FMO DATABASE

FMODB ID: 523MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3856447.128138
FMO2-HF: Nuclear repulsion	3748690.007722
FMO2-HF: Total energy	-107757.120417
FMO2-MP2: Total energy	-108079.189925

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.
-6.969	-3.295	4.291	-2.805	-5.156	-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 : -0.031 / q_NPA : -0.020

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	-0.008	-0.001	3.783	-3.191	-0.842	-0.027	-1.058	-1.263	0.000
4	A	56	GLY	0	0.048	0.032	6.702	0.255	0.255	0.000	0.000	0.000	0.000
5	A	57	SER	0	-0.060	-0.008	8.883	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	58	VAL	0	-0.018	-0.007	5.848	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	59	LEU	0	-0.022	-0.002	9.162	0.085	0.085	0.000	0.000	0.000	0.000
8	A	60	ALA	0	0.040	0.028	11.427	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	61	ILE	0	0.061	0.029	13.286	0.049	0.049	0.000	0.000	0.000	0.000
10	A	62	PRO	0	-0.022	-0.010	16.758	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	63	LYS	1	0.812	0.904	16.060	0.320	0.320	0.000	0.000	0.000	0.000
12	A	64	ARG	1	0.893	0.930	20.633	0.156	0.156	0.000	0.000	0.000	0.000
13	A	65	ASN	0	0.019	0.018	24.325	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	66	GLN	0	-0.011	-0.021	26.840	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	67	ALA	0	0.010	0.024	30.274	0.006	0.006	0.000	0.000	0.000	0.000
16	A	68	TYR	0	0.029	0.018	33.824	0.000	0.000	0.000	0.000	0.000	0.000
17	A	69	ASP	-1	-0.692	-0.835	36.651	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	70	LYS	1	0.934	0.954	38.875	0.068	0.068	0.000	0.000	0.000	0.000
19	A	71	LYS	1	0.812	0.902	41.883	0.063	0.063	0.000	0.000	0.000	0.000
20	A	72	LYS	1	0.893	0.943	38.803	0.081	0.081	0.000	0.000	0.000	0.000
21	A	73	LEU	0	-0.068	-0.020	40.348	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	74	THR	0	0.037	0.029	34.515	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	75	HIS	0	0.006	-0.007	32.820	0.003	0.003	0.000	0.000	0.000	0.000
24	A	76	LEU	0	-0.062	-0.043	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	77	GLU	-1	-0.916	-0.955	25.324	-0.177	-0.177	0.000	0.000	0.000	0.000
26	A	78	GLU	-1	-0.823	-0.883	28.074	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	79	HIS	0	-0.053	-0.054	20.092	0.010	0.010	0.000	0.000	0.000	0.000
28	A	80	VAL	0	0.040	0.043	20.152	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	81	PRO	0	-0.011	-0.003	17.008	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	82	LEU	0	-0.012	-0.010	12.958	0.008	0.008	0.000	0.000	0.000	0.000
31	A	83	ASP	-1	-0.762	-0.883	13.017	-0.492	-0.492	0.000	0.000	0.000	0.000
32	A	84	GLU	-1	-0.860	-0.921	6.870	-1.247	-1.247	0.000	0.000	0.000	0.000
33	A	85	ASN	0	-0.075	-0.052	8.744	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	86	ASN	0	-0.072	-0.050	11.016	0.089	0.089	0.000	0.000	0.000	0.000
35	A	87	ILE	0	-0.084	-0.021	7.130	0.033	0.033	0.000	0.000	0.000	0.000
36	A	88	THR	0	0.014	0.021	9.120	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	89	THR	0	0.031	-0.008	7.888	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	90	ALA	0	-0.012	-0.012	9.727	0.062	0.062	0.000	0.000	0.000	0.000
