FMO DATABASE

FMODB ID: 4937N

Calculation Name: 3UAQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UAQ

Chain ID: A

ChEMBL ID:

UniProt ID: H9KVH9

Base Structure: X-ray

Registration Date: 2023-06-21

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3855342.350395
FMO2-HF: Nuclear repulsion	3747587.371101
FMO2-HF: Total energy	-107754.979294
FMO2-MP2: Total energy	-108077.069354

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:53:PRO)

Summations of interaction energy for fragment #1(A:53:PRO)

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.
-6.81	-2.225	0.848	-1.719	-3.71	0.001

Interaction energy analysis for fragmet #1(A:53:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.018

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	55	LEU	0	-0.009	0.002	3.783	-3.219	-0.950	-0.031	-1.013	-1.225	0.001
4	A	56	GLY	0	0.038	0.024	6.702	0.254	0.254	0.000	0.000	0.000	0.000
5	A	57	SER	0	-0.017	-0.006	9.024	0.032	0.032	0.000	0.000	0.000	0.000
6	A	58	VAL	0	-0.050	-0.016	6.517	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	59	LEU	0	-0.014	-0.005	9.361	0.077	0.077	0.000	0.000	0.000	0.000
8	A	60	ALA	0	0.055	0.039	11.796	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	61	ILE	0	0.045	0.007	13.614	0.046	0.046	0.000	0.000	0.000	0.000
10	A	62	PRO	0	-0.025	0.001	17.063	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	63	LYS	1	0.814	0.914	16.863	0.257	0.257	0.000	0.000	0.000	0.000
12	A	64	ARG	1	0.886	0.938	20.847	0.129	0.129	0.000	0.000	0.000	0.000
13	A	65	ASN	0	0.046	0.041	24.460	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	66	GLN	0	-0.019	-0.024	26.912	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	67	ALA	0	0.004	0.018	30.293	0.006	0.006	0.000	0.000	0.000	0.000
16	A	68	TYR	0	0.027	0.018	33.755	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	69	ASP	-1	-0.739	-0.862	36.571	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	70	LYS	1	0.916	0.946	38.696	0.058	0.058	0.000	0.000	0.000	0.000
19	A	71	LYS	1	0.874	0.926	41.704	0.054	0.054	0.000	0.000	0.000	0.000
20	A	72	LYS	1	0.917	0.958	39.517	0.066	0.066	0.000	0.000	0.000	0.000
21	A	73	LEU	0	-0.069	-0.018	40.224	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	74	THR	0	0.038	0.031	34.394	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	75	HIS	0	0.000	-0.012	32.779	0.002	0.002	0.000	0.000	0.000	0.000
24	A	76	LEU	0	-0.047	-0.033	31.460	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	77	GLU	-1	-0.893	-0.945	24.812	-0.156	-0.156	0.000	0.000	0.000	0.000
26	A	78	GLU	-1	-0.876	-0.910	27.983	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	79	HIS	0	-0.047	-0.051	19.912	0.012	0.012	0.000	0.000	0.000	0.000
28	A	80	VAL	0	0.040	0.044	20.062	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	81	PRO	0	-0.014	-0.007	17.031	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	82	LEU	0	-0.040	-0.029	13.457	0.008	0.008	0.000	0.000	0.000	0.000
31	A	83	ASP	-1	-0.845	-0.942	12.988	-0.441	-0.441	0.000	0.000	0.000	0.000
32	A	84	GLU	-1	-0.979	-0.989	6.631	-1.162	-1.162	0.000	0.000	0.000	0.000
33	A	85	ASN	0	0.003	0.002	8.476	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	86	ASN	0	-0.042	-0.019	10.827	0.066	0.066	0.000	0.000	0.000	0.000
