FMO DATABASE

FMODB ID: 6NRMZ

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	OptHSide
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	-3377278.198004
FMO2-HF: Nuclear repulsion	3279529.631689
FMO2-HF: Total energy	-97748.566314
FMO2-MP2: Total energy	-98037.473269

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.
1.182	4.249	-0.025	-1.645	-1.397	0.007

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 : 0.041 / q_NPA : 0.024

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	0.015	0.015	3.832	-1.402	1.665	-0.025	-1.645	-1.397	0.007
4	A	9	THR	0	0.028	-0.018	7.143	0.034	0.034	0.000	0.000	0.000	0.000
5	A	10	ASN	0	-0.035	-0.029	9.549	0.068	0.068	0.000	0.000	0.000	0.000
6	A	11	GLY	0	-0.004	0.005	11.940	0.056	0.056	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.066	0.022	12.965	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	13	GLN	0	0.008	0.005	16.257	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.030	-0.026	18.182	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.032	0.031	20.251	0.003	0.003	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.018	-0.022	21.988	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.056	-0.016	24.551	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.882	-0.951	24.069	0.018	0.018	0.000	0.000	0.000	0.000
14	A	19	TRP	0	0.004	-0.012	22.462	0.007	0.007	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.045	-0.023	19.759	0.012	0.012	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.870	0.937	19.693	0.040	0.040	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.002	0.007	19.745	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.057	-0.017	18.571	0.011	0.011	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.828	-0.908	13.251	0.287	0.287	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.035	0.005	9.148	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.918	-0.948	10.194	0.722	0.722	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.023	-0.010	12.354	0.008	0.008	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.004	0.003	15.112	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.002	-0.031	11.304	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.025	0.036	13.459	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.033	-0.026	15.817	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.029	-0.008	15.105	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.022	-0.016	14.635	0.000	0.000	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.864	0.939	16.808	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.016	-0.002	19.294	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	36	TRP	0	-0.039	-0.005	14.078	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.014	0.001	20.549	0.011	0.011	0.000	0.000	0.000	0.000
33	A	38	MET	0	0.052	0.022	20.540	0.018	0.018	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.009	-0.010	19.937	0.024	0.024	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.013	0.008	18.076	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.011	-0.011	15.893	0.020	0.020	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.051	-0.012	15.078	0.065	0.065	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.018	-0.011	15.067	0.027	0.027	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.050	-0.010	13.617	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.889	-0.953	6.224	1.332	1.332	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.040	-0.012	10.638	-0.167	-0.167	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.815	0.917	6.948	0.349	0.349	0.000	0.000	0.000	0.000
43	A	48	TRP	0	0.010	-0.006	8.714	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.795	0.871	9.596	0.078	0.078	0.000	0.000	0.000	0.000
45	A	50	PRO	0	0.007	0.020	8.249	0.035	0.035	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.008	-0.011	10.107	0.070	0.070	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.030	-0.011	11.512	0.129	0.129	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.001	0.010	11.433	-0.140	-0.140	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.025	0.006	13.403	0.021	0.021	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.781	-0.865	15.387	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.007	-0.032	18.525	0.001	0.001	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.760	-0.835	21.042	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.076	-0.044	19.141	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.027	0.010	19.855	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.002	0.001	15.152	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.751	0.826	16.963	0.269	0.269	0.000	0.000	0.000	0.000
57	A	62	LEU	0	0.049	0.025	16.240	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.735	-0.851	14.715	-0.281	-0.281	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.789	0.872	16.750	0.197	0.197	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.761	0.856	19.983	0.241	0.241	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.002	0.009	17.356	0.011	0.011	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.809	0.889	20.941	0.109	0.109	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.013	0.018	19.861	0.003	0.003	0.000	0.000	0.000	0.000
64	A	69	VAL	0	0.004	0.008	24.133	0.006	0.006	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.795	0.873	26.507	0.015	0.015	0.000	0.000	0.000	0.000
66	A	71	TRP	0	-0.037	-0.034	28.643	0.000	0.000	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.727	-0.855	31.738	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.848	0.910	33.773	0.007	0.007	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.800	0.914	30.610	0.005	0.005	0.000	0.000	0.000	0.000
