FMO DATABASE

FMODB ID: QY4NY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2465905.804972
FMO2-HF: Nuclear repulsion	2375890.406275
FMO2-HF: Total energy	-90015.398697
FMO2-MP2: Total energy	-90277.004976

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.
-53.148	-42.054	29.556	-16.616	-24.034	-0.009

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 : 0.014 / q_NPA : 0.026

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	0.020	-0.007	3.808	-0.869	1.644	-0.033	-1.399	-1.082	0.005
4	A	26	VAL	0	-0.063	-0.013	6.974	-0.121	-0.121	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.850	-0.903	9.125	0.269	0.269	0.000	0.000	0.000	0.000
6	A	28	ALA	0	0.025	0.003	11.683	0.030	0.030	0.000	0.000	0.000	0.000
7	A	29	PRO	0	0.013	0.016	12.772	0.061	0.061	0.000	0.000	0.000	0.000
8	A	30	LYS	1	0.974	0.992	15.938	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	31	ASP	-1	-0.823	-0.908	19.382	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	32	THR	0	-0.105	-0.055	21.957	0.046	0.046	0.000	0.000	0.000	0.000
11	A	33	LEU	0	-0.017	-0.007	24.520	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	34	ALA	0	0.039	0.016	27.222	0.021	0.021	0.000	0.000	0.000	0.000
13	A	35	ALA	0	-0.010	0.007	29.238	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	36	VAL	0	-0.028	-0.028	31.987	0.009	0.009	0.000	0.000	0.000	0.000
15	A	37	GLY	0	-0.046	-0.019	32.433	0.002	0.002	0.000	0.000	0.000	0.000
16	A	38	GLU	-1	-0.911	-0.940	30.577	0.087	0.087	0.000	0.000	0.000	0.000
17	A	39	THR	0	-0.010	-0.019	25.772	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	40	ALA	0	-0.014	0.004	24.282	0.002	0.002	0.000	0.000	0.000	0.000
19	A	41	ILE	0	-0.013	-0.020	20.070	0.030	0.030	0.000	0.000	0.000	0.000
20	A	42	LEU	0	-0.008	0.015	17.944	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.041	-0.042	15.987	0.041	0.041	0.000	0.000	0.000	0.000
22	A	44	CYS	0	0.009	0.011	10.138	0.110	0.110	0.000	0.000	0.000	0.000
23	A	45	ARG	1	0.831	0.934	10.176	-0.580	-0.580	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.016	-0.007	4.902	-0.281	-0.281	0.000	0.000	0.000	0.000
25	A	47	GLU	-1	-0.836	-0.906	4.012	1.784	1.965	0.000	-0.051	-0.130	0.000
26	A	48	HIS	0	-0.022	-0.032	2.232	-2.450	-0.307	2.078	-2.051	-2.169	-0.017
27	A	49	GLN	0	0.017	0.007	2.112	-4.642	-2.553	6.735	-4.575	-4.250	-0.017
28	A	50	GLN	0	0.024	0.003	1.835	-13.779	-18.086	13.177	-3.368	-5.503	0.031
29	A	51	GLY	0	0.030	0.037	2.510	-7.953	-7.469	1.188	-0.142	-1.530	0.010
30	A	52	PRO	0	-0.028	-0.006	4.088	0.770	0.966	0.001	-0.017	-0.180	0.000
31	A	53	VAL	0	0.021	0.017	6.235	-0.503	-0.503	0.000	0.000	0.000	0.000
32	A	54	GLN	0	-0.009	-0.015	8.089	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	55	TRP	0	-0.021	-0.034	10.720	-0.232	-0.232	0.000	0.000	0.000	0.000
34	A	56	MET	0	-0.032	-0.008	11.025	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	57	LYS	1	0.772	0.862	15.126	0.162	0.162	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.911	-0.956	18.890	-0.343	-0.343	0.000	0.000	0.000	0.000
37	A	59	ASP	-1	-0.895	-0.937	16.057	-0.678	-0.678	0.000	0.000	0.000	0.000
38	A	60	PHE	0	0.008	0.002	16.433	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	61	GLY	0	0.025	0.015	13.784	0.052	0.052	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.058	-0.030	14.411	0.051	0.051	0.000	0.000	0.000	0.000
41	A	63	GLY	0	0.022	0.015	14.845	0.062	0.062	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.015	-0.020	10.291	0.022	0.022	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.828	-0.905	13.238	0.543	0.543	0.000	0.000	0.000	0.000
