FMO DATABASE

FMODB ID: K9Z23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2468434.265041
FMO2-HF: Nuclear repulsion	2378418.430219
FMO2-HF: Total energy	-90015.834822
FMO2-MP2: Total energy	-90277.524685

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.
-62.172	-53.515	35.817	-18.176	-26.301	-0.026

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 : 0.004 / q_NPA : 0.009

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	0.029	0.013	3.889	-0.170	1.785	-0.020	-1.062	-0.872	0.002
4	A	26	VAL	0	-0.065	-0.026	6.958	-0.114	-0.114	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.841	-0.895	9.148	0.248	0.248	0.000	0.000	0.000	0.000
6	A	28	ALA	0	0.034	0.007	11.577	0.033	0.033	0.000	0.000	0.000	0.000
7	A	29	PRO	0	0.012	0.013	12.507	0.070	0.070	0.000	0.000	0.000	0.000
8	A	30	LYS	1	0.898	0.946	15.677	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	31	ASP	-1	-0.827	-0.909	19.104	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	32	THR	0	-0.075	-0.036	21.867	0.053	0.053	0.000	0.000	0.000	0.000
11	A	33	LEU	0	-0.004	0.000	24.507	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	34	ALA	0	0.047	0.021	27.404	0.021	0.021	0.000	0.000	0.000	0.000
13	A	35	ALA	0	-0.020	-0.006	29.310	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	36	VAL	0	-0.047	-0.031	32.004	0.009	0.009	0.000	0.000	0.000	0.000
15	A	37	GLY	0	-0.050	-0.019	32.742	0.001	0.001	0.000	0.000	0.000	0.000
16	A	38	GLU	-1	-0.886	-0.931	30.503	0.069	0.069	0.000	0.000	0.000	0.000
17	A	39	THR	0	-0.013	-0.018	25.897	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	40	ALA	0	-0.010	0.009	24.402	0.005	0.005	0.000	0.000	0.000	0.000
19	A	41	ILE	0	-0.003	-0.017	20.264	0.031	0.031	0.000	0.000	0.000	0.000
20	A	42	LEU	0	-0.011	0.011	18.277	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.032	-0.038	15.974	0.033	0.033	0.000	0.000	0.000	0.000
22	A	44	CYS	0	-0.028	-0.013	10.315	0.129	0.129	0.000	0.000	0.000	0.000
23	A	45	ARG	1	0.817	0.911	10.345	-0.528	-0.528	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.025	-0.006	4.872	-0.339	-0.339	0.000	0.000	0.000	0.000
25	A	47	GLU	-1	-0.806	-0.891	3.960	1.450	1.709	0.000	-0.073	-0.187	0.000
26	A	48	HIS	0	-0.029	-0.037	2.335	-3.356	-0.996	2.800	-2.577	-2.583	-0.023
27	A	49	GLN	0	0.008	0.004	2.197	-4.934	-2.115	5.301	-4.208	-3.913	-0.012
28	A	50	GLN	0	0.041	0.014	1.882	-12.560	-16.519	11.951	-2.773	-5.220	0.029
29	A	51	GLY	0	0.017	0.046	2.141	-11.406	-11.772	3.398	-0.895	-2.137	0.021
30	A	52	PRO	0	-0.030	-0.012	4.022	1.551	1.827	0.000	-0.040	-0.236	0.001
31	A	53	VAL	0	0.021	0.011	6.209	-0.627	-0.627	0.000	0.000	0.000	0.000
32	A	54	GLN	0	-0.011	-0.023	8.024	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	55	TRP	0	0.001	-0.029	10.723	-0.196	-0.196	0.000	0.000	0.000	0.000
34	A	56	MET	0	-0.049	-0.007	11.085	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	57	LYS	1	0.793	0.870	15.223	0.194	0.194	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.820	-0.907	19.028	-0.434	-0.434	0.000	0.000	0.000	0.000
37	A	59	ASP	-1	-0.877	-0.925	15.948	-0.742	-0.742	0.000	0.000	0.000	0.000
38	A	60	PHE	0	-0.018	0.002	15.702	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	61	GLY	0	-0.013	-0.012	13.786	0.047	0.047	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.046	-0.033	14.455	0.069	0.069	0.000	0.000	0.000	0.000
41	A	63	GLY	0	0.030	0.015	14.277	0.054	0.054	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.016	-0.016	9.834	0.005	0.005	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.819	-0.899	12.604	0.568	0.568	0.000	0.000	0.000	0.000
