FMO DATABASE

FMODB ID: 76GLK

Calculation Name: 2F1N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F1N

Chain ID: A

ChEMBL ID:

UniProt ID: Q46669

Base Structure: X-ray

Registration Date: 2023-09-21

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3272145.477189
FMO2-HF: Nuclear repulsion	3177038.827593
FMO2-HF: Total energy	-95106.649596
FMO2-MP2: Total energy	-95389.152978

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

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.
-18.231	-17.929	11.471	-6.13	-5.642	-0.054

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.018

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	1	ASP	-1	-0.751	-0.840	1.884	-18.795	-19.793	10.913	-5.466	-4.450	-0.055
4	A	2	LEU	0	0.039	0.005	4.726	1.387	1.539	-0.001	-0.022	-0.128	0.000
5	A	3	THR	0	-0.083	-0.045	7.828	0.555	0.555	0.000	0.000	0.000	0.000
6	A	4	ASP	-1	-0.913	-0.947	8.949	-1.838	-1.838	0.000	0.000	0.000	0.000
7	A	5	PHE	0	-0.083	-0.025	8.121	0.429	0.429	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.819	0.895	12.648	0.573	0.573	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.005	-0.007	14.155	0.035	0.035	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.005	-0.005	17.014	0.031	0.031	0.000	0.000	0.000	0.000
11	A	9	THR	0	0.006	0.015	20.115	0.003	0.003	0.000	0.000	0.000	0.000
12	A	10	TRP	0	-0.057	-0.044	22.413	0.001	0.001	0.000	0.000	0.000	0.000
13	A	11	ASN	0	0.002	0.004	26.217	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.002	0.010	29.006	0.003	0.003	0.000	0.000	0.000	0.000
15	A	13	GLN	0	0.035	0.023	31.375	0.002	0.002	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.015	-0.007	33.914	0.002	0.002	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.025	0.000	35.360	0.005	0.005	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.027	0.008	36.870	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.018	0.007	37.839	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.008	-0.002	39.532	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	THR	0	-0.028	-0.009	33.817	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.833	-0.885	35.500	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	21	SER	0	0.002	-0.008	35.805	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.823	0.910	33.287	0.101	0.101	0.000	0.000	0.000	0.000
25	A	23	TRP	0	0.057	0.022	26.899	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	24	ASN	0	0.040	0.013	31.546	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.003	-0.003	33.895	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.040	-0.017	31.663	0.001	0.001	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.042	0.021	26.448	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.900	0.948	27.276	0.154	0.154	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.044	-0.029	28.120	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.037	0.003	24.550	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.000	0.013	22.874	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	32	SER	0	-0.067	-0.055	24.325	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.027	0.018	26.490	0.009	0.009	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.908	-0.973	25.557	-0.315	-0.315	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.077	-0.049	23.557	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.005	0.046	22.601	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	37	VAL	0	-0.034	-0.009	19.021	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.791	-0.884	15.587	-0.712	-0.712	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.024	-0.019	13.773	0.049	0.049	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.031	-0.010	18.009	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.017	0.014	19.838	0.025	0.025	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.046	-0.028	21.576	0.004	0.004	0.000	0.000	0.000	0.000
45	A	43	GLN	0	0.015	-0.008	23.247	0.013	0.013	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.772	-0.869	27.731	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.008	-0.003	28.599	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.000	0.007	30.644	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.021	-0.020	33.971	0.009	0.009	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.009	0.007	30.567	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	49	PRO	0	0.003	-0.007	30.529	0.007	0.007	0.000	0.000	0.000	0.000
52	A	50	SER	0	-0.007	-0.020	33.525	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.008	-0.002	34.959	0.002	0.002	0.000	0.000	0.000	0.000
54	A	52	ALA	0	-0.048	-0.020	30.430	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.012	-0.008	31.324	0.011	0.011	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.807	-0.886	30.512	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	55	THR	0	-0.045	-0.048	26.368	0.006	0.006	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.007	0.011	29.562	0.005	0.005	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.703	0.841	19.377	0.139	0.139	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.025	0.011	26.997	0.000	0.000	0.000	0.000	0.000	0.000
