FMO DATABASE

FMODB ID: R9KY8

Calculation Name: 4OF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OF0

Chain ID: A

ChEMBL ID:

UniProt ID: B1Q236

Base Structure: X-ray

Registration Date: 2023-06-26

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2463983.072195
FMO2-HF: Nuclear repulsion	2373968.624835
FMO2-HF: Total energy	-90014.44736
FMO2-MP2: Total energy	-90275.989597

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:23:GLN)

Summations of interaction energy for fragment #1(A:23:GLN)

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.
-45.337	-35.373	29.854	-16.16	-23.658	-0.014

Interaction energy analysis for fragmet #1(A:23:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.030

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	25	ILE	0	0.030	0.003	3.808	-1.152	1.470	-0.034	-1.455	-1.133	0.005
4	A	26	VAL	0	-0.062	-0.011	6.937	-0.102	-0.102	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.947	-0.979	9.103	0.218	0.218	0.000	0.000	0.000	0.000
6	A	28	ALA	0	0.012	-0.006	11.643	0.019	0.019	0.000	0.000	0.000	0.000
7	A	29	PRO	0	0.010	0.014	12.710	0.057	0.057	0.000	0.000	0.000	0.000
8	A	30	LYS	1	0.979	0.994	15.905	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	31	ASP	-1	-0.819	-0.902	19.349	-0.137	-0.137	0.000	0.000	0.000	0.000
10	A	32	THR	0	-0.115	-0.059	22.021	0.043	0.043	0.000	0.000	0.000	0.000
11	A	33	LEU	0	-0.019	-0.011	24.487	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	34	ALA	0	0.043	0.019	27.193	0.019	0.019	0.000	0.000	0.000	0.000
13	A	35	ALA	0	0.002	0.016	29.206	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	36	VAL	0	-0.025	-0.026	31.956	0.009	0.009	0.000	0.000	0.000	0.000
15	A	37	GLY	0	-0.047	-0.019	32.415	0.002	0.002	0.000	0.000	0.000	0.000
16	A	38	GLU	-1	-0.925	-0.953	30.425	0.078	0.078	0.000	0.000	0.000	0.000
17	A	39	THR	0	-0.021	-0.023	25.812	0.003	0.003	0.000	0.000	0.000	0.000
18	A	40	ALA	0	-0.010	0.005	24.304	0.001	0.001	0.000	0.000	0.000	0.000
19	A	41	ILE	0	-0.014	-0.016	19.921	0.029	0.029	0.000	0.000	0.000	0.000
20	A	42	LEU	0	-0.005	0.015	17.920	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.042	-0.028	16.042	0.042	0.042	0.000	0.000	0.000	0.000
22	A	44	CYS	0	0.030	0.014	10.291	0.089	0.089	0.000	0.000	0.000	0.000
23	A	45	ARG	1	0.948	1.004	10.221	-0.507	-0.507	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.016	-0.009	4.834	-0.296	-0.296	0.000	0.000	0.000	0.000
25	A	47	GLU	-1	-0.897	-0.950	4.171	1.664	1.826	-0.001	-0.045	-0.116	0.000
26	A	48	HIS	0	-0.006	-0.020	2.193	-2.552	-0.507	2.381	-2.201	-2.225	-0.016
27	A	49	GLN	0	-0.003	-0.008	2.095	-4.572	-2.870	7.384	-4.802	-4.284	-0.021
28	A	50	GLN	0	0.011	-0.007	1.853	-12.860	-16.641	12.292	-3.028	-5.483	0.022
29	A	51	GLY	0	0.039	0.036	2.568	-6.637	-6.090	0.933	-0.124	-1.356	0.008
30	A	52	PRO	0	-0.038	-0.008	4.146	0.570	0.750	0.000	-0.014	-0.166	0.000
31	A	53	VAL	0	0.028	0.004	6.208	-0.413	-0.413	0.000	0.000	0.000	0.000
32	A	54	GLN	0	-0.016	-0.016	8.120	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	55	TRP	0	-0.026	-0.027	10.761	-0.218	-0.218	0.000	0.000	0.000	0.000
34	A	56	MET	0	-0.033	-0.010	10.967	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	57	LYS	1	0.806	0.905	15.107	0.149	0.149	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.907	-0.953	18.890	-0.308	-0.308	0.000	0.000	0.000	0.000
37	A	59	ASP	-1	-0.903	-0.948	16.011	-0.654	-0.654	0.000	0.000	0.000	0.000
38	A	60	PHE	0	0.011	-0.001	16.439	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	61	GLY	0	0.016	0.010	13.850	0.046	0.046	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.051	-0.027	14.484	0.046	0.046	0.000	0.000	0.000	0.000