39	A	91	HIS	0	-0.013	-0.005	10.528	0.075	0.075	0.000	0.000	0.000	0.000
40	A	92	THR	0	-0.012	-0.012	13.989	0.038	0.038	0.000	0.000	0.000	0.000
41	A	93	ASN	0	0.086	0.033	15.984	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	94	PRO	0	0.026	0.021	14.705	0.001	0.001	0.000	0.000	0.000	0.000
43	A	95	LEU	0	0.030	0.012	17.406	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	96	PRO	0	-0.017	0.007	20.341	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	97	ALA	0	0.035	0.015	19.490	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	98	LEU	0	0.010	0.016	16.946	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	99	THR	0	-0.041	-0.038	21.210	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	100	LYS	1	0.826	0.897	24.494	0.051	0.051	0.000	0.000	0.000	0.000
49	A	101	GLU	-1	-0.772	-0.844	21.596	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	102	LEU	0	-0.037	-0.019	23.128	0.002	0.002	0.000	0.000	0.000	0.000
51	A	103	GLN	0	-0.021	-0.013	26.235	0.004	0.004	0.000	0.000	0.000	0.000
52	A	104	GLU	-1	-0.839	-0.891	28.171	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	105	ARG	1	0.752	0.845	22.949	0.124	0.124	0.000	0.000	0.000	0.000
54	A	106	TYR	0	-0.116	-0.084	26.468	0.002	0.002	0.000	0.000	0.000	0.000
55	A	107	GLU	-1	-0.918	-0.945	30.879	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	108	GLY	0	0.016	0.018	33.629	0.003	0.003	0.000	0.000	0.000	0.000
57	A	109	GLY	0	-0.058	-0.027	31.953	0.001	0.001	0.000	0.000	0.000	0.000
58	A	110	LYS	1	0.859	0.927	30.607	0.055	0.055	0.000	0.000	0.000	0.000
59	A	111	ILE	0	0.046	0.022	25.976	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	112	TYR	0	-0.052	-0.024	26.996	0.011	0.011	0.000	0.000	0.000	0.000
61	A	113	GLN	0	0.023	-0.006	23.066	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	114	SER	0	0.023	0.035	21.076	0.001	0.001	0.000	0.000	0.000	0.000
63	A	115	ASP	-1	-0.815	-0.884	23.102	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	116	ASP	-1	-0.839	-0.894	22.198	0.002	0.002	0.000	0.000	0.000	0.000
65	A	117	LYS	1	0.836	0.898	23.209	0.028	0.028	0.000	0.000	0.000	0.000
66	A	118	TYR	0	-0.076	-0.052	19.797	0.010	0.010	0.000	0.000	0.000	0.000
67	A	119	LYS	1	0.921	0.959	21.408	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	120	PHE	0	-0.034	-0.020	18.121	0.000	0.000	0.000	0.000	0.000	0.000
69	A	121	VAL	0	-0.024	-0.001	14.683	0.006	0.006	0.000	0.000	0.000	0.000
70	A	122	LYS	1	0.824	0.891	15.995	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	123	ALA	0	0.029	-0.006	14.650	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	124	GLY	0	-0.014	0.014	15.949	0.021	0.021	0.000	0.000	0.000	0.000
73	A	125	TRP	0	0.005	-0.005	16.826	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	126	ILE	0	-0.007	-0.018	19.323	0.021	0.021	0.000	0.000	0.000	0.000
75	A	127	PHE	0	-0.024	-0.005	21.543	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	128	THR	0	0.052	0.026	24.173	0.016	0.016	0.000	0.000	0.000	0.000
77	A	129	GLY	0	0.027	0.038	27.105	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	130	LEU	0	-0.085	-0.049	24.015	0.006	0.006	0.000	0.000	0.000	0.000