61	A	59	ILE	0	-0.006	-0.015	23.362	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	60	PRO	0	-0.017	-0.009	23.295	0.004	0.004	0.000	0.000	0.000	0.000
63	A	61	SER	0	0.036	-0.003	24.499	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	62	PRO	0	0.004	0.017	25.920	0.003	0.003	0.000	0.000	0.000	0.000
65	A	63	GLY	0	-0.013	-0.015	28.997	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.014	0.010	26.967	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.009	0.009	29.086	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	66	VAL	0	0.014	0.021	24.267	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.838	0.902	27.389	0.084	0.084	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.698	-0.802	22.746	-0.169	-0.169	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.019	-0.010	26.069	0.013	0.013	0.000	0.000	0.000	0.000
72	A	70	ILE	0	0.010	0.015	26.172	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	71	TRP	0	-0.015	-0.020	27.454	0.010	0.010	0.000	0.000	0.000	0.000
74	A	72	ASN	0	-0.030	-0.025	28.453	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.025	-0.003	27.019	0.007	0.007	0.000	0.000	0.000	0.000
76	A	74	SER	0	0.018	-0.007	30.977	0.008	0.008	0.000	0.000	0.000	0.000
77	A	75	THR	0	-0.021	-0.005	31.945	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	ASN	0	0.028	0.014	32.672	0.007	0.007	0.000	0.000	0.000	0.000
79	A	77	SER	0	0.001	0.005	29.870	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	78	ARG	1	0.993	0.979	23.948	0.310	0.310	0.000	0.000	0.000	0.000
81	A	79	PRO	0	0.021	0.026	24.023	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	80	GLN	0	-0.003	-0.003	25.501	0.026	0.026	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.016	0.008	26.286	0.035	0.035	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.001	0.017	23.444	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	83	TYR	0	0.011	0.002	21.584	0.025	0.025	0.000	0.000	0.000	0.000
86	A	84	ILE	0	-0.027	-0.017	23.181	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	85	TYR	0	0.001	-0.017	20.407	0.006	0.006	0.000	0.000	0.000	0.000
88	A	86	PHE	0	0.016	-0.008	24.048	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	87	SER	0	0.024	-0.011	26.988	0.010	0.010	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.036	-0.025	28.654	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	89	VAL	0	0.012	0.014	29.814	0.007	0.007	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.801	-0.904	32.386	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	91	ALA	0	-0.039	-0.022	36.140	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.002	0.000	37.935	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.001	-0.008	39.753	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	GLY	0	-0.009	-0.010	35.991	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.923	0.943	35.659	0.049	0.049	0.000	0.000	0.000	0.000
98	A	96	VAL	0	-0.016	0.000	32.079	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	97	ASN	0	-0.023	-0.010	30.816	0.007	0.007	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.001	0.014	25.234	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.023	-0.016	25.236	0.007	0.007	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.021	0.027	18.317	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.022	-0.009	21.417	0.023	0.023	0.000	0.000	0.000	0.000
104	A	102	SER	0	0.030	-0.001	17.947	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	103	ASN	0	-0.066	-0.038	17.766	0.030	0.030	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.959	0.985	14.293	0.656	0.656	0.000	0.000	0.000	0.000
107	A	105	ARG	1	0.907	0.977	18.610	0.178	0.178	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.042	0.030	16.401	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	107	ASP	-1	-0.803	-0.882	12.997	-0.345	-0.345	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.845	-0.885	15.026	0.155	0.155	0.000	0.000	0.000	0.000
111	A	109	VAL	0	-0.004	-0.006	17.055	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	110	PHE	0	-0.010	-0.004	13.708	0.040	0.040	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.006	-0.010	19.481	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.003	0.018	18.589	0.018	0.018	0.000	0.000	0.000	0.000
115	A	113	SER	0	0.016	-0.002	23.191	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	114	PRO	0	-0.040	-0.024	26.234	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.007	0.023	24.841	0.006	0.006	0.000	0.000	0.000	0.000
118	A	116	ARG	1	0.840	0.902	28.264	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	117	GLN	0	0.040	0.019	31.841	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	118	GLY	0	-0.006	-0.005	35.001	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.004	0.007	30.812	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	120	ARG	1	0.836	0.909	27.915	0.049	0.049	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.003	0.009	26.309	0.007	0.007	0.000	0.000	0.000	0.000
