FMO DATABASE

FMODB ID: 17JGZ

Calculation Name: 2C08-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C08

Chain ID: A

ChEMBL ID:

UniProt ID: O35179

Base Structure: X-ray

Registration Date: 2023-06-21

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2007878.62564
FMO2-HF: Nuclear repulsion	1924056.982676
FMO2-HF: Total energy	-83821.642964
FMO2-MP2: Total energy	-84063.373907

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:GLU)

Summations of interaction energy for fragment #1(A:25: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.
4.37	6.872	2.472	-2.377	-2.598	0.01

Interaction energy analysis for fragmet #1(A:25: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 : -0.994

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	THR	0	0.028	0.021	3.816	0.175	2.506	-0.029	-1.280	-1.022	0.001
4	A	28	LYS	1	0.856	0.925	1.922	-63.414	-63.243	2.501	-1.097	-1.576	0.009
5	A	29	LEU	0	0.016	0.020	7.170	-1.296	-1.296	0.000	0.000	0.000	0.000
6	A	30	ASP	-1	-0.833	-0.928	10.635	18.698	18.698	0.000	0.000	0.000	0.000
7	A	31	ASP	-1	-0.897	-0.963	12.873	20.210	20.210	0.000	0.000	0.000	0.000
8	A	32	ASP	-1	-0.909	-0.936	14.594	14.080	14.080	0.000	0.000	0.000	0.000
9	A	33	PHE	0	-0.002	0.005	13.729	-0.217	-0.217	0.000	0.000	0.000	0.000
10	A	34	LYS	1	0.928	0.954	7.425	-27.505	-27.505	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.774	-0.859	14.099	14.045	14.045	0.000	0.000	0.000	0.000
12	A	36	MET	0	-0.018	-0.003	17.386	-0.644	-0.644	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.892	-0.964	13.623	18.712	18.712	0.000	0.000	0.000	0.000
14	A	38	ARG	1	0.784	0.866	16.609	-14.848	-14.848	0.000	0.000	0.000	0.000
15	A	39	LYS	1	0.931	0.965	17.991	-12.508	-12.508	0.000	0.000	0.000	0.000
16	A	40	VAL	0	0.053	0.038	19.786	-0.621	-0.621	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.838	-0.901	18.850	14.142	14.142	0.000	0.000	0.000	0.000
18	A	42	VAL	0	-0.089	-0.053	20.961	-0.501	-0.501	0.000	0.000	0.000	0.000
19	A	43	THR	0	-0.006	-0.009	23.246	-0.571	-0.571	0.000	0.000	0.000	0.000
20	A	44	SER	0	0.000	0.007	23.641	-0.593	-0.593	0.000	0.000	0.000	0.000
21	A	45	ARG	1	0.851	0.901	20.378	-13.779	-13.779	0.000	0.000	0.000	0.000
22	A	46	ALA	0	-0.025	0.001	25.787	-0.391	-0.391	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.041	0.026	28.571	-0.380	-0.380	0.000	0.000	0.000	0.000
24	A	48	MET	0	0.018	0.015	28.458	-0.447	-0.447	0.000	0.000	0.000	0.000
25	A	49	GLU	-1	-0.875	-0.927	29.468	9.622	9.622	0.000	0.000	0.000	0.000
26	A	50	ILE	0	0.024	0.013	31.403	-0.352	-0.352	0.000	0.000	0.000	0.000
27	A	51	MET	0	-0.013	0.041	33.114	-0.422	-0.422	0.000	0.000	0.000	0.000
28	A	52	THR	0	-0.037	-0.036	33.110	-0.264	-0.264	0.000	0.000	0.000	0.000
29	A	53	LYS	1	0.881	0.910	32.892	-9.321	-9.321	0.000	0.000	0.000	0.000
30	A	54	THR	0	-0.009	-0.017	37.295	-0.257	-0.257	0.000	0.000	0.000	0.000
31	A	55	ILE	0	-0.035	-0.020	37.851	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	56	GLU	-1	-0.992	-1.008	37.431	7.991	7.991	0.000	0.000	0.000	0.000
33	A	57	TYR	0	-0.029	-0.007	41.152	-0.183	-0.183	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.050	-0.018	43.042	-0.174	-0.174	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.067	-0.036	44.365	-0.209	-0.209	0.000	0.000	0.000	0.000
36	A	60	PRO	0	0.052	0.031	44.450	0.130	0.130	0.000	0.000	0.000	0.000
37	A	61	ASN	0	0.002	-0.008	45.322	0.093	0.093	0.000	0.000	0.000	0.000
38	A	62	PRO	0	-0.005	-0.023	42.789	0.015	0.015	0.000	0.000	0.000	0.000
39	A	63	ALA	0	-0.072	-0.025	44.514	0.049	0.049	0.000	0.000	0.000	0.000
40	A	64	SER	0	0.013	0.010	46.932	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	65	ARG	1	0.937	0.982	40.110	-7.423	-7.423	0.000	0.000	0.000	0.000
42	A	66	ALA	0	-0.027	-0.009	43.844	0.145	0.145	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.985	1.010	42.731	-6.941	-6.941	0.000	0.000	0.000	0.000
44	A	87	PRO	0	0.011	-0.001	52.254	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	88	GLN	0	-0.019	-0.005	51.470	0.118	0.118	0.000	0.000	0.000	0.000
46	A	89	ALA	0	0.011	0.007	53.757	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.853	-0.935	54.301	5.676	5.676	0.000	0.000	0.000	0.000
