FMO DATABASE

FMODB ID: ZVY9N

Calculation Name: 1NBQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NBQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y624

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	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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2013720.673431
FMO2-HF: Nuclear repulsion	1932527.733876
FMO2-HF: Total energy	-81192.939554
FMO2-MP2: Total energy	-81425.454059

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
-4.24	-0.605	1.099	-1.862	-2.873	-0.015

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.015

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	27	GLY	0	0.007	0.010	3.888	-0.609	0.452	-0.005	-0.454	-0.603	0.002
4	A	28	SER	0	-0.037	-0.042	6.314	0.353	0.353	0.000	0.000	0.000	0.000
5	A	29	VAL	0	0.002	0.009	9.347	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	30	THR	0	-0.068	-0.027	11.948	0.103	0.103	0.000	0.000	0.000	0.000
7	A	31	VAL	0	0.062	0.035	15.618	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	32	HIS	0	-0.032	-0.009	18.124	0.044	0.044	0.000	0.000	0.000	0.000
9	A	33	SER	0	0.018	-0.013	21.850	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.034	-0.024	25.167	0.008	0.008	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.887	-0.961	27.895	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	36	PRO	0	-0.015	0.016	28.748	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.993	-1.008	29.713	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	38	VAL	0	0.041	0.049	31.920	0.002	0.002	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.951	0.953	34.603	0.045	0.045	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.040	-0.009	37.919	0.000	0.000	0.000	0.000	0.000	0.000
17	A	41	PRO	0	-0.012	0.013	40.280	0.000	0.000	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.817	-0.884	42.459	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	43	ASN	0	-0.004	-0.017	42.766	0.003	0.003	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.057	-0.001	41.265	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	45	PRO	0	-0.033	-0.006	37.549	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	46	VAL	0	0.030	0.011	34.168	0.002	0.002	0.000	0.000	0.000	0.000
23	A	47	LYS	1	0.897	0.943	26.727	0.138	0.138	0.000	0.000	0.000	0.000
24	A	48	LEU	0	0.026	0.051	28.404	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.007	-0.022	26.185	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	50	CYS	0	-0.061	-0.018	21.085	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	51	ALA	0	-0.009	0.013	20.857	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	52	TYR	0	0.007	-0.010	14.886	0.003	0.003	0.000	0.000	0.000	0.000
29	A	53	SER	0	-0.047	-0.035	14.550	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.083	0.028	10.890	0.040	0.040	0.000	0.000	0.000	0.000
31	A	55	PHE	0	-0.046	-0.030	8.830	-0.188	-0.188	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.071	-0.037	7.237	0.056	0.056	0.000	0.000	0.000	0.000
33	A	57	SER	0	-0.048	-0.023	9.310	0.177	0.177	0.000	0.000	0.000	0.000
34	A	58	PRO	0	-0.032	-0.012	10.741	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	59	ARG	1	0.944	1.001	12.567	0.430	0.430	0.000	0.000	0.000	0.000
36	A	60	VAL	0	-0.015	-0.020	14.929	0.012	0.012	0.000	0.000	0.000	0.000
37	A	61	GLU	-1	-0.879	-0.930	17.852	-0.227	-0.227	0.000	0.000	0.000	0.000
38	A	62	TRP	0	0.032	0.004	20.628	0.008	0.008	0.000	0.000	0.000	0.000
39	A	63	LYS	1	0.956	0.982	22.693	0.110	0.110	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.049	-0.022	25.780	0.001	0.001	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.886	-0.946	28.543	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	66	GLN	0	-0.019	-0.026	30.946	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	GLY	0	-0.033	0.005	34.527	0.000	0.000	0.000	0.000	0.000	0.000
44	A	68	ASP	-1	-0.845	-0.914	34.366	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.101	-0.042	34.068	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	70	THR	0	0.040	0.008	27.846	0.000	0.000	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.873	0.936	29.588	0.071	0.071	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.029	0.003	23.662	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	73	VAL	0	0.009	0.031	26.878	0.004	0.004	0.000	0.000	0.000	0.000
