32.098	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	156	SER	0	0.008	-0.004	35.753	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	ASP	-1	-0.923	-0.949	37.914	0.017	0.017	0.000	0.000	0.000	0.000
148	A	158	GLY	0	-0.055	-0.051	34.054	0.005	0.005	0.000	0.000	0.000	0.000
149	A	159	MET	0	-0.014	0.005	31.515	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.031	-0.027	33.912	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	GLY	0	0.063	0.040	37.215	0.000	0.000	0.000	0.000	0.000	0.000
152	A	162	GLY	0	-0.018	-0.041	36.446	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.057	-0.028	34.447	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	ILE	0	0.004	0.020	38.285	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	165	VAL	0	-0.025	-0.013	40.755	0.000	0.000	0.000	0.000	0.000	0.000
156	A	166	ASP	-1	-0.884	-0.969	38.604	0.011	0.011	0.000	0.000	0.000	0.000
157	A	167	ILE	0	0.053	0.029	41.122	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.125	-0.070	43.568	0.000	0.000	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.051	-0.042	43.445	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.916	-0.926	43.660	0.003	0.003	0.000	0.000	0.000	0.000
161	A	171	ASP	-1	-0.969	-0.987	46.180	0.010	0.010	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.835	0.937	47.452	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	173	GLU	-1	-0.929	-0.971	48.090	0.013	0.013	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-1.008	-0.996	48.508	0.021	0.021	0.000	0.000	0.000	0.000
165	A	175	ILE	0	0.046	0.024	43.879	0.000	0.000	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.035	-0.013	45.839	0.002	0.002	0.000	0.000	0.000	0.000
167	A	177	LEU	0	0.053	0.016	40.354	0.000	0.000	0.000	0.000	0.000	0.000
168	A	178	LYS	1	0.904	0.947	41.519	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.859	-0.937	41.689	0.020	0.020	0.000	0.000	0.000	0.000
170	A	180	LEU	0	0.039	0.035	38.924	0.000	0.000	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.875	-0.941	37.302	0.045	0.045	0.000	0.000	0.000	0.000
172	A	182	TYR	0	-0.056	-0.027	36.674	0.002	0.002	0.000	0.000	0.000	0.000
173	A	183	MET	0	0.024	0.031	37.239	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	HIS	0	0.054	0.018	33.713	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.062	-0.029	32.168	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	LYS	1	0.820	0.930	32.583	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	187	LYS	1	0.955	1.008	33.253	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.029	-0.024	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.021	0.007	28.364	0.004	0.004	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.882	-0.956	28.209	0.051	0.051	0.000	0.000	0.000	0.000
181	A	191	LEU	0	0.078	0.035	26.147	0.003	0.003	0.000	0.000	0.000	0.000
182	A	192	ILE	0	-0.042	0.009	23.075	0.000	0.000	0.000	0.000	0.000	0.000
183	A	193	LYS	1	0.920	0.957	23.289	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.036	0.018	24.318	0.008	0.008	0.000	0.000	0.000	0.000
185	A	195	SER	0	-0.032	-0.024	20.574	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	196	ILE	0	-0.029	0.003	19.534	0.003	0.003	0.000	0.000	0.000	0.000
187	A	197	MET	0	-0.038	-0.002	20.402	0.011	0.011	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.008	-0.016	22.330	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	199	GLY	0	0.043	0.019	18.222	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	200	ALA	0	0.018	0.000	18.498	0.005	0.005	0.000	0.000	0.000	0.000
191	A	201	VAL	0	-0.037	-0.023	19.795	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	202	LEU	0	-0.010	-0.010	19.464	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.068	-0.019	16.824	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-1.003	-1.003	18.571	0.050	0.050	0.000	0.000	0.000	0.000
195	A	205	ALA	0	-0.003	0.012	20.101	0.008	0.008	0.000	0.000	0.000	0.000
196	A	206	SER	0	-0.007	-0.007	21.488	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.878	-0.954	24.636	0.084	0.084	0.000	0.000	0.000	0.000
198	A	208	GLY	0	-0.015	-0.005	26.848	0.000	0.000	0.000	0.000	0.000	0.000
199	A	209	ASP	-1	-0.852	-0.924	20.648	0.213	0.213	0.000	0.000	0.000	0.000
200	A	210	ILE	0	-0.003	0.005	23.471	0.006	0.006	0.000	0.000	0.000	0.000
201	A	211	LYS	1	1.020	1.014	24.954	-0.095	-0.095	0.000	0.000	0.000	0.000
202	A	212	LYS	1	0.837	0.920	23.410	-0.186	-0.186	0.000	0.000	0.000	0.000
203	A	213	LEU	0	0.018	-0.012	19.061	0.002	0.002	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.881	-0.948	23.131	0.078	0.078	0.000	0.000	0.000	0.000
205	A	215	GLY	0	-0.046	-0.015	26.484	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	216	PHE	0	0.019	-0.001	18.840	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	217	GLY	0	0.041	0.001	23.699	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	TYR	0	-0.053	-0.025	24.501	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.844	0.901	25.961	-0.115	-0.115	0.000	0.000	0.000	0.000
