FMO DATABASE

FMODB ID: Z2M6N

Calculation Name: 3HN5-A-Xray312

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3HN5

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q5LIG1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2337650.736431
FMO2-HF: Nuclear repulsion	2255142.146098
FMO2-HF: Total energy	-82508.590333
FMO2-MP2: Total energy	-82747.249839

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:29:ACE )

Summations of interaction energy for fragment #1(A:29:ACE )

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.
0.183	1.042	-0.005	-0.452	-0.401	-0.001

Interaction energy analysis for fragmet #1(A:29:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.040

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	31	SER	0	-0.050	-0.028	3.860	1.085	1.939	-0.005	-0.430	-0.419	-0.001
4	A	32	MET	0	-0.028	-0.018	6.954	0.072	0.072	0.000	0.000	0.000	0.000
5	A	33	LEU	0	0.021	0.025	10.375	0.101	0.101	0.000	0.000	0.000	0.000
6	A	34	THR	0	-0.076	-0.046	13.529	0.032	0.032	0.000	0.000	0.000	0.000
7	A	35	GLY	0	0.086	0.037	16.486	0.009	0.009	0.000	0.000	0.000	0.000
8	A	36	ARG	1	0.892	0.935	20.156	0.103	0.103	0.000	0.000	0.000	0.000
9	A	37	VAL	0	0.012	0.022	23.684	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	38	MET	0	-0.073	-0.044	26.260	0.011	0.011	0.000	0.000	0.000	0.000
11	A	39	TYR	0	0.054	0.015	29.220	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	40	ASN	0	-0.039	-0.012	32.798	0.004	0.004	0.000	0.000	0.000	0.000
13	A	41	GLY	0	0.006	0.007	31.167	0.005	0.005	0.000	0.000	0.000	0.000
14	A	42	GLU	-1	-0.965	-0.972	30.926	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	43	ALA	0	-0.024	-0.009	27.337	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	44	LEU	0	0.021	0.005	29.044	0.008	0.008	0.000	0.000	0.000	0.000
17	A	45	GLN	0	-0.023	-0.004	29.298	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	46	LEU	0	0.018	0.006	27.249	0.003	0.003	0.000	0.000	0.000	0.000
19	A	47	ARG	1	0.893	0.941	30.142	0.087	0.087	0.000	0.000	0.000	0.000
20	A	48	GLY	0	0.028	0.024	26.488	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	49	ASN	0	-0.066	-0.044	25.184	0.005	0.005	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.851	-0.943	22.734	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	51	ALA	0	-0.070	-0.025	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	52	VAL	0	0.020	0.014	26.288	0.003	0.003	0.000	0.000	0.000	0.000
25	A	53	GLN	0	-0.021	-0.015	23.404	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	54	LEU	0	-0.028	-0.016	21.069	0.016	0.016	0.000	0.000	0.000	0.000
27	A	55	GLN	0	-0.007	-0.007	21.379	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	56	LEU	0	0.024	0.015	15.385	0.013	0.013	0.000	0.000	0.000	0.000
29	A	57	TYR	0	-0.026	-0.025	19.136	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	58	GLN	0	0.083	0.034	13.517	0.019	0.019	0.000	0.000	0.000	0.000
31	A	59	HIS	0	-0.055	-0.018	18.246	0.006	0.006	0.000	0.000	0.000	0.000
32	A	60	GLY	0	0.041	0.022	21.762	0.024	0.024	0.000	0.000	0.000	0.000
33	A	61	TYR	0	0.064	0.034	24.556	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	62	ALA	0	0.006	0.003	26.570	0.003	0.003	0.000	0.000	0.000	0.000
35	A	63	LYS	1	0.935	0.967	24.735	0.149	0.149	0.000	0.000	0.000	0.000
36	A	64	HIS	1	0.804	0.910	26.088	0.134	0.134	0.000	0.000	0.000	0.000
