FMO DATABASE

FMODB ID: 7GQ5K

Calculation Name: 3HN5-A-Xray372

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: 2023-06-19

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2332633.623326
FMO2-HF: Nuclear repulsion	2250275.093947
FMO2-HF: Total energy	-82358.529379
FMO2-MP2: Total energy	-82596.77058

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:30:GLU)

Summations of interaction energy for fragment #1(A:30:GLU)

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.
39.569	51.135	6.184	-6.647	-11.106	0.026

Interaction energy analysis for fragmet #1(A:30:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.955 / q_NPA : -0.979

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	32	MET	0	-0.031	-0.022	3.710	2.691	4.831	-0.006	-1.047	-1.087	0.003
4	A	33	LEU	0	0.037	0.033	6.006	-4.234	-4.234	0.000	0.000	0.000	0.000
5	A	34	THR	0	-0.058	-0.041	8.534	0.287	0.287	0.000	0.000	0.000	0.000
6	A	35	GLY	0	0.064	0.032	11.735	-0.733	-0.733	0.000	0.000	0.000	0.000
7	A	36	ARG	1	0.819	0.895	15.454	-14.081	-14.081	0.000	0.000	0.000	0.000
8	A	37	VAL	0	0.029	0.022	18.754	0.134	0.134	0.000	0.000	0.000	0.000
9	A	38	MET	0	-0.101	-0.048	20.998	-0.358	-0.358	0.000	0.000	0.000	0.000
10	A	39	TYR	0	0.046	0.002	24.285	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.045	-0.023	27.894	-0.197	-0.197	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.008	0.008	26.486	-0.229	-0.229	0.000	0.000	0.000	0.000
13	A	42	GLU	-1	-0.852	-0.895	26.348	10.334	10.334	0.000	0.000	0.000	0.000
14	A	43	ALA	0	-0.025	-0.016	22.796	0.158	0.158	0.000	0.000	0.000	0.000
15	A	44	LEU	0	0.017	0.011	24.107	-0.480	-0.480	0.000	0.000	0.000	0.000
16	A	45	GLN	0	-0.026	-0.012	24.721	0.167	0.167	0.000	0.000	0.000	0.000
17	A	46	LEU	0	0.009	0.012	21.787	-0.454	-0.454	0.000	0.000	0.000	0.000
18	A	47	ARG	1	0.851	0.905	23.775	-12.609	-12.609	0.000	0.000	0.000	0.000
19	A	48	GLY	0	0.016	0.012	20.839	0.307	0.307	0.000	0.000	0.000	0.000
20	A	49	ASN	0	-0.028	-0.027	19.319	-0.787	-0.787	0.000	0.000	0.000	0.000
21	A	50	GLU	-1	-0.848	-0.932	16.353	17.559	17.559	0.000	0.000	0.000	0.000
22	A	51	ALA	0	-0.039	-0.001	18.290	0.059	0.059	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.019	0.014	19.967	-0.472	-0.472	0.000	0.000	0.000	0.000
24	A	53	GLN	0	-0.003	-0.006	16.766	0.610	0.610	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.008	-0.002	14.799	-1.176	-1.176	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.013	-0.004	14.577	0.354	0.354	0.000	0.000	0.000	0.000
27	A	56	LEU	0	0.057	0.027	9.423	-0.876	-0.876	0.000	0.000	0.000	0.000
28	A	57	TYR	0	-0.028	-0.028	12.542	0.865	0.865	0.000	0.000	0.000	0.000
29	A	58	GLN	0	0.063	0.028	8.974	1.244	1.244	0.000	0.000	0.000	0.000
30	A	59	HIS	0	-0.087	-0.057	14.107	-0.164	-0.164	0.000	0.000	0.000	0.000
31	A	60	GLY	0	0.050	0.034	17.512	-1.080	-1.080	0.000	0.000	0.000	0.000
32	A	61	TYR	0	0.057	0.030	19.673	0.112	0.112	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.007	-0.003	20.998	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	63	LYS	1	0.907	0.967	19.200	-15.822	-15.822	0.000	0.000	0.000	0.000
35	A	64	HIS	1	0.791	0.900	19.983	-13.842	-13.842	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.821	-0.903	16.154	18.033	18.033	0.000	0.000	0.000	0.000
