FMO DATABASE

FMODB ID: 2NY3R

Calculation Name: 3APQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3APQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9DC23

Base Structure: X-ray

Registration Date: 2023-09-24

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2413251.466299
FMO2-HF: Nuclear repulsion	2328888.400437
FMO2-HF: Total energy	-84363.065862
FMO2-MP2: Total energy	-84608.33806

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:33:ILE)

Summations of interaction energy for fragment #1(A:33:ILE)

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.
-2.134	0.708	0.448	-1.476	-1.813	-0.007

Interaction energy analysis for fragmet #1(A:33:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.013

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	35	ASN	0	0.029	0.023	2.767	-2.943	-0.148	0.449	-1.472	-1.771	-0.007
4	A	36	PHE	0	0.053	-0.005	5.139	0.433	0.480	-0.001	-0.004	-0.042	0.000
5	A	37	TYR	0	-0.033	-0.017	8.642	0.242	0.242	0.000	0.000	0.000	0.000
6	A	38	SER	0	-0.005	-0.025	6.095	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	39	LEU	0	-0.091	-0.032	8.324	0.359	0.359	0.000	0.000	0.000	0.000
8	A	40	LEU	0	-0.006	-0.012	10.119	0.166	0.166	0.000	0.000	0.000	0.000
9	A	41	GLY	0	-0.028	0.007	11.360	0.083	0.083	0.000	0.000	0.000	0.000
10	A	42	VAL	0	-0.021	-0.010	12.168	0.050	0.050	0.000	0.000	0.000	0.000
11	A	43	SER	0	0.039	0.004	11.619	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	44	LYS	1	0.959	0.977	10.241	0.955	0.955	0.000	0.000	0.000	0.000
13	A	45	THR	0	-0.022	-0.021	13.071	0.019	0.019	0.000	0.000	0.000	0.000
14	A	46	ALA	0	-0.027	0.021	15.945	0.046	0.046	0.000	0.000	0.000	0.000
15	A	47	SER	0	0.056	0.009	17.802	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	48	SER	0	0.061	0.014	19.949	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	49	ARG	1	0.911	0.949	21.350	0.110	0.110	0.000	0.000	0.000	0.000
18	A	50	GLU	-1	-0.876	-0.933	19.190	-0.198	-0.198	0.000	0.000	0.000	0.000
19	A	51	ILE	0	0.009	-0.001	16.064	0.010	0.010	0.000	0.000	0.000	0.000
20	A	52	ARG	1	0.790	0.883	18.516	0.157	0.157	0.000	0.000	0.000	0.000
21	A	53	GLN	0	0.014	-0.009	21.435	0.029	0.029	0.000	0.000	0.000	0.000
22	A	54	ALA	0	-0.051	-0.013	16.798	0.026	0.026	0.000	0.000	0.000	0.000
23	A	55	PHE	0	0.026	0.004	17.634	0.028	0.028	0.000	0.000	0.000	0.000
24	A	56	LYS	1	0.988	1.003	18.970	0.082	0.082	0.000	0.000	0.000	0.000
25	A	57	LYS	1	0.940	0.981	17.954	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	58	LEU	0	-0.079	-0.045	15.156	0.035	0.035	0.000	0.000	0.000	0.000
27	A	59	ALA	0	0.060	0.032	19.861	0.023	0.023	0.000	0.000	0.000	0.000
28	A	60	LEU	0	-0.041	-0.026	22.433	0.014	0.014	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.921	0.975	21.194	-0.123	-0.123	0.000	0.000	0.000	0.000
30	A	62	LEU	0	-0.017	-0.035	17.810	0.016	0.016	0.000	0.000	0.000	0.000
31	A	63	HIS	0	-0.035	-0.004	22.233	0.012	0.012	0.000	0.000	0.000	0.000
32	A	64	PRO	0	0.064	0.023	22.716	0.013	0.013	0.000	0.000	0.000	0.000
33	A	65	ASP	-1	-0.884	-0.935	25.048	0.007	0.007	0.000	0.000	0.000	0.000
34	A	66	LYS	1	0.832	0.919	27.332	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.094	-0.053	24.896	0.019	0.019	0.000	0.000	0.000	0.000
36	A	68	PRO	0	0.049	0.031	26.296	0.009	0.009	0.000	0.000	0.000	0.000
37	A	69	ASN	0	-0.019	-0.024	28.633	0.001	0.001	0.000	0.000	0.000	0.000
38	A	70	ASN	0	-0.040	-0.007	20.720	0.019	0.019	0.000	0.000	0.000	0.000
39	A	71	PRO	0	0.046	0.020	23.192	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	72	ASN	0	0.009	0.004	17.980	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	73	ALA	0	0.008	0.022	19.298	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	74	HIS	0	0.083	0.056	20.418	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.020	0.006	18.234	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.902	-0.968	15.428	0.160	0.160	0.000	0.000	0.000	0.000
45	A	77	PHE	0	-0.019	-0.016	15.916	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	78	LEU	0	0.013	0.026	17.617	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	79	LYS	1	0.914	0.970	10.485	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.022	-0.008	13.195	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	81	ASN	0	0.001	-0.009	14.766	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.845	0.931	10.322	0.389	0.389	0.000	0.000	0.000	0.000