37	A	65	ASP	-1	-0.864	-0.942	21.901	-0.213	-0.213	0.000	0.000	0.000	0.000
38	A	66	PRO	0	-0.030	0.004	20.672	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	67	ILE	0	0.045	0.024	14.021	0.006	0.006	0.000	0.000	0.000	0.000
40	A	68	ASN	0	-0.041	-0.024	18.102	0.041	0.041	0.000	0.000	0.000	0.000
41	A	69	VAL	0	0.014	0.014	16.686	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	70	TYR	0	0.005	0.005	18.834	0.034	0.034	0.000	0.000	0.000	0.000
43	A	71	VAL	0	-0.016	0.000	20.294	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	72	ASN	0	0.018	0.008	21.682	0.017	0.017	0.000	0.000	0.000	0.000
45	A	73	GLN	0	0.053	-0.002	24.019	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	74	ASP	-1	-0.924	-0.959	25.597	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	75	GLY	0	0.042	0.037	26.066	0.002	0.002	0.000	0.000	0.000	0.000
48	A	76	MET	0	-0.041	-0.026	19.911	0.000	0.000	0.000	0.000	0.000	0.000
49	A	77	TYR	0	-0.010	-0.025	16.905	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	78	SER	0	-0.034	-0.038	13.909	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	79	ALA	0	0.010	0.012	13.430	0.022	0.022	0.000	0.000	0.000	0.000
52	A	80	ASN	0	-0.032	-0.007	7.953	0.044	0.044	0.000	0.000	0.000	0.000
53	A	81	LEU	0	0.018	0.011	8.558	0.091	0.091	0.000	0.000	0.000	0.000
54	A	82	PHE	0	0.046	0.022	4.519	-0.360	-0.355	0.000	-0.022	0.018	0.000
55	A	83	ASP	-1	-0.812	-0.873	7.470	-0.540	-0.540	0.000	0.000	0.000	0.000
56	A	84	GLY	0	-0.022	-0.016	9.385	0.039	0.039	0.000	0.000	0.000	0.000
57	A	85	GLU	-1	-0.854	-0.851	13.007	-0.240	-0.240	0.000	0.000	0.000	0.000
58	A	86	TYR	0	-0.069	-0.059	11.089	0.014	0.014	0.000	0.000	0.000	0.000
59	A	87	GLN	0	-0.057	-0.023	17.770	0.032	0.032	0.000	0.000	0.000	0.000
60	A	88	MET	0	0.004	0.014	18.338	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	89	ILE	0	-0.006	0.001	21.517	0.023	0.023	0.000	0.000	0.000	0.000
62	A	90	THR	0	0.085	0.039	24.295	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	91	LYS	1	0.973	1.001	26.211	0.141	0.141	0.000	0.000	0.000	0.000
64	A	92	SER	0	-0.033	-0.031	27.704	0.010	0.010	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.000	-0.008	31.334	0.000	0.000	0.000	0.000	0.000	0.000
66	A	94	ASN	0	-0.092	-0.036	27.971	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	95	GLY	0	0.041	-0.001	30.114	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	96	PRO	0	-0.064	0.005	31.556	0.004	0.004	0.000	0.000	0.000	0.000
69	A	97	TRP	0	0.001	-0.037	28.038	0.002	0.002	0.000	0.000	0.000	0.000
70	A	98	THR	0	0.020	0.031	34.916	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	99	SER	0	-0.019	-0.032	34.120	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	100	GLU	-1	-0.967	-0.985	34.912	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.031	0.016	33.935	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	102	ARG	1	0.778	0.897	28.393	0.121	0.121	0.000	0.000	0.000	0.000
75	A	103	ASP	-1	-0.853	-0.934	29.496	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	104	THR	0	-0.142	-0.068	25.012	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	105	ILE	0	0.033	0.024	22.327	0.010	0.010	0.000	0.000	0.000	0.000
78	A	106	ASN	0	-0.009	-0.020	21.774	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	107	VAL	0	0.003	0.000	16.092	0.010	0.010	0.000	0.000	0.000	0.000