44	A	66	ARG	1	0.849	0.903	13.322	-1.024	-1.024	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.893	-0.934	16.491	0.732	0.732	0.000	0.000	0.000	0.000
46	A	68	LYS	1	0.825	0.897	19.174	-0.492	-0.492	0.000	0.000	0.000	0.000
47	A	69	PRO	0	-0.073	-0.030	20.262	0.017	0.017	0.000	0.000	0.000	0.000
48	A	70	LEU	0	0.008	0.024	16.888	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	71	PRO	0	0.003	-0.006	18.739	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.004	0.021	20.448	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	73	ASN	0	-0.031	-0.039	21.661	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.989	1.001	23.733	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	75	ARG	1	0.757	0.855	25.900	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	76	TYR	0	-0.024	-0.031	20.315	0.002	0.002	0.000	0.000	0.000	0.000
55	A	77	ARG	1	0.918	0.949	20.694	-0.329	-0.329	0.000	0.000	0.000	0.000
56	A	78	MET	0	0.024	0.036	13.173	0.032	0.032	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.037	-0.016	17.465	0.037	0.037	0.000	0.000	0.000	0.000
58	A	80	GLY	0	0.047	0.017	16.363	0.024	0.024	0.000	0.000	0.000	0.000
59	A	81	SER	0	-0.038	-0.018	16.340	0.051	0.051	0.000	0.000	0.000	0.000
60	A	82	ALA	0	0.058	0.014	12.886	0.085	0.085	0.000	0.000	0.000	0.000
61	A	83	ALA	0	-0.031	-0.011	12.127	0.240	0.240	0.000	0.000	0.000	0.000
62	A	84	ASN	0	-0.087	-0.057	12.494	0.131	0.131	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.066	0.041	9.591	0.011	0.011	0.000	0.000	0.000	0.000
64	A	86	GLU	-1	-0.883	-0.928	9.865	0.803	0.803	0.000	0.000	0.000	0.000
65	A	87	TYR	0	-0.018	-0.034	8.759	0.179	0.179	0.000	0.000	0.000	0.000
66	A	88	ASN	0	0.049	0.027	12.466	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	89	LEU	0	0.008	0.014	15.601	0.030	0.030	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.830	-0.891	17.804	0.224	0.224	0.000	0.000	0.000	0.000
69	A	91	ILE	0	-0.001	0.008	21.419	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.030	-0.008	24.272	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.049	-0.028	27.692	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	94	VAL	0	0.007	0.019	27.194	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	95	THR	0	-0.011	-0.019	29.404	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.053	-0.005	30.087	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	97	PHE	0	0.005	0.010	28.696	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	98	ASP	-1	-0.724	-0.806	25.781	0.012	0.012	0.000	0.000	0.000	0.000
77	A	99	ASP	-1	-0.824	-0.901	25.355	-0.090	-0.090	0.000	0.000	0.000	0.000
78	A	100	ASP	-1	-0.788	-0.886	22.759	-0.212	-0.212	0.000	0.000	0.000	0.000
79	A	101	ASP	-1	-0.881	-0.947	20.276	-0.257	-0.257	0.000	0.000	0.000	0.000
80	A	102	PHE	0	-0.031	-0.036	17.800	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	103	ALA	0	0.001	0.003	13.571	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.065	0.033	7.234	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	106	ILE	0	-0.037	-0.017	2.518	-1.565	0.135	2.562	-1.167	-3.095	0.012
84	A	107	SER	0	-0.025	-0.036	4.046	-3.437	-3.256	0.001	-0.060	-0.121	0.000
85	A	108	GLU	-1	-0.876	-0.944	2.728	-9.855	-8.318	0.177	-0.808	-0.907	-0.011
86	A	109	SER	0	-0.036	-0.037	3.664	1.127	1.800	0.013	-0.166	-0.520	0.000
87	A	110	ASP	-1	-0.907	-0.949	4.780	-1.439	-1.424	-0.001	-0.002	-0.011	0.000
88	A	111	HIS	0	-0.075	-0.045	7.801	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	112	ALA	0	-0.009	-0.008	3.231	-0.680	0.035	0.205	-0.326	-0.594	0.003
90	A	113	LYS	1	0.958	1.002	3.565	2.243	3.071	0.057	-0.343	-0.541	-0.001