44	A	66	ARG	1	0.805	0.849	13.588	-0.992	-0.992	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.851	-0.867	16.450	0.771	0.771	0.000	0.000	0.000	0.000
46	A	68	LYS	1	0.809	0.893	19.282	-0.505	-0.505	0.000	0.000	0.000	0.000
47	A	69	PRO	0	-0.047	-0.041	20.282	0.023	0.023	0.000	0.000	0.000	0.000
48	A	70	LEU	0	0.006	0.016	16.764	0.017	0.017	0.000	0.000	0.000	0.000
49	A	71	PRO	0	-0.018	-0.012	18.206	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.018	0.022	20.218	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	73	ASN	0	-0.028	-0.024	21.657	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.971	0.987	23.673	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	75	ARG	1	0.778	0.877	26.084	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	76	TYR	0	-0.045	-0.036	20.414	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	77	ARG	1	0.867	0.912	20.339	-0.349	-0.349	0.000	0.000	0.000	0.000
56	A	78	MET	0	0.003	0.040	13.008	0.035	0.035	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.024	-0.015	17.030	0.043	0.043	0.000	0.000	0.000	0.000
58	A	80	GLY	0	0.061	0.027	16.396	0.016	0.016	0.000	0.000	0.000	0.000
59	A	81	SER	0	-0.026	-0.012	16.349	0.076	0.076	0.000	0.000	0.000	0.000
60	A	82	ALA	0	0.058	0.025	12.972	0.082	0.082	0.000	0.000	0.000	0.000
61	A	83	ALA	0	-0.027	-0.010	12.115	0.258	0.258	0.000	0.000	0.000	0.000
62	A	84	ASN	0	-0.094	-0.054	12.695	0.101	0.101	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.067	0.036	9.304	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	86	GLU	-1	-0.860	-0.924	9.717	0.752	0.752	0.000	0.000	0.000	0.000
65	A	87	TYR	0	0.001	-0.016	8.857	0.161	0.161	0.000	0.000	0.000	0.000
66	A	88	ASN	0	0.040	0.031	12.523	-0.166	-0.166	0.000	0.000	0.000	0.000
67	A	89	LEU	0	0.000	0.014	15.598	0.041	0.041	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.817	-0.877	17.784	0.211	0.211	0.000	0.000	0.000	0.000
69	A	91	ILE	0	0.008	-0.005	21.319	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.044	-0.002	24.110	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.061	-0.034	27.552	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	94	VAL	0	0.008	0.017	27.219	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	95	THR	0	-0.022	-0.028	29.445	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.058	0.006	30.132	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	97	PHE	0	-0.005	0.008	28.816	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	98	ASP	-1	-0.737	-0.817	25.832	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	99	ASP	-1	-0.825	-0.899	25.685	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	100	ASP	-1	-0.773	-0.869	22.364	-0.255	-0.255	0.000	0.000	0.000	0.000
79	A	101	ASP	-1	-0.880	-0.950	21.101	-0.253	-0.253	0.000	0.000	0.000	0.000
80	A	102	PHE	0	0.019	-0.001	17.851	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	103	ALA	0	0.015	0.009	13.530	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.060	0.027	7.070	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	106	ILE	0	-0.002	0.007	2.537	-1.249	0.189	3.348	-1.290	-3.496	0.013
84	A	107	SER	0	-0.030	-0.035	4.114	-3.585	-3.315	0.003	-0.088	-0.184	0.000
85	A	108	GLU	-1	-0.851	-0.931	2.229	-14.720	-13.594	1.566	-1.129	-1.563	-0.019
86	A	109	SER	0	-0.030	-0.038	3.894	1.575	2.034	0.003	-0.075	-0.388	0.000
87	A	110	ASP	-1	-0.905	-0.943	5.006	-1.495	-1.480	-0.001	0.000	-0.014	0.000
88	A	111	HIS	0	-0.075	-0.041	7.931	0.070	0.070	0.000	0.000	0.000	0.000
89	A	112	ALA	0	-0.030	-0.013	2.994	-0.483	0.080	0.107	-0.205	-0.465	0.001
90	A	113	LYS	1	0.973	0.993	3.369	1.892	3.158	0.156	-0.629	-0.793	-0.003