50	A	74	CYS	0	-0.118	-0.055	23.329	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	75	TYR	0	0.045	0.008	21.958	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	76	ASN	0	0.012	-0.020	18.820	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	77	ASN	0	-0.017	0.012	16.672	0.001	0.001	0.000	0.000	0.000	0.000
54	A	78	LYS	1	0.978	0.992	20.748	0.163	0.163	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.027	0.002	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	80	THR	0	-0.046	-0.045	26.687	0.004	0.004	0.000	0.000	0.000	0.000
57	A	81	ALA	0	0.055	0.009	28.770	0.004	0.004	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.015	-0.011	32.329	0.001	0.001	0.000	0.000	0.000	0.000
59	A	83	TYR	0	0.017	0.019	31.186	0.005	0.005	0.000	0.000	0.000	0.000
60	A	84	GLU	-1	-0.929	-0.962	30.863	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.907	-0.920	32.919	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	86	ARG	1	0.745	0.842	35.304	0.075	0.075	0.000	0.000	0.000	0.000
63	A	87	VAL	0	-0.086	-0.037	29.822	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	88	THR	0	0.041	0.010	30.501	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	89	PHE	0	0.039	-0.017	20.708	0.001	0.001	0.000	0.000	0.000	0.000
66	A	90	LEU	0	-0.016	-0.001	24.876	0.000	0.000	0.000	0.000	0.000	0.000
67	A	91	PRO	0	0.002	0.003	20.268	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	92	THR	0	0.033	0.032	21.017	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.050	0.000	23.561	0.012	0.012	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.005	0.011	25.465	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	95	THR	0	-0.008	-0.006	27.963	0.007	0.007	0.000	0.000	0.000	0.000
72	A	96	PHE	0	-0.019	-0.003	30.920	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	LYS	1	0.900	0.949	34.447	0.088	0.088	0.000	0.000	0.000	0.000
74	A	98	SER	0	0.047	0.010	37.905	0.004	0.004	0.000	0.000	0.000	0.000
75	A	99	VAL	0	0.042	0.020	36.783	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	100	THR	0	0.065	0.028	39.434	0.002	0.002	0.000	0.000	0.000	0.000
77	A	101	ARG	1	0.843	0.904	40.334	0.037	0.037	0.000	0.000	0.000	0.000
78	A	102	GLU	-1	-0.907	-0.940	39.533	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	103	ASP	-1	-0.825	-0.900	35.832	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	104	THR	0	0.002	0.004	35.656	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	105	GLY	0	0.070	0.021	34.175	0.003	0.003	0.000	0.000	0.000	0.000
82	A	106	THR	0	-0.050	-0.036	28.773	0.000	0.000	0.000	0.000	0.000	0.000
83	A	107	TYR	0	-0.068	-0.032	28.008	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	108	THR	0	-0.063	-0.050	22.348	0.005	0.005	0.000	0.000	0.000	0.000
85	A	110	MET	0	-0.015	-0.015	18.093	0.019	0.019	0.000	0.000	0.000	0.000
86	A	111	VAL	0	-0.006	0.009	13.516	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	112	SER	0	0.013	0.026	11.912	0.001	0.001	0.000	0.000	0.000	0.000
88	A	113	GLU	-1	-0.730	-0.870	5.959	-1.373	-1.373	0.000	0.000	0.000	0.000
89	A	114	GLU	-1	-0.842	-0.927	9.086	-0.565	-0.565	0.000	0.000	0.000	0.000
90	A	115	GLY	0	-0.070	-0.027	7.392	-0.306	-0.306	0.000	0.000	0.000	0.000
91	A	116	GLY	0	-0.035	-0.032	8.041	0.149	0.149	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.035	-0.015	2.757	-2.884	-0.387	1.105	-1.399	-2.203	-0.017
93	A	118	SER	0	0.042	-0.015	5.025	0.504	0.581	-0.001	-0.009	-0.067	0.000
94	A	119	TYR	0	-0.090	-0.117	8.085	0.035	0.035	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.027	-0.004	11.844	0.075	0.075	0.000	0.000	0.000	0.000
96	A	121	GLU	-1	-0.887	-0.919	15.273	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	122	VAL	0	0.005	0.024	18.987	0.022	0.022	0.000	0.000	0.000	0.000
98	A	123	LYS	1	0.920	0.957	22.362	0.066	0.066	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.063	0.043	25.535	0.007	0.007	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.919	0.966	28.598	0.047	0.047	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.007	0.022	32.149	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.003	-0.001	34.835	0.004	0.004	0.000	0.000	0.000	0.000