41	A	63	GLY	0	0.019	0.015	14.961	0.055	0.055	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.031	-0.027	10.544	0.029	0.029	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.891	-0.946	13.411	0.546	0.546	0.000	0.000	0.000	0.000
44	A	66	ARG	1	0.902	0.935	12.738	-1.060	-1.060	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.938	-0.956	16.533	0.654	0.654	0.000	0.000	0.000	0.000
46	A	68	LYS	1	0.870	0.927	18.892	-0.488	-0.488	0.000	0.000	0.000	0.000
47	A	69	PRO	0	-0.067	-0.034	20.303	0.017	0.017	0.000	0.000	0.000	0.000
48	A	70	LEU	0	0.012	0.025	17.060	0.002	0.002	0.000	0.000	0.000	0.000
49	A	71	PRO	0	0.009	-0.001	18.923	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.002	0.020	20.585	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	73	ASN	0	-0.030	-0.046	21.786	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.976	0.998	23.862	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	75	ARG	1	0.758	0.859	25.934	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	76	TYR	0	-0.019	-0.021	20.663	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	77	ARG	1	0.943	0.975	20.714	-0.321	-0.321	0.000	0.000	0.000	0.000
56	A	78	MET	0	0.029	0.034	13.354	0.043	0.043	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.025	-0.009	17.432	0.043	0.043	0.000	0.000	0.000	0.000
58	A	80	GLY	0	0.041	0.011	16.324	0.021	0.021	0.000	0.000	0.000	0.000
59	A	81	SER	0	-0.040	-0.016	16.289	0.048	0.048	0.000	0.000	0.000	0.000
60	A	82	ALA	0	0.051	0.009	12.849	0.067	0.067	0.000	0.000	0.000	0.000
61	A	83	ALA	0	-0.020	-0.001	12.089	0.214	0.214	0.000	0.000	0.000	0.000
62	A	84	ASN	0	-0.089	-0.053	12.492	0.128	0.128	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.078	0.048	9.584	0.001	0.001	0.000	0.000	0.000	0.000
64	A	86	GLU	-1	-0.913	-0.955	9.820	0.714	0.714	0.000	0.000	0.000	0.000
65	A	87	TYR	0	-0.024	-0.031	9.086	0.281	0.281	0.000	0.000	0.000	0.000
66	A	88	ASN	0	0.068	0.038	12.429	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	89	LEU	0	-0.004	0.010	15.564	0.033	0.033	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.821	-0.890	17.773	0.198	0.198	0.000	0.000	0.000	0.000
69	A	91	ILE	0	0.001	0.014	21.387	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.018	-0.026	24.244	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.054	-0.025	27.663	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	94	VAL	0	0.016	0.020	27.237	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	95	THR	0	-0.009	-0.012	29.461	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.046	-0.009	30.102	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	97	PHE	0	0.003	0.008	28.671	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	98	ASP	-1	-0.745	-0.833	25.793	0.012	0.012	0.000	0.000	0.000	0.000
77	A	99	ASP	-1	-0.874	-0.931	25.346	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	100	ASP	-1	-0.782	-0.893	22.736	-0.208	-0.208	0.000	0.000	0.000	0.000
79	A	101	ASP	-1	-0.926	-0.959	20.325	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	102	PHE	0	-0.032	-0.036	17.747	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	103	ALA	0	-0.010	-0.003	13.478	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.067	0.027	6.920	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	106	ILE	0	-0.037	-0.012	2.435	-1.402	-0.264	3.678	-1.291	-3.526	0.013
84	A	107	SER	0	-0.031	-0.032	4.031	-3.387	-3.215	0.000	-0.059	-0.113	0.000
85	A	108	GLU	-1	-0.948	-0.986	2.908	-6.798	-5.448	0.079	-0.705	-0.724	-0.008
86	A	109	SER	0	0.006	-0.004	3.759	2.211	2.747	0.007	-0.116	-0.427	0.000
87	A	110	ASP	-1	-0.925	-0.958	4.969	-1.238	-1.223	-0.001	0.000	-0.014	0.000
