FMO DATABASE

FMODB ID: Z6GJN

Calculation Name: 5H6N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H6N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9U8Q4

Base Structure: X-ray

Registration Date: 2023-06-26

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3385334.161036
FMO2-HF: Nuclear repulsion	3287585.469409
FMO2-HF: Total energy	-97748.691628
FMO2-MP2: Total energy	-98037.646983

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
1.335	3.691	-0.018	-1.239	-1.1	0.005

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.023

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	8	MET	0	0.008	0.012	3.876	-0.645	1.711	-0.018	-1.239	-1.100	0.005
4	A	9	THR	0	0.039	-0.017	6.994	0.037	0.037	0.000	0.000	0.000	0.000
5	A	10	ASN	0	-0.034	-0.027	9.539	0.093	0.093	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.005	0.002	11.804	0.063	0.063	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.071	0.031	12.840	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.034	-0.014	16.071	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.012	-0.013	18.025	0.002	0.002	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.011	0.022	20.196	0.004	0.004	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.012	-0.022	22.007	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.037	-0.011	24.300	0.003	0.003	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.860	-0.943	23.795	0.018	0.018	0.000	0.000	0.000	0.000
14	A	19	TRP	0	-0.001	-0.004	22.163	0.008	0.008	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.029	-0.016	19.263	0.014	0.014	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.831	0.916	19.327	0.041	0.041	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.003	0.008	19.630	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.050	-0.017	18.297	0.015	0.015	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.836	-0.918	13.144	0.328	0.328	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.017	0.005	9.084	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.910	-0.932	9.893	0.860	0.860	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.019	-0.008	12.151	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.000	-0.001	14.978	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.013	-0.030	11.337	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.010	0.031	13.567	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.018	-0.021	16.028	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.013	0.002	15.537	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.002	-0.022	14.970	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.829	0.921	17.172	-0.162	-0.162	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.009	0.003	19.808	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	36	TRP	0	-0.026	-0.001	13.557	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.010	0.001	20.151	0.016	0.016	0.000	0.000	0.000	0.000
33	A	38	MET	0	0.047	0.020	20.039	0.012	0.012	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.013	-0.013	19.668	0.018	0.018	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.008	0.013	17.670	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.014	-0.007	15.536	0.011	0.011	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.050	-0.014	14.750	0.057	0.057	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.037	-0.020	14.963	0.005	0.005	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.040	-0.011	13.219	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.845	-0.917	6.197	0.603	0.603	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.030	-0.003	10.383	-0.154	-0.154	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.815	0.914	7.183	0.470	0.470	0.000	0.000	0.000	0.000
43	A	48	TRP	0	-0.001	-0.015	8.895	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.784	0.874	9.538	0.088	0.088	0.000	0.000	0.000	0.000
45	A	50	PRO	0	0.023	0.026	8.062	0.047	0.047	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.020	-0.017	9.900	0.075	0.075	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.037	-0.016	11.484	0.133	0.133	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.004	0.015	11.511	-0.154	-0.154	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.023	0.007	13.430	0.031	0.031	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.767	-0.861	15.723	-0.223	-0.223	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.001	-0.034	18.763	0.004	0.004	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.763	-0.838	21.279	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.076	-0.047	19.600	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.046	-0.005	19.656	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.011	0.005	15.238	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.751	0.832	17.101	0.285	0.285	0.000	0.000	0.000	0.000
57	A	62	LEU	0	0.060	0.026	16.274	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.741	-0.847	14.384	-0.299	-0.299	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.798	0.883	16.445	0.208	0.208	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.747	0.840	19.675	0.247	0.247	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.001	0.010	17.523	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.815	0.898	20.896	0.121	0.121	0.000	0.000	0.000	0.000
63	A	68	LEU	0	0.004	0.027	19.645	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.008	-0.004	23.783	0.008	0.008	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.757	0.847	26.230	0.029	0.029	0.000	0.000	0.000	0.000
66	A	71	TRP	0	-0.018	-0.017	28.597	0.002	0.002	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.725	-0.855	31.851	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.841	0.901	33.885	0.016	0.016	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.786	0.905	30.237	0.015	0.015	0.000	0.000	0.000	0.000