91	A	114	ALA	0	0.032	0.009	2.154	-12.686	-11.758	2.770	-1.643	-2.055	-0.025
92	A	115	VAL	0	-0.091	-0.038	2.506	-0.006	1.138	0.627	-0.496	-1.276	0.001
93	A	116	VAL	0	0.003	-0.001	4.972	1.461	1.535	-0.001	-0.002	-0.070	0.000
94	A	117	SER	0	-0.009	0.001	8.654	0.046	0.046	0.000	0.000	0.000	0.000
95	A	118	SER	0	-0.005	-0.005	10.853	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	119	LYS	1	0.829	0.899	14.427	0.565	0.565	0.000	0.000	0.000	0.000
97	A	120	ALA	0	-0.003	0.019	17.183	0.028	0.028	0.000	0.000	0.000	0.000
98	A	121	LYS	1	0.870	0.962	19.603	0.153	0.153	0.000	0.000	0.000	0.000
99	A	122	LEU	0	-0.032	-0.009	22.917	0.037	0.037	0.000	0.000	0.000	0.000
100	A	123	THR	0	-0.026	-0.027	24.522	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	124	VAL	0	-0.025	-0.012	28.254	0.019	0.019	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.053	-0.030	30.536	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	126	VAL	0	-0.008	-0.022	33.857	0.008	0.008	0.000	0.000	0.000	0.000
104	A	127	ARG	1	0.887	0.933	37.185	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	128	PRO	0	-0.006	0.001	39.832	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	129	THR	0	-0.034	-0.017	43.223	0.004	0.004	0.000	0.000	0.000	0.000
107	A	130	PRO	0	0.042	0.020	46.421	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	131	PRO	0	-0.035	0.003	48.502	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.853	0.920	50.877	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.019	-0.002	54.331	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.050	-0.029	57.469	0.001	0.001	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.834	0.928	58.820	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.009	-0.016	62.325	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	HIS	0	-0.004	-0.018	60.781	0.000	0.000	0.000	0.000	0.000	0.000
115	A	138	HIS	0	-0.011	0.020	64.833	0.001	0.001	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.023	0.000	66.156	0.000	0.000	0.000	0.000	0.000	0.000
117	A	140	LEU	0	0.015	-0.013	64.687	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.848	0.912	67.900	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.010	-0.001	69.752	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	143	ILE	0	-0.010	-0.002	71.903	0.001	0.001	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.005	0.009	72.858	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	145	GLY	0	0.010	0.006	72.482	0.000	0.000	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.901	-0.949	72.807	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	147	PRO	0	-0.063	-0.032	68.498	0.001	0.001	0.000	0.000	0.000	0.000
125	A	148	ILE	0	-0.026	-0.008	66.081	0.000	0.000	0.000	0.000	0.000	0.000
126	A	149	THR	0	0.002	-0.016	62.230	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	GLN	0	-0.063	-0.033	60.852	0.003	0.003	0.000	0.000	0.000	0.000
128	A	151	SER	0	0.032	0.009	57.483	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	152	CYS	0	-0.069	-0.006	53.331	0.001	0.001	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.011	0.005	51.989	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	SER	0	0.003	-0.002	47.030	0.004	0.004	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.867	0.904	46.846	0.014	0.014	0.000	0.000	0.000	0.000
133	A	156	LYS	1	0.903	0.929	42.613	0.019	0.019	0.000	0.000	0.000	0.000
134	A	157	GLY	0	0.061	0.050	41.050	0.005	0.005	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.823	0.942	32.104	0.050	0.050	0.000	0.000	0.000	0.000
136	A	159	PRO	0	0.073	0.014	35.625	0.005	0.005	0.000	0.000	0.000	0.000