37	A	66	PRO	0	-0.042	-0.001	14.121	1.140	1.140	0.000	0.000	0.000	0.000
38	A	67	ILE	0	0.045	0.023	7.280	-0.247	-0.247	0.000	0.000	0.000	0.000
39	A	68	ASN	0	-0.022	-0.023	11.127	-2.673	-2.673	0.000	0.000	0.000	0.000
40	A	69	VAL	0	0.004	0.005	9.848	2.681	2.681	0.000	0.000	0.000	0.000
41	A	70	TYR	0	-0.001	0.009	12.138	-1.519	-1.519	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.007	0.002	14.394	0.806	0.806	0.000	0.000	0.000	0.000
43	A	72	ASN	0	0.018	0.010	17.222	-1.153	-1.153	0.000	0.000	0.000	0.000
44	A	73	GLN	0	0.006	-0.026	18.987	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	74	ASP	-1	-0.874	-0.918	21.673	12.279	12.279	0.000	0.000	0.000	0.000
46	A	75	GLY	0	0.041	0.033	21.320	-0.120	-0.120	0.000	0.000	0.000	0.000
47	A	76	MET	0	-0.039	-0.027	16.155	0.046	0.046	0.000	0.000	0.000	0.000
48	A	77	TYR	0	-0.012	-0.016	11.486	0.597	0.597	0.000	0.000	0.000	0.000
49	A	78	SER	0	-0.065	-0.051	9.225	0.374	0.374	0.000	0.000	0.000	0.000
50	A	79	ALA	0	0.014	0.004	7.287	-0.795	-0.795	0.000	0.000	0.000	0.000
51	A	80	ASN	0	-0.043	-0.001	2.465	-18.311	-15.827	1.886	-2.189	-2.183	0.029
52	A	81	LEU	0	0.018	0.012	2.689	0.047	2.429	0.661	-0.980	-2.063	0.003
53	A	82	PHE	0	0.032	0.013	2.718	-5.115	-0.631	3.640	-2.413	-5.712	-0.009
54	A	83	ASP	-1	-0.782	-0.859	3.917	27.428	27.504	0.003	-0.018	-0.061	0.000
55	A	84	GLY	0	-0.028	-0.010	6.653	-0.277	-0.277	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.869	-0.906	10.257	18.699	18.699	0.000	0.000	0.000	0.000
57	A	86	TYR	0	-0.036	-0.040	6.627	1.726	1.726	0.000	0.000	0.000	0.000
58	A	87	GLN	0	-0.049	-0.029	13.290	-1.405	-1.405	0.000	0.000	0.000	0.000
59	A	88	MET	0	-0.006	0.004	12.687	0.650	0.650	0.000	0.000	0.000	0.000
60	A	89	ILE	0	-0.018	-0.002	15.976	-1.169	-1.169	0.000	0.000	0.000	0.000
61	A	90	THR	0	0.092	0.043	17.845	0.844	0.844	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.875	0.952	19.188	-14.875	-14.875	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.026	-0.020	20.679	-0.605	-0.605	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.000	-0.009	24.341	0.113	0.113	0.000	0.000	0.000	0.000
65	A	94	ASN	0	-0.073	-0.056	21.377	0.520	0.520	0.000	0.000	0.000	0.000
66	A	95	GLY	0	0.060	0.024	23.694	0.480	0.480	0.000	0.000	0.000	0.000
67	A	96	PRO	0	-0.046	-0.001	25.252	-0.371	-0.371	0.000	0.000	0.000	0.000
68	A	97	TRP	0	-0.016	-0.029	21.754	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	98	THR	0	-0.001	0.007	28.661	0.040	0.040	0.000	0.000	0.000	0.000
70	A	99	SER	0	-0.026	-0.029	27.976	0.318	0.318	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.897	-0.942	29.032	9.697	9.697	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.029	0.013	28.351	0.227	0.227	0.000	0.000	0.000	0.000
73	A	102	ARG	1	0.761	0.876	21.579	-13.065	-13.065	0.000	0.000	0.000	0.000
74	A	103	ASP	-1	-0.834	-0.909	24.529	12.057	12.057	0.000	0.000	0.000	0.000
75	A	104	THR	0	-0.151	-0.092	20.216	0.619	0.619	0.000	0.000	0.000	0.000
76	A	105	ILE	0	0.037	0.029	18.055	-0.457	-0.457	0.000	0.000	0.000	0.000
77	A	106	ASN	0	-0.016	-0.013	17.351	1.119	1.119	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.004	-0.009	12.224	-0.446	-0.446	0.000	0.000	0.000	0.000
79	A	108	THR	0	-0.010	-0.024	12.138	0.771	0.771	0.000	0.000	0.000	0.000
80	A	109	VAL	0	-0.074	-0.026	6.420	-0.426	-0.426	0.000	0.000	0.000	0.000