70	A	75	PRO	0	0.001	0.035	36.457	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.087	0.030	36.559	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.068	-0.041	37.266	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.766	-0.854	35.537	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	79	ILE	0	0.015	0.011	31.529	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.032	-0.030	32.545	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.051	-0.019	34.104	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.898	-0.951	32.805	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.025	-0.012	29.178	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.078	-0.047	26.900	0.004	0.004	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.069	0.027	27.083	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.033	-0.009	25.407	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.027	-0.020	27.994	0.000	0.000	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.022	0.004	27.896	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.021	-0.004	27.600	0.004	0.004	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.739	0.850	28.780	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.871	-0.959	27.573	0.068	0.068	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.080	-0.028	26.979	0.016	0.016	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.021	0.001	25.391	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.808	-0.881	27.389	0.092	0.092	0.000	0.000	0.000	0.000
90	A	95	TRP	0	-0.032	-0.034	24.927	0.010	0.010	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.885	-0.959	24.736	0.109	0.109	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.829	-0.901	26.159	0.069	0.069	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.002	-0.006	21.447	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.788	-0.883	20.771	0.178	0.178	0.000	0.000	0.000	0.000
95	A	100	LEU	0	0.009	0.002	16.283	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	101	TYR	0	0.017	0.008	20.009	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.007	-0.028	21.439	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	103	PHE	0	-0.014	0.000	22.392	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.000	-0.002	21.426	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.831	0.936	23.579	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.013	-0.020	26.241	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.062	-0.026	27.650	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	108	HIS	0	0.023	0.020	28.830	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.009	-0.023	28.696	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	SER	0	0.038	0.026	25.187	0.007	0.007	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.043	0.028	20.801	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	112	PHE	0	-0.007	-0.004	18.602	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.011	0.014	22.997	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	114	SER	0	0.015	0.009	22.788	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	115	THR	0	-0.020	-0.028	21.806	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.040	-0.040	23.055	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.893	0.924	16.048	0.184	0.184	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.033	-0.021	22.740	0.015	0.015	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.008	-0.005	23.952	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.767	0.863	23.436	0.181	0.181	0.000	0.000	0.000	0.000
116	A	121	ASN	0	0.042	0.025	25.905	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.936	0.963	28.377	0.090	0.090	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.847	0.927	31.805	0.062	0.062	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.918	0.942	28.489	0.115	0.115	0.000	0.000	0.000	0.000
120	A	125	TYR	0	0.002	0.008	29.192	0.008	0.008	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.028	0.011	27.435	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	127	TRP	0	0.016	0.044	27.259	0.005	0.005	0.000	0.000	0.000	0.000
123	A	128	THR	0	0.014	0.004	29.125	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.005	0.023	32.226	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.948	0.944	34.094	0.005	0.005	0.000	0.000	0.000	0.000
126	A	131	ASN	0	-0.029	-0.024	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.071	0.037	36.249	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	ASN	0	0.021	-0.005	38.196	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.896	0.966	41.493	0.007	0.007	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.046	0.029	42.191	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.049	-0.027	41.306	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	137	VAL	0	-0.028	-0.012	36.709	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	TYR	0	-0.027	-0.018	35.842	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.055	-0.033	31.883	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	TYR	0	-0.016	-0.040	30.410	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.741	-0.825	28.639	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.016	-0.026	23.526	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.021	-0.010	23.180	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.047	0.020	20.836	0.005	0.005	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.018	0.011	16.890	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.008	0.005	13.781	0.034	0.034	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.028	0.024	14.837	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.017	-0.011	13.025	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.793	-0.875	13.018	-0.197	-0.197	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.012	0.017	14.239	0.038	0.038	0.000	0.000	0.000	0.000
146	A	151	ASN	0	-0.011	-0.025	16.478	0.046	0.046	0.000	0.000	0.000	0.000
147	A	152	ASP	-1	-0.843	-0.907	11.359	-0.276	-0.276	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.026	-0.019	12.203	0.062	0.062	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.003	-0.007	13.233	0.051	0.051	0.000	0.000	0.000	0.000
150	A	155	SER	0	0.006	0.007	14.179	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.928	-0.963	16.698	0.043	0.043	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.042	-0.013	19.288	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.050	-0.040	18.990	0.008	0.008	0.000	0.000	0.000	0.000
154	A	159	PRO	0	-0.014	-0.006	20.645	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	160	TRP	0	-0.020	-0.009	23.580	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.050	0.041	21.836	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	162	ASN	0	0.019	-0.005	22.719	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.001	-0.002	24.489	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	164	MET	0	-0.061	-0.008	19.864	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	165	GLN	0	0.010	-0.009	20.884	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	166	VAL	0	0.011	0.011	16.898	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.001	0.009	18.122	0.004	0.004	0.000	0.000	0.000	0.000