79	A	131	ARG	1	0.849	0.903	28.674	0.068	0.068	0.000	0.000	0.000	0.000
80	A	132	PRO	0	0.032	0.018	29.613	0.003	0.003	0.000	0.000	0.000	0.000
81	A	133	ASP	-1	-0.900	-0.937	32.055	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	134	GLU	-1	-0.841	-0.896	34.206	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	135	THR	0	0.005	-0.001	33.134	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	136	ILE	0	-0.012	-0.019	32.386	0.006	0.006	0.000	0.000	0.000	0.000
85	A	137	LYS	1	0.809	0.898	33.379	0.062	0.062	0.000	0.000	0.000	0.000
86	A	138	THR	0	-0.033	-0.025	33.712	0.003	0.003	0.000	0.000	0.000	0.000
87	A	139	ASP	-1	-0.796	-0.872	33.860	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	140	GLU	-1	-0.837	-0.911	37.234	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	141	ASP	-1	-0.964	-0.967	39.740	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	142	THR	0	-0.060	-0.047	37.358	0.000	0.000	0.000	0.000	0.000	0.000
91	A	143	ASP	-1	-0.897	-0.954	37.240	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	144	GLN	0	-0.043	-0.011	30.848	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	145	PRO	0	0.030	0.041	34.361	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	146	LYS	1	0.816	0.874	30.058	0.095	0.095	0.000	0.000	0.000	0.000
95	A	147	GLN	0	0.004	-0.023	31.983	0.008	0.008	0.000	0.000	0.000	0.000
96	A	148	TYR	0	0.028	0.028	26.381	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	149	THR	0	0.039	0.024	28.115	0.005	0.005	0.000	0.000	0.000	0.000
98	A	150	LYS	1	0.849	0.929	28.690	0.064	0.064	0.000	0.000	0.000	0.000
99	A	151	GLY	0	0.024	-0.001	28.180	0.002	0.002	0.000	0.000	0.000	0.000
100	A	152	ASP	-1	-0.812	-0.879	23.118	-0.148	-0.148	0.000	0.000	0.000	0.000
101	A	153	GLY	0	0.010	-0.014	21.628	0.013	0.013	0.000	0.000	0.000	0.000
102	A	154	TYR	0	-0.039	-0.048	16.648	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	155	LEU	0	-0.031	-0.006	14.454	0.023	0.023	0.000	0.000	0.000	0.000
104	A	156	TYR	0	-0.025	-0.018	13.016	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	157	TYR	0	-0.003	-0.024	6.597	0.132	0.132	0.000	0.000	0.000	0.000
106	A	158	TYR	0	-0.052	-0.082	11.480	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	159	GLY	0	0.018	0.008	13.342	0.005	0.005	0.000	0.000	0.000	0.000
108	A	160	ASP	-1	-0.830	-0.880	14.497	0.129	0.129	0.000	0.000	0.000	0.000
109	A	161	ASN	0	-0.064	-0.051	17.254	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	162	PRO	0	0.031	0.010	12.734	0.004	0.004	0.000	0.000	0.000	0.000
111	A	163	THR	0	0.021	0.007	14.240	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	164	THR	0	-0.065	-0.053	14.219	0.025	0.025	0.000	0.000	0.000	0.000
113	A	165	GLY	0	0.067	0.048	15.527	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	166	LEU	0	-0.030	-0.014	18.014	0.035	0.035	0.000	0.000	0.000	0.000
115	A	167	ALA	0	0.020	0.013	17.612	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	168	LYS	1	0.749	0.845	19.437	-0.269	-0.269	0.000	0.000	0.000	0.000
117	A	169	GLY	0	0.099	0.051	21.206	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	170	VAL	0	-0.063	-0.026	20.856	0.018	0.018	0.000	0.000	0.000	0.000
