FMO DATABASE

FMODB ID: 5J53Z

Calculation Name: 2FM8-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FM8

Chain ID: C

ChEMBL ID:

UniProt ID: P0CL52

Base Structure: X-ray

Registration Date: 2023-09-23

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2392344.919603
FMO2-HF: Nuclear repulsion	2306403.986752
FMO2-HF: Total energy	-85940.932851
FMO2-MP2: Total energy	-86188.206841

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(C:23:GLN)

Summations of interaction energy for fragment #1(C: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.
-3.487	-0.747	0.01	-1.363	-1.387	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / 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	C	25	THR	0	0.043	0.018	3.408	-3.783	-1.043	0.010	-1.363	-1.387	0.005
4	C	26	ASN	0	0.061	0.016	6.096	1.012	1.012	0.000	0.000	0.000	0.000
5	C	27	LEU	0	0.024	0.021	8.071	0.161	0.161	0.000	0.000	0.000	0.000
6	C	28	ALA	0	0.001	-0.006	7.100	-0.017	-0.017	0.000	0.000	0.000	0.000
7	C	29	ALA	0	-0.031	-0.013	5.724	0.067	0.067	0.000	0.000	0.000	0.000
8	C	30	ASN	0	-0.053	-0.038	7.426	-0.545	-0.545	0.000	0.000	0.000	0.000
9	C	31	LEU	0	-0.043	0.012	10.749	-0.314	-0.314	0.000	0.000	0.000	0.000
10	C	32	SER	0	0.003	0.008	12.715	0.018	0.018	0.000	0.000	0.000	0.000
11	C	33	ALA	0	-0.011	-0.032	15.407	-0.052	-0.052	0.000	0.000	0.000	0.000
12	C	34	VAL	0	0.002	0.010	16.185	0.007	0.007	0.000	0.000	0.000	0.000
13	C	35	ARG	1	0.940	0.971	18.897	-0.312	-0.312	0.000	0.000	0.000	0.000
14	C	36	GLU	-1	-0.900	-0.942	22.673	0.215	0.215	0.000	0.000	0.000	0.000
15	C	37	SER	0	-0.061	-0.048	25.833	-0.007	-0.007	0.000	0.000	0.000	0.000
16	C	38	ALA	0	0.060	0.033	28.678	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	39	THR	0	-0.043	-0.009	30.961	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	40	ALA	0	-0.043	-0.031	28.330	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	41	THR	0	0.029	0.015	30.306	0.001	0.001	0.000	0.000	0.000	0.000
20	C	42	LEU	0	0.015	0.015	29.048	0.000	0.000	0.000	0.000	0.000	0.000
21	C	43	SER	0	0.002	-0.008	32.732	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	44	GLY	0	-0.005	0.010	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	52	GLU	-1	-0.948	-0.987	47.132	0.039	0.039	0.000	0.000	0.000	0.000
24	C	53	ASP	-1	-0.850	-0.920	49.602	0.033	0.033	0.000	0.000	0.000	0.000
25	C	54	PHE	0	0.032	0.002	47.333	0.000	0.000	0.000	0.000	0.000	0.000
26	C	55	PRO	0	0.003	-0.009	51.017	0.000	0.000	0.000	0.000	0.000	0.000
27	C	56	ALA	0	0.003	0.010	50.993	0.000	0.000	0.000	0.000	0.000	0.000
28	C	57	LEU	0	0.020	0.017	44.391	0.001	0.001	0.000	0.000	0.000	0.000
29	C	58	ILE	0	-0.026	-0.015	47.787	0.000	0.000	0.000	0.000	0.000	0.000
30	C	59	LYS	1	0.928	0.952	50.037	-0.030	-0.030	0.000	0.000	0.000	0.000
31	C	60	GLN	0	-0.032	-0.017	43.065	0.000	0.000	0.000	0.000	0.000	0.000
32	C	61	ALA	0	0.036	0.019	45.621	0.001	0.001	0.000	0.000	0.000	0.000