163	A	168	PHE	0	-0.006	-0.011	17.842	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	169	PRO	0	0.004	0.015	17.084	0.001	0.001	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.064	0.016	20.083	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	171	GLY	0	-0.007	-0.004	22.680	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.046	-0.023	22.383	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	173	GLN	0	0.045	0.024	23.752	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	ASN	0	0.062	0.008	26.293	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	175	ILE	0	-0.005	0.011	25.051	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	176	TYR	0	0.000	0.004	22.003	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	177	ILE	0	-0.014	0.007	25.837	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.788	0.886	28.724	0.108	0.108	0.000	0.000	0.000	0.000
174	A	179	SER	0	-0.019	-0.039	30.710	0.006	0.006	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.030	0.015	32.571	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.802	0.897	35.135	0.053	0.053	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.718	-0.812	37.508	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.009	-0.010	37.862	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	HIS	0	-0.002	-0.010	41.607	0.003	0.003	0.000	0.000	0.000	0.000
180	A	185	ASN	0	-0.050	-0.033	44.559	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.031	0.014	41.861	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.884	0.961	42.938	0.024	0.024	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.004	-0.012	39.611	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.071	-0.022	43.106	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.799	0.857	42.708	0.027	0.027	0.000	0.000	0.000	0.000
186	A	191	ILE	0	-0.001	0.016	37.546	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	TRP	0	-0.051	-0.043	37.595	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	-0.015	36.058	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	194	ASN	0	0.038	0.002	31.352	0.009	0.009	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.052	-0.020	34.312	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.019	-0.013	32.920	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	197	PHE	0	-0.016	0.003	26.685	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	198	LEU	0	0.022	0.013	24.752	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.833	-0.930	26.752	-0.133	-0.133	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.073	-0.022	23.568	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.044	0.035	25.458	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.889	-0.960	25.871	-0.199	-0.199	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.024	0.008	25.014	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.795	-0.874	27.997	-0.130	-0.130	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.022	0.015	30.591	0.003	0.003	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.003	0.000	33.504	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.003	0.008	33.645	0.003	0.003	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.007	0.003	36.324	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	SER	0	0.005	-0.010	40.051	0.001	0.001	0.000	0.000	0.000	0.000
205	A	210	SER	0	0.017	0.006	43.523	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.930	0.959	46.986	0.035	0.035	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.012	0.020	42.658	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	PRO	0	-0.002	0.017	44.677	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.027	-0.001	39.565	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.032	-0.017	41.674	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	ILE	0	0.014	0.014	39.824	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	TRP	0	-0.028	-0.020	37.185	0.002	0.002	0.000	0.000	0.000	0.000
213	A	218	ARG	1	0.955	0.972	40.446	0.027	0.027	0.000	0.000	0.000	0.000
214	A	219	MET	0	0.061	0.019	40.806	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.028	-0.015	41.884	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	HIS	0	0.027	0.036	43.394	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	PRO	0	0.014	-0.002	45.086	0.001	0.001	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.848	-0.920	46.291	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.023	0.001	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.017	-0.012	41.609	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.063	-0.011	43.612	0.004	0.004	0.000	0.000	0.000	0.000
222	A	227	ARG	1	0.896	0.925	38.930	0.006	0.006	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.785	-0.881	42.208	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	229	GLN	0	-0.019	-0.008	43.683	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.996	1.001	37.998	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.778	-0.894	29.549	0.005	0.005	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.940	-0.960	32.196	0.006	0.006	0.000	0.000	0.000	0.000
228	A	241	LEU	0	-0.095	-0.057	33.804	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	MET	0	0.032	0.030	26.522	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	243	TYR	0	0.028	0.036	28.597	0.001	0.001	0.000	0.000	0.000	0.000
231	A	244	GLY	0	0.007	-0.012	27.610	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	245	GLY	0	0.018	0.018	28.559	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	246	THR	0	-0.053	-0.025	31.373	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	247	GLY	0	0.020	-0.008	32.376	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	248	ASN	0	-0.049	-0.004	31.134	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	VAL	0	0.025	0.023	27.878	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	250	GLN	0	-0.046	-0.019	30.957	0.002	0.002	0.000	0.000	0.000	0.000
238	A	251	GLU	-1	-0.827	-0.912	32.481	-0.065	-0.065	0.000	0.000	0.000	0.000
239	A	252	ASP	-1	-0.833	-0.906	31.102	-0.070	-0.070	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.001	-0.006	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	254	PHE	0	0.025	0.025	36.420	0.005	0.005	0.000	0.000	0.000	0.000
242	A	255	GLY	0	0.029	0.026	38.244	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.877	-0.920	39.805	-0.047	-0.047	0.000	0.000	0.000	0.000

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