35	A	87	ILE	0	-0.086	-0.032	7.292	0.050	0.050	0.000	0.000	0.000	0.000
36	A	88	THR	0	0.013	0.024	9.181	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	89	THR	0	0.022	-0.017	7.991	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	90	ALA	0	-0.046	-0.012	10.085	0.047	0.047	0.000	0.000	0.000	0.000
39	A	91	HIS	0	0.008	-0.002	10.907	0.079	0.079	0.000	0.000	0.000	0.000
40	A	92	THR	0	-0.007	-0.006	14.114	0.030	0.030	0.000	0.000	0.000	0.000
41	A	93	ASN	0	0.088	0.034	16.160	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	94	PRO	0	0.017	0.022	14.993	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	95	LEU	0	0.038	0.013	17.618	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	96	PRO	0	-0.033	0.018	20.493	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	97	ALA	0	0.047	0.020	19.814	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	98	LEU	0	0.016	0.016	17.363	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	99	THR	0	-0.032	-0.052	21.511	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	100	LYS	1	0.891	0.955	24.788	0.035	0.035	0.000	0.000	0.000	0.000
49	A	101	GLU	-1	-0.793	-0.905	21.851	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	102	LEU	0	-0.061	-0.032	23.039	0.000	0.000	0.000	0.000	0.000	0.000
51	A	103	GLN	0	-0.013	-0.012	26.570	0.003	0.003	0.000	0.000	0.000	0.000
52	A	104	GLU	-1	-0.896	-0.942	28.338	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	105	ARG	1	0.760	0.892	22.714	0.106	0.106	0.000	0.000	0.000	0.000
54	A	106	TYR	0	-0.129	-0.098	26.702	0.002	0.002	0.000	0.000	0.000	0.000
55	A	107	GLU	-1	-0.897	-0.937	31.238	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	108	GLY	0	0.004	0.015	33.983	0.003	0.003	0.000	0.000	0.000	0.000
57	A	109	GLY	0	-0.060	-0.029	32.218	0.001	0.001	0.000	0.000	0.000	0.000
58	A	110	LYS	1	0.924	0.958	31.424	0.031	0.031	0.000	0.000	0.000	0.000
59	A	111	ILE	0	0.025	0.013	26.121	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	112	TYR	0	-0.065	-0.031	27.057	0.010	0.010	0.000	0.000	0.000	0.000
61	A	113	GLN	0	0.017	-0.015	23.294	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	114	SER	0	0.001	0.016	20.882	0.000	0.000	0.000	0.000	0.000	0.000
63	A	115	ASP	-1	-0.863	-0.932	22.979	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	116	ASP	-1	-0.888	-0.931	22.081	0.040	0.040	0.000	0.000	0.000	0.000
65	A	117	LYS	1	0.869	0.926	23.077	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	118	TYR	0	-0.115	-0.082	20.087	0.008	0.008	0.000	0.000	0.000	0.000
67	A	119	LYS	1	0.896	0.942	21.864	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	120	PHE	0	-0.037	-0.025	18.603	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	121	VAL	0	-0.038	-0.007	14.789	0.008	0.008	0.000	0.000	0.000	0.000
70	A	122	LYS	1	0.882	0.934	15.842	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	123	ALA	0	0.022	-0.010	14.400	0.001	0.001	0.000	0.000	0.000	0.000
72	A	124	GLY	0	-0.021	0.018	15.770	0.014	0.014	0.000	0.000	0.000	0.000
73	A	125	TRP	0	0.020	0.012	16.777	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	126	ILE	0	-0.010	-0.023	19.323	0.018	0.018	0.000	0.000	0.000	0.000