137	A	160	PRO	0	0.043	0.012	38.242	0.007	0.007	0.000	0.000	0.000	0.000
138	A	161	PRO	0	-0.002	0.012	42.004	0.001	0.001	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.032	0.007	43.395	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	163	ILE	0	0.007	-0.013	45.584	0.005	0.005	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.026	0.023	49.283	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	165	TRP	0	0.000	-0.010	52.049	0.003	0.003	0.000	0.000	0.000	0.000
143	A	166	ALA	0	0.010	0.001	55.583	0.000	0.000	0.000	0.000	0.000	0.000
144	A	167	ILE	0	0.015	0.024	57.599	0.000	0.000	0.000	0.000	0.000	0.000
145	A	168	ALA	0	0.029	0.022	58.438	0.001	0.001	0.000	0.000	0.000	0.000
146	A	169	SER	0	0.041	0.017	60.580	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.844	-0.916	58.124	0.025	0.025	0.000	0.000	0.000	0.000
148	A	171	GLU	-1	-0.865	-0.932	58.937	0.023	0.023	0.000	0.000	0.000	0.000
149	A	172	HIS	0	-0.031	-0.018	54.850	0.000	0.000	0.000	0.000	0.000	0.000
150	A	173	GLY	0	-0.004	0.003	54.433	0.001	0.001	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.827	0.903	52.099	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	175	HIS	0	-0.012	-0.005	55.764	0.000	0.000	0.000	0.000	0.000	0.000
153	A	176	ILE	0	0.008	0.002	54.061	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	177	VAL	0	-0.022	-0.027	58.383	0.000	0.000	0.000	0.000	0.000	0.000
155	A	178	SER	0	0.036	-0.006	60.445	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	179	TRP	0	-0.017	-0.008	51.489	0.000	0.000	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.012	0.014	57.199	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	181	GLY	0	0.029	0.023	56.448	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	182	GLU	-1	-0.879	-0.943	52.713	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	183	SER	0	-0.029	-0.021	52.003	0.000	0.000	0.000	0.000	0.000	0.000
161	A	184	ARG	1	0.936	0.949	51.113	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.074	-0.032	49.660	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.830	0.908	46.836	0.015	0.015	0.000	0.000	0.000	0.000
164	A	187	PHE	0	-0.038	-0.010	46.271	0.003	0.003	0.000	0.000	0.000	0.000
165	A	195	GLU	-1	-0.823	-0.886	57.588	0.004	0.004	0.000	0.000	0.000	0.000
166	A	196	ILE	0	-0.052	-0.037	58.901	0.000	0.000	0.000	0.000	0.000	0.000
167	A	197	SER	0	-0.024	0.005	62.442	0.000	0.000	0.000	0.000	0.000	0.000
168	A	198	GLN	0	-0.040	-0.027	63.536	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	199	GLU	-1	-0.866	-0.920	65.725	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	200	THR	0	-0.004	-0.009	62.701	0.000	0.000	0.000	0.000	0.000	0.000
171	A	201	VAL	0	0.040	0.025	63.119	0.000	0.000	0.000	0.000	0.000	0.000
172	A	202	ILE	0	0.016	0.011	63.677	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	203	ALA	0	0.008	-0.018	61.017	0.001	0.001	0.000	0.000	0.000	0.000
174	A	204	HIS	0	-0.017	-0.005	57.746	0.000	0.000	0.000	0.000	0.000	0.000
175	A	205	VAL	0	0.018	0.006	54.120	0.001	0.001	0.000	0.000	0.000	0.000
176	A	206	ASN	0	0.000	0.001	55.697	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	207	GLU	-1	-0.815	-0.893	49.493	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	208	THR	0	0.013	0.013	51.124	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	209	THR	0	-0.011	-0.020	44.649	0.004	0.004	0.000	0.000	0.000	0.000
180	A	210	GLN	0	-0.029	-0.008	47.333	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	211	VAL	0	0.005	0.011	41.711	0.003	0.003	0.000	0.000	0.000	0.000