91	A	114	ALA	0	0.009	0.000	1.946	-15.080	-16.003	6.454	-2.688	-2.843	-0.036
92	A	115	VAL	0	-0.091	-0.041	2.564	0.412	1.426	0.752	-0.441	-1.326	0.000
93	A	116	VAL	0	-0.003	-0.007	4.985	1.431	1.516	-0.001	-0.003	-0.081	0.000
94	A	117	SER	0	-0.025	-0.017	8.649	0.010	0.010	0.000	0.000	0.000	0.000
95	A	118	SER	0	0.012	0.008	11.062	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	119	LYS	1	0.778	0.881	14.603	0.586	0.586	0.000	0.000	0.000	0.000
97	A	120	ALA	0	-0.021	0.000	17.115	0.024	0.024	0.000	0.000	0.000	0.000
98	A	121	LYS	1	0.824	0.934	19.518	0.202	0.202	0.000	0.000	0.000	0.000
99	A	122	LEU	0	-0.024	-0.005	22.909	0.041	0.041	0.000	0.000	0.000	0.000
100	A	123	THR	0	-0.016	-0.017	24.445	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	124	VAL	0	-0.048	-0.024	28.237	0.019	0.019	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.011	-0.008	30.486	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	126	VAL	0	-0.009	-0.024	33.698	0.007	0.007	0.000	0.000	0.000	0.000
104	A	127	ARG	1	0.866	0.926	37.015	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	128	PRO	0	0.005	0.007	39.725	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	129	THR	0	-0.041	-0.018	42.991	0.004	0.004	0.000	0.000	0.000	0.000
107	A	130	PRO	0	0.050	0.034	46.340	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	131	PRO	0	-0.017	0.010	48.444	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.799	0.886	50.916	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.027	0.002	54.410	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.044	-0.025	57.506	0.001	0.001	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.820	0.925	58.469	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.002	-0.013	62.083	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	HIS	0	0.002	-0.017	60.857	0.000	0.000	0.000	0.000	0.000	0.000
115	A	138	HIS	0	-0.004	0.022	64.710	0.001	0.001	0.000	0.000	0.000	0.000
116	A	139	SER	0	0.001	0.002	66.260	0.000	0.000	0.000	0.000	0.000	0.000
117	A	140	LEU	0	0.024	0.008	64.626	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.885	0.941	67.844	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.028	0.026	69.361	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	143	ILE	0	-0.025	-0.026	71.483	0.001	0.001	0.000	0.000	0.000	0.000
121	A	144	ALA	0	-0.013	-0.002	72.969	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	145	GLY	0	0.012	0.006	72.579	0.000	0.000	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.893	-0.943	73.130	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	147	PRO	0	-0.055	-0.029	68.918	0.000	0.000	0.000	0.000	0.000	0.000
125	A	148	ILE	0	-0.031	-0.019	66.232	0.000	0.000	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.002	-0.011	62.400	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	GLN	0	-0.065	-0.044	60.925	0.003	0.003	0.000	0.000	0.000	0.000
128	A	151	SER	0	0.026	0.000	57.772	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	152	CYS	0	-0.071	-0.011	53.588	0.000	0.000	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.014	0.003	51.794	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	SER	0	-0.006	-0.017	46.885	0.003	0.003	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.856	0.897	46.613	0.024	0.024	0.000	0.000	0.000	0.000
133	A	156	LYS	1	0.909	0.924	42.360	0.030	0.030	0.000	0.000	0.000	0.000
134	A	157	GLY	0	0.049	0.046	40.768	0.004	0.004	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.803	0.908	31.937	0.072	0.072	0.000	0.000	0.000	0.000
136	A	159	PRO	0	0.065	0.018	35.582	0.005	0.005	0.000	0.000	0.000	0.000