51	A	83	ALA	0	-0.037	-0.020	11.522	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	84	TYR	0	0.038	0.009	13.061	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	85	GLU	-1	-0.927	-0.987	16.354	-0.175	-0.175	0.000	0.000	0.000	0.000
54	A	86	VAL	0	-0.036	-0.006	13.248	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.064	-0.048	11.925	0.000	0.000	0.000	0.000	0.000	0.000
56	A	88	LYS	1	0.919	0.977	15.707	0.202	0.202	0.000	0.000	0.000	0.000
57	A	89	ASP	-1	-0.820	-0.897	18.759	-0.221	-0.221	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.828	-0.923	19.052	-0.267	-0.267	0.000	0.000	0.000	0.000
59	A	91	ASP	-1	-0.945	-0.973	19.573	-0.264	-0.264	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.054	-0.033	17.002	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	93	ARG	1	0.855	0.923	14.659	0.373	0.373	0.000	0.000	0.000	0.000
62	A	94	LYS	1	0.927	0.985	14.645	0.218	0.218	0.000	0.000	0.000	0.000
63	A	95	LYS	1	0.899	0.941	15.667	0.312	0.312	0.000	0.000	0.000	0.000
64	A	96	TYR	0	0.053	0.046	6.681	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.858	-0.919	10.673	-0.836	-0.836	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.870	0.936	11.737	0.301	0.301	0.000	0.000	0.000	0.000
67	A	99	TYR	0	-0.084	-0.052	11.966	0.025	0.025	0.000	0.000	0.000	0.000
68	A	100	GLY	0	0.041	0.038	8.486	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.839	-0.929	7.860	-0.653	-0.653	0.000	0.000	0.000	0.000
70	A	102	LYS	1	0.972	0.988	10.505	0.469	0.469	0.000	0.000	0.000	0.000
71	A	103	GLY	0	-0.103	-0.068	13.450	0.012	0.012	0.000	0.000	0.000	0.000
72	A	104	LEU	0	-0.030	0.013	11.630	0.027	0.027	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-0.884	-0.937	15.172	-0.174	-0.174	0.000	0.000	0.000	0.000
74	A	106	ASP	-1	-0.917	-0.975	12.519	-0.263	-0.263	0.000	0.000	0.000	0.000
75	A	107	ASN	0	-0.066	-0.037	14.661	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.058	0.051	16.179	0.020	0.020	0.000	0.000	0.000	0.000
77	A	109	GLY	0	0.001	-0.009	17.253	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	110	GLY	0	-0.004	-0.019	18.786	0.010	0.010	0.000	0.000	0.000	0.000
79	A	111	GLN	0	-0.044	-0.019	21.055	0.023	0.023	0.000	0.000	0.000	0.000
80	A	112	TYR	0	-0.018	-0.026	21.867	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.863	-0.921	24.172	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	114	SER	0	0.072	0.035	26.735	0.009	0.009	0.000	0.000	0.000	0.000
83	A	115	TRP	0	-0.006	-0.025	27.196	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	116	SER	0	-0.014	-0.020	28.810	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	117	TYR	0	0.079	0.050	26.349	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	118	TYR	0	0.056	0.019	23.448	0.000	0.000	0.000	0.000	0.000	0.000
87	A	119	ARG	1	0.815	0.922	27.506	0.013	0.013	0.000	0.000	0.000	0.000
88	A	120	TYR	0	-0.026	-0.048	30.059	0.003	0.003	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.763	-0.839	31.012	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	122	PHE	0	-0.017	0.009	22.329	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	123	GLY	0	-0.014	-0.012	27.049	0.003	0.003	0.000	0.000	0.000	0.000
92	A	124	ILE	0	0.002	0.016	27.841	0.004	0.004	0.000	0.000	0.000	0.000
93	A	125	TYR	0	0.007	-0.010	31.131	0.008	0.008	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.766	-0.847	26.082	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	127	ASP	-1	-0.958	-0.966	28.658	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	128	ASP	-1	-0.820	-0.910	30.764	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	129	PRO	0	-0.044	-0.020	32.209	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.860	-0.941	33.234	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.059	-0.018	33.912	0.000	0.000	0.000	0.000	0.000	0.000
100	A	132	ILE	0	-0.029	-0.008	30.889	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.029	-0.027	28.730	0.005	0.005	0.000	0.000	0.000	0.000
102	A	134	LEU	0	-0.071	-0.024	29.077	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	135	GLU	-1	-0.806	-0.911	25.128	-0.165	-0.165	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.916	0.936	28.206	0.135	0.135	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.861	0.931	25.589	0.202	0.202	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.869	-0.951	26.386	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	139	PHE	0	0.011	0.008	30.287	0.011	0.011	0.000	0.000	0.000	0.000
108	A	140	ASP	-1	-0.831	-0.919	32.660	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	141	ALA	0	-0.021	-0.010	32.409	0.006	0.006	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.003	0.005	34.303	0.006	0.006	0.000	0.000	0.000	0.000
111	A	143	VAL	0	-0.035	-0.024	36.183	0.007	0.007	0.000	0.000	0.000	0.000
112	A	144	ASN	0	-0.034	-0.019	37.473	0.007	0.007	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.059	-0.020	37.515	0.005	0.005	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.011	-0.002	39.383	0.002	0.002	0.000	0.000	0.000	0.000
115	A	147	GLU	-1	-0.912	-0.950	38.429	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.043	-0.014	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	149	TRP	0	0.050	0.017	34.608	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	150	PHE	0	-0.002	-0.004	40.962	0.002	0.002	0.000	0.000	0.000	0.000
119	A	151	VAL	0	-0.010	0.000	36.477	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	152	ASN	0	0.013	0.017	37.872	0.002	0.002	0.000	0.000	0.000	0.000
121	A	153	PHE	0	-0.030	-0.027	36.130	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	154	TYR	0	0.119	0.028	30.959	0.004	0.004	0.000	0.000	0.000	0.000
123	A	155	SER	0	-0.029	-0.031	33.956	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.023	0.010	30.566	0.004	0.004	0.000	0.000	0.000	0.000
125	A	157	GLY	0	-0.035	-0.038	33.254	0.001	0.001	0.000	0.000	0.000	0.000
126	A	158	CYS	-1	-0.878	-0.900	35.856	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	159	SER	0	0.020	-0.016	38.715	0.001	0.001	0.000	0.000	0.000	0.000
128	A	160	HIS	0	0.018	-0.002	41.408	0.001	0.001	0.000	0.000	0.000	0.000
129	A	161	CYS	-1	-0.841	-0.925	37.924	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	162	HIS	0	-0.169	-0.103	34.771	0.003	0.003	0.000	0.000	0.000	0.000
131	A	163	ASP	-1	-0.965	-0.969	39.520	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	164	LEU	0	-0.049	-0.025	41.386	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	ALA	0	0.005	0.007	37.714	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	PRO	0	-0.026	-0.022	39.619	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	167	THR	0	0.064	0.037	41.398	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	TRP	0	-0.016	-0.005	37.797	0.001	0.001	0.000	0.000	0.000	0.000
137	A	169	ARG	1	0.841	0.913	34.656	0.046	0.046	0.000	0.000	0.000	0.000
138	A	170	GLU	-1	-0.943	-0.973	39.991	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	171	PHE	0	0.017	-0.012	42.767	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	ALA	0	-0.018	-0.007	39.465	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	LYS	1	0.933	0.967	38.929	0.037	0.037	0.000	0.000	0.000	0.000
142	A	174	GLU	-1	-0.933	-0.949	42.103	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	175	VAL	0	-0.050	-0.041	43.603	0.001	0.001	0.000	0.000	0.000	0.000
144	A	176	ASP	-1	-0.879	-0.934	39.628	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	177	GLY	0	-0.023	-0.007	41.416	0.002	0.002	0.000	0.000	0.000	0.000
146	A	178	LEU	0	-0.094	-0.045	42.458	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	LEU	0	-0.027	-0.021	43.229	0.000	0.000	0.000	0.000	0.000	0.000
148	A	180	ARG	1	0.865	0.951	34.536	0.085	0.085	0.000	0.000	0.000	0.000
149	A	181	ILE	0	0.050	0.035	38.260	0.001	0.001	0.000	0.000	0.000	0.000
150	A	182	GLY	0	0.018	-0.003	35.415	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	183	ALA	0	-0.016	-0.004	33.304	0.007	0.007	0.000	0.000	0.000	0.000
152	A	184	VAL	0	0.009	-0.005	32.071	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	185	ASN	0	0.074	0.049	28.067	0.014	0.014	0.000	0.000	0.000	0.000
154	A	186	CYS	0	0.019	-0.008	30.483	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	187	GLY	0	-0.050	-0.036	30.477	0.000	0.000	0.000	0.000	0.000	0.000