80	A	108	THR	0	-0.026	-0.072	15.045	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	109	VAL	0	-0.086	-0.037	10.028	0.024	0.024	0.000	0.000	0.000	0.000
82	A	110	ALA	0	0.014	0.001	10.629	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	111	GLY	0	0.033	0.021	7.901	0.130	0.130	0.000	0.000	0.000	0.000
84	A	112	ASN	0	-0.019	-0.020	8.980	-0.192	-0.192	0.000	0.000	0.000	0.000
85	A	113	THR	0	-0.028	-0.009	10.815	0.088	0.088	0.000	0.000	0.000	0.000
86	A	114	VAL	0	-0.012	-0.014	14.040	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.018	-0.012	17.482	0.006	0.006	0.000	0.000	0.000	0.000
88	A	116	ASP	-1	-0.844	-0.896	20.045	-0.150	-0.150	0.000	0.000	0.000	0.000
89	A	117	VAL	0	-0.019	-0.015	23.039	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	118	GLU	-1	-0.819	-0.906	25.624	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	119	VAL	0	-0.031	-0.016	29.161	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	120	THR	0	0.060	0.020	31.814	0.007	0.007	0.000	0.000	0.000	0.000
93	A	121	PRO	0	0.007	0.007	34.620	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	122	TYR	0	0.012	0.012	36.444	0.005	0.005	0.000	0.000	0.000	0.000
95	A	123	TYR	0	-0.042	-0.065	38.985	0.003	0.003	0.000	0.000	0.000	0.000
96	A	124	LEU	0	0.005	0.007	35.757	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	125	VAL	0	-0.028	-0.007	38.520	0.004	0.004	0.000	0.000	0.000	0.000
98	A	126	ARG	1	0.821	0.897	37.008	0.049	0.049	0.000	0.000	0.000	0.000
99	A	127	ASP	-1	-0.910	-0.965	41.823	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	128	ALA	0	-0.015	-0.001	40.432	0.001	0.001	0.000	0.000	0.000	0.000
101	A	129	GLN	0	-0.023	-0.007	42.545	0.002	0.002	0.000	0.000	0.000	0.000
102	A	130	MET	0	-0.037	-0.011	41.913	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	131	THR	0	0.004	0.012	44.604	0.001	0.001	0.000	0.000	0.000	0.000
104	A	132	LEU	0	0.006	0.003	45.826	0.000	0.000	0.000	0.000	0.000	0.000
105	A	133	GLU	-1	-0.886	-0.956	48.473	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	134	GLY	0	-0.014	-0.005	52.241	0.000	0.000	0.000	0.000	0.000	0.000
107	A	135	ASN	0	0.007	-0.002	51.046	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.882	0.919	51.171	0.016	0.016	0.000	0.000	0.000	0.000
109	A	137	VAL	0	0.009	0.015	45.700	0.000	0.000	0.000	0.000	0.000	0.000
110	A	138	ASN	0	0.024	0.034	48.979	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	139	ALA	0	0.001	0.004	45.422	0.000	0.000	0.000	0.000	0.000	0.000
112	A	140	SER	0	-0.011	-0.008	46.434	0.001	0.001	0.000	0.000	0.000	0.000
113	A	141	PHE	0	0.006	-0.005	43.758	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	142	LYS	1	0.964	0.989	44.929	0.030	0.030	0.000	0.000	0.000	0.000
115	A	143	VAL	0	0.013	0.023	44.176	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	144	GLU	-1	-0.839	-0.909	41.304	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.923	0.953	42.468	0.038	0.038	0.000	0.000	0.000	0.000
118	A	146	VAL	0	-0.017	-0.005	38.617	0.001	0.001	0.000	0.000	0.000	0.000
119	A	147	ALA	0	-0.041	-0.014	39.859	0.002	0.002	0.000	0.000	0.000	0.000
120	A	148	GLY	0	-0.036	-0.014	41.849	0.003	0.003	0.000	0.000	0.000	0.000
121	A	149	GLY	0	0.030	0.007	43.289	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	150	GLY	0	0.003	0.005	45.671	0.001	0.001	0.000	0.000	0.000	0.000