119	A	171	ALA	0	0.007	0.019	19.801	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	172	ASN	0	-0.016	-0.015	20.118	0.010	0.010	0.000	0.000	0.000	0.000
121	A	173	TYR	0	-0.028	-0.037	17.444	0.009	0.009	0.000	0.000	0.000	0.000
122	A	174	THR	0	0.045	0.026	19.843	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	175	GLY	0	-0.002	-0.010	19.475	0.013	0.013	0.000	0.000	0.000	0.000
124	A	176	HIS	0	-0.040	0.018	18.611	0.013	0.013	0.000	0.000	0.000	0.000
125	A	177	TRP	0	-0.021	-0.015	15.609	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	178	ASP	-1	-0.793	-0.861	15.987	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	179	PHE	0	0.003	-0.015	15.370	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	180	VAL	0	-0.012	-0.001	15.439	0.029	0.029	0.000	0.000	0.000	0.000
129	A	181	THR	0	-0.009	-0.005	15.966	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	182	ASP	-1	-0.838	-0.881	17.872	-0.257	-0.257	0.000	0.000	0.000	0.000
131	A	183	VAL	0	-0.013	-0.004	19.058	0.018	0.018	0.000	0.000	0.000	0.000
132	A	184	LYS	1	0.904	0.955	22.789	0.174	0.174	0.000	0.000	0.000	0.000
133	A	185	ARG	1	0.804	0.877	25.428	0.121	0.121	0.000	0.000	0.000	0.000
134	A	186	GLU	-1	-0.884	-0.932	28.839	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	187	ARG	1	0.657	0.822	21.396	0.193	0.193	0.000	0.000	0.000	0.000
136	A	188	GLU	-1	-0.811	-0.877	27.372	-0.136	-0.136	0.000	0.000	0.000	0.000
137	A	189	SER	0	-0.010	-0.004	30.086	0.007	0.007	0.000	0.000	0.000	0.000
138	A	198	GLN	0	-0.017	-0.012	38.098	0.001	0.001	0.000	0.000	0.000	0.000
139	A	199	ALA	0	0.000	-0.009	33.226	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	200	PHE	0	-0.001	0.004	29.640	0.003	0.003	0.000	0.000	0.000	0.000
141	A	201	GLY	0	0.078	0.031	28.026	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	202	GLY	0	0.046	0.036	26.982	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	203	GLY	0	-0.007	0.006	27.831	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	204	SER	0	0.027	-0.002	30.005	0.010	0.010	0.000	0.000	0.000	0.000
145	A	205	GLY	0	-0.028	0.002	31.628	0.003	0.003	0.000	0.000	0.000	0.000
146	A	206	TYR	0	0.039	0.003	24.922	0.001	0.001	0.000	0.000	0.000	0.000
147	A	207	LYS	1	0.841	0.926	27.230	0.083	0.083	0.000	0.000	0.000	0.000
148	A	208	MET	0	0.014	0.051	23.178	0.000	0.000	0.000	0.000	0.000	0.000
149	A	209	ASP	-1	-0.762	-0.850	28.420	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	210	SER	0	-0.005	-0.026	29.757	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	211	GLY	0	0.083	0.047	30.343	0.001	0.001	0.000	0.000	0.000	0.000
152	A	212	PHE	0	-0.050	-0.030	24.683	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	213	GLY	0	-0.002	0.003	24.059	0.001	0.001	0.000	0.000	0.000	0.000
154	A	214	ASP	-1	-0.814	-0.923	25.042	-0.132	-0.132	0.000	0.000	0.000	0.000
155	A	215	GLU	-1	-0.935	-0.959	27.478	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	216	VAL	0	-0.028	-0.026	23.340	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	217	GLY	0	0.033	0.034	20.744	0.001	0.001	0.000	0.000	0.000	0.000
158	A	218	ALA	0	0.012	-0.005	21.772	0.012	0.012	0.000	0.000	0.000	0.000