137	A	160	PRO	0	0.052	0.013	38.203	0.007	0.007	0.000	0.000	0.000	0.000
138	A	161	PRO	0	-0.011	0.012	41.648	0.001	0.001	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.032	-0.005	43.269	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	163	ILE	0	0.013	-0.001	45.439	0.005	0.005	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.013	0.008	49.094	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	165	TRP	0	0.013	-0.010	52.016	0.004	0.004	0.000	0.000	0.000	0.000
143	A	166	ALA	0	0.019	0.004	55.574	0.000	0.000	0.000	0.000	0.000	0.000
144	A	167	ILE	0	0.019	0.021	57.700	0.000	0.000	0.000	0.000	0.000	0.000
145	A	168	ALA	0	0.013	0.017	58.710	0.001	0.001	0.000	0.000	0.000	0.000
146	A	169	SER	0	0.033	0.010	60.871	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.824	-0.916	58.052	0.019	0.019	0.000	0.000	0.000	0.000
148	A	171	GLU	-1	-0.852	-0.926	59.114	0.017	0.017	0.000	0.000	0.000	0.000
149	A	172	HIS	0	-0.026	-0.002	55.012	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.000	0.011	54.523	0.001	0.001	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.822	0.886	51.841	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	175	HIS	0	-0.017	-0.001	55.855	0.000	0.000	0.000	0.000	0.000	0.000
153	A	176	ILE	0	0.004	-0.002	54.264	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	177	VAL	0	0.002	-0.004	58.578	0.001	0.001	0.000	0.000	0.000	0.000
155	A	178	SER	0	0.049	0.000	60.520	0.000	0.000	0.000	0.000	0.000	0.000
156	A	179	TRP	0	0.001	-0.007	51.501	0.000	0.000	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.003	0.004	57.173	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	181	GLY	0	0.053	0.036	56.745	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	182	GLU	-1	-0.885	-0.949	52.735	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	183	SER	0	-0.051	-0.024	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	184	ARG	1	0.914	0.935	51.434	0.002	0.002	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.046	-0.027	49.710	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.804	0.892	47.075	0.027	0.027	0.000	0.000	0.000	0.000
164	A	187	PHE	0	-0.043	-0.002	46.354	0.005	0.005	0.000	0.000	0.000	0.000
165	A	195	GLU	-1	-0.825	-0.888	57.567	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	196	ILE	0	-0.064	-0.040	58.896	0.001	0.001	0.000	0.000	0.000	0.000
167	A	197	SER	0	-0.050	-0.020	62.438	0.000	0.000	0.000	0.000	0.000	0.000
168	A	198	GLN	0	-0.034	-0.023	63.777	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	199	GLU	-1	-0.858	-0.903	66.312	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	200	THR	0	-0.007	0.000	62.376	0.001	0.001	0.000	0.000	0.000	0.000
171	A	201	VAL	0	0.031	0.016	63.193	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	202	ILE	0	0.030	0.018	63.716	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	203	ALA	0	0.002	-0.014	61.182	0.001	0.001	0.000	0.000	0.000	0.000
174	A	204	HIS	0	-0.008	0.004	57.798	0.000	0.000	0.000	0.000	0.000	0.000
175	A	205	VAL	0	0.020	0.002	54.451	0.002	0.002	0.000	0.000	0.000	0.000
176	A	206	ASN	0	0.005	0.015	55.886	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	207	GLU	-1	-0.813	-0.877	49.699	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	208	THR	0	0.005	0.007	51.096	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	209	THR	0	0.003	-0.009	44.631	0.004	0.004	0.000	0.000	0.000	0.000
180	A	210	GLN	0	-0.027	-0.015	47.073	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	211	VAL	0	0.018	0.015	41.680	0.004	0.004	0.000	0.000	0.000	0.000