123	A	151	ILE	0	-0.029	-0.019	44.613	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	152	ASP	-1	-0.959	-0.981	43.766	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	153	ARG	1	0.890	0.931	42.405	0.047	0.047	0.000	0.000	0.000	0.000
126	A	154	VAL	0	0.003	0.019	43.697	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	155	PHE	0	-0.011	-0.017	38.710	0.001	0.001	0.000	0.000	0.000	0.000
128	A	156	PHE	0	0.008	0.015	41.656	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	157	MET	0	-0.073	-0.020	37.966	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	158	LEU	0	0.022	0.005	40.380	0.001	0.001	0.000	0.000	0.000	0.000
131	A	159	SER	0	0.002	-0.026	35.328	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	160	THR	0	0.011	0.008	37.197	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	THR	0	-0.053	-0.027	32.194	0.001	0.001	0.000	0.000	0.000	0.000
134	A	162	GLN	0	0.052	0.015	27.559	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	163	PHE	0	-0.019	0.010	26.132	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	164	VAL	0	0.012	0.022	30.882	0.002	0.002	0.000	0.000	0.000	0.000
137	A	165	ASN	0	0.022	0.004	30.735	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.764	-0.902	34.253	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	167	ALA	0	-0.046	-0.018	33.635	0.004	0.004	0.000	0.000	0.000	0.000
140	A	168	GLU	-1	-0.920	-0.947	29.935	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	169	HIS	1	0.912	0.941	34.663	0.046	0.046	0.000	0.000	0.000	0.000
142	A	170	ASN	0	-0.032	-0.001	36.304	0.003	0.003	0.000	0.000	0.000	0.000
143	A	171	VAL	0	-0.016	0.003	38.814	0.003	0.003	0.000	0.000	0.000	0.000
144	A	172	ASP	-1	-0.742	-0.844	41.575	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	173	ARG	1	0.763	0.848	39.675	0.045	0.045	0.000	0.000	0.000	0.000
146	A	174	TYR	0	-0.069	-0.038	43.019	0.002	0.002	0.000	0.000	0.000	0.000
147	A	175	ASP	-1	-0.734	-0.844	44.386	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	176	GLU	-1	-0.758	-0.827	46.691	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	177	THR	0	0.029	-0.020	47.939	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	178	ASP	-1	-0.890	-0.913	50.285	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	179	ASN	0	-0.038	-0.043	53.135	0.000	0.000	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.017	0.019	47.630	0.000	0.000	0.000	0.000	0.000	0.000
153	A	181	ASP	-1	-0.949	-0.970	50.789	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	182	ALA	0	-0.004	0.005	52.549	0.000	0.000	0.000	0.000	0.000	0.000
155	A	183	TYR	0	-0.054	-0.044	49.779	0.001	0.001	0.000	0.000	0.000	0.000
156	A	184	ASP	-1	-0.815	-0.876	47.804	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.949	-0.980	49.316	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	186	THR	0	0.049	0.012	46.102	0.000	0.000	0.000	0.000	0.000	0.000
159	A	187	GLY	0	-0.036	-0.009	47.344	0.002	0.002	0.000	0.000	0.000	0.000
160	A	188	LYS	1	0.866	0.947	49.117	0.032	0.032	0.000	0.000	0.000	0.000
161	A	189	LEU	0	-0.023	-0.014	48.935	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	190	TYR	0	-0.019	-0.043	47.853	0.001	0.001	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.044	-0.041	48.994	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	PHE	0	-0.023	-0.003	44.934	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	ALA	0	0.007	0.014	50.395	0.001	0.001	0.000	0.000	0.000	0.000