33	C	62	SER	0	-0.032	-0.018	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	63	LEU	0	-0.030	-0.014	48.658	0.000	0.000	0.000	0.000	0.000	0.000
35	C	64	ASP	-1	-0.762	-0.853	43.260	0.051	0.051	0.000	0.000	0.000	0.000
36	C	65	ALA	0	-0.046	-0.007	44.229	0.001	0.001	0.000	0.000	0.000	0.000
37	C	66	LEU	0	0.036	0.022	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	67	PHE	0	0.053	0.000	45.372	0.000	0.000	0.000	0.000	0.000	0.000
39	C	68	LYS	1	0.847	0.927	40.923	-0.035	-0.035	0.000	0.000	0.000	0.000
40	C	69	CYS	0	-0.093	-0.034	41.890	0.000	0.000	0.000	0.000	0.000	0.000
41	C	70	GLY	0	0.023	0.023	44.430	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	71	LYS	1	0.898	0.937	42.048	-0.047	-0.047	0.000	0.000	0.000	0.000
43	C	72	ASP	-1	-0.795	-0.899	40.617	0.072	0.072	0.000	0.000	0.000	0.000
44	C	73	ALA	0	0.010	0.000	41.119	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	74	GLU	-1	-0.928	-0.963	38.449	0.076	0.076	0.000	0.000	0.000	0.000
46	C	75	ALA	0	0.029	0.016	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	76	LEU	0	-0.070	-0.026	45.098	-0.003	-0.003	0.000	0.000	0.000	0.000
48	C	77	LYS	1	0.850	0.901	41.896	-0.058	-0.058	0.000	0.000	0.000	0.000
49	C	78	GLU	-1	-0.901	-0.932	46.489	0.055	0.055	0.000	0.000	0.000	0.000
50	C	79	VAL	0	0.002	0.002	48.364	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	80	PHE	0	-0.028	-0.024	50.741	-0.003	-0.003	0.000	0.000	0.000	0.000
52	C	81	THR	0	-0.058	-0.061	49.608	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	82	ASN	0	-0.022	0.002	50.607	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	83	SER	0	-0.074	-0.016	54.038	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	84	ASN	0	0.015	-0.004	56.819	0.000	0.000	0.000	0.000	0.000	0.000
56	C	85	ASN	0	-0.004	0.013	59.726	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	86	VAL	0	0.039	0.008	60.418	0.000	0.000	0.000	0.000	0.000	0.000
58	C	87	ALA	0	0.034	0.013	61.560	0.000	0.000	0.000	0.000	0.000	0.000
59	C	88	GLY	0	0.073	0.026	60.090	0.000	0.000	0.000	0.000	0.000	0.000
60	C	89	LYS	1	0.837	0.917	55.427	-0.036	-0.036	0.000	0.000	0.000	0.000
61	C	90	LYS	1	0.959	0.983	57.289	-0.022	-0.022	0.000	0.000	0.000	0.000
62	C	91	ALA	0	0.003	-0.003	59.181	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	92	ILE	0	0.027	0.023	53.047	0.000	0.000	0.000	0.000	0.000	0.000
64	C	93	MET	0	-0.031	-0.016	53.139	0.000	0.000	0.000	0.000	0.000	0.000
65	C	94	GLU	-1	-0.867	-0.907	55.387	0.021	0.021	0.000	0.000	0.000	0.000
66	C	95	PHE	0	0.044	0.022	52.188	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	96	ALA	0	-0.011	-0.008	51.025	0.000	0.000	0.000	0.000	0.000	0.000
68	C	97	GLY	0	-0.012	0.000	51.873	0.000	0.000	0.000	0.000	0.000	0.000
69	C	98	LEU	0	0.024	0.002	54.009	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	99	PHE	0	-0.005	-0.012	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	100	ARG	1	0.946	0.973	49.158	-0.025	-0.025	0.000	0.000	0.000	0.000
