FMO DATABASE

FMODB ID: YZY32

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3857344.933794
FMO2-HF: Nuclear repulsion	3749586.824102
FMO2-HF: Total energy	-107758.109692
FMO2-MP2: Total energy	-108080.102805

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.
-6.376	-1.662	1.982	-1.713	-4.984	-0.002

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 : 0.024 / q_NPA : 0.001

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	-0.017	0.001	3.831	-1.811	-0.233	-0.003	-0.646	-0.930	0.001
4	A	56	GLY	0	0.024	0.014	6.583	0.106	0.106	0.000	0.000	0.000	0.000
5	A	57	SER	0	-0.047	-0.020	9.518	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	58	VAL	0	-0.008	-0.010	5.719	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	59	LEU	0	-0.018	-0.001	9.076	0.060	0.060	0.000	0.000	0.000	0.000
8	A	60	ALA	0	0.036	0.037	10.853	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	61	ILE	0	0.063	0.024	12.825	0.045	0.045	0.000	0.000	0.000	0.000
10	A	62	PRO	0	-0.011	-0.012	16.173	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	63	LYS	1	0.818	0.909	15.707	0.331	0.331	0.000	0.000	0.000	0.000
12	A	64	ARG	1	0.870	0.924	20.420	0.152	0.152	0.000	0.000	0.000	0.000
13	A	65	ASN	0	0.027	0.025	24.129	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	66	GLN	0	0.001	-0.010	26.575	0.002	0.002	0.000	0.000	0.000	0.000
15	A	67	ALA	0	-0.017	0.003	29.808	0.005	0.005	0.000	0.000	0.000	0.000
16	A	68	TYR	0	-0.038	-0.020	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	69	ASP	-1	-0.731	-0.851	36.346	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	70	LYS	1	0.960	0.967	38.541	0.067	0.067	0.000	0.000	0.000	0.000
19	A	71	LYS	1	0.786	0.879	41.619	0.061	0.061	0.000	0.000	0.000	0.000
20	A	72	LYS	1	0.869	0.920	38.044	0.075	0.075	0.000	0.000	0.000	0.000
21	A	73	LEU	0	-0.034	-0.004	39.749	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	74	THR	0	0.020	0.022	33.973	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	75	HIS	0	0.018	0.002	32.169	0.003	0.003	0.000	0.000	0.000	0.000
24	A	76	LEU	0	-0.046	-0.025	31.417	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	77	GLU	-1	-0.914	-0.961	24.995	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	78	GLU	-1	-0.760	-0.862	27.084	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	79	HIS	0	-0.071	-0.061	19.992	0.008	0.008	0.000	0.000	0.000	0.000
28	A	80	VAL	0	0.039	0.045	20.070	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	81	PRO	0	-0.006	-0.009	16.477	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	82	LEU	0	-0.029	-0.014	12.450	0.008	0.008	0.000	0.000	0.000	0.000
31	A	83	ASP	-1	-0.757	-0.873	12.304	-0.444	-0.444	0.000	0.000	0.000	0.000
32	A	84	GLU	-1	-0.806	-0.882	6.784	-1.085	-1.085	0.000	0.000	0.000	0.000
33	A	85	ASN	0	-0.090	-0.057	8.626	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	86	ASN	0	-0.035	-0.030	10.798	0.082	0.082	0.000	0.000	0.000	0.000
35	A	87	ILE	0	-0.082	-0.020	6.888	0.017	0.017	0.000	0.000	0.000	0.000
36	A	88	THR	0	-0.012	-0.005	8.800	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	89	THR	0	0.012	-0.012	7.950	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	90	ALA	0	-0.022	-0.008	10.029	0.064	0.064	0.000	0.000	0.000	0.000