70	A	75	PRO	0	0.001	0.037	36.225	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.099	0.031	36.505	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.097	-0.056	37.135	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.761	-0.850	35.309	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	79	ILE	0	0.014	0.004	31.242	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.023	-0.035	32.101	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.054	-0.012	34.087	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.887	-0.946	32.503	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.005	-0.006	29.061	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.066	-0.043	26.801	0.004	0.004	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.067	0.032	27.010	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.014	0.004	25.442	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.032	-0.020	27.856	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.025	0.008	27.833	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.025	-0.008	27.522	0.003	0.003	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.729	0.831	28.734	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.879	-0.959	27.086	0.067	0.067	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.066	-0.025	26.732	0.017	0.017	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.001	0.020	24.911	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.790	-0.866	26.735	0.091	0.091	0.000	0.000	0.000	0.000
90	A	95	TRP	0	-0.045	-0.036	24.726	0.009	0.009	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.867	-0.951	24.728	0.098	0.098	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.836	-0.905	26.701	0.059	0.059	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.023	-0.029	21.478	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.793	-0.888	20.811	0.150	0.150	0.000	0.000	0.000	0.000
95	A	100	LEU	0	0.019	0.009	16.095	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	101	TYR	0	0.015	0.006	19.686	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.011	-0.023	21.053	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	103	PHE	0	-0.009	-0.006	22.336	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.000	0.002	20.990	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.847	0.943	23.146	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.006	-0.017	25.929	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.060	-0.033	27.175	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	108	HIS	0	0.033	0.018	28.432	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.011	-0.019	28.595	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	110	SER	0	0.034	0.019	25.193	0.006	0.006	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.017	0.011	20.865	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	112	PHE	0	-0.008	-0.002	18.803	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.014	0.006	22.966	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	SER	0	0.043	0.031	22.801	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	115	THR	0	-0.039	-0.038	21.804	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.034	-0.040	22.959	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.880	0.926	15.597	0.247	0.247	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.036	-0.025	22.466	0.017	0.017	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.001	-0.002	23.746	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.750	0.861	23.244	0.196	0.196	0.000	0.000	0.000	0.000
116	A	121	ASN	0	0.020	0.012	26.470	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.939	0.953	28.509	0.102	0.102	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.819	0.913	31.641	0.074	0.074	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.903	0.934	28.936	0.122	0.122	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.017	-0.014	29.321	0.009	0.009	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.020	0.009	27.206	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	127	TRP	0	0.012	0.046	27.158	0.006	0.006	0.000	0.000	0.000	0.000
123	A	128	THR	0	0.024	0.009	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.003	0.026	32.084	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.918	0.923	33.901	0.016	0.016	0.000	0.000	0.000	0.000
126	A	131	ASN	0	-0.017	-0.013	37.039	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.055	0.032	36.330	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	ASN	0	0.014	-0.005	38.314	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.895	0.955	41.523	0.015	0.015	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.058	0.040	41.939	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.062	-0.035	41.439	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	137	VAL	0	-0.012	-0.010	36.642	0.001	0.001	0.000	0.000	0.000	0.000
133	A	138	TYR	0	-0.027	-0.022	35.824	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.046	-0.027	31.813	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	TYR	0	-0.022	-0.047	30.469	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.745	-0.821	28.633	-0.108	-0.108	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.020	-0.019	23.372	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.021	-0.019	22.995	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.049	0.030	20.712	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.016	0.007	16.825	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.005	-0.003	13.694	0.033	0.033	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.026	0.019	14.726	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.011	-0.009	12.932	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.782	-0.883	13.052	-0.248	-0.248	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.008	0.017	14.261	0.025	0.025	0.000	0.000	0.000	0.000
146	A	151	ASN	0	-0.010	-0.017	16.610	0.040	0.040	0.000	0.000	0.000	0.000
147	A	152	ASP	-1	-0.827	-0.904	11.614	-0.341	-0.341	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.034	-0.023	11.966	0.025	0.025	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.001	-0.006	13.021	0.061	0.061	0.000	0.000	0.000	0.000
150	A	155	SER	0	0.023	0.020	14.192	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.924	-0.969	16.617	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.031	-0.003	19.062	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.046	-0.043	18.871	0.012	0.012	0.000	0.000	0.000	0.000
154	A	159	PRO	0	-0.019	-0.011	20.491	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	160	TRP	0	-0.015	0.000	23.495	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.054	0.049	21.969	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	162	ASN	0	0.023	-0.004	22.827	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.011	-0.017	24.350	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	164	MET	0	-0.064	-0.017	19.964	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	165	GLN	0	0.004	-0.002	20.942	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.003	0.006	16.901	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.010	0.022	18.153	0.008	0.008	0.000	0.000	0.000	0.000