159	A	219	THR	0	0.025	-0.014	20.428	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	220	SER	0	0.005	-0.036	20.296	0.006	0.006	0.000	0.000	0.000	0.000
161	A	221	PHE	0	-0.043	0.000	21.927	0.013	0.013	0.000	0.000	0.000	0.000
162	A	222	ALA	0	0.064	0.030	24.573	0.012	0.012	0.000	0.000	0.000	0.000
163	A	223	GLU	-1	-0.764	-0.884	23.478	-0.128	-0.128	0.000	0.000	0.000	0.000
164	A	224	GLN	0	-0.089	-0.065	26.569	0.008	0.008	0.000	0.000	0.000	0.000
165	A	225	VAL	0	-0.035	-0.010	28.938	0.002	0.002	0.000	0.000	0.000	0.000
166	A	226	PHE	0	0.006	-0.007	31.728	0.002	0.002	0.000	0.000	0.000	0.000
167	A	227	GLY	0	-0.030	-0.016	35.464	0.002	0.002	0.000	0.000	0.000	0.000
168	A	228	GLN	0	-0.004	0.016	30.428	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	229	TYR	0	0.005	-0.015	33.911	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	230	ALA	0	-0.014	-0.016	31.677	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	231	PRO	0	0.014	0.026	26.797	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	232	ARG	1	0.776	0.884	27.524	0.089	0.089	0.000	0.000	0.000	0.000
173	A	233	GLN	0	0.021	-0.025	24.820	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	234	GLY	0	0.000	0.008	24.881	0.006	0.006	0.000	0.000	0.000	0.000
175	A	235	ASN	0	-0.005	-0.009	25.448	0.013	0.013	0.000	0.000	0.000	0.000
176	A	236	HIS	0	-0.014	-0.004	20.478	0.003	0.003	0.000	0.000	0.000	0.000
177	A	237	ARG	1	0.938	0.967	21.584	0.018	0.018	0.000	0.000	0.000	0.000
178	A	238	ALA	0	0.003	0.003	16.995	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	239	VAL	0	-0.017	-0.002	18.726	0.018	0.018	0.000	0.000	0.000	0.000
180	A	240	PHE	0	0.023	-0.004	13.391	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	241	LYS	1	0.897	0.964	17.063	-0.107	-0.107	0.000	0.000	0.000	0.000
182	A	242	ALA	0	0.014	0.011	16.045	0.012	0.012	0.000	0.000	0.000	0.000
183	A	243	ASP	-1	-0.821	-0.918	16.732	0.146	0.146	0.000	0.000	0.000	0.000
184	A	244	PHE	0	0.023	0.000	15.035	0.035	0.035	0.000	0.000	0.000	0.000
185	A	245	ASP	-1	-0.855	-0.911	17.834	0.243	0.243	0.000	0.000	0.000	0.000
186	A	246	ALA	0	-0.023	-0.013	18.448	0.012	0.012	0.000	0.000	0.000	0.000
187	A	247	LYS	1	0.856	0.939	13.547	-0.367	-0.367	0.000	0.000	0.000	0.000
188	A	248	LYS	1	0.861	0.917	12.084	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	249	LEU	0	0.002	0.004	10.989	0.009	0.009	0.000	0.000	0.000	0.000
190	A	250	THR	0	0.001	0.003	12.843	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	251	GLY	0	0.050	0.006	15.466	0.021	0.021	0.000	0.000	0.000	0.000
192	A	252	THR	0	-0.040	-0.020	16.889	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	253	LEU	0	-0.017	0.005	13.942	0.012	0.012	0.000	0.000	0.000	0.000
194	A	254	SER	0	0.010	-0.020	18.566	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	255	THR	0	-0.020	-0.008	21.963	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	256	LYS	1	0.798	0.905	24.121	0.051	0.051	0.000	0.000	0.000	0.000
197	A	257	GLN	0	0.009	0.002	27.610	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	258	LYS	1	0.880	0.912	30.154	0.043	0.043	0.000	0.000	0.000	0.000
199	A	259	ALA	0	-0.015	0.003	33.752	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	260	ILE	0	0.057	0.015	36.038	0.000	0.000	0.000	0.000	0.000	0.000
201	A	261	ALA	0	0.030	0.012	38.781	0.001	0.001	0.000	0.000	0.000	0.000
202	A	262	SER	0	0.026	0.004	40.752	0.001	0.001	0.000	0.000	0.000	0.000
203	A	263	SER	0	-0.044	0.003	37.199	0.001	0.001	0.000	0.000	0.000	0.000
204	A	264	PRO	0	0.064	0.041	36.335	0.001	0.001	0.000	0.000	0.000	0.000
205	A	265	GLU	-1	-0.840	-0.917	32.192	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	266	THR	0	-0.031	-0.013	30.749	0.003	0.003	0.000	0.000	0.000	0.000
207	A	267	TYR	0	0.032	0.002	25.506	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	268	VAL	0	-0.033	-0.003	24.843	0.003	0.003	0.000	0.000	0.000	0.000
209	A	269	ASP	-1	-0.801	-0.895	21.853	-0.077	-0.077	0.000	0.000	0.000	0.000
210	A	270	ARG	1	0.777	0.884	19.060	0.124	0.124	0.000	0.000	0.000	0.000
211	A	271	TYR	0	0.016	-0.007	14.602	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	272	ASP	-1	-0.784	-0.857	16.860	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	273	ILE	0	-0.034	-0.021	11.267	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	274	ASP	-1	-0.840	-0.913	11.870	0.050	0.050	0.000	0.000	0.000	0.000
215	A	275	ALA	0	-0.001	0.013	8.323	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	276	THR	0	-0.027	-0.018	8.416	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	277	ILE	0	-0.014	-0.001	8.380	0.230	0.230	0.000	0.000	0.000	0.000
218	A	278	LYS	1	0.914	0.944	8.643	-1.471	-1.471	0.000	0.000	0.000	0.000
219	A	279	GLY	0	0.009	0.015	9.868	0.293	0.293	0.000	0.000	0.000	0.000
220	A	280	ASN	0	0.026	-0.001	10.593	0.037	0.037	0.000	0.000	0.000	0.000
221	A	281	ARG	1	0.841	0.933	5.430	-1.292	-1.292	0.000	0.000	0.000	0.000
222	A	282	PHE	0	-0.003	-0.007	6.699	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	283	ALA	0	-0.003	-0.008	3.057	-0.118	0.224	0.089	-0.112	-0.319	0.000
224	A	284	GLY	0	0.000	0.000	5.012	-0.005	0.039	-0.001	-0.002	-0.041	0.000
225	A	285	SER	0	0.032	0.023	6.834	-0.366	-0.366	0.000	0.000	0.000	0.000
226	A	286	ALA	0	0.005	0.028	9.535	0.106	0.106	0.000	0.000	0.000	0.000
227	A	287	ILE	0	-0.022	-0.020	11.574	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	288	ALA	0	0.018	0.011	14.993	0.026	0.026	0.000	0.000	0.000	0.000
229	A	289	LYS	1	0.797	0.899	17.612	0.101	0.101	0.000	0.000	0.000	0.000
230	A	290	ASN	0	-0.011	-0.004	21.016	0.010	0.010	0.000	0.000	0.000	0.000
231	A	291	THR	0	-0.053	-0.022	19.671	0.008	0.008	0.000	0.000	0.000	0.000
232	A	292	LYS	1	0.817	0.904	22.013	0.097	0.097	0.000	0.000	0.000	0.000
233	A	293	SER	0	-0.073	-0.076	24.399	0.000	0.000	0.000	0.000	0.000	0.000
234	A	294	SER	0	-0.023	-0.021	26.328	0.005	0.005	0.000	0.000	0.000	0.000
235	A	295	PHE	0	0.059	0.019	29.955	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	296	LEU	0	-0.024	-0.017	32.448	0.002	0.002	0.000	0.000	0.000	0.000
237	A	297	GLU	-1	-0.880	-0.922	29.549	-0.086	-0.086	0.000	0.000	0.000	0.000
238	A	298	PRO	0	-0.010	0.039	27.777	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	299	ASN	0	-0.012	-0.032	22.630	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	300	PHE	0	0.030	0.011	20.222	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	301	PHE	0	-0.031	-0.003	17.780	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	302	ASN	0	-0.014	-0.007	19.203	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	303	LYS	1	0.894	0.936	15.630	0.273	0.273	0.000	0.000	0.000	0.000
244	A	304	ASN	0	0.037	0.002	12.908	0.023	0.023	0.000	0.000	0.000	0.000
245	A	305	ALA	0	0.008	0.005	8.410	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	306	ASP	-1	-0.821	-0.897	8.940	-0.422	-0.422	0.000	0.000	0.000	0.000
247	A	307	ASN	0	-0.075	-0.049	6.539	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	308	ARG	1	0.806	0.903	4.343	0.451	0.618	-0.001	-0.010	-0.155	0.000
249	A	309	LEU	0	-0.014	0.004	5.144	-0.096	-0.003	-0.001	-0.008	-0.083	0.000
250	A	310	GLU	-1	-0.785	-0.877	2.166	-0.856	-0.830	4.224	-1.406	-2.844	-0.001
251	A	311	GLY	0	0.064	0.027	3.931	-0.584	-0.291	0.002	-0.130	-0.165	0.000
252	A	312	GLY	0	-0.045	-0.019	6.530	0.607	0.607	0.000	0.000	0.000	0.000
253	A	313	PHE	0	-0.003	-0.004	9.205	-0.164	-0.164	0.000	0.000	0.000	0.000
254	A	314	TYR	0	-0.073	-0.038	10.456	0.105	0.105	0.000	0.000	0.000	0.000
255	A	315	GLY	0	0.039	0.029	15.313	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	316	GLU	-1	-0.952	-0.967	18.255	0.232	0.232	0.000	0.000	0.000	0.000
257	A	317	ASN	0	-0.081	-0.068	20.809	0.021	0.021	0.000	0.000	0.000	0.000
258	A	318	ALA	0	-0.008	0.001	16.486	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	319	GLU	-1	-0.768	-0.837	17.734	0.173	0.173	0.000	0.000	0.000	0.000
260	A	320	GLU	-1	-0.759	-0.892	17.389	0.057	0.057	0.000	0.000	0.000	0.000
261	A	321	LEU	0	-0.040	-0.012	12.489	0.064	0.064	0.000	0.000	0.000	0.000
262	A	322	ALA	0	0.025	0.002	11.548	-0.065	-0.065	0.000	0.000	0.000	0.000
263	A	323	GLY	0	0.019	-0.001	8.351	0.144	0.144	0.000	0.000	0.000	0.000
264	A	324	LYS	1	0.827	0.928	3.311	1.749	2.109	0.006	-0.079	-0.286	0.000
265	A	325	PHE	0	0.001	-0.006	6.382	-0.157	-0.157	0.000	0.000	0.000	0.000
266	A	326	LEU	0	-0.018	0.010	7.094	0.157	0.157	0.000	0.000	0.000	0.000
267	A	327	THR	0	-0.005	-0.018	8.532	-0.109	-0.109	0.000	0.000	0.000	0.000
268	A	328	ASN	0	-0.009	-0.034	10.969	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	329	ASP	-1	-0.825	-0.862	12.158	-0.348	-0.348	0.000	0.000	0.000	0.000
270	A	330	ASN	0	-0.037	-0.014	11.713	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	331	SER	0	0.053	0.002	13.628	0.034	0.034	0.000	0.000	0.000	0.000
272	A	332	VAL	0	-0.004	-0.018	13.988	0.045	0.045	0.000	0.000	0.000	0.000
273	A	333	PHE	0	0.004	0.013	8.406	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	334	ALA	0	0.016	0.000	10.961	0.088	0.088	0.000	0.000	0.000	0.000
275	A	335	VAL	0	-0.029	-0.007	10.586	-0.097	-0.097	0.000	0.000	0.000	0.000
276	A	336	PHE	0	-0.008	-0.014	8.577	0.049	0.049	0.000	0.000	0.000	0.000
277	A	337	ALA	0	0.039	0.015	12.916	0.020	0.020	0.000	0.000	0.000	0.000
278	A	338	GLY	0	0.000	-0.001	15.294	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	339	LYS	1	0.859	0.926	17.331	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	340	GLN	0	-0.018	-0.011	19.831	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	341	ASP	-1	-0.951	-0.963	22.055	0.041	0.041	0.000	0.000	0.000	0.000

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