75	A	127	PHE	0	-0.024	-0.003	21.710	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	128	THR	0	0.058	0.028	24.339	0.013	0.013	0.000	0.000	0.000	0.000
77	A	129	GLY	0	0.011	0.037	27.339	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	130	LEU	0	-0.082	-0.056	24.337	0.006	0.006	0.000	0.000	0.000	0.000
79	A	131	ARG	1	0.881	0.943	28.854	0.052	0.052	0.000	0.000	0.000	0.000
80	A	132	PRO	0	0.036	0.027	29.877	0.002	0.002	0.000	0.000	0.000	0.000
81	A	133	ASP	-1	-0.892	-0.934	32.245	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	134	GLU	-1	-0.968	-0.982	34.471	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	135	THR	0	0.022	0.004	33.243	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	136	ILE	0	-0.048	-0.034	32.523	0.005	0.005	0.000	0.000	0.000	0.000
85	A	137	LYS	1	0.898	0.964	33.518	0.051	0.051	0.000	0.000	0.000	0.000
86	A	138	THR	0	0.000	-0.012	33.759	0.002	0.002	0.000	0.000	0.000	0.000
87	A	139	ASP	-1	-0.845	-0.918	33.986	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	140	GLU	-1	-0.942	-0.992	37.110	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	141	ASP	-1	-0.983	-0.978	39.632	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	142	THR	0	-0.035	-0.022	36.970	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	143	ASP	-1	-0.864	-0.929	37.057	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	144	GLN	0	-0.085	-0.035	30.773	0.000	0.000	0.000	0.000	0.000	0.000
93	A	145	PRO	0	0.035	0.054	34.153	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	146	LYS	1	0.836	0.887	30.246	0.086	0.086	0.000	0.000	0.000	0.000
95	A	147	GLN	0	0.012	-0.021	31.991	0.008	0.008	0.000	0.000	0.000	0.000
96	A	148	TYR	0	0.022	0.027	25.812	0.000	0.000	0.000	0.000	0.000	0.000
97	A	149	THR	0	0.057	0.026	28.505	0.008	0.008	0.000	0.000	0.000	0.000
98	A	150	LYS	1	0.964	0.982	29.006	0.051	0.051	0.000	0.000	0.000	0.000
99	A	151	GLY	0	-0.020	-0.018	28.486	0.003	0.003	0.000	0.000	0.000	0.000
100	A	152	ASP	-1	-0.819	-0.897	23.614	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	153	GLY	0	0.014	-0.012	21.872	0.013	0.013	0.000	0.000	0.000	0.000
102	A	154	TYR	0	-0.012	-0.005	16.812	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	155	LEU	0	-0.018	-0.005	14.386	0.023	0.023	0.000	0.000	0.000	0.000
104	A	156	TYR	0	-0.032	-0.018	13.109	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	157	TYR	0	-0.029	-0.074	6.363	0.075	0.075	0.000	0.000	0.000	0.000
106	A	158	TYR	0	-0.053	-0.094	11.436	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	159	GLY	0	0.020	0.012	13.229	0.007	0.007	0.000	0.000	0.000	0.000
108	A	160	ASP	-1	-0.833	-0.882	14.494	0.149	0.149	0.000	0.000	0.000	0.000
109	A	161	ASN	0	-0.052	-0.043	17.342	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	162	PRO	0	0.023	0.009	13.225	0.015	0.015	0.000	0.000	0.000	0.000
111	A	163	THR	0	0.020	-0.029	14.796	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	164	THR	0	-0.074	-0.057	14.479	0.012	0.012	0.000	0.000	0.000	0.000
113	A	165	GLY	0	0.055	0.048	15.930	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	166	LEU	0	-0.037	-0.023	18.475	0.036	0.036	0.000	0.000	0.000	0.000
115	A	167	ALA	0	0.022	0.017	17.874	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	168	LYS	1	0.737	0.841	19.745	-0.261	-0.261	0.000	0.000	0.000	0.000