163	A	168	PHE	0	0.001	-0.012	17.949	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	169	PRO	0	-0.008	0.013	16.931	0.004	0.004	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.081	0.020	19.918	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.006	0.003	22.630	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.041	-0.022	22.295	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	173	GLN	0	0.049	0.030	23.692	0.000	0.000	0.000	0.000	0.000	0.000
169	A	174	ASN	0	0.072	0.017	26.345	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	175	ILE	0	-0.023	0.001	25.045	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	176	TYR	0	-0.015	-0.002	21.828	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	177	ILE	0	-0.029	-0.007	25.690	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.781	0.886	28.547	0.117	0.117	0.000	0.000	0.000	0.000
174	A	179	SER	0	-0.022	-0.048	30.718	0.007	0.007	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.016	0.000	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.792	0.877	35.076	0.063	0.063	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.725	-0.806	37.449	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.001	-0.012	37.862	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	HIS	0	-0.012	-0.009	41.571	0.003	0.003	0.000	0.000	0.000	0.000
180	A	185	ASN	0	-0.033	-0.029	44.310	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.032	0.025	41.649	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.874	0.955	42.726	0.029	0.029	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.005	-0.009	39.829	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.083	-0.033	43.130	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.788	0.850	42.460	0.032	0.032	0.000	0.000	0.000	0.000
186	A	191	ILE	0	-0.006	0.008	37.570	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	TRP	0	-0.021	-0.016	37.542	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.004	-0.008	35.887	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	194	ASN	0	0.050	0.019	31.206	0.010	0.010	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.044	-0.020	34.098	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.025	-0.017	32.741	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	PHE	0	-0.038	-0.005	26.502	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	198	LEU	0	0.037	0.024	24.352	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.824	-0.931	26.215	-0.143	-0.143	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.061	-0.014	23.185	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.046	0.029	24.938	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.884	-0.949	25.855	-0.200	-0.200	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.019	0.013	24.863	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.784	-0.862	28.063	-0.136	-0.136	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.016	0.009	30.524	0.002	0.002	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.009	0.007	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.007	0.006	33.661	0.004	0.004	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.005	0.002	36.327	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	SER	0	0.012	-0.002	39.987	0.001	0.001	0.000	0.000	0.000	0.000
205	A	210	SER	0	0.015	0.003	43.569	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.927	0.964	46.796	0.040	0.040	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.008	0.007	42.632	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	PRO	0	-0.008	0.012	44.606	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.052	0.012	39.302	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.057	-0.030	41.210	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	ILE	0	0.020	0.013	39.608	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	TRP	0	-0.024	-0.016	36.660	0.002	0.002	0.000	0.000	0.000	0.000
213	A	218	ARG	1	0.947	0.968	40.206	0.030	0.030	0.000	0.000	0.000	0.000
214	A	219	MET	0	0.055	0.025	40.396	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.022	-0.010	41.518	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	HIS	0	0.017	0.022	43.379	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	PRO	0	0.015	0.003	45.102	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.820	-0.903	45.758	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.011	0.009	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.007	-0.006	41.358	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.079	-0.034	43.521	0.003	0.003	0.000	0.000	0.000	0.000
222	A	227	ARG	1	0.891	0.929	38.951	0.011	0.011	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.792	-0.878	42.172	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	229	GLN	0	-0.021	-0.009	43.513	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.990	0.997	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.769	-0.882	29.229	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.926	-0.959	31.853	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	241	LEU	0	-0.111	-0.054	33.539	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	242	MET	0	0.043	0.029	26.332	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	243	TYR	0	0.018	0.029	28.283	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	244	GLY	0	0.024	0.004	27.437	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	245	GLY	0	0.022	0.021	28.407	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	246	THR	0	-0.073	-0.039	31.212	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	GLY	0	0.020	-0.009	32.318	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	ASN	0	-0.032	0.012	31.035	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	VAL	0	0.025	0.026	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	250	GLN	0	-0.052	-0.024	30.817	0.004	0.004	0.000	0.000	0.000	0.000
238	A	251	GLU	-1	-0.754	-0.864	32.406	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	252	ASP	-1	-0.820	-0.895	30.625	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.013	-0.011	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	254	PHE	0	0.021	0.019	36.399	0.005	0.005	0.000	0.000	0.000	0.000
242	A	255	GLY	0	0.037	0.026	38.137	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.884	-0.912	39.722	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)