166	A	194	THR	0	-0.049	-0.044	51.367	0.000	0.000	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.820	0.910	47.927	0.028	0.028	0.000	0.000	0.000	0.000
168	A	196	ASP	-1	-0.814	-0.854	51.172	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	197	TYR	0	-0.037	-0.064	46.794	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.031	-0.069	50.323	0.001	0.001	0.000	0.000	0.000	0.000
171	A	199	ASP	-1	-0.894	-0.939	52.476	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	200	ASN	0	-0.035	0.000	45.293	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	SER	0	0.052	0.009	46.835	0.001	0.001	0.000	0.000	0.000	0.000
174	A	202	MET	0	-0.020	-0.004	40.307	0.001	0.001	0.000	0.000	0.000	0.000
175	A	203	PHE	0	0.086	0.034	43.247	0.000	0.000	0.000	0.000	0.000	0.000
176	A	204	GLN	0	-0.029	-0.012	45.173	0.002	0.002	0.000	0.000	0.000	0.000
177	A	205	THR	0	-0.104	-0.057	42.227	0.002	0.002	0.000	0.000	0.000	0.000
178	A	206	ALA	0	0.017	0.012	41.239	0.001	0.001	0.000	0.000	0.000	0.000
179	A	207	LEU	0	0.043	0.019	42.570	0.001	0.001	0.000	0.000	0.000	0.000
180	A	208	LYS	1	0.892	0.959	45.354	0.011	0.011	0.000	0.000	0.000	0.000
181	A	209	ARG	1	0.925	0.943	38.214	0.018	0.018	0.000	0.000	0.000	0.000
182	A	210	GLY	0	-0.011	0.010	41.410	0.001	0.001	0.000	0.000	0.000	0.000
183	A	211	THR	0	-0.090	-0.053	37.547	0.000	0.000	0.000	0.000	0.000	0.000
184	A	212	LEU	0	-0.009	0.012	39.621	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	213	PHE	0	0.011	0.005	34.367	0.001	0.001	0.000	0.000	0.000	0.000
186	A	214	GLY	0	0.035	0.002	38.259	0.000	0.000	0.000	0.000	0.000	0.000
187	A	215	ARG	1	0.763	0.875	31.122	0.066	0.066	0.000	0.000	0.000	0.000
188	A	216	ILE	0	0.065	0.025	38.316	0.002	0.002	0.000	0.000	0.000	0.000
189	A	217	CYS	0	-0.045	-0.001	37.964	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	218	ILE	0	0.041	0.031	39.444	0.004	0.004	0.000	0.000	0.000	0.000
191	A	219	TRP	0	-0.009	-0.017	36.389	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	220	PRO	0	-0.016	0.003	38.695	0.003	0.003	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.953	0.969	41.351	0.040	0.040	0.000	0.000	0.000	0.000
194	A	222	GLY	0	-0.011	-0.006	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	223	SER	0	-0.034	-0.015	36.670	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	224	ASP	-1	-0.788	-0.884	32.780	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	225	GLN	0	-0.034	-0.027	31.587	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	226	GLY	0	0.051	0.049	35.016	0.003	0.003	0.000	0.000	0.000	0.000
199	A	227	ILE	0	-0.026	-0.010	33.703	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	228	TYR	0	0.023	-0.013	33.676	0.006	0.006	0.000	0.000	0.000	0.000
201	A	229	SER	0	0.001	0.002	35.957	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	LYS	1	1.004	0.992	33.113	0.046	0.046	0.000	0.000	0.000	0.000
203	A	231	VAL	0	0.005	0.021	32.234	0.003	0.003	0.000	0.000	0.000	0.000
204	A	232	ILE	0	-0.009	0.000	34.958	0.002	0.002	0.000	0.000	0.000	0.000
205	A	233	ARG	1	0.819	0.878	35.976	0.020	0.020	0.000	0.000	0.000	0.000
206	A	234	LEU	0	-0.043	-0.024	38.770	0.001	0.001	0.000	0.000	0.000	0.000
207	A	235	LYS	0	0.093	0.085	40.703	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:29:ACE )