103	A	128	VAL	0	0.025	-0.010	38.468	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	129	LEU	0	-0.033	-0.035	40.661	0.003	0.003	0.000	0.000	0.000	0.000
105	A	130	VAL	0	-0.001	-0.006	44.097	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	131	PRO	0	-0.008	0.002	47.323	0.001	0.001	0.000	0.000	0.000	0.000
107	A	132	PRO	0	0.005	0.013	50.685	0.000	0.000	0.000	0.000	0.000	0.000
108	A	133	SER	0	0.029	-0.001	52.750	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.821	0.896	55.386	0.019	0.019	0.000	0.000	0.000	0.000
110	A	135	PRO	0	0.016	0.004	57.773	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	THR	0	-0.027	-0.008	58.742	0.001	0.001	0.000	0.000	0.000	0.000
112	A	137	VAL	0	-0.019	-0.022	60.345	0.000	0.000	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.058	-0.019	63.072	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	ILE	0	0.016	0.019	65.184	0.000	0.000	0.000	0.000	0.000	0.000
115	A	140	PRO	0	0.003	0.016	67.790	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	SER	0	0.049	-0.012	70.670	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.028	-0.005	74.238	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	ALA	0	0.013	0.007	72.541	0.000	0.000	0.000	0.000	0.000	0.000
119	A	144	THR	0	-0.065	-0.024	74.656	0.000	0.000	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.003	-0.003	75.577	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	GLY	0	-0.004	0.001	75.485	0.000	0.000	0.000	0.000	0.000	0.000
122	A	147	ASN	0	-0.020	-0.018	72.529	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	ARG	1	0.982	0.997	61.847	0.006	0.006	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.017	-0.017	68.294	0.000	0.000	0.000	0.000	0.000	0.000
125	A	150	VAL	0	-0.036	-0.009	62.519	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	LEU	0	0.015	0.013	64.294	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	THR	0	-0.013	-0.023	59.933	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	CYS	0	0.048	0.011	58.346	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.008	-0.016	55.028	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	GLU	-1	-0.769	-0.861	51.978	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.060	-0.026	49.309	0.001	0.001	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.891	-0.921	49.323	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	158	GLY	0	-0.037	-0.028	48.465	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.047	0.008	42.677	0.001	0.001	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.011	-0.032	43.551	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.035	0.013	44.571	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	SER	0	0.002	-0.003	47.628	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	GLU	-1	-0.939	-0.939	49.787	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	164	TYR	0	-0.043	-0.032	52.747	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.038	-0.022	56.430	0.001	0.001	0.000	0.000	0.000	0.000
141	A	166	TRP	0	0.016	-0.008	59.567	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	PHE	0	-0.054	-0.023	62.161	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	LYS	1	1.010	0.988	66.206	0.008	0.008	0.000	0.000	0.000	0.000
144	A	169	ASP	-1	-0.912	-0.942	69.792	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.014	-0.014	68.726	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	ILE	0	-0.060	-0.026	68.349	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	VAL	0	-0.040	-0.022	62.132	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	MET	0	-0.003	0.014	63.188	0.001	0.001	0.000	0.000	0.000	0.000
149	A	174	PRO	0	-0.034	0.017	62.439	0.000	0.000	0.000	0.000	0.000	0.000
150	A	175	THR	0	0.045	0.047	57.460	0.000	0.000	0.000	0.000	0.000	0.000
151	A	176	ASN	0	-0.056	-0.020	60.761	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	PRO	0	0.070	0.068	62.884	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.981	0.986	65.858	0.003	0.003	0.000	0.000	0.000	0.000