72	C	101	SER	0	-0.016	-0.015	50.551	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	102	ALA	0	0.072	0.035	52.170	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	103	LEU	0	-0.037	-0.007	44.632	0.000	0.000	0.000	0.000	0.000	0.000
75	C	104	ASN	0	-0.052	-0.021	48.391	0.000	0.000	0.000	0.000	0.000	0.000
76	C	105	ALA	0	0.001	0.012	50.116	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	106	THR	0	-0.025	-0.030	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	107	SER	0	-0.075	-0.061	45.188	0.001	0.001	0.000	0.000	0.000	0.000
79	C	108	ASP	-1	-0.915	-0.943	45.266	0.010	0.010	0.000	0.000	0.000	0.000
80	C	109	SER	0	0.006	0.030	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	110	PRO	0	-0.005	-0.009	44.739	0.002	0.002	0.000	0.000	0.000	0.000
82	C	111	GLU	-1	-0.805	-0.880	46.461	0.012	0.012	0.000	0.000	0.000	0.000
83	C	112	ALA	0	0.063	0.028	49.604	0.002	0.002	0.000	0.000	0.000	0.000
84	C	113	LYS	1	0.966	0.987	41.900	-0.026	-0.026	0.000	0.000	0.000	0.000
85	C	114	THR	0	-0.051	-0.047	46.107	0.003	0.003	0.000	0.000	0.000	0.000
86	C	115	LEU	0	-0.014	-0.014	47.179	0.002	0.002	0.000	0.000	0.000	0.000
87	C	116	LEU	0	0.001	0.021	48.278	0.001	0.001	0.000	0.000	0.000	0.000
88	C	117	MET	0	-0.066	-0.028	43.737	0.003	0.003	0.000	0.000	0.000	0.000
89	C	118	LYS	1	0.883	0.936	46.898	-0.022	-0.022	0.000	0.000	0.000	0.000
90	C	119	VAL	0	0.005	0.004	48.982	0.001	0.001	0.000	0.000	0.000	0.000
91	C	120	GLY	0	0.045	0.017	48.591	0.001	0.001	0.000	0.000	0.000	0.000
92	C	121	ALA	0	-0.009	0.011	46.349	0.002	0.002	0.000	0.000	0.000	0.000
93	C	122	GLU	-1	-0.875	-0.917	47.992	0.027	0.027	0.000	0.000	0.000	0.000
94	C	123	TYR	0	0.052	0.018	51.453	0.001	0.001	0.000	0.000	0.000	0.000
95	C	124	THR	0	-0.027	-0.045	47.567	0.001	0.001	0.000	0.000	0.000	0.000
96	C	125	ALA	0	-0.007	-0.002	49.034	0.002	0.002	0.000	0.000	0.000	0.000
97	C	126	GLN	0	0.031	0.020	50.211	0.002	0.002	0.000	0.000	0.000	0.000
98	C	127	ILE	0	0.002	0.001	51.402	0.000	0.000	0.000	0.000	0.000	0.000
99	C	128	ILE	0	-0.047	-0.017	47.737	0.000	0.000	0.000	0.000	0.000	0.000
100	C	129	LYS	1	0.847	0.917	51.211	-0.032	-0.032	0.000	0.000	0.000	0.000
101	C	130	ASP	-1	-0.829	-0.871	53.792	0.031	0.031	0.000	0.000	0.000	0.000
102	C	131	GLY	0	0.029	0.015	54.311	0.000	0.000	0.000	0.000	0.000	0.000
103	C	132	LEU	0	-0.037	-0.010	54.286	0.001	0.001	0.000	0.000	0.000	0.000
104	C	133	LYS	1	0.915	0.962	55.019	-0.040	-0.040	0.000	0.000	0.000	0.000
105	C	134	GLU	-1	-0.892	-0.946	60.291	0.027	0.027	0.000	0.000	0.000	0.000
106	C	135	LYS	1	0.950	0.980	63.959	-0.028	-0.028	0.000	0.000	0.000	0.000
107	C	136	SER	0	-0.072	-0.067	59.433	0.001	0.001	0.000	0.000	0.000	0.000