81	A	110	ALA	0	-0.002	-0.013	8.838	0.167	0.167	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.034	0.023	6.153	-1.698	-1.698	0.000	0.000	0.000	0.000
83	A	112	ASN	0	-0.025	-0.015	6.802	3.140	3.140	0.000	0.000	0.000	0.000
84	A	113	THR	0	-0.015	-0.007	8.569	-2.367	-2.367	0.000	0.000	0.000	0.000
85	A	114	VAL	0	-0.013	-0.015	10.954	0.722	0.722	0.000	0.000	0.000	0.000
86	A	115	GLN	0	-0.017	-0.014	13.836	-0.706	-0.706	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.765	-0.862	15.715	15.994	15.994	0.000	0.000	0.000	0.000
88	A	117	VAL	0	-0.017	-0.008	17.677	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.795	-0.887	20.462	11.125	11.125	0.000	0.000	0.000	0.000
90	A	119	VAL	0	-0.041	-0.019	23.510	0.172	0.172	0.000	0.000	0.000	0.000
91	A	120	THR	0	0.046	0.016	26.256	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	121	PRO	0	-0.002	-0.002	28.840	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	122	TYR	0	0.022	0.021	30.213	-0.404	-0.404	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.055	-0.061	33.043	-0.305	-0.305	0.000	0.000	0.000	0.000
95	A	124	LEU	0	-0.004	0.001	30.153	0.410	0.410	0.000	0.000	0.000	0.000
96	A	125	VAL	0	-0.021	0.000	33.161	-0.346	-0.346	0.000	0.000	0.000	0.000
97	A	126	ARG	1	0.763	0.852	32.433	-9.117	-9.117	0.000	0.000	0.000	0.000
98	A	127	ASP	-1	-0.826	-0.917	37.188	7.648	7.648	0.000	0.000	0.000	0.000
99	A	128	ALA	0	-0.008	0.009	36.017	-0.161	-0.161	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.057	-0.028	38.057	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	130	MET	0	-0.034	-0.014	37.470	0.043	0.043	0.000	0.000	0.000	0.000
102	A	131	THR	0	-0.059	-0.040	40.791	0.103	0.103	0.000	0.000	0.000	0.000
103	A	132	LEU	0	0.017	-0.002	42.449	0.055	0.055	0.000	0.000	0.000	0.000
104	A	133	GLU	-1	-0.808	-0.876	45.071	6.686	6.686	0.000	0.000	0.000	0.000
105	A	134	GLY	0	-0.012	-0.007	48.584	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	135	ASN	0	0.003	-0.020	47.240	0.241	0.241	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.884	0.930	47.326	-6.151	-6.151	0.000	0.000	0.000	0.000
108	A	137	VAL	0	-0.011	-0.005	41.558	0.085	0.085	0.000	0.000	0.000	0.000
109	A	138	ASN	0	0.018	0.029	45.027	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	139	ALA	0	0.012	0.007	40.791	0.166	0.166	0.000	0.000	0.000	0.000
111	A	140	SER	0	-0.002	0.005	41.890	-0.148	-0.148	0.000	0.000	0.000	0.000
112	A	141	PHE	0	0.020	0.006	38.905	0.238	0.238	0.000	0.000	0.000	0.000
113	A	142	LYS	1	0.883	0.934	40.053	-7.486	-7.486	0.000	0.000	0.000	0.000
114	A	143	VAL	0	0.022	0.022	39.014	0.286	0.286	0.000	0.000	0.000	0.000
115	A	144	GLU	-1	-0.779	-0.872	35.325	8.813	8.813	0.000	0.000	0.000	0.000
116	A	145	LYS	1	0.789	0.876	37.044	-7.135	-7.135	0.000	0.000	0.000	0.000
117	A	146	VAL	0	-0.021	-0.006	32.904	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	147	ALA	0	-0.013	0.000	34.149	-0.165	-0.165	0.000	0.000	0.000	0.000
119	A	148	GLY	0	-0.031	-0.007	36.079	-0.225	-0.225	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.024	-0.003	37.006	0.231	0.231	0.000	0.000	0.000	0.000
121	A	150	GLY	0	0.016	0.010	39.316	-0.149	-0.149	0.000	0.000	0.000	0.000
122	A	151	ILE	0	-0.033	-0.027	38.224	0.246	0.246	0.000	0.000	0.000	0.000