88	A	111	HIS	0	-0.069	-0.037	7.884	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	112	ALA	0	-0.003	-0.007	3.175	-0.779	-0.017	0.217	-0.348	-0.631	0.004
90	A	113	LYS	1	0.966	1.002	3.547	2.469	3.200	0.041	-0.284	-0.487	-0.001
91	A	114	ALA	0	0.062	0.028	2.211	-10.937	-10.330	2.615	-1.337	-1.885	-0.020
92	A	115	VAL	0	-0.070	-0.030	2.615	-0.241	0.857	0.264	-0.348	-1.014	0.000
93	A	116	VAL	0	0.003	0.003	4.878	1.406	1.484	-0.001	-0.003	-0.074	0.000
94	A	117	SER	0	-0.011	0.002	8.581	0.031	0.031	0.000	0.000	0.000	0.000
95	A	118	SER	0	-0.012	-0.008	10.862	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	119	LYS	1	0.853	0.916	14.436	0.566	0.566	0.000	0.000	0.000	0.000
97	A	120	ALA	0	0.006	0.021	17.204	0.024	0.024	0.000	0.000	0.000	0.000
98	A	121	LYS	1	0.891	0.956	19.612	0.144	0.144	0.000	0.000	0.000	0.000
99	A	122	LEU	0	-0.032	-0.010	23.013	0.034	0.034	0.000	0.000	0.000	0.000
100	A	123	THR	0	-0.042	-0.033	24.496	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	124	VAL	0	-0.017	-0.006	28.228	0.018	0.018	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.070	-0.046	30.511	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	126	VAL	0	-0.001	-0.017	33.829	0.008	0.008	0.000	0.000	0.000	0.000
104	A	127	ARG	1	0.886	0.952	37.158	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	128	PRO	0	0.000	0.010	39.802	0.000	0.000	0.000	0.000	0.000	0.000
106	A	129	THR	0	-0.040	-0.022	43.194	0.004	0.004	0.000	0.000	0.000	0.000
107	A	130	PRO	0	0.035	0.008	46.391	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	131	PRO	0	-0.040	0.001	48.470	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.906	0.949	50.845	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.017	0.005	54.301	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.046	-0.028	57.439	0.001	0.001	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.912	0.968	59.498	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.007	-0.001	62.296	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	HIS	0	-0.023	-0.029	60.618	0.000	0.000	0.000	0.000	0.000	0.000
115	A	138	HIS	0	-0.006	0.011	64.801	0.001	0.001	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.022	-0.004	66.123	0.000	0.000	0.000	0.000	0.000	0.000
117	A	140	LEU	0	0.026	0.002	64.723	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.847	0.918	67.867	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.019	0.005	69.753	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	143	ILE	0	-0.007	0.001	71.871	0.001	0.001	0.000	0.000	0.000	0.000
121	A	144	ALA	0	-0.002	0.005	72.825	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	145	GLY	0	0.004	0.002	72.449	0.000	0.000	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.898	-0.944	72.776	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	147	PRO	0	-0.043	-0.032	68.631	0.001	0.001	0.000	0.000	0.000	0.000
125	A	148	ILE	0	-0.036	-0.007	66.106	0.000	0.000	0.000	0.000	0.000	0.000
126	A	149	THR	0	0.006	-0.008	62.135	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	GLN	0	-0.069	-0.037	60.836	0.003	0.003	0.000	0.000	0.000	0.000
128	A	151	SER	0	0.037	0.020	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	152	CYS	0	-0.074	-0.012	53.351	0.000	0.000	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.015	0.000	51.967	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	SER	0	0.007	0.006	46.855	0.003	0.003	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.906	0.932	46.849	0.014	0.014	0.000	0.000	0.000	0.000
133	A	156	LYS	1	0.954	0.978	42.577	0.015	0.015	0.000	0.000	0.000	0.000
134	A	157	GLY	0	0.070	0.053	41.022	0.005	0.005	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.896	0.986	32.596	0.051	0.051	0.000	0.000	0.000	0.000