154	A	179	SER	0	-0.054	-0.032	65.815	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	THR	0	0.038	0.002	67.819	0.000	0.000	0.000	0.000	0.000	0.000
156	A	181	ARG	1	0.975	0.966	63.313	0.007	0.007	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.019	0.019	69.672	0.000	0.000	0.000	0.000	0.000	0.000
158	A	183	PHE	0	0.040	-0.014	67.372	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	SER	0	0.003	0.042	70.362	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.086	-0.060	71.289	0.000	0.000	0.000	0.000	0.000	0.000
161	A	186	SER	0	-0.014	0.019	69.856	0.000	0.000	0.000	0.000	0.000	0.000
162	A	187	SER	0	-0.009	-0.021	69.062	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.085	-0.101	63.410	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	VAL	0	0.026	0.016	59.986	0.001	0.001	0.000	0.000	0.000	0.000
165	A	190	LEU	0	-0.008	0.010	59.399	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	191	ASN	0	0.084	0.007	53.446	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	PRO	0	0.025	0.009	53.339	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	193	THR	0	0.049	0.035	48.814	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	194	THR	0	-0.035	0.009	51.912	0.000	0.000	0.000	0.000	0.000	0.000
170	A	195	GLY	0	-0.051	-0.023	54.400	0.000	0.000	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.947	-0.987	57.336	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	197	LEU	0	-0.014	0.016	59.309	0.000	0.000	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.063	-0.040	61.589	0.000	0.000	0.000	0.000	0.000	0.000
174	A	199	PHE	0	-0.028	-0.014	64.452	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.912	-0.951	67.079	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	201	PRO	0	0.008	0.009	69.321	0.000	0.000	0.000	0.000	0.000	0.000
177	A	202	LEU	0	-0.008	0.006	71.365	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	SER	0	-0.011	-0.031	73.175	0.001	0.001	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.094	0.033	75.906	0.000	0.000	0.000	0.000	0.000	0.000
180	A	205	SER	0	-0.030	-0.007	75.720	0.000	0.000	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.825	-0.938	71.842	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	207	THR	0	-0.003	0.046	73.447	0.000	0.000	0.000	0.000	0.000	0.000
183	A	208	GLY	0	-0.007	-0.010	73.654	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.884	-0.944	71.714	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	210	TYR	0	-0.101	-0.094	67.423	0.000	0.000	0.000	0.000	0.000	0.000
186	A	211	SER	0	0.032	0.008	65.555	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	GLU	-1	-0.875	-0.928	58.371	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	214	ALA	0	0.002	0.002	54.860	0.001	0.001	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.926	0.939	53.624	0.017	0.017	0.000	0.000	0.000	0.000
190	A	216	ASN	0	0.104	0.084	48.135	0.002	0.002	0.000	0.000	0.000	0.000
191	A	217	GLY	0	-0.067	-0.042	48.301	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	218	TYR	0	-0.054	-0.047	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.019	0.007	49.549	0.001	0.001	0.000	0.000	0.000	0.000
194	A	220	THR	0	-0.030	-0.024	52.078	0.001	0.001	0.000	0.000	0.000	0.000
195	A	221	PRO	0	-0.039	0.001	55.664	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	222	MET	0	0.044	0.037	56.860	0.001	0.001	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.010	-0.004	58.956	0.001	0.001	0.000	0.000	0.000	0.000
198	A	224	SER	0	-0.006	-0.003	62.080	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASN	0	-0.038	-0.020	63.317	0.000	0.000	0.000	0.000	0.000	0.000
200	A	226	ALA	0	0.036	0.013	66.910	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	VAL	0	-0.046	-0.021	68.252	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	ARG	1	0.876	0.939	70.800	0.009	0.009	0.000	0.000	0.000	0.000
203	A	229	MET	0	-0.010	0.012	69.540	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.876	-0.938	74.137	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	231	ALA	0	-0.018	0.015	76.459	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	VAL	0	-0.002	-0.006	77.667	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.939	-0.972	79.870	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)