123	A	152	ASP	-1	-0.877	-0.924	37.435	8.094	8.094	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.803	0.877	35.936	-8.458	-8.458	0.000	0.000	0.000	0.000
125	A	154	VAL	0	0.013	0.018	37.910	0.244	0.244	0.000	0.000	0.000	0.000
126	A	155	PHE	0	0.008	-0.010	32.481	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	156	PHE	0	0.004	0.010	36.521	0.194	0.194	0.000	0.000	0.000	0.000
128	A	157	MET	0	-0.064	-0.015	32.705	0.077	0.077	0.000	0.000	0.000	0.000
129	A	158	LEU	0	0.010	0.004	35.715	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	159	SER	0	0.016	-0.001	30.505	0.058	0.058	0.000	0.000	0.000	0.000
131	A	160	THR	0	-0.006	-0.007	32.773	-0.185	-0.185	0.000	0.000	0.000	0.000
132	A	161	THR	0	-0.077	-0.043	28.737	0.195	0.195	0.000	0.000	0.000	0.000
133	A	162	GLN	0	0.021	0.006	24.656	-0.419	-0.419	0.000	0.000	0.000	0.000
134	A	163	PHE	0	0.029	0.015	22.561	0.108	0.108	0.000	0.000	0.000	0.000
135	A	164	VAL	0	-0.012	-0.012	26.833	-0.343	-0.343	0.000	0.000	0.000	0.000
136	A	165	ASN	0	-0.007	-0.017	25.520	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.736	-0.878	28.765	10.937	10.937	0.000	0.000	0.000	0.000
138	A	167	ALA	0	-0.015	0.013	28.178	-0.420	-0.420	0.000	0.000	0.000	0.000
139	A	168	GLU	-1	-0.870	-0.901	24.898	12.721	12.721	0.000	0.000	0.000	0.000
140	A	169	HIS	1	0.917	0.934	29.265	-9.678	-9.678	0.000	0.000	0.000	0.000
141	A	170	ASN	0	-0.009	0.001	32.507	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	171	VAL	0	-0.048	-0.013	34.246	-0.215	-0.215	0.000	0.000	0.000	0.000
143	A	172	ASP	-1	-0.731	-0.832	36.822	7.609	7.609	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.785	0.858	33.470	-8.770	-8.770	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.079	-0.048	37.716	-0.186	-0.186	0.000	0.000	0.000	0.000
146	A	175	ASP	-1	-0.766	-0.866	38.052	8.673	8.673	0.000	0.000	0.000	0.000
147	A	176	GLU	-1	-0.753	-0.827	40.650	6.870	6.870	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.024	-0.020	42.030	0.214	0.214	0.000	0.000	0.000	0.000
149	A	178	ASP	-1	-0.879	-0.915	44.040	6.630	6.630	0.000	0.000	0.000	0.000
150	A	179	ASN	0	-0.041	-0.039	47.250	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.033	0.033	41.534	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	181	ASP	-1	-0.800	-0.889	44.687	7.197	7.197	0.000	0.000	0.000	0.000
153	A	182	ALA	0	-0.011	0.003	46.110	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	183	TYR	0	-0.010	-0.007	44.369	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	184	ASP	-1	-0.792	-0.870	41.873	7.752	7.752	0.000	0.000	0.000	0.000
156	A	185	GLU	-1	-0.878	-0.931	43.594	7.134	7.134	0.000	0.000	0.000	0.000
157	A	186	THR	0	0.043	0.010	40.583	0.136	0.136	0.000	0.000	0.000	0.000
158	A	187	GLY	0	-0.033	-0.011	42.087	-0.180	-0.180	0.000	0.000	0.000	0.000
159	A	188	LYS	1	0.781	0.893	43.876	-6.914	-6.914	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.004	-0.003	43.744	0.179	0.179	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.016	-0.036	42.807	-0.128	-0.128	0.000	0.000	0.000	0.000
162	A	191	THR	0	-0.071	-0.059	44.330	0.062	0.062	0.000	0.000	0.000	0.000
163	A	192	PHE	0	-0.017	0.012	39.273	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	193	ALA	0	-0.009	-0.002	45.140	-0.116	-0.116	0.000	0.000	0.000	0.000