210	A	220	LEU	0	0.031	0.012	20.479	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	221	GLY	0	-0.012	-0.008	24.591	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.030	0.011	26.984	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	223	ALA	0	0.002	0.000	25.728	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	224	PHE	0	-0.060	-0.036	23.373	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	225	GLN	0	0.062	0.029	26.834	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	226	ILE	0	0.022	0.006	30.516	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.855	0.927	25.507	-0.067	-0.067	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.828	-0.903	28.416	0.026	0.026	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.714	-0.852	30.445	0.029	0.029	0.000	0.000	0.000	0.000
220	A	230	ILE	0	-0.116	-0.064	30.750	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.157	-0.098	26.697	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	232	ASP	-1	-0.840	-0.899	31.346	0.011	0.011	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.063	-0.026	34.642	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	234	VAL	0	-0.123	-0.051	33.702	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	235	GLY	0	-0.008	0.006	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	253	ASN	0	0.036	-0.007	40.311	0.000	0.000	0.000	0.000	0.000	0.000
227	A	254	ASN	0	0.056	0.018	38.115	0.001	0.001	0.000	0.000	0.000	0.000
228	A	255	TYR	0	-0.030	-0.015	34.772	0.002	0.002	0.000	0.000	0.000	0.000
229	A	256	ILE	0	-0.044	-0.032	35.561	0.002	0.002	0.000	0.000	0.000	0.000
230	A	257	THR	0	0.024	0.022	38.972	0.000	0.000	0.000	0.000	0.000	0.000
231	A	258	ILE	0	-0.020	0.000	41.197	0.000	0.000	0.000	0.000	0.000	0.000
232	A	259	PHE	0	-0.055	-0.038	37.984	0.002	0.002	0.000	0.000	0.000	0.000
233	A	260	GLY	0	0.054	0.037	40.469	0.001	0.001	0.000	0.000	0.000	0.000
234	A	261	LEU	0	0.014	-0.015	34.616	0.004	0.004	0.000	0.000	0.000	0.000
235	A	262	GLU	-1	-0.901	-0.951	35.580	0.054	0.054	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.920	-0.971	35.508	0.066	0.066	0.000	0.000	0.000	0.000
237	A	264	CYS	0	-0.029	0.013	34.062	0.005	0.005	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.941	0.958	31.307	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	266	LYS	1	0.952	0.985	30.531	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	267	LYS	1	0.939	0.967	31.369	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	268	CYS	0	-0.001	0.022	27.663	0.007	0.007	0.000	0.000	0.000	0.000
242	A	269	VAL	0	0.011	0.011	26.452	0.012	0.012	0.000	0.000	0.000	0.000
243	A	270	ASN	0	0.014	-0.005	26.666	0.015	0.015	0.000	0.000	0.000	0.000
244	A	271	ILE	0	0.019	0.018	26.906	0.008	0.008	0.000	0.000	0.000	0.000
245	A	272	THR	0	-0.016	-0.018	21.936	0.012	0.012	0.000	0.000	0.000	0.000
246	A	273	GLU	-1	-0.931	-0.965	23.053	0.199	0.199	0.000	0.000	0.000	0.000
247	A	274	GLU	-1	-0.765	-0.863	24.196	0.128	0.128	0.000	0.000	0.000	0.000
248	A	275	CYS	0	-0.133	-0.049	21.733	0.007	0.007	0.000	0.000	0.000	0.000
249	A	276	ILE	0	0.002	-0.012	18.237	0.035	0.035	0.000	0.000	0.000	0.000
250	A	277	GLU	-1	-0.918	-0.959	20.308	0.208	0.208	0.000	0.000	0.000	0.000
251	A	278	ILE	0	-0.022	-0.012	22.442	0.007	0.007	0.000	0.000	0.000	0.000
252	A	279	LEU	0	0.000	0.011	16.483	0.017	0.017	0.000	0.000	0.000	0.000
253	A	280	SER	0	-0.017	-0.008	18.496	0.055	0.055	0.000	0.000	0.000	0.000
254	A	281	SER	0	-0.098	-0.036	19.595	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	282	ILE	0	-0.001	0.000	17.471	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	283	LYS	1	0.940	0.974	18.022	-0.220	-0.220	0.000	0.000	0.000	0.000
257	A	284	GLY	0	0.039	0.014	14.481	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	285	ASN	0	-0.025	-0.021	7.283	-0.149	-0.149	0.000	0.000	0.000	0.000
259	A	286	THR	0	0.059	0.023	11.280	0.063	0.063	0.000	0.000	0.000	0.000
260	A	287	GLU	-1	-0.927	-0.955	8.240	1.664	1.664	0.000	0.000	0.000	0.000
261	A	288	PRO	0	0.040	0.020	7.508	-0.205	-0.205	0.000	0.000	0.000	0.000
262	A	289	LEU	0	0.039	0.016	10.131	-0.184	-0.184	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.929	0.968	13.643	-0.557	-0.557	0.000	0.000	0.000	0.000
264	A	291	VAL	0	-0.003	0.003	10.358	-0.115	-0.115	0.000	0.000	0.000	0.000
265	A	292	LEU	0	-0.029	-0.026	13.419	-0.092	-0.092	0.000	0.000	0.000	0.000
266	A	293	THR	0	-0.002	-0.019	15.017	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	294	MET	0	0.036	0.025	16.781	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	295	LYS	1	0.913	0.952	11.983	-0.182	-0.182	0.000	0.000	0.000	0.000
269	A	296	LEU	0	-0.058	-0.034	17.687	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	297	LEU	0	0.035	0.035	20.519	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.914	-0.963	20.303	0.104	0.104	0.000	0.000	0.000	0.000
272	A	299	ARG	1	0.671	0.841	21.333	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	300	LYS	1	0.986	0.973	22.095	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	301	PHE	0	0.085	0.054	22.422	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)