136	A	159	PRO	0	0.064	0.011	35.554	0.005	0.005	0.000	0.000	0.000	0.000
137	A	160	PRO	0	0.053	0.026	38.215	0.007	0.007	0.000	0.000	0.000	0.000
138	A	161	PRO	0	0.001	0.015	41.975	0.001	0.001	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.019	0.006	43.355	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	163	ILE	0	0.024	-0.003	45.553	0.005	0.005	0.000	0.000	0.000	0.000
141	A	164	GLY	0	-0.024	-0.012	49.252	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	165	TRP	0	-0.003	-0.016	52.017	0.003	0.003	0.000	0.000	0.000	0.000
143	A	166	ALA	0	0.006	-0.004	55.549	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	167	ILE	0	0.019	0.028	57.563	0.000	0.000	0.000	0.000	0.000	0.000
145	A	168	ALA	0	0.023	0.019	58.403	0.001	0.001	0.000	0.000	0.000	0.000
146	A	169	SER	0	0.005	0.001	60.541	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.805	-0.892	58.057	0.021	0.021	0.000	0.000	0.000	0.000
148	A	171	GLU	-1	-0.918	-0.974	58.975	0.019	0.019	0.000	0.000	0.000	0.000
149	A	172	HIS	0	-0.014	-0.012	54.761	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	GLY	0	-0.019	-0.007	54.394	0.001	0.001	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.878	0.931	51.180	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	175	HIS	0	-0.014	-0.009	55.723	0.000	0.000	0.000	0.000	0.000	0.000
153	A	176	ILE	0	0.005	0.000	54.065	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	177	VAL	0	-0.018	-0.022	58.344	0.000	0.000	0.000	0.000	0.000	0.000
155	A	178	SER	0	0.032	-0.011	60.395	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	179	TRP	0	-0.019	0.009	51.693	0.000	0.000	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.024	0.018	57.171	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	181	GLY	0	0.029	0.024	56.415	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	182	GLU	-1	-0.886	-0.947	52.720	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	183	SER	0	-0.033	-0.026	51.971	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	184	ARG	1	0.974	0.988	51.079	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.079	-0.034	49.561	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.923	0.969	46.801	0.017	0.017	0.000	0.000	0.000	0.000
164	A	187	PHE	0	-0.050	-0.013	46.235	0.003	0.003	0.000	0.000	0.000	0.000
165	A	195	GLU	-1	-0.912	-0.979	56.869	0.002	0.002	0.000	0.000	0.000	0.000
166	A	196	ILE	0	-0.016	-0.003	58.861	0.000	0.000	0.000	0.000	0.000	0.000
167	A	197	SER	0	-0.032	-0.007	62.402	0.000	0.000	0.000	0.000	0.000	0.000
168	A	198	GLN	0	-0.021	-0.013	63.498	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	199	GLU	-1	-0.876	-0.939	65.689	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	200	THR	0	-0.012	-0.013	62.614	0.000	0.000	0.000	0.000	0.000	0.000
171	A	201	VAL	0	0.036	0.024	63.118	0.000	0.000	0.000	0.000	0.000	0.000
172	A	202	ILE	0	0.019	0.015	63.644	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	203	ALA	0	0.007	-0.021	61.025	0.001	0.001	0.000	0.000	0.000	0.000
174	A	204	HIS	0	-0.009	0.000	57.607	0.000	0.000	0.000	0.000	0.000	0.000
175	A	205	VAL	0	0.002	-0.001	54.042	0.001	0.001	0.000	0.000	0.000	0.000
176	A	206	ASN	0	0.009	0.006	55.670	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	207	GLU	-1	-0.918	-0.972	48.314	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	208	THR	0	-0.049	-0.012	51.121	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	209	THR	0	0.034	0.002	44.629	0.003	0.003	0.000	0.000	0.000	0.000
180	A	210	GLN	0	-0.017	0.000	47.428	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	211	VAL	0	-0.007	0.003	41.723	0.002	0.002	0.000	0.000	0.000	0.000
