FMO DATABASE

FMODB ID: YVRQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2403580.520247
FMO2-HF: Nuclear repulsion	2317639.141725
FMO2-HF: Total energy	-85941.378522
FMO2-MP2: Total energy	-86188.700627

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.
-3.611	-1.095	0.04	-1.267	-1.288	0.003

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 : 0.056 / q_NPA : 0.020

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	0.039	0.012	3.302	-3.892	-1.376	0.040	-1.267	-1.288	0.003
4	C	26	ASN	0	0.040	0.005	5.832	0.704	0.704	0.000	0.000	0.000	0.000
5	C	27	LEU	0	0.025	0.028	7.945	0.103	0.103	0.000	0.000	0.000	0.000
6	C	28	ALA	0	0.019	0.006	7.185	0.011	0.011	0.000	0.000	0.000	0.000
7	C	29	ALA	0	-0.032	-0.019	5.828	0.198	0.198	0.000	0.000	0.000	0.000
8	C	30	ASN	0	-0.046	-0.028	7.659	-0.422	-0.422	0.000	0.000	0.000	0.000
9	C	31	LEU	0	-0.019	0.009	10.942	-0.242	-0.242	0.000	0.000	0.000	0.000
10	C	32	SER	0	-0.021	-0.017	12.871	0.000	0.000	0.000	0.000	0.000	0.000
11	C	33	ALA	0	-0.026	-0.015	15.513	-0.053	-0.053	0.000	0.000	0.000	0.000
12	C	34	VAL	0	0.007	0.005	15.989	0.015	0.015	0.000	0.000	0.000	0.000
13	C	35	ARG	1	0.906	0.959	18.751	-0.262	-0.262	0.000	0.000	0.000	0.000
14	C	36	GLU	-1	-0.878	-0.926	22.585	0.205	0.205	0.000	0.000	0.000	0.000
15	C	37	SER	0	-0.036	-0.052	25.769	0.000	0.000	0.000	0.000	0.000	0.000
16	C	38	ALA	0	0.038	0.026	28.618	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	39	THR	0	0.004	0.002	31.430	-0.011	-0.011	0.000	0.000	0.000	0.000
18	C	40	ALA	0	-0.069	-0.019	28.055	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	41	THR	0	0.019	0.005	30.120	0.002	0.002	0.000	0.000	0.000	0.000
20	C	42	LEU	0	0.003	0.006	29.026	0.000	0.000	0.000	0.000	0.000	0.000
21	C	43	SER	0	0.003	0.000	32.920	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	44	GLY	0	0.002	0.010	36.094	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	52	GLU	-1	-0.934	-0.981	46.713	0.030	0.030	0.000	0.000	0.000	0.000
24	C	53	ASP	-1	-0.840	-0.915	49.698	0.023	0.023	0.000	0.000	0.000	0.000
25	C	54	PHE	0	0.035	0.007	46.910	0.000	0.000	0.000	0.000	0.000	0.000
26	C	55	PRO	0	-0.016	-0.013	50.621	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	56	ALA	0	-0.003	0.002	50.942	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	57	LEU	0	0.022	0.019	44.070	0.000	0.000	0.000	0.000	0.000	0.000
29	C	58	ILE	0	-0.019	-0.013	47.507	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	59	LYS	1	0.922	0.953	49.680	-0.018	-0.018	0.000	0.000	0.000	0.000
31	C	60	GLN	0	-0.020	-0.011	42.887	0.000	0.000	0.000	0.000	0.000	0.000
32	C	61	ALA	0	0.029	0.017	45.160	0.000	0.000	0.000	0.000	0.000	0.000
33	C	62	SER	0	-0.043	-0.027	46.177	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	63	LEU	0	-0.014	0.001	48.485	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	64	ASP	-1	-0.775	-0.866	42.938	0.029	0.029	0.000	0.000	0.000	0.000
36	C	65	ALA	0	-0.042	-0.012	44.077	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	66	LEU	0	0.007	0.026	45.534	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	67	PHE	0	0.071	0.001	45.313	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	68	LYS	1	0.832	0.914	40.712	-0.012	-0.012	0.000	0.000	0.000	0.000
40	C	69	CYS	0	-0.068	-0.021	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	70	GLY	0	0.028	0.026	44.242	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	71	LYS	1	0.893	0.926	41.950	-0.021	-0.021	0.000	0.000	0.000	0.000
43	C	72	ASP	-1	-0.793	-0.888	40.741	0.042	0.042	0.000	0.000	0.000	0.000
44	C	73	ALA	0	0.020	0.004	40.985	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	74	GLU	-1	-0.943	-0.967	38.388	0.048	0.048	0.000	0.000	0.000	0.000
46	C	75	ALA	0	0.037	0.015	42.650	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	76	LEU	0	-0.059	-0.021	45.132	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	77	LYS	1	0.853	0.913	41.532	-0.035	-0.035	0.000	0.000	0.000	0.000
49	C	78	GLU	-1	-0.902	-0.909	46.152	0.035	0.035	0.000	0.000	0.000	0.000
50	C	79	VAL	0	0.043	0.012	48.068	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	80	PHE	0	-0.024	-0.023	50.407	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	81	THR	0	-0.067	-0.059	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	82	ASN	0	-0.043	-0.041	50.329	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	83	SER	0	-0.077	-0.022	53.845	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	84	ASN	0	0.023	-0.003	56.468	0.000	0.000	0.000	0.000	0.000	0.000
56	C	85	ASN	0	-0.006	0.018	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	86	VAL	0	0.041	0.009	60.346	0.000	0.000	0.000	0.000	0.000	0.000
58	C	87	ALA	0	0.016	0.026	61.636	0.000	0.000	0.000	0.000	0.000	0.000
59	C	88	GLY	0	0.072	0.018	59.679	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	89	LYS	1	0.820	0.907	55.031	-0.023	-0.023	0.000	0.000	0.000	0.000
61	C	90	LYS	1	0.917	0.971	57.370	-0.011	-0.011	0.000	0.000	0.000	0.000
62	C	91	ALA	0	0.050	0.021	58.961	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	92	ILE	0	-0.011	0.001	52.982	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	93	MET	0	-0.023	-0.007	53.086	0.000	0.000	0.000	0.000	0.000	0.000
65	C	94	GLU	-1	-0.860	-0.908	55.274	0.009	0.009	0.000	0.000	0.000	0.000
66	C	95	PHE	0	0.014	0.002	52.012	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	96	ALA	0	0.011	0.008	50.964	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	97	GLY	0	-0.001	0.007	51.795	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	98	LEU	0	0.018	0.011	54.093	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	99	PHE	0	0.013	-0.002	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	100	ARG	1	0.951	0.969	48.962	-0.011	-0.011	0.000	0.000	0.000	0.000
72	C	101	SER	0	-0.043	-0.037	50.451	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	102	ALA	0	0.060	0.026	52.167	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	103	LEU	0	-0.044	-0.006	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	104	ASN	0	-0.049	-0.027	48.114	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	105	ALA	0	-0.011	0.004	49.949	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	106	THR	0	-0.006	-0.021	49.738	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	107	SER	0	-0.071	-0.051	44.804	0.000	0.000	0.000	0.000	0.000	0.000
79	C	108	ASP	-1	-0.919	-0.949	45.135	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	109	SER	0	0.004	0.019	47.053	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	110	PRO	0	0.004	-0.003	44.465	0.002	0.002	0.000	0.000	0.000	0.000
82	C	111	GLU	-1	-0.807	-0.866	46.206	-0.009	-0.009	0.000	0.000	0.000	0.000
83	C	112	ALA	0	0.059	0.022	49.581	0.002	0.002	0.000	0.000	0.000	0.000
84	C	113	LYS	1	0.962	0.996	41.783	0.002	0.002	0.000	0.000	0.000	0.000
85	C	114	THR	0	-0.034	-0.035	46.045	0.002	0.002	0.000	0.000	0.000	0.000
86	C	115	LEU	0	-0.025	-0.016	47.219	0.002	0.002	0.000	0.000	0.000	0.000
87	C	116	LEU	0	0.012	0.024	48.232	0.001	0.001	0.000	0.000	0.000	0.000
88	C	117	MET	0	-0.069	-0.042	43.683	0.002	0.002	0.000	0.000	0.000	0.000
89	C	118	LYS	1	0.842	0.916	46.811	-0.003	-0.003	0.000	0.000	0.000	0.000
90	C	119	VAL	0	0.002	0.007	49.088	0.001	0.001	0.000	0.000	0.000	0.000
91	C	120	GLY	0	0.040	0.013	48.839	0.001	0.001	0.000	0.000	0.000	0.000
92	C	121	ALA	0	-0.007	0.021	46.447	0.002	0.002	0.000	0.000	0.000	0.000
93	C	122	GLU	-1	-0.850	-0.911	48.086	0.008	0.008	0.000	0.000	0.000	0.000
94	C	123	TYR	0	0.039	0.016	51.606	0.001	0.001	0.000	0.000	0.000	0.000
95	C	124	THR	0	-0.021	-0.046	47.915	0.001	0.001	0.000	0.000	0.000	0.000
96	C	125	ALA	0	-0.014	-0.010	48.915	0.002	0.002	0.000	0.000	0.000	0.000
97	C	126	GLN	0	0.026	0.012	50.028	0.002	0.002	0.000	0.000	0.000	0.000
98	C	127	ILE	0	0.003	0.003	51.318	0.001	0.001	0.000	0.000	0.000	0.000
99	C	128	ILE	0	-0.018	-0.004	47.573	0.001	0.001	0.000	0.000	0.000	0.000
100	C	129	LYS	1	0.801	0.894	50.998	-0.016	-0.016	0.000	0.000	0.000	0.000
101	C	130	ASP	-1	-0.799	-0.854	53.681	0.017	0.017	0.000	0.000	0.000	0.000
102	C	131	GLY	0	0.004	-0.004	53.846	0.000	0.000	0.000	0.000	0.000	0.000
103	C	132	LEU	0	-0.026	0.004	53.881	0.001	0.001	0.000	0.000	0.000	0.000
104	C	133	LYS	1	0.907	0.964	54.856	-0.024	-0.024	0.000	0.000	0.000	0.000
105	C	134	GLU	-1	-0.891	-0.949	60.132	0.017	0.017	0.000	0.000	0.000	0.000
106	C	135	LYS	1	0.958	0.985	63.786	-0.016	-0.016	0.000	0.000	0.000	0.000
107	C	136	SER	0	-0.059	-0.063	59.156	0.001	0.001	0.000	0.000	0.000	0.000
108	C	137	ALA	0	0.019	0.005	59.718	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	138	PHE	0	-0.044	-0.023	55.260	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	139	GLY	0	0.039	0.002	60.312	0.001	0.001	0.000	0.000	0.000	0.000
111	C	140	PRO	0	-0.027	-0.013	63.368	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	141	TRP	0	0.060	0.031	63.546	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	142	LEU	0	-0.001	0.019	62.174	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	143	PRO	0	0.020	0.029	65.480	0.000	0.000	0.000	0.000	0.000	0.000
115	C	144	GLU	-1	-0.744	-0.869	68.077	0.011	0.011	0.000	0.000	0.000	0.000
116	C	145	THR	0	-0.003	-0.013	70.444	0.000	0.000	0.000	0.000	0.000	0.000
117	C	146	LYS	1	1.036	1.007	71.537	-0.007	-0.007	0.000	0.000	0.000	0.000
118	C	147	LYS	1	0.944	0.986	72.734	-0.006	-0.006	0.000	0.000	0.000	0.000
119	C	148	ALA	0	0.009	0.008	71.367	0.000	0.000	0.000	0.000	0.000	0.000
120	C	149	GLU	-1	-0.897	-0.960	67.431	0.008	0.008	0.000	0.000	0.000	0.000
121	C	150	ALA	0	0.065	0.039	69.031	0.000	0.000	0.000	0.000	0.000	0.000
122	C	151	LYS	1	0.922	0.954	71.304	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	152	LEU	0	0.015	0.023	64.572	0.000	0.000	0.000	0.000	0.000	0.000
124	C	153	GLU	-1	-0.877	-0.941	65.982	0.005	0.005	0.000	0.000	0.000	0.000
125	C	154	ASN	0	-0.100	-0.065	67.564	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	155	LEU	0	0.009	0.013	67.435	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	156	GLU	-1	-0.792	-0.900	63.413	0.005	0.005	0.000	0.000	0.000	0.000
128	C	157	LYS	1	0.833	0.908	65.657	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	158	GLN	0	-0.026	-0.024	67.521	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	159	LEU	0	-0.004	0.003	65.178	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	160	LEU	0	0.014	0.013	62.290	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	161	ASP	-1	-0.836	-0.903	65.399	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	162	ILE	0	-0.030	-0.008	68.756	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	163	ILE	0	-0.016	-0.013	62.533	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	164	LYS	1	0.859	0.927	65.038	0.002	0.002	0.000	0.000	0.000	0.000
136	C	165	ASN	0	-0.066	-0.037	65.949	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	166	ASN	0	-0.014	0.017	65.411	0.000	0.000	0.000	0.000	0.000	0.000
138	C	167	THR	0	-0.002	-0.009	66.942	0.000	0.000	0.000	0.000	0.000	0.000
139	C	168	GLY	0	-0.021	-0.011	64.198	0.000	0.000	0.000	0.000	0.000	0.000
140	C	169	GLY	0	0.010	0.004	63.249	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	170	GLU	-1	-0.943	-0.966	63.669	-0.004	-0.004	0.000	0.000	0.000	0.000
142	C	171	LEU	0	-0.030	-0.008	64.539	0.000	0.000	0.000	0.000	0.000	0.000
143	C	172	SER	0	0.021	0.008	66.865	0.000	0.000	0.000	0.000	0.000	0.000
144	C	173	LYS	1	0.996	0.972	70.413	0.003	0.003	0.000	0.000	0.000	0.000
145	C	174	LEU	0	0.012	0.023	73.116	0.000	0.000	0.000	0.000	0.000	0.000
146	C	175	SER	0	0.027	-0.001	69.152	0.000	0.000	0.000	0.000	0.000	0.000
147	C	176	THR	0	0.016	0.007	69.056	0.001	0.001	0.000	0.000	0.000	0.000
148	C	177	ASN	0	-0.042	-0.024	70.372	0.001	0.001	0.000	0.000	0.000	0.000
149	C	178	LEU	0	-0.005	-0.005	72.452	0.000	0.000	0.000	0.000	0.000	0.000
150	C	179	VAL	0	0.026	0.014	66.765	0.000	0.000	0.000	0.000	0.000	0.000
151	C	180	MET	0	-0.032	-0.012	69.957	0.001	0.001	0.000	0.000	0.000	0.000
152	C	181	GLN	0	-0.023	-0.016	71.914	0.000	0.000	0.000	0.000	0.000	0.000
153	C	182	GLU	-1	-0.863	-0.923	70.725	0.002	0.002	0.000	0.000	0.000	0.000
154	C	183	VAL	0	-0.014	-0.006	67.254	0.001	0.001	0.000	0.000	0.000	0.000
155	C	184	MET	0	-0.006	-0.001	70.163	0.000	0.000	0.000	0.000	0.000	0.000
156	C	185	PRO	0	0.006	0.000	72.846	0.001	0.001	0.000	0.000	0.000	0.000
157	C	186	TYR	0	-0.010	0.004	66.886	0.000	0.000	0.000	0.000	0.000	0.000
158	C	187	ILE	0	0.034	0.016	67.563	0.001	0.001	0.000	0.000	0.000	0.000
159	C	188	ALA	0	0.027	0.008	70.880	0.000	0.000	0.000	0.000	0.000	0.000
160	C	189	SER	0	-0.036	-0.032	73.476	0.000	0.000	0.000	0.000	0.000	0.000
161	C	190	CYS	0	-0.073	-0.023	69.613	0.000	0.000	0.000	0.000	0.000	0.000
162	C	191	ILE	0	-0.021	-0.012	71.904	0.001	0.001	0.000	0.000	0.000	0.000
163	C	192	GLU	-1	-0.927	-0.945	73.891	0.006	0.006	0.000	0.000	0.000	0.000
164	C	193	HIS	0	-0.112	-0.072	75.009	0.000	0.000	0.000	0.000	0.000	0.000
165	C	194	ASN	0	-0.079	-0.027	69.175	0.000	0.000	0.000	0.000	0.000	0.000
166	C	195	PHE	0	-0.028	-0.037	71.669	0.000	0.000	0.000	0.000	0.000	0.000
167	C	196	GLY	0	-0.010	-0.005	67.568	0.001	0.001	0.000	0.000	0.000	0.000
168	C	197	CYS	0	-0.055	-0.022	67.403	0.001	0.001	0.000	0.000	0.000	0.000
169	C	198	THR	0	0.017	0.014	67.340	0.000	0.000	0.000	0.000	0.000	0.000
170	C	199	LEU	0	-0.040	-0.019	70.177	0.000	0.000	0.000	0.000	0.000	0.000
171	C	200	ASP	-1	-0.789	-0.878	72.962	0.011	0.011	0.000	0.000	0.000	0.000
172	C	201	PRO	0	0.014	-0.006	76.795	0.000	0.000	0.000	0.000	0.000	0.000
173	C	202	LEU	0	0.019	0.013	78.939	0.000	0.000	0.000	0.000	0.000	0.000
174	C	203	THR	0	-0.009	-0.015	75.349	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	204	ARG	1	0.785	0.872	73.755	-0.010	-0.010	0.000	0.000	0.000	0.000
176	C	205	SER	0	-0.028	-0.017	76.475	0.000	0.000	0.000	0.000	0.000	0.000
177	C	206	ASN	0	-0.050	-0.029	76.689	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	207	LEU	0	-0.026	-0.004	72.056	0.000	0.000	0.000	0.000	0.000	0.000
179	C	208	THR	0	0.032	0.016	74.078	0.000	0.000	0.000	0.000	0.000	0.000
180	C	209	HIS	0	0.058	0.015	72.846	0.000	0.000	0.000	0.000	0.000	0.000
181	C	210	LEU	0	-0.042	-0.004	68.682	0.000	0.000	0.000	0.000	0.000	0.000
182	C	211	VAL	0	0.040	0.016	69.750	0.000	0.000	0.000	0.000	0.000	0.000
183	C	212	ASP	-1	-0.853	-0.932	70.927	0.004	0.004	0.000	0.000	0.000	0.000
184	C	213	LYS	1	0.867	0.927	67.846	-0.006	-0.006	0.000	0.000	0.000	0.000
185	C	214	ALA	0	0.014	0.013	65.934	0.000	0.000	0.000	0.000	0.000	0.000