117	A	169	GLY	0	0.096	0.045	21.368	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	170	VAL	0	-0.037	-0.008	20.945	0.019	0.019	0.000	0.000	0.000	0.000
119	A	171	ALA	0	-0.002	0.012	20.098	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	172	ASN	0	-0.009	-0.018	20.292	0.015	0.015	0.000	0.000	0.000	0.000
121	A	173	TYR	0	-0.048	-0.053	17.718	0.011	0.011	0.000	0.000	0.000	0.000
122	A	174	THR	0	-0.007	-0.009	20.189	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	175	GLY	0	-0.002	-0.008	19.966	0.012	0.012	0.000	0.000	0.000	0.000
124	A	176	HIS	0	-0.019	0.042	18.550	0.004	0.004	0.000	0.000	0.000	0.000
125	A	177	TRP	0	-0.031	-0.020	15.775	0.001	0.001	0.000	0.000	0.000	0.000
126	A	178	ASP	-1	-0.829	-0.902	15.962	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	179	PHE	0	-0.009	-0.023	15.446	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	180	VAL	0	0.000	0.011	15.382	0.023	0.023	0.000	0.000	0.000	0.000
129	A	181	THR	0	-0.021	-0.022	16.259	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	182	ASP	-1	-0.839	-0.894	17.990	-0.220	-0.220	0.000	0.000	0.000	0.000
131	A	183	VAL	0	0.001	0.015	19.266	0.017	0.017	0.000	0.000	0.000	0.000
132	A	184	LYS	1	0.936	0.977	22.979	0.150	0.150	0.000	0.000	0.000	0.000
133	A	185	ARG	1	0.899	0.940	25.558	0.102	0.102	0.000	0.000	0.000	0.000
134	A	186	GLU	-1	-0.975	-0.994	28.932	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	187	ARG	1	0.650	0.820	21.387	0.160	0.160	0.000	0.000	0.000	0.000
136	A	188	GLU	-1	-0.849	-0.921	27.301	-0.111	-0.111	0.000	0.000	0.000	0.000
137	A	189	SER	0	-0.011	-0.003	30.173	0.007	0.007	0.000	0.000	0.000	0.000
138	A	198	GLN	0	-0.039	-0.046	38.143	0.000	0.000	0.000	0.000	0.000	0.000
139	A	199	ALA	0	0.020	0.026	33.252	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	200	PHE	0	-0.010	-0.003	30.104	0.003	0.003	0.000	0.000	0.000	0.000
141	A	201	GLY	0	0.086	0.043	28.185	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	202	GLY	0	0.033	0.031	27.217	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	203	GLY	0	-0.004	0.010	28.140	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	204	SER	0	0.019	-0.009	30.350	0.008	0.008	0.000	0.000	0.000	0.000
145	A	205	GLY	0	-0.032	-0.004	31.899	0.003	0.003	0.000	0.000	0.000	0.000
146	A	206	TYR	0	0.033	-0.001	25.007	0.002	0.002	0.000	0.000	0.000	0.000
147	A	207	LYS	1	0.873	0.942	27.594	0.059	0.059	0.000	0.000	0.000	0.000
148	A	208	MET	0	0.012	0.049	23.511	0.001	0.001	0.000	0.000	0.000	0.000
149	A	209	ASP	-1	-0.758	-0.859	28.806	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	210	SER	0	0.023	-0.015	29.998	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	211	GLY	0	0.072	0.049	30.519	0.001	0.001	0.000	0.000	0.000	0.000
152	A	212	PHE	0	-0.051	-0.031	24.675	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	213	GLY	0	-0.009	-0.003	24.357	0.002	0.002	0.000	0.000	0.000	0.000
154	A	214	ASP	-1	-0.816	-0.929	25.279	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	215	GLU	-1	-0.956	-0.976	27.720	-0.087	-0.087	0.000	0.000	0.000	0.000
156	A	216	VAL	0	-0.036	-0.032	23.413	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	217	GLY	0	0.024	0.033	20.903	0.001	0.001	0.000	0.000	0.000	0.000
158	A	218	ALA	0	0.010	-0.006	21.919	0.011	0.011	0.000	0.000	0.000	0.000
159	A	219	THR	0	0.034	-0.010	20.430	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	220	SER	0	0.043	-0.003	19.872	0.002	0.002	0.000	0.000	0.000	0.000
161	A	221	PHE	0	-0.080	-0.007	22.042	0.010	0.010	0.000	0.000	0.000	0.000
162	A	222	ALA	0	0.071	0.036	24.615	0.008	0.008	0.000	0.000	0.000	0.000
163	A	223	GLU	-1	-0.805	-0.916	23.962	-0.089	-0.089	0.000	0.000	0.000	0.000
164	A	224	GLN	0	-0.095	-0.064	26.860	0.009	0.009	0.000	0.000	0.000	0.000
165	A	225	VAL	0	-0.043	-0.011	29.350	0.002	0.002	0.000	0.000	0.000	0.000
166	A	226	PHE	0	0.000	-0.015	32.020	0.001	0.001	0.000	0.000	0.000	0.000
167	A	227	GLY	0	-0.032	-0.014	35.658	0.002	0.002	0.000	0.000	0.000	0.000
168	A	228	GLN	0	-0.022	-0.019	30.304	0.002	0.002	0.000	0.000	0.000	0.000
169	A	229	TYR	0	0.004	-0.015	33.738	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	230	ALA	0	-0.012	-0.015	31.465	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	231	PRO	0	0.004	0.016	26.887	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	232	ARG	1	0.780	0.886	27.425	0.061	0.061	0.000	0.000	0.000	0.000
173	A	233	GLN	0	0.025	-0.012	24.643	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	234	GLY	0	0.014	0.014	24.742	0.004	0.004	0.000	0.000	0.000	0.000
175	A	235	ASN	0	0.000	0.008	25.461	0.010	0.010	0.000	0.000	0.000	0.000
176	A	236	HIS	0	0.008	0.019	20.763	0.002	0.002	0.000	0.000	0.000	0.000
177	A	237	ARG	1	0.986	1.004	21.732	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	238	ALA	0	0.003	0.005	17.327	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	239	VAL	0	-0.016	-0.002	18.911	0.012	0.012	0.000	0.000	0.000	0.000
180	A	240	PHE	0	0.025	-0.003	13.726	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	241	LYS	1	0.935	0.981	17.108	-0.121	-0.121	0.000	0.000	0.000	0.000
182	A	242	ALA	0	0.019	0.011	16.169	0.018	0.018	0.000	0.000	0.000	0.000
183	A	243	ASP	-1	-0.805	-0.910	16.702	0.172	0.172	0.000	0.000	0.000	0.000
184	A	244	PHE	0	-0.003	-0.016	15.501	0.037	0.037	0.000	0.000	0.000	0.000
185	A	245	ASP	-1	-0.878	-0.918	17.866	0.234	0.234	0.000	0.000	0.000	0.000
186	A	246	ALA	0	-0.044	-0.017	18.591	0.008	0.008	0.000	0.000	0.000	0.000
187	A	247	LYS	1	0.886	0.949	14.028	-0.384	-0.384	0.000	0.000	0.000	0.000
188	A	248	LYS	1	0.861	0.917	12.650	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	249	LEU	0	0.009	0.006	10.817	0.002	0.002	0.000	0.000	0.000	0.000
190	A	250	THR	0	-0.004	-0.001	12.725	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	251	GLY	0	0.029	0.000	15.349	0.022	0.022	0.000	0.000	0.000	0.000
192	A	252	THR	0	-0.021	-0.004	16.803	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	253	LEU	0	-0.008	0.001	14.353	0.011	0.011	0.000	0.000	0.000	0.000
194	A	254	SER	0	0.023	0.012	18.876	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	255	THR	0	-0.007	-0.008	22.421	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	256	LYS	1	0.889	0.965	24.601	0.023	0.023	0.000	0.000	0.000	0.000
197	A	257	GLN	0	0.007	-0.003	27.780	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	258	LYS	1	0.868	0.911	30.623	0.023	0.023	0.000	0.000	0.000	0.000
199	A	259	ALA	0	-0.018	0.003	34.239	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	260	ILE	0	0.052	0.021	36.497	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	261	ALA	0	0.026	0.005	39.200	0.001	0.001	0.000	0.000	0.000	0.000
202	A	262	SER	0	0.045	0.005	41.109	0.001	0.001	0.000	0.000	0.000	0.000
203	A	263	SER	0	-0.075	-0.010	37.600	0.001	0.001	0.000	0.000	0.000	0.000
204	A	264	PRO	0	0.069	0.041	36.659	0.001	0.001	0.000	0.000	0.000	0.000
205	A	265	GLU	-1	-0.930	-0.971	32.665	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	266	THR	0	-0.016	-0.004	30.985	0.005	0.005	0.000	0.000	0.000	0.000
207	A	267	TYR	0	0.022	-0.006	25.782	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	268	VAL	0	-0.019	0.007	24.812	0.002	0.002	0.000	0.000	0.000	0.000
209	A	269	ASP	-1	-0.869	-0.947	22.178	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	270	ARG	1	0.798	0.908	19.490	0.084	0.084	0.000	0.000	0.000	0.000
211	A	271	TYR	0	0.021	-0.005	15.014	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	272	ASP	-1	-0.783	-0.857	16.946	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	273	ILE	0	-0.052	-0.030	11.215	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	274	ASP	-1	-0.846	-0.912	11.791	0.084	0.084	0.000	0.000	0.000	0.000
215	A	275	ALA	0	0.007	0.013	8.340	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	276	THR	0	-0.031	-0.018	8.638	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	277	ILE	0	-0.014	-0.002	8.530	0.263	0.263	0.000	0.000	0.000	0.000
218	A	278	LYS	1	0.909	0.942	8.476	-1.210	-1.210	0.000	0.000	0.000	0.000
219	A	279	GLY	0	-0.009	0.008	9.851	0.259	0.259	0.000	0.000	0.000	0.000
220	A	280	ASN	0	0.023	-0.001	11.682	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	281	ARG	1	0.841	0.934	6.285	-1.489	-1.489	0.000	0.000	0.000	0.000
222	A	282	PHE	0	-0.005	-0.001	7.067	-0.158	-0.158	0.000	0.000	0.000	0.000
223	A	283	ALA	0	0.007	-0.004	3.288	0.101	0.384	0.052	-0.088	-0.247	0.000
224	A	284	GLY	0	-0.003	-0.001	5.009	-0.140	-0.095	-0.001	-0.002	-0.042	0.000
225	A	285	SER	0	0.023	0.021	6.889	-0.342	-0.342	0.000	0.000	0.000	0.000
226	A	286	ALA	0	0.009	0.034	9.592	0.099	0.099	0.000	0.000	0.000	0.000
227	A	287	ILE	0	-0.006	-0.013	11.779	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	288	ALA	0	0.019	0.010	15.109	0.024	0.024	0.000	0.000	0.000	0.000
229	A	289	LYS	1	0.836	0.904	17.759	0.058	0.058	0.000	0.000	0.000	0.000
230	A	290	ASN	0	0.008	0.013	21.188	0.009	0.009	0.000	0.000	0.000	0.000
231	A	291	THR	0	-0.072	-0.034	19.810	0.004	0.004	0.000	0.000	0.000	0.000
232	A	292	LYS	1	0.950	0.978	22.058	0.075	0.075	0.000	0.000	0.000	0.000
233	A	293	SER	0	-0.073	-0.047	24.712	0.002	0.002	0.000	0.000	0.000	0.000
234	A	294	SER	0	-0.040	-0.026	26.422	0.001	0.001	0.000	0.000	0.000	0.000
235	A	295	PHE	0	0.075	0.028	30.041	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	296	LEU	0	-0.038	-0.026	32.569	0.002	0.002	0.000	0.000	0.000	0.000
237	A	297	GLU	-1	-0.985	-0.993	29.838	-0.059	-0.059	0.000	0.000	0.000	0.000
238	A	298	PRO	0	0.002	0.050	27.948	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	299	ASN	0	-0.020	-0.028	22.557	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	300	PHE	0	0.051	0.011	20.508	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	301	PHE	0	-0.032	-0.006	18.156	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	302	ASN	0	-0.014	-0.003	19.428	0.000	0.000	0.000	0.000	0.000	0.000