124	A	122	LEU	0	0.003	0.005	20.200	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.019	0.006	21.736	0.011	0.011	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.036	-0.003	17.802	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	125	ILE	0	-0.050	-0.014	15.217	0.027	0.027	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.779	0.858	10.540	0.123	0.123	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.026	-0.024	11.289	0.060	0.060	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.020	0.012	9.129	-0.239	-0.239	0.000	0.000	0.000	0.000
131	A	129	ASN	0	-0.056	-0.038	2.413	1.407	2.002	0.476	-0.414	-0.657	0.001
132	A	130	ASP	-1	-0.796	-0.901	6.025	-2.654	-2.654	0.000	0.000	0.000	0.000
133	A	131	ALA	0	-0.025	-0.025	7.966	0.227	0.227	0.000	0.000	0.000	0.000
134	A	132	PHE	0	0.006	0.003	10.375	0.012	0.012	0.000	0.000	0.000	0.000
135	A	133	PHE	0	0.037	0.002	14.249	0.058	0.058	0.000	0.000	0.000	0.000
136	A	134	THR	0	-0.017	0.007	17.717	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.019	0.007	21.207	0.029	0.029	0.000	0.000	0.000	0.000
138	A	136	HIS	0	-0.036	-0.048	23.324	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.025	0.041	26.564	0.013	0.013	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.026	-0.024	28.203	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	139	ALA	0	0.019	0.013	32.003	0.000	0.000	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.049	-0.008	33.670	0.004	0.004	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.981	0.977	33.855	0.021	0.021	0.000	0.000	0.000	0.000
144	A	142	ASN	0	0.041	0.016	32.334	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	ASN	0	0.003	0.011	28.959	0.016	0.016	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.759	-0.901	28.358	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.010	0.016	25.267	0.008	0.008	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.034	0.006	23.452	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.036	0.015	22.665	0.011	0.011	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.024	-0.009	22.958	0.013	0.013	0.000	0.000	0.000	0.000
151	A	149	VAL	0	0.029	0.009	17.439	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.831	-0.894	18.494	0.167	0.167	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.846	-0.924	20.106	0.099	0.099	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.011	0.008	15.077	0.030	0.030	0.000	0.000	0.000	0.000
155	A	153	TYR	0	0.002	0.013	14.165	0.023	0.023	0.000	0.000	0.000	0.000
156	A	154	ASN	0	0.012	-0.005	15.838	0.114	0.114	0.000	0.000	0.000	0.000
157	A	155	PHE	0	-0.008	0.013	16.020	0.037	0.037	0.000	0.000	0.000	0.000
158	A	156	PHE	0	0.015	0.015	12.370	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.857	0.922	14.495	-0.334	-0.334	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.854	-0.915	15.708	0.410	0.410	0.000	0.000	0.000	0.000
161	A	159	SER	0	-0.049	-0.026	15.083	-0.058	-0.058	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.907	0.937	16.715	-0.209	-0.209	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.799	-0.871	13.484	0.699	0.699	0.000	0.000	0.000	0.000
164	A	162	PRO	0	0.044	0.010	12.591	0.013	0.013	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.005	0.004	8.438	0.289	0.289	0.000	0.000	0.000	0.000
166	A	164	HIS	1	0.783	0.830	9.197	-0.294	-0.294	0.000	0.000	0.000	0.000
167	A	165	GLN	0	-0.047	-0.022	11.398	0.045	0.045	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.037	-0.016	6.923	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.017	0.026	6.016	0.719	0.719	0.000	0.000	0.000	0.000
170	A	168	ASN	0	-0.034	0.004	2.887	1.076	1.629	0.083	-0.228	-0.407	0.000
171	A	169	TRP	0	0.004	-0.015	6.731	-0.241	-0.241	0.000	0.000	0.000	0.000
172	A	170	MET	0	-0.020	-0.010	10.364	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.018	0.009	13.114	0.006	0.006	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.007	-0.009	16.000	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.046	-0.002	19.111	0.020	0.020	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.789	-0.883	22.830	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	175	PHE	0	0.060	0.013	19.873	0.021	0.021	0.000	0.000	0.000	0.000
178	A	176	ASN	0	-0.072	-0.041	25.909	0.019	0.019	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.775	0.881	26.512	0.013	0.013	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.697	-0.842	26.936	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	179	PRO	0	0.017	0.012	22.437	0.015	0.015	0.000	0.000	0.000	0.000
182	A	180	ALA	0	0.004	0.005	23.616	0.013	0.013	0.000	0.000	0.000	0.000
183	A	181	ASP	-1	-0.812	-0.899	25.650	0.006	0.006	0.000	0.000	0.000	0.000
184	A	182	LEU	0	-0.006	0.005	21.454	0.015	0.015	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.772	-0.871	20.233	0.078	0.078	0.000	0.000	0.000	0.000
186	A	184	MET	0	-0.107	-0.053	22.691	0.019	0.019	0.000	0.000	0.000	0.000
187	A	185	ASN	0	-0.064	-0.042	25.520	0.012	0.012	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.011	0.023	19.500	0.006	0.006	0.000	0.000	0.000	0.000