182	A	212	GLU	-1	-0.747	-0.841	41.459	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	222	SER	0	0.032	0.002	31.922	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	223	SER	0	-0.001	0.001	33.981	0.005	0.005	0.000	0.000	0.000	0.000
185	A	224	ILE	0	-0.012	0.004	37.556	0.003	0.003	0.000	0.000	0.000	0.000
186	A	225	TYR	0	-0.006	-0.013	38.577	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	226	SER	0	-0.059	-0.016	43.034	0.007	0.007	0.000	0.000	0.000	0.000
188	A	227	ILE	0	-0.007	-0.007	46.484	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	228	MET	0	0.017	0.016	48.720	0.006	0.006	0.000	0.000	0.000	0.000
190	A	229	SER	0	-0.013	-0.024	52.010	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	230	ASN	0	-0.005	-0.015	53.819	0.005	0.005	0.000	0.000	0.000	0.000
192	A	231	LEU	0	0.036	0.048	57.577	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	232	SER	0	-0.016	-0.017	59.411	0.000	0.000	0.000	0.000	0.000	0.000
194	A	233	PHE	0	0.003	-0.009	62.941	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	ILE	0	0.042	0.040	64.882	0.000	0.000	0.000	0.000	0.000	0.000
196	A	235	PRO	0	-0.061	-0.009	67.775	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ARG	1	0.813	0.852	65.190	0.002	0.002	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.032	0.002	70.995	0.001	0.001	0.000	0.000	0.000	0.000
199	A	238	GLU	-1	-0.869	-0.928	69.780	0.000	0.000	0.000	0.000	0.000	0.000
200	A	239	ASP	-1	-0.811	-0.878	66.575	0.000	0.000	0.000	0.000	0.000	0.000
201	A	240	ASP	-1	-0.791	-0.906	68.268	0.004	0.004	0.000	0.000	0.000	0.000
202	A	241	HIS	0	-0.096	-0.042	69.487	0.002	0.002	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.845	0.941	64.795	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	243	TYR	0	0.002	0.007	61.415	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	244	LEU	0	0.023	0.030	60.301	0.000	0.000	0.000	0.000	0.000	0.000
206	A	245	ILE	0	-0.041	-0.033	55.111	0.001	0.001	0.000	0.000	0.000	0.000
207	A	247	ILE	0	0.004	-0.008	49.514	0.004	0.004	0.000	0.000	0.000	0.000
208	A	248	SER	0	0.022	0.008	46.552	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	249	GLN	0	0.045	0.010	43.417	0.010	0.010	0.000	0.000	0.000	0.000
210	A	250	HIS	0	0.017	0.014	37.459	0.001	0.001	0.000	0.000	0.000	0.000
211	A	251	MET	0	0.019	0.012	34.987	0.005	0.005	0.000	0.000	0.000	0.000
212	A	252	THR	0	0.007	-0.019	35.593	0.008	0.008	0.000	0.000	0.000	0.000
213	A	253	PHE	0	-0.076	-0.036	37.232	0.008	0.008	0.000	0.000	0.000	0.000
214	A	254	PRO	0	0.049	0.020	35.694	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.039	-0.021	38.890	0.002	0.002	0.000	0.000	0.000	0.000
216	A	256	LYS	1	0.927	0.978	40.105	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	257	ILE	0	0.027	0.016	44.214	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	258	GLU	-1	-0.843	-0.904	44.719	0.021	0.021	0.000	0.000	0.000	0.000
219	A	259	VAL	0	0.011	-0.016	48.396	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	260	ASP	-1	-0.798	-0.885	52.122	0.004	0.004	0.000	0.000	0.000	0.000
221	A	261	SER	0	-0.011	-0.018	55.242	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	262	VAL	0	0.003	0.002	58.778	0.000	0.000	0.000	0.000	0.000	0.000
223	A	263	LYS	1	0.881	0.950	62.520	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	264	LEU	0	0.018	0.004	65.213	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	265	SER	0	-0.035	-0.012	67.661	0.002	0.002	0.000	0.000	0.000	0.000
226	A	266	LEU	0	-0.017	0.000	69.899	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	267	ARG	1	0.880	0.927	73.494	0.006	0.006	0.000	0.000	0.000	0.000
228	A	268	TYR	0	0.072	0.042	76.745	-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)