39	A	91	HIS	0	-0.003	-0.004	10.052	0.040	0.040	0.000	0.000	0.000	0.000
40	A	92	THR	0	0.008	0.003	13.924	0.027	0.027	0.000	0.000	0.000	0.000
41	A	93	ASN	0	0.052	0.026	16.292	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	94	PRO	0	0.051	0.027	14.735	0.007	0.007	0.000	0.000	0.000	0.000
43	A	95	LEU	0	0.037	0.021	17.641	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	96	PRO	0	-0.011	0.003	20.473	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	97	ALA	0	0.014	0.012	19.914	0.001	0.001	0.000	0.000	0.000	0.000
46	A	98	LEU	0	0.018	0.003	16.895	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	99	THR	0	-0.051	-0.037	21.379	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	100	LYS	1	0.839	0.897	24.822	0.042	0.042	0.000	0.000	0.000	0.000
49	A	101	GLU	-1	-0.778	-0.831	21.495	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	102	LEU	0	-0.008	-0.003	23.119	0.000	0.000	0.000	0.000	0.000	0.000
51	A	103	GLN	0	-0.021	-0.020	26.180	0.004	0.004	0.000	0.000	0.000	0.000
52	A	104	GLU	-1	-0.828	-0.893	28.275	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	105	ARG	1	0.754	0.832	23.339	0.115	0.115	0.000	0.000	0.000	0.000
54	A	106	TYR	0	-0.094	-0.074	26.412	0.001	0.001	0.000	0.000	0.000	0.000
55	A	107	GLU	-1	-0.906	-0.947	31.008	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	108	GLY	0	-0.026	0.001	33.093	0.000	0.000	0.000	0.000	0.000	0.000
57	A	109	GLY	0	-0.032	-0.021	31.719	0.000	0.000	0.000	0.000	0.000	0.000
58	A	110	LYS	1	0.818	0.895	30.329	0.069	0.069	0.000	0.000	0.000	0.000
59	A	111	ILE	0	0.050	0.041	25.577	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	112	TYR	0	-0.056	-0.024	26.519	0.011	0.011	0.000	0.000	0.000	0.000
61	A	113	GLN	0	0.003	-0.016	22.425	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	114	SER	0	0.031	0.035	20.305	0.006	0.006	0.000	0.000	0.000	0.000
63	A	115	ASP	-1	-0.832	-0.895	22.553	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	116	ASP	-1	-0.843	-0.894	22.061	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	117	LYS	1	0.822	0.895	23.019	0.068	0.068	0.000	0.000	0.000	0.000
66	A	118	TYR	0	-0.063	-0.048	19.973	0.004	0.004	0.000	0.000	0.000	0.000
67	A	119	LYS	1	0.905	0.960	21.934	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	120	PHE	0	-0.035	-0.018	18.538	0.010	0.010	0.000	0.000	0.000	0.000
69	A	121	VAL	0	-0.006	0.005	14.936	0.001	0.001	0.000	0.000	0.000	0.000
70	A	122	LYS	1	0.842	0.896	15.800	0.032	0.032	0.000	0.000	0.000	0.000
71	A	123	ALA	0	-0.002	-0.011	14.233	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	124	GLY	0	-0.003	0.011	15.340	0.026	0.026	0.000	0.000	0.000	0.000
73	A	125	TRP	0	0.020	0.002	16.206	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	126	ILE	0	-0.017	-0.014	18.818	0.022	0.022	0.000	0.000	0.000	0.000
75	A	127	PHE	0	-0.006	0.000	21.100	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	128	THR	0	0.050	0.027	23.778	0.011	0.011	0.000	0.000	0.000	0.000
77	A	129	GLY	0	0.078	0.040	27.113	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	130	LEU	0	-0.101	-0.053	23.954	0.006	0.006	0.000	0.000	0.000	0.000
79	A	131	ARG	1	0.836	0.923	28.561	0.075	0.075	0.000	0.000	0.000	0.000
80	A	132	PRO	0	0.034	0.024	30.092	0.002	0.002	0.000	0.000	0.000	0.000
81	A	133	ASP	-1	-0.921	-0.959	31.995	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	134	GLU	-1	-0.819	-0.882	34.076	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	135	THR	0	-0.014	-0.008	32.945	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	136	ILE	0	-0.016	-0.016	31.936	0.006	0.006	0.000	0.000	0.000	0.000
85	A	137	LYS	1	0.812	0.887	33.255	0.061	0.061	0.000	0.000	0.000	0.000
86	A	138	THR	0	-0.025	-0.034	33.682	0.003	0.003	0.000	0.000	0.000	0.000
87	A	139	ASP	-1	-0.785	-0.855	33.845	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	140	GLU	-1	-0.867	-0.912	37.230	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	141	ASP	-1	-0.938	-0.955	39.755	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	142	THR	0	-0.052	-0.044	36.996	0.000	0.000	0.000	0.000	0.000	0.000
91	A	143	ASP	-1	-0.848	-0.933	37.161	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	144	GLN	0	-0.046	-0.010	30.551	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	145	PRO	0	0.011	0.031	33.889	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	146	LYS	1	0.849	0.890	30.014	0.086	0.086	0.000	0.000	0.000	0.000
95	A	147	GLN	0	-0.015	-0.021	31.986	0.008	0.008	0.000	0.000	0.000	0.000
96	A	148	TYR	0	0.036	0.026	26.800	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	149	THR	0	0.036	0.017	27.826	0.005	0.005	0.000	0.000	0.000	0.000
98	A	150	LYS	1	0.837	0.919	28.612	0.067	0.067	0.000	0.000	0.000	0.000
99	A	151	GLY	0	0.023	-0.005	27.805	0.003	0.003	0.000	0.000	0.000	0.000
100	A	152	ASP	-1	-0.846	-0.879	22.855	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	153	GLY	0	0.025	-0.007	21.381	0.012	0.012	0.000	0.000	0.000	0.000
102	A	154	TYR	0	-0.067	-0.052	16.477	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	155	LEU	0	-0.027	-0.005	13.995	0.019	0.019	0.000	0.000	0.000	0.000
104	A	156	TYR	0	-0.027	-0.020	12.400	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	157	TYR	0	-0.023	-0.033	6.355	0.156	0.156	0.000	0.000	0.000	0.000
106	A	158	TYR	0	-0.033	-0.063	11.066	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	159	GLY	0	0.031	0.014	13.151	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	160	ASP	-1	-0.853	-0.891	15.076	0.091	0.091	0.000	0.000	0.000	0.000
109	A	161	ASN	0	-0.047	-0.048	17.244	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	162	PRO	0	0.039	0.015	12.643	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	163	THR	0	-0.039	-0.020	14.717	0.025	0.025	0.000	0.000	0.000	0.000
112	A	164	THR	0	-0.039	-0.034	14.128	0.041	0.041	0.000	0.000	0.000	0.000
113	A	165	GLY	0	0.041	0.033	15.272	0.014	0.014	0.000	0.000	0.000	0.000
114	A	166	LEU	0	-0.034	-0.015	17.811	0.019	0.019	0.000	0.000	0.000	0.000
115	A	167	ALA	0	0.024	0.021	17.747	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	168	LYS	1	0.759	0.851	19.180	-0.187	-0.187	0.000	0.000	0.000	0.000
117	A	169	GLY	0	0.070	0.041	21.919	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	170	VAL	0	-0.073	-0.042	20.766	0.009	0.009	0.000	0.000	0.000	0.000