182	A	212	GLU	-1	-0.882	-0.964	41.194	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	222	SER	0	0.030	-0.001	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	223	SER	0	-0.018	0.000	34.158	0.005	0.005	0.000	0.000	0.000	0.000
185	A	224	ILE	0	-0.023	-0.005	37.674	0.002	0.002	0.000	0.000	0.000	0.000
186	A	225	TYR	0	0.027	0.006	38.758	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	226	SER	0	-0.083	-0.033	43.173	0.006	0.006	0.000	0.000	0.000	0.000
188	A	227	ILE	0	0.022	0.016	46.507	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	228	MET	0	0.010	0.010	48.699	0.005	0.005	0.000	0.000	0.000	0.000
190	A	229	SER	0	0.011	0.014	52.162	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	230	ASN	0	0.022	-0.014	53.864	0.004	0.004	0.000	0.000	0.000	0.000
192	A	231	LEU	0	0.018	0.036	57.549	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	232	SER	0	0.001	-0.011	59.430	0.001	0.001	0.000	0.000	0.000	0.000
194	A	233	PHE	0	0.002	-0.017	62.797	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	ILE	0	0.027	0.030	64.768	0.000	0.000	0.000	0.000	0.000	0.000
196	A	235	PRO	0	-0.040	0.002	67.652	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ARG	1	0.818	0.868	65.045	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.032	0.002	70.766	0.001	0.001	0.000	0.000	0.000	0.000
199	A	238	GLU	-1	-0.861	-0.927	69.335	0.002	0.002	0.000	0.000	0.000	0.000
200	A	239	ASP	-1	-0.792	-0.867	66.584	0.002	0.002	0.000	0.000	0.000	0.000
201	A	240	ASP	-1	-0.830	-0.922	68.111	0.006	0.006	0.000	0.000	0.000	0.000
202	A	241	HIS	0	-0.095	-0.042	69.176	0.002	0.002	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.870	0.950	64.516	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	243	TYR	0	-0.012	-0.019	61.148	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	244	LEU	0	0.000	0.021	59.972	0.000	0.000	0.000	0.000	0.000	0.000
206	A	245	ILE	0	-0.020	-0.022	54.787	0.001	0.001	0.000	0.000	0.000	0.000
207	A	247	ILE	0	0.002	-0.012	49.211	0.003	0.003	0.000	0.000	0.000	0.000
208	A	248	SER	0	0.024	0.004	46.303	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	249	GLN	0	0.039	0.019	43.479	0.009	0.009	0.000	0.000	0.000	0.000
210	A	250	HIS	0	0.034	0.011	37.836	0.001	0.001	0.000	0.000	0.000	0.000
211	A	251	MET	0	0.025	0.016	35.136	0.005	0.005	0.000	0.000	0.000	0.000
212	A	252	THR	0	0.006	-0.028	36.021	0.007	0.007	0.000	0.000	0.000	0.000
213	A	253	PHE	0	-0.078	-0.044	37.521	0.008	0.008	0.000	0.000	0.000	0.000
214	A	254	PRO	0	0.084	0.039	36.024	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.043	-0.025	39.034	0.001	0.001	0.000	0.000	0.000	0.000
216	A	256	LYS	1	0.916	0.978	40.679	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	257	ILE	0	0.024	0.016	44.059	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	258	GLU	-1	-0.933	-0.974	45.461	0.025	0.025	0.000	0.000	0.000	0.000
219	A	259	VAL	0	0.015	-0.006	48.518	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	260	ASP	-1	-0.844	-0.908	52.192	0.009	0.009	0.000	0.000	0.000	0.000
221	A	261	SER	0	-0.017	-0.014	55.200	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	262	VAL	0	0.017	0.006	58.712	0.000	0.000	0.000	0.000	0.000	0.000
223	A	263	LYS	1	0.892	0.965	62.329	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	264	LEU	0	0.035	0.027	65.072	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	265	SER	0	-0.026	-0.004	67.696	0.001	0.001	0.000	0.000	0.000	0.000
226	A	266	LEU	0	-0.011	-0.009	69.936	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	267	ARG	1	0.937	0.971	73.474	0.003	0.003	0.000	0.000	0.000	0.000
228	A	268	TYR	0	0.047	0.022	76.987	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLN)