FMO DATABASE

FMODB ID: 4JY3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2391217.888782
FMO2-HF: Nuclear repulsion	2305278.113845
FMO2-HF: Total energy	-85939.774937
FMO2-MP2: Total energy	-86187.103365

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.
-1.934	0.893	0.016	-1.417	-1.426	0.004

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 : 0.049 / q_NPA : 0.012

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	0.041	0.019	3.339	-2.459	0.368	0.016	-1.417	-1.426	0.004
4	C	26	ASN	0	0.069	0.017	6.022	1.563	1.563	0.000	0.000	0.000	0.000
5	C	27	LEU	0	0.017	0.016	8.011	0.185	0.185	0.000	0.000	0.000	0.000
6	C	28	ALA	0	-0.002	-0.008	7.111	-0.057	-0.057	0.000	0.000	0.000	0.000
7	C	29	ALA	0	-0.029	-0.013	5.378	0.003	0.003	0.000	0.000	0.000	0.000
8	C	30	ASN	0	-0.049	-0.033	7.140	-0.613	-0.613	0.000	0.000	0.000	0.000
9	C	31	LEU	0	-0.047	0.004	10.557	-0.417	-0.417	0.000	0.000	0.000	0.000
10	C	32	SER	0	0.000	0.004	12.566	0.028	0.028	0.000	0.000	0.000	0.000
11	C	33	ALA	0	0.002	-0.020	15.241	-0.083	-0.083	0.000	0.000	0.000	0.000
12	C	34	VAL	0	-0.004	0.008	16.301	0.018	0.018	0.000	0.000	0.000	0.000
13	C	35	ARG	1	0.942	0.975	18.944	-0.382	-0.382	0.000	0.000	0.000	0.000
14	C	36	GLU	-1	-0.895	-0.941	22.721	0.176	0.176	0.000	0.000	0.000	0.000
15	C	37	SER	0	-0.066	-0.042	25.889	-0.002	-0.002	0.000	0.000	0.000	0.000
16	C	38	ALA	0	0.065	0.033	28.675	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	39	THR	0	-0.035	-0.005	30.783	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	40	ALA	0	-0.052	-0.039	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	41	THR	0	0.012	0.009	30.221	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	42	LEU	0	0.027	0.014	29.350	0.006	0.006	0.000	0.000	0.000	0.000
21	C	43	SER	0	-0.004	-0.010	32.664	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	44	GLY	0	-0.004	0.012	36.111	0.000	0.000	0.000	0.000	0.000	0.000
23	C	52	GLU	-1	-0.943	-0.991	47.440	0.049	0.049	0.000	0.000	0.000	0.000
24	C	53	ASP	-1	-0.856	-0.920	49.527	0.050	0.050	0.000	0.000	0.000	0.000
25	C	54	PHE	0	0.037	0.003	47.436	0.003	0.003	0.000	0.000	0.000	0.000
26	C	55	PRO	0	-0.002	-0.008	50.943	0.001	0.001	0.000	0.000	0.000	0.000
27	C	56	ALA	0	-0.004	0.010	50.858	0.001	0.001	0.000	0.000	0.000	0.000
28	C	57	LEU	0	0.026	0.015	44.602	0.003	0.003	0.000	0.000	0.000	0.000
29	C	58	ILE	0	-0.035	-0.012	47.717	0.002	0.002	0.000	0.000	0.000	0.000
30	C	59	LYS	1	0.928	0.949	49.968	-0.052	-0.052	0.000	0.000	0.000	0.000
31	C	60	GLN	0	-0.053	-0.031	42.984	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	61	ALA	0	0.041	0.021	45.569	0.003	0.003	0.000	0.000	0.000	0.000
33	C	62	SER	0	-0.034	-0.018	46.563	0.000	0.000	0.000	0.000	0.000	0.000
34	C	63	LEU	0	-0.026	-0.016	48.564	0.001	0.001	0.000	0.000	0.000	0.000
35	C	64	ASP	-1	-0.787	-0.881	43.181	0.093	0.093	0.000	0.000	0.000	0.000
36	C	65	ALA	0	-0.065	-0.025	44.167	0.004	0.004	0.000	0.000	0.000	0.000
37	C	66	LEU	0	0.013	0.012	45.639	0.001	0.001	0.000	0.000	0.000	0.000
38	C	67	PHE	0	0.033	-0.013	45.204	0.002	0.002	0.000	0.000	0.000	0.000
39	C	68	LYS	1	0.930	0.974	40.655	-0.088	-0.088	0.000	0.000	0.000	0.000
40	C	69	CYS	0	-0.092	-0.035	41.835	0.004	0.004	0.000	0.000	0.000	0.000
41	C	70	GLY	0	0.021	0.022	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	71	LYS	1	0.891	0.933	42.001	-0.104	-0.104	0.000	0.000	0.000	0.000
43	C	72	ASP	-1	-0.797	-0.902	40.565	0.135	0.135	0.000	0.000	0.000	0.000
44	C	73	ALA	0	0.015	0.001	41.092	-0.006	-0.006	0.000	0.000	0.000	0.000
45	C	74	GLU	-1	-0.945	-0.971	38.521	0.128	0.128	0.000	0.000	0.000	0.000
46	C	75	ALA	0	0.048	0.026	42.605	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	76	LEU	0	-0.064	-0.023	45.041	-0.006	-0.006	0.000	0.000	0.000	0.000
48	C	77	LYS	1	0.881	0.941	41.422	-0.106	-0.106	0.000	0.000	0.000	0.000
49	C	78	GLU	-1	-0.916	-0.953	46.322	0.091	0.091	0.000	0.000	0.000	0.000
50	C	79	VAL	0	-0.008	0.000	48.304	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	80	PHE	0	-0.035	-0.030	50.685	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	81	THR	0	-0.059	-0.042	49.620	-0.005	-0.005	0.000	0.000	0.000	0.000
53	C	82	ASN	0	-0.005	0.006	50.515	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	83	SER	0	-0.073	-0.013	53.977	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	84	ASN	0	-0.004	-0.017	56.758	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	85	ASN	0	-0.021	-0.011	59.659	-0.004	-0.004	0.000	0.000	0.000	0.000
57	C	86	VAL	0	0.029	0.007	60.357	0.001	0.001	0.000	0.000	0.000	0.000
58	C	87	ALA	0	0.033	0.010	61.497	0.001	0.001	0.000	0.000	0.000	0.000
59	C	88	GLY	0	0.077	0.032	60.031	0.000	0.000	0.000	0.000	0.000	0.000
60	C	89	LYS	1	0.912	0.958	55.407	-0.059	-0.059	0.000	0.000	0.000	0.000
61	C	90	LYS	1	0.947	0.975	57.226	-0.042	-0.042	0.000	0.000	0.000	0.000
62	C	91	ALA	0	0.019	0.006	59.118	0.000	0.000	0.000	0.000	0.000	0.000
63	C	92	ILE	0	0.021	0.020	52.999	0.001	0.001	0.000	0.000	0.000	0.000
64	C	93	MET	0	-0.049	-0.023	53.051	0.001	0.001	0.000	0.000	0.000	0.000
65	C	94	GLU	-1	-0.854	-0.912	55.324	0.048	0.048	0.000	0.000	0.000	0.000
66	C	95	PHE	0	0.031	0.019	52.224	0.000	0.000	0.000	0.000	0.000	0.000
67	C	96	ALA	0	-0.004	-0.003	50.948	0.001	0.001	0.000	0.000	0.000	0.000
68	C	97	GLY	0	-0.012	-0.001	51.811	0.001	0.001	0.000	0.000	0.000	0.000
69	C	98	LEU	0	0.018	-0.001	53.947	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	99	PHE	0	-0.009	-0.010	46.614	0.000	0.000	0.000	0.000	0.000	0.000
71	C	100	ARG	1	0.962	0.978	49.315	-0.055	-0.055	0.000	0.000	0.000	0.000
72	C	101	SER	0	-0.017	-0.013	50.489	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	102	ALA	0	0.069	0.031	52.063	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	103	LEU	0	-0.029	-0.005	44.496	0.002	0.002	0.000	0.000	0.000	0.000
75	C	104	ASN	0	-0.061	-0.016	48.333	0.002	0.002	0.000	0.000	0.000	0.000
76	C	105	ALA	0	-0.002	0.008	50.056	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	106	THR	0	-0.027	-0.030	49.567	0.000	0.000	0.000	0.000	0.000	0.000
78	C	107	SER	0	-0.084	-0.072	45.166	0.004	0.004	0.000	0.000	0.000	0.000
79	C	108	ASP	-1	-0.907	-0.936	45.214	0.059	0.059	0.000	0.000	0.000	0.000
80	C	109	SER	0	0.005	0.031	47.288	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	110	PRO	0	0.014	0.001	44.693	0.002	0.002	0.000	0.000	0.000	0.000
82	C	111	GLU	-1	-0.857	-0.928	46.417	0.064	0.064	0.000	0.000	0.000	0.000
83	C	112	ALA	0	0.063	0.033	49.561	0.001	0.001	0.000	0.000	0.000	0.000
84	C	113	LYS	1	0.975	1.000	41.332	-0.088	-0.088	0.000	0.000	0.000	0.000
85	C	114	THR	0	-0.049	-0.045	45.987	0.005	0.005	0.000	0.000	0.000	0.000
86	C	115	LEU	0	-0.016	-0.015	47.133	0.002	0.002	0.000	0.000	0.000	0.000
87	C	116	LEU	0	0.005	0.021	47.882	0.001	0.001	0.000	0.000	0.000	0.000
88	C	117	MET	0	-0.079	-0.038	43.866	0.003	0.003	0.000	0.000	0.000	0.000
89	C	118	LYS	1	0.877	0.946	46.848	-0.069	-0.069	0.000	0.000	0.000	0.000
90	C	119	VAL	0	0.003	0.004	48.935	0.000	0.000	0.000	0.000	0.000	0.000
91	C	120	GLY	0	0.053	0.020	48.539	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	121	ALA	0	-0.009	0.006	46.308	0.001	0.001	0.000	0.000	0.000	0.000
93	C	122	GLU	-1	-0.889	-0.936	47.942	0.072	0.072	0.000	0.000	0.000	0.000
94	C	123	TYR	0	0.059	0.028	51.404	0.000	0.000	0.000	0.000	0.000	0.000
95	C	124	THR	0	-0.034	-0.047	47.593	0.001	0.001	0.000	0.000	0.000	0.000
96	C	125	ALA	0	-0.008	-0.002	49.027	0.001	0.001	0.000	0.000	0.000	0.000
97	C	126	GLN	0	0.007	0.000	50.162	0.002	0.002	0.000	0.000	0.000	0.000
98	C	127	ILE	0	0.001	0.004	51.141	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	128	ILE	0	-0.043	-0.013	47.692	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	129	LYS	1	0.888	0.952	51.159	-0.069	-0.069	0.000	0.000	0.000	0.000
101	C	130	ASP	-1	-0.822	-0.871	53.744	0.060	0.060	0.000	0.000	0.000	0.000
102	C	131	GLY	0	0.013	0.003	54.258	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	132	LEU	0	-0.067	-0.024	54.277	0.000	0.000	0.000	0.000	0.000	0.000
104	C	133	LYS	1	0.979	0.995	56.294	-0.068	-0.068	0.000	0.000	0.000	0.000
105	C	134	GLU	-1	-0.903	-0.943	60.235	0.046	0.046	0.000	0.000	0.000	0.000
106	C	135	LYS	1	0.949	0.976	63.879	-0.052	-0.052	0.000	0.000	0.000	0.000
107	C	136	SER	0	-0.063	-0.064	59.327	0.002	0.002	0.000	0.000	0.000	0.000
108	C	137	ALA	0	0.000	0.000	59.656	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	138	PHE	0	-0.041	-0.022	55.393	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	139	GLY	0	0.029	0.000	60.615	0.000	0.000	0.000	0.000	0.000	0.000