186	C	215	ALA	0	0.023	0.010	66.040	0.000	0.000	0.000	0.000	0.000	0.000
187	C	216	ALA	0	0.023	0.004	67.375	0.000	0.000	0.000	0.000	0.000	0.000
188	C	217	LYS	1	0.840	0.888	61.091	-0.004	-0.004	0.000	0.000	0.000	0.000
189	C	218	ALA	0	0.014	0.015	62.490	0.000	0.000	0.000	0.000	0.000	0.000
190	C	219	VAL	0	0.012	0.001	63.460	0.000	0.000	0.000	0.000	0.000	0.000
191	C	220	GLU	-1	-0.846	-0.897	61.226	0.002	0.002	0.000	0.000	0.000	0.000
192	C	221	ALA	0	-0.026	-0.011	58.958	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	222	LEU	0	0.003	-0.004	58.995	0.000	0.000	0.000	0.000	0.000	0.000
194	C	223	ASP	-1	-0.779	-0.887	61.118	-0.003	-0.003	0.000	0.000	0.000	0.000
195	C	224	MET	0	-0.021	0.000	55.823	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	225	CYS	0	-0.021	-0.012	56.333	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	226	HIS	0	-0.017	-0.004	57.114	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	227	GLN	0	-0.060	-0.033	58.422	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	228	LYS	1	0.877	0.947	52.197	0.005	0.005	0.000	0.000	0.000	0.000
200	C	229	LEU	0	-0.034	-0.008	53.595	-0.002	-0.002	0.000	0.000	0.000	0.000
201	C	240	GLU	-1	-0.943	-0.975	59.796	-0.007	-0.007	0.000	0.000	0.000	0.000
202	C	241	ALA	0	0.049	0.011	54.708	0.001	0.001	0.000	0.000	0.000	0.000
203	C	242	ARG	1	0.821	0.869	52.018	0.008	0.008	0.000	0.000	0.000	0.000
204	C	243	HIS	0	-0.001	-0.009	57.485	0.000	0.000	0.000	0.000	0.000	0.000
205	C	244	LEU	0	0.051	0.037	55.819	0.001	0.001	0.000	0.000	0.000	0.000
206	C	245	GLU	-1	-0.788	-0.898	52.185	-0.005	-0.005	0.000	0.000	0.000	0.000
207	C	246	MET	0	-0.019	-0.010	55.737	0.001	0.001	0.000	0.000	0.000	0.000
208	C	247	GLN	0	-0.027	-0.011	58.715	0.000	0.000	0.000	0.000	0.000	0.000
209	C	248	THR	0	-0.044	-0.029	55.298	0.001	0.001	0.000	0.000	0.000	0.000
210	C	249	LEU	0	0.023	0.010	52.494	0.001	0.001	0.000	0.000	0.000	0.000
211	C	250	ILE	0	-0.009	0.004	56.448	0.001	0.001	0.000	0.000	0.000	0.000
212	C	251	PRO	0	0.010	0.010	59.002	0.001	0.001	0.000	0.000	0.000	0.000
213	C	252	LEU	0	-0.028	-0.003	53.199	0.001	0.001	0.000	0.000	0.000	0.000
214	C	253	LEU	0	-0.009	-0.015	55.911	0.001	0.001	0.000	0.000	0.000	0.000
215	C	254	LEU	0	-0.009	0.007	58.327	0.000	0.000	0.000	0.000	0.000	0.000
216	C	255	ARG	1	0.767	0.840	58.576	-0.007	-0.007	0.000	0.000	0.000	0.000
217	C	256	ASN	0	0.004	0.000	54.884	0.002	0.002	0.000	0.000	0.000	0.000
218	C	257	VAL	0	-0.011	-0.007	57.536	0.001	0.001	0.000	0.000	0.000	0.000
219	C	258	PHE	0	-0.009	-0.027	60.629	0.000	0.000	0.000	0.000	0.000	0.000
220	C	259	ALA	0	0.013	0.019	57.683	0.000	0.000	0.000	0.000	0.000	0.000
221	C	260	GLN	0	-0.063	-0.028	54.879	0.001	0.001	0.000	0.000	0.000	0.000
222	C	261	ILE	0	-0.035	-0.001	59.745	0.000	0.000	0.000	0.000	0.000	0.000
223	C	262	PRO	0	-0.068	-0.023	63.259	0.001	0.001	0.000	0.000	0.000	0.000

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