243	A	303	LYS	1	0.963	0.978	15.478	0.208	0.208	0.000	0.000	0.000	0.000
244	A	304	ASN	0	0.042	0.018	12.947	0.020	0.020	0.000	0.000	0.000	0.000
245	A	305	ALA	0	0.007	0.004	8.493	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	306	ASP	-1	-0.822	-0.897	8.949	-0.326	-0.326	0.000	0.000	0.000	0.000
247	A	307	ASN	0	-0.055	-0.041	6.403	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	308	ARG	1	0.858	0.937	4.246	0.245	0.422	-0.001	-0.011	-0.164	0.000
249	A	309	LEU	0	-0.011	-0.001	5.224	-0.067	0.014	-0.001	-0.006	-0.073	0.000
250	A	310	GLU	-1	-0.767	-0.858	2.515	-0.178	1.192	0.829	-0.527	-1.671	0.000
251	A	311	GLY	0	0.064	0.024	4.281	-0.569	-0.428	0.000	-0.033	-0.108	0.000
252	A	312	GLY	0	-0.035	-0.015	7.115	0.632	0.632	0.000	0.000	0.000	0.000
253	A	313	PHE	0	-0.001	-0.002	9.835	-0.165	-0.165	0.000	0.000	0.000	0.000
254	A	314	TYR	0	-0.073	-0.034	10.568	0.115	0.115	0.000	0.000	0.000	0.000
255	A	315	GLY	0	0.048	0.041	16.039	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	316	GLU	-1	-0.926	-0.920	18.902	0.234	0.234	0.000	0.000	0.000	0.000
257	A	317	ASN	0	-0.112	-0.070	21.367	0.013	0.013	0.000	0.000	0.000	0.000
258	A	318	ALA	0	0.020	0.013	17.008	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	319	GLU	-1	-0.773	-0.842	18.256	0.195	0.195	0.000	0.000	0.000	0.000
260	A	320	GLU	-1	-0.717	-0.866	17.902	0.105	0.105	0.000	0.000	0.000	0.000
261	A	321	LEU	0	-0.033	-0.008	12.623	0.067	0.067	0.000	0.000	0.000	0.000
262	A	322	ALA	0	0.020	-0.003	12.199	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	323	GLY	0	0.005	0.001	8.487	0.174	0.174	0.000	0.000	0.000	0.000
264	A	324	LYS	1	0.862	0.953	3.674	1.107	1.326	0.001	-0.039	-0.180	0.000
265	A	325	PHE	0	0.013	0.001	6.839	-0.088	-0.088	0.000	0.000	0.000	0.000
266	A	326	LEU	0	0.009	0.015	7.371	0.125	0.125	0.000	0.000	0.000	0.000
267	A	327	THR	0	0.004	0.000	8.618	-0.109	-0.109	0.000	0.000	0.000	0.000
268	A	328	ASN	0	-0.020	-0.056	10.915	-0.126	-0.126	0.000	0.000	0.000	0.000
269	A	329	ASP	-1	-0.860	-0.868	12.017	-0.311	-0.311	0.000	0.000	0.000	0.000
270	A	330	ASN	0	-0.039	-0.015	11.866	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	331	SER	0	0.043	-0.024	13.653	0.029	0.029	0.000	0.000	0.000	0.000
272	A	332	VAL	0	-0.001	-0.023	14.062	0.041	0.041	0.000	0.000	0.000	0.000
273	A	333	PHE	0	-0.009	0.011	8.312	-0.071	-0.071	0.000	0.000	0.000	0.000
274	A	334	ALA	0	0.014	0.002	11.324	0.072	0.072	0.000	0.000	0.000	0.000
275	A	335	VAL	0	-0.033	-0.008	10.690	-0.067	-0.067	0.000	0.000	0.000	0.000
276	A	336	PHE	0	-0.002	-0.015	9.020	0.027	0.027	0.000	0.000	0.000	0.000
277	A	337	ALA	0	0.039	0.012	13.114	0.032	0.032	0.000	0.000	0.000	0.000
278	A	338	GLY	0	-0.003	0.002	15.678	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	339	LYS	1	0.922	0.950	17.902	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	340	GLN	0	-0.013	-0.002	20.403	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	341	ASP	-1	-0.939	-0.954	22.507	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:53:PRO)