156	A	188	ASP	-1	-0.934	-0.968	25.610	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	189	ASP	-1	-0.870	-0.938	27.115	-0.147	-0.147	0.000	0.000	0.000	0.000
158	A	190	ARG	1	0.938	0.974	29.727	0.094	0.094	0.000	0.000	0.000	0.000
159	A	191	MET	0	-0.002	-0.007	31.986	0.009	0.009	0.000	0.000	0.000	0.000
160	A	192	LEU	0	0.046	0.043	31.367	0.006	0.006	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.956	0.981	36.223	0.080	0.080	0.000	0.000	0.000	0.000
162	A	195	MET	0	-0.091	-0.049	34.906	0.002	0.002	0.000	0.000	0.000	0.000
163	A	196	LYS	1	0.872	0.953	37.131	0.094	0.094	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.003	0.012	40.090	0.003	0.003	0.000	0.000	0.000	0.000
165	A	198	VAL	0	-0.026	-0.003	38.910	0.004	0.004	0.000	0.000	0.000	0.000
166	A	199	ASN	0	-0.078	-0.056	39.695	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	200	SER	0	-0.051	-0.015	41.695	0.003	0.003	0.000	0.000	0.000	0.000
168	A	201	TYR	0	0.001	0.013	37.321	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	202	PRO	0	0.155	0.066	40.233	0.003	0.003	0.000	0.000	0.000	0.000
170	A	203	SER	0	-0.114	-0.064	40.550	0.004	0.004	0.000	0.000	0.000	0.000
171	A	204	LEU	0	-0.027	-0.005	40.958	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.011	0.002	41.849	0.003	0.003	0.000	0.000	0.000	0.000
173	A	206	ILE	0	-0.010	0.001	42.418	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	207	PHE	0	0.005	-0.017	40.162	0.000	0.000	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.995	0.984	43.367	0.055	0.055	0.000	0.000	0.000	0.000
176	A	209	SER	0	0.018	0.034	42.196	0.003	0.003	0.000	0.000	0.000	0.000
177	A	210	GLY	0	-0.003	-0.002	43.837	0.003	0.003	0.000	0.000	0.000	0.000
178	A	211	MET	0	-0.061	-0.025	46.509	0.004	0.004	0.000	0.000	0.000	0.000
179	A	212	ALA	0	-0.009	0.003	46.479	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	213	ALA	0	0.004	0.001	44.071	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	VAL	0	0.009	0.014	46.018	0.002	0.002	0.000	0.000	0.000	0.000
182	A	215	LYS	1	0.920	0.968	46.257	0.047	0.047	0.000	0.000	0.000	0.000
183	A	216	TYR	0	-0.017	-0.038	46.654	0.002	0.002	0.000	0.000	0.000	0.000
184	A	217	ASN	0	-0.065	-0.056	48.220	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.019	0.020	50.516	0.002	0.002	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.837	-0.919	50.965	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	220	ARG	1	0.932	0.952	45.425	0.041	0.041	0.000	0.000	0.000	0.000
188	A	221	SER	0	0.010	0.018	47.913	0.000	0.000	0.000	0.000	0.000	0.000
189	A	222	LYS	1	0.961	0.976	47.180	0.027	0.027	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.918	-0.969	48.876	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	224	SER	0	-0.017	0.050	51.391	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	225	LEU	0	0.009	0.000	44.994	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	226	VAL	0	0.050	0.024	48.348	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	227	ALA	0	-0.018	-0.005	49.747	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	228	PHE	0	-0.008	0.000	47.052	0.000	0.000	0.000	0.000	0.000	0.000
196	A	229	ALA	0	0.029	0.004	46.897	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	230	MET	0	0.023	0.005	48.583	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	231	GLN	0	-0.046	-0.020	51.264	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	HIS	0	-0.040	-0.025	48.895	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	233	VAL	0	-0.004	-0.002	47.474	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	234	ARG	1	0.880	0.943	49.915	0.034	0.034	0.000	0.000	0.000	0.000
202	A	235	SER	0	-0.038	0.004	52.603	0.001	0.001	0.000	0.000	0.000	0.000
203	A	236	THR	0	0.030	0.026	51.081	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	237	VAL	0	-0.025	-0.025	51.079	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	THR	0	-0.031	-0.025	52.990	0.000	0.000	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.940	-0.967	56.413	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	240	LEU	0	-0.033	-0.010	59.277	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:33:ILE)