189	A	187	THR	0	-0.050	-0.054	21.922	0.016	0.016	0.000	0.000	0.000	0.000
190	A	188	VAL	0	-0.001	-0.019	20.801	0.007	0.007	0.000	0.000	0.000	0.000
191	A	189	PRO	0	0.017	-0.004	18.240	0.011	0.011	0.000	0.000	0.000	0.000
192	A	190	VAL	0	0.075	0.047	16.523	0.041	0.041	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.809	0.907	16.085	-0.083	-0.083	0.000	0.000	0.000	0.000
194	A	192	ARG	1	0.832	0.910	15.417	-0.209	-0.209	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.008	0.010	12.075	0.082	0.082	0.000	0.000	0.000	0.000
196	A	194	SER	0	-0.033	-0.031	11.757	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	195	GLU	-1	-0.815	-0.880	10.609	-0.408	-0.408	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.009	-0.011	14.565	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.016	-0.002	12.897	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.037	0.001	17.612	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.025	0.006	21.320	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.002	-0.005	23.933	0.020	0.020	0.000	0.000	0.000	0.000
203	A	201	ALA	0	-0.014	-0.015	26.331	0.013	0.013	0.000	0.000	0.000	0.000
204	A	202	ALA	0	0.013	0.037	28.366	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	203	THR	0	-0.033	-0.052	26.323	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	204	GLN	0	0.034	0.008	29.493	0.004	0.004	0.000	0.000	0.000	0.000
207	A	205	THR	0	-0.026	-0.036	32.995	0.003	0.003	0.000	0.000	0.000	0.000
208	A	206	SER	0	-0.058	-0.015	36.197	0.006	0.006	0.000	0.000	0.000	0.000
209	A	207	GLN	0	-0.046	-0.039	34.766	0.002	0.002	0.000	0.000	0.000	0.000
210	A	208	ARG	1	0.829	0.921	31.896	0.060	0.060	0.000	0.000	0.000	0.000
211	A	209	THR	0	-0.016	-0.023	26.040	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	210	LEU	0	-0.061	-0.032	27.202	0.007	0.007	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.815	-0.849	25.297	-0.138	-0.138	0.000	0.000	0.000	0.000
214	A	212	TYR	0	-0.042	-0.054	20.585	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	213	ALA	0	0.025	0.010	16.449	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	214	VAL	0	-0.017	-0.006	15.763	0.022	0.022	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.018	0.020	10.756	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.054	0.012	10.429	0.071	0.071	0.000	0.000	0.000	0.000
219	A	217	ASN	0	-0.032	-0.023	5.520	-0.104	-0.104	0.000	0.000	0.000	0.000
220	A	218	SER	0	-0.006	-0.025	8.985	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	VAL	0	-0.025	-0.005	9.613	-0.096	-0.096	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.045	-0.017	6.880	0.010	0.010	0.000	0.000	0.000	0.000
223	A	221	PHE	0	0.011	0.029	6.259	0.679	0.679	0.000	0.000	0.000	0.000
224	A	222	ARG	1	0.879	0.920	4.983	-3.093	-3.093	0.000	0.000	0.000	0.000
225	A	223	PRO	0	0.002	0.010	7.568	-0.192	-0.192	0.000	0.000	0.000	0.000
226	A	224	SER	0	0.013	-0.002	8.587	-0.239	-0.239	0.000	0.000	0.000	0.000
227	A	225	PRO	0	-0.078	-0.027	9.256	0.148	0.148	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.005	-0.007	10.500	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.053	-0.035	13.751	0.151	0.151	0.000	0.000	0.000	0.000
230	A	228	ALA	0	0.053	0.022	17.503	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.011	-0.007	20.033	0.032	0.032	0.000	0.000	0.000	0.000
232	A	230	ILE	0	-0.004	0.008	23.659	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.034	0.009	24.222	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	232	TYR	0	-0.033	-0.037	26.896	0.018	0.018	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.041	0.022	29.481	0.015	0.015	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.022	-0.002	31.145	0.011	0.011	0.000	0.000	0.000	0.000
237	A	235	ARG	1	0.912	0.971	32.416	0.191	0.191	0.000	0.000	0.000	0.000
238	A	236	ARG	1	0.951	0.969	35.454	0.100	0.100	0.000	0.000	0.000	0.000
239	A	237	THR	0	-0.013	-0.015	33.747	0.002	0.002	0.000	0.000	0.000	0.000
240	A	238	GLN	0	0.036	0.022	36.612	0.007	0.007	0.000	0.000	0.000	0.000
241	A	239	ILE	0	0.001	0.006	33.114	0.004	0.004	0.000	0.000	0.000	0.000
242	A	240	SER	0	0.018	0.014	36.910	0.003	0.003	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.045	-0.032	32.578	0.006	0.006	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.795	-0.871	35.359	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	243	HIS	1	0.792	0.886	29.714	0.114	0.114	0.000	0.000	0.000	0.000
246	A	244	PHE	0	0.002	0.001	29.506	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	245	PRO	0	-0.007	0.000	26.580	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.029	-0.011	22.241	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLY	0	0.020	0.010	20.810	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	248	VAL	0	-0.009	-0.021	15.333	0.031	0.031	0.000	0.000	0.000	0.000
251	A	249	SER	0	0.043	0.029	15.022	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.950	0.994	12.398	0.936	0.936	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)