108	C	137	ALA	0	0.010	-0.001	59.759	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	138	PHE	0	-0.049	-0.025	55.415	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	139	GLY	0	0.032	0.001	60.671	0.000	0.000	0.000	0.000	0.000	0.000
111	C	140	PRO	0	-0.019	-0.010	63.493	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	141	TRP	0	0.040	0.024	63.768	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	142	LEU	0	-0.002	0.019	62.190	0.000	0.000	0.000	0.000	0.000	0.000
114	C	143	PRO	0	0.041	0.037	65.904	0.000	0.000	0.000	0.000	0.000	0.000
115	C	144	GLU	-1	-0.743	-0.871	68.575	0.020	0.020	0.000	0.000	0.000	0.000
116	C	145	THR	0	-0.028	-0.022	70.927	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	146	LYS	1	1.041	1.006	72.083	-0.014	-0.014	0.000	0.000	0.000	0.000
118	C	147	LYS	1	0.940	0.980	72.980	-0.013	-0.013	0.000	0.000	0.000	0.000
119	C	148	ALA	0	0.000	0.006	71.864	0.000	0.000	0.000	0.000	0.000	0.000
120	C	149	GLU	-1	-0.868	-0.947	67.760	0.017	0.017	0.000	0.000	0.000	0.000
121	C	150	ALA	0	0.049	0.029	69.343	0.000	0.000	0.000	0.000	0.000	0.000
122	C	151	LYS	1	0.910	0.951	71.618	-0.012	-0.012	0.000	0.000	0.000	0.000
123	C	152	LEU	0	0.031	0.030	64.843	0.000	0.000	0.000	0.000	0.000	0.000
124	C	153	GLU	-1	-0.887	-0.943	66.144	0.014	0.014	0.000	0.000	0.000	0.000
125	C	154	ASN	0	-0.109	-0.077	67.858	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	155	LEU	0	-0.005	0.010	67.539	0.000	0.000	0.000	0.000	0.000	0.000
127	C	156	GLU	-1	-0.799	-0.902	63.532	0.017	0.017	0.000	0.000	0.000	0.000
128	C	157	LYS	1	0.860	0.926	66.002	-0.009	-0.009	0.000	0.000	0.000	0.000
129	C	158	GLN	0	0.001	-0.007	67.755	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	159	LEU	0	-0.011	0.005	65.274	0.000	0.000	0.000	0.000	0.000	0.000
131	C	160	LEU	0	0.010	0.016	62.421	0.000	0.000	0.000	0.000	0.000	0.000
132	C	161	ASP	-1	-0.845	-0.910	65.613	0.008	0.008	0.000	0.000	0.000	0.000
133	C	162	ILE	0	-0.006	0.000	68.924	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	163	ILE	0	-0.021	-0.013	62.758	0.000	0.000	0.000	0.000	0.000	0.000
135	C	164	LYS	1	0.872	0.935	65.125	-0.008	-0.008	0.000	0.000	0.000	0.000
136	C	165	ASN	0	-0.068	-0.041	66.214	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	166	ASN	0	-0.019	0.024	65.989	0.000	0.000	0.000	0.000	0.000	0.000
138	C	167	THR	0	-0.001	-0.015	67.191	0.000	0.000	0.000	0.000	0.000	0.000
139	C	168	GLY	0	-0.022	-0.009	64.481	0.000	0.000	0.000	0.000	0.000	0.000
140	C	169	GLY	0	0.006	0.002	63.374	0.000	0.000	0.000	0.000	0.000	0.000
141	C	170	GLU	-1	-0.947	-0.967	63.629	0.009	0.009	0.000	0.000	0.000	0.000
142	C	171	LEU	0	-0.048	-0.016	64.461	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	172	SER	0	0.028	0.026	67.072	0.000	0.000	0.000	0.000	0.000	0.000
144	C	173	LYS	1	0.998	0.966	70.664	-0.007	-0.007	0.000	0.000	0.000	0.000
145	C	174	LEU	0	0.018	0.018	73.325	0.000	0.000	0.000	0.000	0.000	0.000
146	C	175	SER	0	0.041	-0.008	69.453	0.000	0.000	0.000	0.000	0.000	0.000
147	C	176	THR	0	-0.002	0.009	69.616	0.001	0.001	0.000	0.000	0.000	0.000
148	C	177	ASN	0	-0.037	-0.028	70.713	0.001	0.001	0.000	0.000	0.000	0.000
149	C	178	LEU	0	-0.026	-0.008	72.626	0.000	0.000	0.000	0.000	0.000	0.000
150	C	179	VAL	0	0.064	0.029	67.151	0.000	0.000	0.000	0.000	0.000	0.000
151	C	180	MET	0	-0.039	-0.016	70.306	0.001	0.001	0.000	0.000	0.000	0.000
152	C	181	GLN	0	-0.027	-0.017	72.153	0.000	0.000	0.000	0.000	0.000	0.000
153	C	182	GLU	-1	-0.890	-0.945	70.808	0.011	0.011	0.000	0.000	0.000	0.000
154	C	183	VAL	0	-0.026	-0.014	67.539	0.001	0.001	0.000	0.000	0.000	0.000
155	C	184	MET	0	-0.007	0.000	70.403	0.000	0.000	0.000	0.000	0.000	0.000
156	C	185	PRO	0	0.014	0.006	73.018	0.000	0.000	0.000	0.000	0.000	0.000
157	C	186	TYR	0	-0.019	-0.002	67.308	0.000	0.000	0.000	0.000	0.000	0.000
158	C	187	ILE	0	0.026	0.009	67.756	0.001	0.001	0.000	0.000	0.000	0.000
159	C	188	ALA	0	0.024	-0.002	71.083	0.000	0.000	0.000	0.000	0.000	0.000
160	C	189	SER	0	-0.038	-0.028	73.672	0.000	0.000	0.000	0.000	0.000	0.000
161	C	190	CYS	0	-0.054	-0.013	69.996	0.000	0.000	0.000	0.000	0.000	0.000
162	C	191	ILE	0	-0.033	-0.011	72.212	0.000	0.000	0.000	0.000	0.000	0.000
163	C	192	GLU	-1	-0.932	-0.959	73.904	0.014	0.014	0.000	0.000	0.000	0.000
164	C	193	HIS	0	-0.104	-0.059	75.233	0.000	0.000	0.000	0.000	0.000	0.000
165	C	194	ASN	0	-0.084	-0.023	69.409	0.000	0.000	0.000	0.000	0.000	0.000
166	C	195	PHE	0	-0.023	-0.029	72.307	0.000	0.000	0.000	0.000	0.000	0.000
167	C	196	GLY	0	-0.019	-0.004	68.030	0.001	0.001	0.000	0.000	0.000	0.000
168	C	197	CYS	0	-0.084	-0.029	67.584	0.001	0.001	0.000	0.000	0.000	0.000
169	C	198	THR	0	0.044	0.011	67.945	0.000	0.000	0.000	0.000	0.000	0.000
170	C	199	LEU	0	-0.055	-0.019	70.714	0.000	0.000	0.000	0.000	0.000	0.000
171	C	200	ASP	-1	-0.836	-0.916	73.045	0.019	0.019	0.000	0.000	0.000	0.000
172	C	201	PRO	0	0.045	0.001	76.780	0.000	0.000	0.000	0.000	0.000	0.000
173	C	202	LEU	0	0.035	0.014	78.919	0.000	0.000	0.000	0.000	0.000	0.000
174	C	203	THR	0	0.008	0.011	75.557	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	204	ARG	1	0.804	0.877	73.628	-0.019	-0.019	0.000	0.000	0.000	0.000
176	C	205	SER	0	-0.059	-0.031	76.657	0.000	0.000	0.000	0.000	0.000	0.000
177	C	206	ASN	0	-0.037	-0.008	77.054	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	207	LEU	0	-0.035	-0.014	72.364	0.000	0.000	0.000	0.000	0.000	0.000
179	C	208	THR	0	0.071	0.026	74.402	0.000	0.000	0.000	0.000	0.000	0.000
180	C	209	HIS	0	0.014	0.000	73.205	0.000	0.000	0.000	0.000	0.000	0.000
181	C	210	LEU	0	-0.049	-0.011	68.903	0.000	0.000	0.000	0.000	0.000	0.000
182	C	211	VAL	0	0.040	0.016	70.016	0.000	0.000	0.000	0.000	0.000	0.000
183	C	212	ASP	-1	-0.865	-0.925	71.183	0.014	0.014	0.000	0.000	0.000	0.000
184	C	213	LYS	1	0.922	0.947	68.018	-0.017	-0.017	0.000	0.000	0.000	0.000
185	C	214	ALA	0	0.002	0.010	66.255	0.000	0.000	0.000	0.000	0.000	0.000
186	C	215	ALA	0	0.022	0.007	66.324	0.000	0.000	0.000	0.000	0.000	0.000
187	C	216	ALA	0	0.028	0.004	67.716	0.000	0.000	0.000	0.000	0.000	0.000
188	C	217	LYS	1	0.855	0.905	60.925	-0.019	-0.019	0.000	0.000	0.000	0.000
189	C	218	ALA	0	0.004	0.009	62.808	0.000	0.000	0.000	0.000	0.000	0.000
190	C	219	VAL	0	0.010	0.006	63.582	0.000	0.000	0.000	0.000	0.000	0.000
191	C	220	GLU	-1	-0.842	-0.901	61.683	0.017	0.017	0.000	0.000	0.000	0.000
192	C	221	ALA	0	-0.043	-0.018	59.144	0.000	0.000	0.000	0.000	0.000	0.000
193	C	222	LEU	0	-0.011	-0.014	59.326	0.000	0.000	0.000	0.000	0.000	0.000
194	C	223	ASP	-1	-0.785	-0.888	61.177	0.011	0.011	0.000	0.000	0.000	0.000
195	C	224	MET	0	-0.015	-0.005	56.016	0.000	0.000	0.000	0.000	0.000	0.000
196	C	225	CYS	0	-0.027	-0.017	56.287	0.000	0.000	0.000	0.000	0.000	0.000
197	C	226	HIS	0	-0.032	-0.016	57.097	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	227	GLN	0	-0.020	-0.008	58.333	0.000	0.000	0.000	0.000	0.000	0.000
199	C	228	LYS	1	0.867	0.947	51.795	-0.016	-0.016	0.000	0.000	0.000	0.000
200	C	229	LEU	0	-0.045	-0.014	53.516	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	240	GLU	-1	-0.958	-0.981	59.583	0.005	0.005	0.000	0.000	0.000	0.000
202	C	241	ALA	0	0.055	0.011	54.503	0.001	0.001	0.000	0.000	0.000	0.000
203	C	242	ARG	1	0.821	0.876	52.127	-0.009	-0.009	0.000	0.000	0.000	0.000
204	C	243	HIS	0	-0.010	-0.014	57.327	0.000	0.000	0.000	0.000	0.000	0.000
205	C	244	LEU	0	0.039	0.029	55.784	0.001	0.001	0.000	0.000	0.000	0.000
206	C	245	GLU	-1	-0.784	-0.901	52.111	0.012	0.012	0.000	0.000	0.000	0.000
207	C	246	MET	0	-0.024	-0.018	55.783	0.001	0.001	0.000	0.000	0.000	0.000
208	C	247	GLN	0	0.001	0.003	58.677	0.001	0.001	0.000	0.000	0.000	0.000
209	C	248	THR	0	-0.062	-0.021	55.161	0.001	0.001	0.000	0.000	0.000	0.000
210	C	249	LEU	0	0.025	0.003	52.688	0.001	0.001	0.000	0.000	0.000	0.000
211	C	250	ILE	0	-0.003	0.005	56.600	0.001	0.001	0.000	0.000	0.000	0.000
212	C	251	PRO	0	0.020	0.015	58.970	0.001	0.001	0.000	0.000	0.000	0.000
213	C	252	LEU	0	-0.020	-0.007	53.132	0.001	0.001	0.000	0.000	0.000	0.000
214	C	253	LEU	0	-0.004	-0.010	55.842	0.001	0.001	0.000	0.000	0.000	0.000
215	C	254	LEU	0	0.001	0.008	58.300	0.000	0.000	0.000	0.000	0.000	0.000
216	C	255	ARG	1	0.763	0.841	58.766	-0.019	-0.019	0.000	0.000	0.000	0.000
217	C	256	ASN	0	-0.032	-0.022	55.219	0.002	0.002	0.000	0.000	0.000	0.000
218	C	257	VAL	0	-0.002	-0.007	57.912	0.001	0.001	0.000	0.000	0.000	0.000
219	C	258	PHE	0	-0.020	-0.024	60.983	0.000	0.000	0.000	0.000	0.000	0.000
220	C	259	ALA	0	0.005	0.020	58.096	0.000	0.000	0.000	0.000	0.000	0.000
221	C	260	GLN	0	-0.006	0.005	55.424	0.001	0.001	0.000	0.000	0.000	0.000
222	C	261	ILE	0	-0.030	0.001	60.244	0.000	0.000	0.000	0.000	0.000	0.000
223	C	262	PRO	0	-0.065	-0.020	63.387	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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