165	A	194	THR	0	-0.062	-0.057	46.380	0.090	0.090	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.833	0.925	42.063	-7.528	-7.528	0.000	0.000	0.000	0.000
167	A	196	ASP	-1	-0.796	-0.880	46.546	6.390	6.390	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.032	-0.055	41.712	0.066	0.066	0.000	0.000	0.000	0.000
169	A	198	THR	0	-0.029	-0.030	46.169	0.057	0.057	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.875	-0.934	48.517	6.428	6.428	0.000	0.000	0.000	0.000
171	A	200	ASN	0	-0.044	-0.009	40.850	0.168	0.168	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.064	0.014	42.844	0.066	0.066	0.000	0.000	0.000	0.000
173	A	202	MET	0	-0.017	0.009	37.013	0.160	0.160	0.000	0.000	0.000	0.000
174	A	203	PHE	0	0.075	0.035	39.762	0.165	0.165	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.005	-0.011	41.492	0.062	0.062	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.109	-0.064	38.986	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.001	0.002	38.345	0.083	0.083	0.000	0.000	0.000	0.000
178	A	207	LEU	0	0.021	0.012	39.464	0.046	0.046	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.910	0.971	42.747	-7.283	-7.283	0.000	0.000	0.000	0.000
180	A	209	ARG	1	0.944	0.971	35.198	-8.939	-8.939	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.009	0.024	39.319	0.056	0.056	0.000	0.000	0.000	0.000
182	A	211	THR	0	-0.083	-0.045	34.831	0.163	0.163	0.000	0.000	0.000	0.000
183	A	212	LEU	0	0.022	0.016	36.326	0.084	0.084	0.000	0.000	0.000	0.000
184	A	213	PHE	0	-0.025	-0.013	31.437	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	214	GLY	0	0.044	0.013	34.417	-0.146	-0.146	0.000	0.000	0.000	0.000
186	A	215	ARG	1	0.738	0.870	26.168	-11.265	-11.265	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.059	0.019	33.759	-0.189	-0.189	0.000	0.000	0.000	0.000
188	A	217	CYS	0	-0.081	-0.026	31.634	0.394	0.394	0.000	0.000	0.000	0.000
189	A	218	ILE	0	0.052	0.035	33.770	-0.356	-0.356	0.000	0.000	0.000	0.000
190	A	219	TRP	0	0.010	-0.003	29.769	0.400	0.400	0.000	0.000	0.000	0.000
191	A	220	PRO	0	0.000	0.006	32.325	-0.322	-0.322	0.000	0.000	0.000	0.000
192	A	221	LYS	1	0.782	0.878	35.034	-7.276	-7.276	0.000	0.000	0.000	0.000
193	A	222	GLY	0	0.026	0.015	35.020	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	223	SER	0	-0.037	-0.022	29.916	0.315	0.315	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.776	-0.869	25.803	12.021	12.021	0.000	0.000	0.000	0.000
196	A	225	GLN	0	-0.036	-0.028	24.878	0.482	0.482	0.000	0.000	0.000	0.000
197	A	226	GLY	0	0.044	0.043	28.365	-0.270	-0.270	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.022	-0.014	28.270	0.464	0.464	0.000	0.000	0.000	0.000
199	A	228	TYR	0	0.002	-0.011	28.097	-0.425	-0.425	0.000	0.000	0.000	0.000
200	A	229	SER	0	0.000	-0.006	30.873	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	230	LYS	1	0.913	0.944	28.479	-10.117	-10.117	0.000	0.000	0.000	0.000
202	A	231	VAL	0	-0.006	0.010	28.070	-0.347	-0.347	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.030	0.022	31.045	-0.084	-0.084	0.000	0.000	0.000	0.000
204	A	233	ARG	1	0.829	0.887	33.434	-9.155	-9.155	0.000	0.000	0.000	0.000
205	A	234	LEU	0	0.038	0.026	35.647	-0.148	-0.148	0.000	0.000	0.000	0.000
206	A	235	LYS	1	0.883	0.955	37.753	-7.420	-7.420	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:30:GLU)