119	A	171	ALA	0	0.016	0.015	19.910	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	172	ASN	0	-0.015	-0.008	19.859	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	173	TYR	0	-0.021	-0.021	17.717	0.011	0.011	0.000	0.000	0.000	0.000
122	A	174	THR	0	0.061	0.038	20.380	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	175	GLY	0	0.002	-0.007	19.738	0.012	0.012	0.000	0.000	0.000	0.000
124	A	176	HIS	0	-0.055	0.001	18.910	0.015	0.015	0.000	0.000	0.000	0.000
125	A	177	TRP	0	-0.026	-0.022	15.397	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	178	ASP	-1	-0.756	-0.840	15.841	-0.159	-0.159	0.000	0.000	0.000	0.000
127	A	179	PHE	0	-0.014	-0.016	15.100	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	180	VAL	0	-0.019	-0.008	15.030	0.036	0.036	0.000	0.000	0.000	0.000
129	A	181	THR	0	-0.007	-0.010	15.705	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	182	ASP	-1	-0.811	-0.874	18.022	-0.270	-0.270	0.000	0.000	0.000	0.000
131	A	183	VAL	0	-0.036	0.007	18.904	0.015	0.015	0.000	0.000	0.000	0.000
132	A	184	LYS	1	0.887	0.932	22.586	0.187	0.187	0.000	0.000	0.000	0.000
133	A	185	ARG	1	0.777	0.857	25.412	0.122	0.122	0.000	0.000	0.000	0.000
134	A	186	GLU	-1	-0.870	-0.912	28.792	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	187	ARG	1	0.656	0.814	21.591	0.205	0.205	0.000	0.000	0.000	0.000
136	A	188	GLU	-1	-0.788	-0.862	27.737	-0.150	-0.150	0.000	0.000	0.000	0.000
137	A	189	SER	0	-0.036	-0.020	30.430	0.008	0.008	0.000	0.000	0.000	0.000
138	A	198	GLN	0	0.005	0.000	38.201	0.001	0.001	0.000	0.000	0.000	0.000
139	A	199	ALA	0	0.001	-0.003	33.476	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	200	PHE	0	-0.019	-0.004	29.609	0.004	0.004	0.000	0.000	0.000	0.000
141	A	201	GLY	0	0.075	0.025	28.246	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	202	GLY	0	0.041	0.014	26.706	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	203	GLY	0	0.003	0.032	28.074	0.003	0.003	0.000	0.000	0.000	0.000
144	A	204	SER	0	0.011	-0.024	30.305	0.012	0.012	0.000	0.000	0.000	0.000
145	A	205	GLY	0	-0.025	0.008	31.367	0.003	0.003	0.000	0.000	0.000	0.000
146	A	206	TYR	0	0.019	-0.009	24.844	0.004	0.004	0.000	0.000	0.000	0.000
147	A	207	LYS	1	0.829	0.926	27.044	0.103	0.103	0.000	0.000	0.000	0.000
148	A	208	MET	0	0.020	0.051	23.098	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	209	ASP	-1	-0.771	-0.857	28.252	-0.099	-0.099	0.000	0.000	0.000	0.000
150	A	210	SER	0	0.002	-0.013	29.417	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	211	GLY	0	0.092	0.054	29.534	0.000	0.000	0.000	0.000	0.000	0.000
152	A	212	PHE	0	-0.042	-0.017	24.043	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	213	GLY	0	0.008	-0.001	23.897	0.000	0.000	0.000	0.000	0.000	0.000
154	A	214	ASP	-1	-0.804	-0.914	24.891	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	215	GLU	-1	-0.904	-0.950	27.404	-0.112	-0.112	0.000	0.000	0.000	0.000
156	A	216	VAL	0	0.015	-0.002	22.926	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	217	GLY	0	0.019	0.023	20.125	0.000	0.000	0.000	0.000	0.000	0.000
158	A	218	ALA	0	0.009	-0.010	21.152	0.012	0.012	0.000	0.000	0.000	0.000
159	A	219	THR	0	0.026	-0.008	19.792	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	220	SER	0	-0.011	-0.043	19.959	0.009	0.009	0.000	0.000	0.000	0.000
161	A	221	PHE	0	-0.013	0.006	21.341	0.016	0.016	0.000	0.000	0.000	0.000
162	A	222	ALA	0	0.034	0.019	24.100	0.015	0.015	0.000	0.000	0.000	0.000
163	A	223	GLU	-1	-0.742	-0.856	23.222	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	224	GLN	0	-0.077	-0.054	26.254	0.007	0.007	0.000	0.000	0.000	0.000
165	A	225	VAL	0	-0.041	-0.021	28.823	0.001	0.001	0.000	0.000	0.000	0.000
166	A	226	PHE	0	0.004	-0.005	31.670	0.004	0.004	0.000	0.000	0.000	0.000
167	A	227	GLY	0	-0.028	-0.018	35.251	0.001	0.001	0.000	0.000	0.000	0.000
168	A	228	GLN	0	-0.002	0.014	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	229	TYR	0	0.016	-0.001	33.279	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	230	ALA	0	-0.001	0.000	31.285	0.000	0.000	0.000	0.000	0.000	0.000
171	A	231	PRO	0	-0.023	0.004	25.893	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	232	ARG	1	0.782	0.874	27.102	0.112	0.112	0.000	0.000	0.000	0.000
173	A	233	GLN	0	0.052	-0.003	24.228	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	234	GLY	0	-0.014	-0.001	24.890	0.006	0.006	0.000	0.000	0.000	0.000
175	A	235	ASN	0	0.005	-0.013	25.291	0.014	0.014	0.000	0.000	0.000	0.000
176	A	236	HIS	0	0.001	0.000	20.261	0.005	0.005	0.000	0.000	0.000	0.000
177	A	237	ARG	1	0.939	0.970	20.722	0.069	0.069	0.000	0.000	0.000	0.000
178	A	238	ALA	0	0.001	0.001	16.877	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	239	VAL	0	-0.017	-0.013	18.569	0.024	0.024	0.000	0.000	0.000	0.000
180	A	240	PHE	0	0.014	-0.009	13.472	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	241	LYS	1	0.885	0.946	17.392	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	242	ALA	0	0.027	0.020	15.837	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	243	ASP	-1	-0.808	-0.912	16.268	0.066	0.066	0.000	0.000	0.000	0.000
184	A	244	PHE	0	0.033	0.012	15.079	0.024	0.024	0.000	0.000	0.000	0.000
185	A	245	ASP	-1	-0.835	-0.895	17.582	0.174	0.174	0.000	0.000	0.000	0.000
186	A	246	ALA	0	-0.001	-0.007	18.439	0.011	0.011	0.000	0.000	0.000	0.000
187	A	247	LYS	1	0.839	0.927	13.710	-0.240	-0.240	0.000	0.000	0.000	0.000
188	A	248	LYS	1	0.841	0.918	12.198	0.065	0.065	0.000	0.000	0.000	0.000
189	A	249	LEU	0	0.002	0.003	11.181	0.021	0.021	0.000	0.000	0.000	0.000
190	A	250	THR	0	-0.028	-0.009	12.945	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	251	GLY	0	0.042	0.003	15.403	0.021	0.021	0.000	0.000	0.000	0.000
192	A	252	THR	0	-0.046	-0.019	16.636	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	253	LEU	0	-0.022	0.004	13.363	0.007	0.007	0.000	0.000	0.000	0.000
194	A	254	SER	0	0.010	-0.019	18.020	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	255	THR	0	-0.033	-0.015	21.486	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	256	LYS	1	0.766	0.897	23.770	0.091	0.091	0.000	0.000	0.000	0.000
197	A	257	GLN	0	0.022	0.002	27.348	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	258	LYS	1	0.854	0.913	30.071	0.067	0.067	0.000	0.000	0.000	0.000
199	A	259	ALA	0	0.021	0.018	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	260	ILE	0	0.042	0.007	36.006	0.001	0.001	0.000	0.000	0.000	0.000
201	A	261	ALA	0	0.025	0.011	38.709	0.000	0.000	0.000	0.000	0.000	0.000
202	A	262	SER	0	0.024	0.008	40.471	0.000	0.000	0.000	0.000	0.000	0.000
203	A	263	SER	0	-0.031	0.007	36.732	0.000	0.000	0.000	0.000	0.000	0.000
204	A	264	PRO	0	0.053	0.030	35.865	0.001	0.001	0.000	0.000	0.000	0.000
205	A	265	GLU	-1	-0.814	-0.910	31.721	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	266	THR	0	-0.024	-0.003	30.918	0.001	0.001	0.000	0.000	0.000	0.000
207	A	267	TYR	0	0.017	-0.008	25.499	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	268	VAL	0	-0.024	-0.002	24.819	0.005	0.005	0.000	0.000	0.000	0.000
209	A	269	ASP	-1	-0.811	-0.891	21.114	-0.142	-0.142	0.000	0.000	0.000	0.000
210	A	270	ARG	1	0.766	0.877	18.769	0.171	0.171	0.000	0.000	0.000	0.000
211	A	271	TYR	0	-0.009	-0.033	14.276	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	272	ASP	-1	-0.782	-0.854	16.297	-0.140	-0.140	0.000	0.000	0.000	0.000
213	A	273	ILE	0	-0.026	-0.019	10.724	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	274	ASP	-1	-0.832	-0.904	11.823	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	275	ALA	0	0.010	0.014	8.510	-0.103	-0.103	0.000	0.000	0.000	0.000
216	A	276	THR	0	-0.030	-0.023	8.814	0.028	0.028	0.000	0.000	0.000	0.000
217	A	277	ILE	0	-0.033	-0.008	8.664	0.127	0.127	0.000	0.000	0.000	0.000
218	A	278	LYS	1	0.915	0.944	8.278	-1.363	-1.363	0.000	0.000	0.000	0.000
219	A	279	GLY	0	0.026	0.021	9.682	0.228	0.228	0.000	0.000	0.000	0.000
220	A	280	ASN	0	0.020	-0.007	10.100	0.065	0.065	0.000	0.000	0.000	0.000
221	A	281	ARG	1	0.825	0.925	5.428	-0.557	-0.557	0.000	0.000	0.000	0.000
222	A	282	PHE	0	0.024	0.008	6.762	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	283	ALA	0	-0.005	-0.002	3.454	-0.384	-0.110	0.026	-0.078	-0.222	0.000
224	A	284	GLY	0	0.020	0.007	5.349	0.213	0.250	-0.001	-0.001	-0.035	0.000
225	A	285	SER	0	0.033	0.020	6.523	-0.347	-0.347	0.000	0.000	0.000	0.000
226	A	286	ALA	0	0.027	0.033	9.186	0.091	0.091	0.000	0.000	0.000	0.000
227	A	287	ILE	0	-0.037	-0.029	11.322	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	288	ALA	0	0.035	0.017	14.802	0.028	0.028	0.000	0.000	0.000	0.000
229	A	289	LYS	1	0.769	0.887	17.404	0.176	0.176	0.000	0.000	0.000	0.000
230	A	290	ASN	0	0.005	-0.002	20.644	0.014	0.014	0.000	0.000	0.000	0.000
231	A	291	THR	0	-0.053	-0.026	19.644	0.012	0.012	0.000	0.000	0.000	0.000
232	A	292	LYS	1	0.822	0.919	21.818	0.122	0.122	0.000	0.000	0.000	0.000
233	A	293	SER	0	-0.032	-0.059	24.534	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	294	SER	0	0.004	-0.004	26.408	0.008	0.008	0.000	0.000	0.000	0.000
235	A	295	PHE	0	0.027	0.007	30.007	0.000	0.000	0.000	0.000	0.000	0.000
236	A	296	LEU	0	-0.015	-0.010	32.660	0.004	0.004	0.000	0.000	0.000	0.000
237	A	297	GLU	-1	-0.885	-0.918	29.336	-0.111	-0.111	0.000	0.000	0.000	0.000
238	A	298	PRO	0	-0.045	0.008	27.836	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	299	ASN	0	-0.006	-0.030	22.323	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	300	PHE	0	0.028	0.005	20.138	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	301	PHE	0	-0.017	0.007	17.873	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	302	ASN	0	-0.012	-0.004	19.173	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	303	LYS	1	0.874	0.928	15.766	0.299	0.299	0.000	0.000	0.000	0.000