182	A	212	GLU	-1	-0.769	-0.873	41.166	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	222	SER	0	0.020	-0.004	32.192	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	223	SER	0	0.006	0.011	34.221	0.004	0.004	0.000	0.000	0.000	0.000
185	A	224	ILE	0	-0.034	-0.012	37.727	0.003	0.003	0.000	0.000	0.000	0.000
186	A	225	TYR	0	0.032	0.008	38.507	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	226	SER	0	-0.061	-0.024	43.222	0.006	0.006	0.000	0.000	0.000	0.000
188	A	227	ILE	0	0.008	0.004	46.531	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	228	MET	0	0.003	0.005	48.725	0.005	0.005	0.000	0.000	0.000	0.000
190	A	229	SER	0	-0.012	-0.019	52.139	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	230	ASN	0	0.001	-0.012	53.892	0.004	0.004	0.000	0.000	0.000	0.000
192	A	231	LEU	0	0.029	0.040	57.576	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	232	SER	0	-0.001	-0.005	59.459	0.001	0.001	0.000	0.000	0.000	0.000
194	A	233	PHE	0	0.005	-0.015	62.827	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	ILE	0	0.027	0.029	64.799	0.000	0.000	0.000	0.000	0.000	0.000
196	A	235	PRO	0	-0.044	-0.001	67.504	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ARG	1	0.819	0.868	65.083	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.043	0.012	70.801	0.001	0.001	0.000	0.000	0.000	0.000
199	A	238	GLU	-1	-0.878	-0.934	69.479	0.005	0.005	0.000	0.000	0.000	0.000
200	A	239	ASP	-1	-0.796	-0.877	66.536	0.005	0.005	0.000	0.000	0.000	0.000
201	A	240	ASP	-1	-0.813	-0.909	68.148	0.008	0.008	0.000	0.000	0.000	0.000
202	A	241	HIS	0	-0.091	-0.043	69.182	0.002	0.002	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.855	0.941	64.600	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	243	TYR	0	-0.011	-0.017	61.219	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	244	LEU	0	0.015	0.027	60.085	0.000	0.000	0.000	0.000	0.000	0.000
206	A	245	ILE	0	-0.025	-0.025	54.844	0.001	0.001	0.000	0.000	0.000	0.000
207	A	247	ILE	0	-0.011	-0.019	49.318	0.003	0.003	0.000	0.000	0.000	0.000
208	A	248	SER	0	0.026	0.008	46.537	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	249	GLN	0	0.033	0.014	43.580	0.009	0.009	0.000	0.000	0.000	0.000
210	A	250	HIS	0	0.038	0.020	37.664	0.001	0.001	0.000	0.000	0.000	0.000
211	A	251	MET	0	0.021	0.012	35.206	0.005	0.005	0.000	0.000	0.000	0.000
212	A	252	THR	0	-0.004	-0.030	35.974	0.008	0.008	0.000	0.000	0.000	0.000
213	A	253	PHE	0	-0.078	-0.044	37.556	0.008	0.008	0.000	0.000	0.000	0.000
214	A	254	PRO	0	0.072	0.035	35.937	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.052	-0.027	39.074	0.001	0.001	0.000	0.000	0.000	0.000
216	A	256	LYS	1	0.925	0.978	40.344	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	257	ILE	0	0.030	0.021	44.099	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	258	GLU	-1	-0.877	-0.928	45.119	0.030	0.030	0.000	0.000	0.000	0.000
219	A	259	VAL	0	0.024	-0.003	48.554	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	260	ASP	-1	-0.820	-0.889	52.228	0.011	0.011	0.000	0.000	0.000	0.000
221	A	261	SER	0	-0.015	-0.021	55.234	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	262	VAL	0	0.013	0.007	58.747	0.000	0.000	0.000	0.000	0.000	0.000
223	A	263	LYS	1	0.880	0.951	62.363	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	264	LEU	0	0.029	0.028	65.066	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	265	SER	0	-0.017	0.006	67.731	0.001	0.001	0.000	0.000	0.000	0.000
226	A	266	LEU	0	-0.010	-0.008	69.863	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	267	ARG	1	0.931	0.970	73.509	0.002	0.002	0.000	0.000	0.000	0.000
228	A	268	TYR	0	0.060	0.026	77.021	-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)