111	C	140	PRO	0	-0.023	-0.013	63.434	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	141	TRP	0	0.032	0.017	63.958	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	142	LEU	0	-0.002	0.015	62.053	0.000	0.000	0.000	0.000	0.000	0.000
114	C	143	PRO	0	0.045	0.036	65.841	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	144	GLU	-1	-0.738	-0.865	68.513	0.039	0.039	0.000	0.000	0.000	0.000
116	C	145	THR	0	-0.026	-0.014	70.865	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	146	LYS	1	1.047	0.998	72.014	-0.029	-0.029	0.000	0.000	0.000	0.000
118	C	147	LYS	1	0.940	0.980	72.917	-0.029	-0.029	0.000	0.000	0.000	0.000
119	C	148	ALA	0	0.000	0.002	71.753	0.000	0.000	0.000	0.000	0.000	0.000
120	C	149	GLU	-1	-0.890	-0.953	67.906	0.037	0.037	0.000	0.000	0.000	0.000
121	C	150	ALA	0	0.038	0.025	69.282	0.000	0.000	0.000	0.000	0.000	0.000
122	C	151	LYS	1	0.876	0.930	71.559	-0.030	-0.030	0.000	0.000	0.000	0.000
123	C	152	LEU	0	0.030	0.026	64.792	0.000	0.000	0.000	0.000	0.000	0.000
124	C	153	GLU	-1	-0.875	-0.935	65.964	0.036	0.036	0.000	0.000	0.000	0.000
125	C	154	ASN	0	-0.066	-0.046	67.799	0.000	0.000	0.000	0.000	0.000	0.000
126	C	155	LEU	0	-0.012	0.008	67.406	0.000	0.000	0.000	0.000	0.000	0.000
127	C	156	GLU	-1	-0.820	-0.917	63.492	0.044	0.044	0.000	0.000	0.000	0.000
128	C	157	LYS	1	0.821	0.902	65.948	-0.031	-0.031	0.000	0.000	0.000	0.000
129	C	158	GLN	0	0.002	-0.004	67.700	0.000	0.000	0.000	0.000	0.000	0.000
130	C	159	LEU	0	-0.001	0.007	65.267	0.000	0.000	0.000	0.000	0.000	0.000
131	C	160	LEU	0	-0.001	0.010	62.480	0.000	0.000	0.000	0.000	0.000	0.000
132	C	161	ASP	-1	-0.871	-0.927	65.562	0.032	0.032	0.000	0.000	0.000	0.000
133	C	162	ILE	0	-0.028	-0.016	68.738	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	163	ILE	0	-0.013	-0.011	62.773	0.000	0.000	0.000	0.000	0.000	0.000
135	C	164	LYS	1	0.908	0.961	64.944	-0.034	-0.034	0.000	0.000	0.000	0.000
136	C	165	ASN	0	-0.010	-0.007	66.167	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	166	ASN	0	-0.001	0.025	66.327	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	167	THR	0	-0.014	-0.027	67.150	0.000	0.000	0.000	0.000	0.000	0.000
139	C	168	GLY	0	-0.014	-0.007	64.565	0.000	0.000	0.000	0.000	0.000	0.000
140	C	169	GLY	0	-0.005	0.001	62.911	0.001	0.001	0.000	0.000	0.000	0.000
141	C	170	GLU	-1	-0.966	-0.969	63.590	0.043	0.043	0.000	0.000	0.000	0.000
142	C	171	LEU	0	-0.037	-0.015	64.423	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	172	SER	0	0.019	0.020	67.031	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	173	LYS	1	0.991	0.961	70.625	-0.032	-0.032	0.000	0.000	0.000	0.000
145	C	174	LEU	0	0.011	0.015	73.286	0.000	0.000	0.000	0.000	0.000	0.000
146	C	175	SER	0	0.040	0.001	69.287	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	176	THR	0	0.005	0.016	69.546	0.001	0.001	0.000	0.000	0.000	0.000
148	C	177	ASN	0	-0.033	-0.033	70.670	0.001	0.001	0.000	0.000	0.000	0.000
149	C	178	LEU	0	-0.035	-0.011	72.504	0.000	0.000	0.000	0.000	0.000	0.000
150	C	179	VAL	0	0.067	0.032	67.106	0.000	0.000	0.000	0.000	0.000	0.000
151	C	180	MET	0	-0.038	-0.014	70.259	0.001	0.001	0.000	0.000	0.000	0.000
152	C	181	GLN	0	-0.028	-0.017	72.105	0.000	0.000	0.000	0.000	0.000	0.000
153	C	182	GLU	-1	-0.890	-0.943	70.706	0.033	0.033	0.000	0.000	0.000	0.000
154	C	183	VAL	0	-0.022	-0.012	67.416	0.000	0.000	0.000	0.000	0.000	0.000
155	C	184	MET	0	-0.018	-0.007	70.352	0.000	0.000	0.000	0.000	0.000	0.000
156	C	185	PRO	0	0.006	0.001	72.967	0.000	0.000	0.000	0.000	0.000	0.000
157	C	186	TYR	0	-0.026	-0.013	67.284	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	187	ILE	0	0.019	0.005	67.861	0.000	0.000	0.000	0.000	0.000	0.000
159	C	188	ALA	0	0.035	0.000	71.030	0.000	0.000	0.000	0.000	0.000	0.000
160	C	189	SER	0	-0.023	-0.008	73.645	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	190	CYS	0	-0.063	-0.008	69.819	0.000	0.000	0.000	0.000	0.000	0.000
162	C	191	ILE	0	-0.032	-0.009	72.156	0.000	0.000	0.000	0.000	0.000	0.000
163	C	192	GLU	-1	-0.984	-0.981	73.849	0.030	0.030	0.000	0.000	0.000	0.000
164	C	193	HIS	0	-0.044	-0.025	74.989	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	194	ASN	0	-0.073	-0.024	69.436	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	195	PHE	0	-0.023	-0.032	72.258	0.000	0.000	0.000	0.000	0.000	0.000
167	C	196	GLY	0	-0.027	-0.008	67.970	0.001	0.001	0.000	0.000	0.000	0.000
168	C	197	CYS	0	-0.081	-0.029	67.526	0.002	0.002	0.000	0.000	0.000	0.000
169	C	198	THR	0	0.042	0.014	67.768	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	199	LEU	0	-0.048	-0.021	70.658	0.000	0.000	0.000	0.000	0.000	0.000
171	C	200	ASP	-1	-0.841	-0.915	72.991	0.036	0.036	0.000	0.000	0.000	0.000
172	C	201	PRO	0	0.034	-0.006	76.726	0.000	0.000	0.000	0.000	0.000	0.000
173	C	202	LEU	0	0.044	0.019	78.865	0.000	0.000	0.000	0.000	0.000	0.000
174	C	203	THR	0	0.012	0.021	75.309	0.000	0.000	0.000	0.000	0.000	0.000
175	C	204	ARG	1	0.779	0.873	73.351	-0.037	-0.037	0.000	0.000	0.000	0.000
176	C	205	SER	0	-0.060	-0.042	76.605	0.000	0.000	0.000	0.000	0.000	0.000
177	C	206	ASN	0	-0.012	-0.001	77.060	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	207	LEU	0	-0.038	-0.017	72.305	0.001	0.001	0.000	0.000	0.000	0.000
179	C	208	THR	0	0.083	0.034	74.354	0.000	0.000	0.000	0.000	0.000	0.000
180	C	209	HIS	0	0.022	-0.001	73.176	0.001	0.001	0.000	0.000	0.000	0.000
181	C	210	LEU	0	-0.056	-0.012	68.957	0.001	0.001	0.000	0.000	0.000	0.000
182	C	211	VAL	0	0.039	0.012	69.969	0.001	0.001	0.000	0.000	0.000	0.000
183	C	212	ASP	-1	-0.863	-0.922	71.135	0.037	0.037	0.000	0.000	0.000	0.000
184	C	213	LYS	1	0.910	0.941	67.969	-0.044	-0.044	0.000	0.000	0.000	0.000
185	C	214	ALA	0	-0.001	0.009	66.207	0.001	0.001	0.000	0.000	0.000	0.000
186	C	215	ALA	0	0.023	0.008	66.277	0.001	0.001	0.000	0.000	0.000	0.000
187	C	216	ALA	0	0.037	0.008	67.670	0.000	0.000	0.000	0.000	0.000	0.000
188	C	217	LYS	1	0.960	0.981	59.602	-0.056	-0.056	0.000	0.000	0.000	0.000
189	C	218	ALA	0	0.004	0.008	62.762	0.001	0.001	0.000	0.000	0.000	0.000
190	C	219	VAL	0	0.014	0.011	63.535	0.000	0.000	0.000	0.000	0.000	0.000
191	C	220	GLU	-1	-0.938	-0.975	61.730	0.051	0.051	0.000	0.000	0.000	0.000
192	C	221	ALA	0	-0.056	-0.024	59.016	0.001	0.001	0.000	0.000	0.000	0.000
193	C	222	LEU	0	-0.018	-0.021	59.281	0.001	0.001	0.000	0.000	0.000	0.000
194	C	223	ASP	-1	-0.787	-0.887	61.132	0.045	0.045	0.000	0.000	0.000	0.000
195	C	224	MET	0	-0.019	-0.010	55.929	0.001	0.001	0.000	0.000	0.000	0.000
196	C	225	CYS	0	-0.054	-0.032	56.246	0.001	0.001	0.000	0.000	0.000	0.000
197	C	226	HIS	0	-0.010	-0.014	57.054	0.000	0.000	0.000	0.000	0.000	0.000
198	C	227	GLN	0	-0.051	-0.017	58.308	0.001	0.001	0.000	0.000	0.000	0.000
199	C	228	LYS	1	0.869	0.942	51.441	-0.065	-0.065	0.000	0.000	0.000	0.000
200	C	229	LEU	0	0.004	0.015	53.540	0.000	0.000	0.000	0.000	0.000	0.000
201	C	240	GLU	-1	-0.939	-0.973	59.309	0.032	0.032	0.000	0.000	0.000	0.000
202	C	241	ALA	0	0.046	0.008	54.447	0.001	0.001	0.000	0.000	0.000	0.000
203	C	242	ARG	1	0.840	0.902	52.019	-0.051	-0.051	0.000	0.000	0.000	0.000
204	C	243	HIS	0	-0.009	-0.018	57.279	0.000	0.000	0.000	0.000	0.000	0.000
205	C	244	LEU	0	0.029	0.028	55.651	0.000	0.000	0.000	0.000	0.000	0.000
206	C	245	GLU	-1	-0.783	-0.900	52.224	0.054	0.054	0.000	0.000	0.000	0.000
207	C	246	MET	0	-0.013	-0.012	55.731	0.001	0.001	0.000	0.000	0.000	0.000
208	C	247	GLN	0	-0.001	0.003	58.626	0.001	0.001	0.000	0.000	0.000	0.000
209	C	248	THR	0	-0.058	-0.016	55.116	0.001	0.001	0.000	0.000	0.000	0.000
210	C	249	LEU	0	0.028	0.002	52.625	0.002	0.002	0.000	0.000	0.000	0.000
211	C	250	ILE	0	-0.014	0.004	56.547	0.001	0.001	0.000	0.000	0.000	0.000
212	C	251	PRO	0	0.030	0.016	58.905	0.001	0.001	0.000	0.000	0.000	0.000
213	C	252	LEU	0	-0.015	-0.005	53.080	0.001	0.001	0.000	0.000	0.000	0.000
214	C	253	LEU	0	-0.004	-0.010	55.703	0.002	0.002	0.000	0.000	0.000	0.000
215	C	254	LEU	0	0.008	0.011	58.248	0.000	0.000	0.000	0.000	0.000	0.000
216	C	255	ARG	1	0.768	0.858	58.707	-0.047	-0.047	0.000	0.000	0.000	0.000
217	C	256	ASN	0	-0.004	-0.008	55.142	0.002	0.002	0.000	0.000	0.000	0.000
218	C	257	VAL	0	-0.001	-0.002	57.860	0.001	0.001	0.000	0.000	0.000	0.000
219	C	258	PHE	0	-0.020	-0.025	60.933	0.000	0.000	0.000	0.000	0.000	0.000
220	C	259	ALA	0	0.007	0.020	58.056	0.000	0.000	0.000	0.000	0.000	0.000
221	C	260	GLN	0	-0.057	-0.032	55.876	0.002	0.002	0.000	0.000	0.000	0.000
222	C	261	ILE	0	-0.024	0.004	60.196	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	262	PRO	0	-0.065	-0.022	63.623	0.000	0.000	0.000	0.000	0.000	0.000

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