244	A	304	ASN	0	0.032	0.005	12.819	0.021	0.021	0.000	0.000	0.000	0.000
245	A	305	ALA	0	0.016	0.016	8.482	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	306	ASP	-1	-0.821	-0.898	8.361	-0.577	-0.577	0.000	0.000	0.000	0.000
247	A	307	ASN	0	-0.094	-0.051	6.230	0.015	0.015	0.000	0.000	0.000	0.000
248	A	308	ARG	1	0.770	0.862	4.405	0.290	0.499	-0.001	-0.017	-0.191	0.000
249	A	309	LEU	0	0.006	0.012	5.079	0.006	0.103	-0.001	-0.011	-0.085	0.000
250	A	310	GLU	-1	-0.792	-0.870	2.445	-2.815	-1.238	1.657	-0.623	-2.611	-0.004
251	A	311	GLY	0	0.059	0.026	4.459	-0.130	-0.028	-0.001	-0.023	-0.078	0.000
252	A	312	GLY	0	-0.040	-0.022	6.846	0.355	0.355	0.000	0.000	0.000	0.000
253	A	313	PHE	0	-0.002	-0.003	9.479	-0.109	-0.109	0.000	0.000	0.000	0.000
254	A	314	TYR	0	-0.045	-0.023	10.757	0.074	0.074	0.000	0.000	0.000	0.000
255	A	315	GLY	0	0.042	0.032	15.703	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	316	GLU	-1	-0.936	-0.966	18.474	0.166	0.166	0.000	0.000	0.000	0.000
257	A	317	ASN	0	-0.075	-0.059	20.838	0.022	0.022	0.000	0.000	0.000	0.000
258	A	318	ALA	0	-0.008	0.006	16.687	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	319	GLU	-1	-0.783	-0.857	18.041	0.087	0.087	0.000	0.000	0.000	0.000
260	A	320	GLU	-1	-0.753	-0.889	17.841	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	321	LEU	0	-0.049	-0.014	12.924	0.043	0.043	0.000	0.000	0.000	0.000
262	A	322	ALA	0	0.025	0.000	12.003	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	323	GLY	0	0.013	-0.002	8.565	0.062	0.062	0.000	0.000	0.000	0.000
264	A	324	LYS	1	0.801	0.910	2.721	2.024	2.864	0.306	-0.314	-0.832	0.001
265	A	325	PHE	0	-0.003	-0.020	6.534	-0.157	-0.157	0.000	0.000	0.000	0.000
266	A	326	LEU	0	-0.007	0.009	7.423	0.137	0.137	0.000	0.000	0.000	0.000
267	A	327	THR	0	-0.013	-0.024	8.799	-0.100	-0.100	0.000	0.000	0.000	0.000
268	A	328	ASN	0	-0.024	-0.039	11.223	-0.123	-0.123	0.000	0.000	0.000	0.000
269	A	329	ASP	-1	-0.789	-0.852	12.260	-0.369	-0.369	0.000	0.000	0.000	0.000
270	A	330	ASN	0	-0.035	-0.010	11.179	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	331	SER	0	0.042	0.011	13.860	0.032	0.032	0.000	0.000	0.000	0.000
272	A	332	VAL	0	-0.003	-0.012	14.347	0.044	0.044	0.000	0.000	0.000	0.000
273	A	333	PHE	0	0.015	0.016	7.781	-0.078	-0.078	0.000	0.000	0.000	0.000
274	A	334	ALA	0	0.002	-0.004	10.858	0.098	0.098	0.000	0.000	0.000	0.000
275	A	335	VAL	0	-0.027	-0.004	10.324	-0.119	-0.119	0.000	0.000	0.000	0.000
276	A	336	PHE	0	-0.008	-0.007	8.773	0.067	0.067	0.000	0.000	0.000	0.000
277	A	337	ALA	0	0.026	0.009	13.208	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	338	GLY	0	0.006	-0.001	15.832	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	339	LYS	1	0.858	0.928	17.759	0.046	0.046	0.000	0.000	0.000	0.000
280	A	340	GLN	0	-0.030	-0.021	20.165	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	341	ASP	-1	-0.962	-0.975	22.234	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:PRO)