48	A	91	ALA	0	0.048	0.022	57.551	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	92	LEU	0	-0.004	-0.002	56.403	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.027	-0.009	59.649	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	94	ALA	0	0.044	0.014	61.479	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	95	GLU	-1	-0.964	-0.974	63.097	4.870	4.870	0.000	0.000	0.000	0.000
53	A	96	ALA	0	-0.021	-0.013	64.047	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	97	MET	0	-0.029	-0.009	64.283	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.023	0.015	67.057	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	99	LYS	1	0.887	0.954	67.962	-4.725	-4.725	0.000	0.000	0.000	0.000
57	A	100	PHE	0	0.004	-0.015	67.532	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	101	GLY	0	0.021	0.026	71.492	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.898	0.939	70.442	-4.488	-4.488	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-1.014	-1.004	73.803	4.239	4.239	0.000	0.000	0.000	0.000
61	A	104	LEU	0	-0.057	-0.027	75.156	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	105	GLY	0	-0.007	0.008	77.444	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	106	ASP	-1	-0.970	-1.018	79.176	3.912	3.912	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.928	-0.944	81.476	3.739	3.739	0.000	0.000	0.000	0.000
65	A	108	CYS	0	-0.085	-0.018	79.373	0.011	0.011	0.000	0.000	0.000	0.000
66	A	109	ASN	0	0.054	0.011	78.448	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	110	PHE	0	-0.008	-0.020	70.973	0.041	0.041	0.000	0.000	0.000	0.000
68	A	111	GLY	0	0.097	0.050	74.166	0.060	0.060	0.000	0.000	0.000	0.000
69	A	112	PRO	0	0.018	0.005	74.220	0.071	0.071	0.000	0.000	0.000	0.000
70	A	113	ALA	0	0.015	0.015	72.916	0.047	0.047	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.059	-0.020	69.185	0.081	0.081	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.020	0.010	69.630	0.071	0.071	0.000	0.000	0.000	0.000
73	A	116	GLU	-1	-0.899	-0.963	70.108	4.326	4.326	0.000	0.000	0.000	0.000
74	A	117	VAL	0	-0.002	-0.010	65.794	0.065	0.065	0.000	0.000	0.000	0.000
75	A	118	GLY	0	0.054	0.017	65.797	0.091	0.091	0.000	0.000	0.000	0.000
76	A	119	GLU	-1	-0.866	-0.925	65.263	4.672	4.672	0.000	0.000	0.000	0.000
77	A	120	ALA	0	0.000	0.010	64.791	0.070	0.070	0.000	0.000	0.000	0.000
78	A	121	MET	0	-0.045	-0.016	58.834	0.103	0.103	0.000	0.000	0.000	0.000
79	A	122	ARG	1	0.827	0.898	60.743	-4.725	-4.725	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.894	-0.950	61.033	4.906	4.906	0.000	0.000	0.000	0.000
81	A	124	LEU	0	-0.016	-0.021	57.696	0.097	0.097	0.000	0.000	0.000	0.000
82	A	125	SER	0	0.016	0.004	56.918	0.124	0.124	0.000	0.000	0.000	0.000
83	A	126	GLU	-1	-0.924	-0.950	56.252	5.167	5.167	0.000	0.000	0.000	0.000
84	A	127	VAL	0	-0.010	-0.002	55.284	0.100	0.100	0.000	0.000	0.000	0.000
85	A	128	LYS	1	0.843	0.952	48.483	-6.182	-6.182	0.000	0.000	0.000	0.000
86	A	129	ASP	-1	-0.867	-0.935	51.826	5.854	5.854	0.000	0.000	0.000	0.000
87	A	130	SER	0	-0.099	-0.069	51.780	0.119	0.119	0.000	0.000	0.000	0.000
88	A	131	LEU	0	0.037	0.019	48.055	0.113	0.113	0.000	0.000	0.000	0.000
89	A	132	ASP	-1	-0.829	-0.925	47.541	6.571	6.571	0.000	0.000	0.000	0.000
90	A	133	MET	0	-0.070	-0.045	46.984	0.197	0.197	0.000	0.000	0.000	0.000
91	A	134	GLU	-1	-0.887	-0.947	47.588	6.348	6.348	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.000	-0.002	42.857	0.168	0.168	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.792	0.869	42.003	-6.999	-6.999	0.000	0.000	0.000	0.000
94	A	137	GLN	0	-0.028	-0.012	42.621	0.093	0.093	0.000	0.000	0.000	0.000
95	A	138	ASN	0	0.019	-0.003	43.343	0.116	0.116	0.000	0.000	0.000	0.000
96	A	139	PHE	0	-0.017	-0.006	37.106	0.120	0.120	0.000	0.000	0.000	0.000
97	A	140	ILE	0	-0.034	-0.020	38.376	0.201	0.201	0.000	0.000	0.000	0.000
98	A	141	ASP	-1	-0.795	-0.882	37.529	7.569	7.569	0.000	0.000	0.000	0.000
99	A	142	PRO	0	-0.022	-0.001	37.506	0.210	0.210	0.000	0.000	0.000	0.000
100	A	143	LEU	0	0.047	0.032	33.221	0.254	0.254	0.000	0.000	0.000	0.000
101	A	144	GLN	0	-0.022	-0.016	32.944	0.254	0.254	0.000	0.000	0.000	0.000
102	A	145	ASN	0	-0.041	-0.034	33.154	0.157	0.157	0.000	0.000	0.000	0.000
103	A	146	LEU	0	-0.004	0.004	30.100	0.168	0.168	0.000	0.000	0.000	0.000
104	A	147	HIS	0	-0.022	-0.021	26.594	0.454	0.454	0.000	0.000	0.000	0.000
105	A	148	ASP	-1	-0.932	-0.967	28.614	9.452	9.452	0.000	0.000	0.000	0.000
106	A	149	LYS	1	0.879	0.930	29.247	-8.282	-8.282	0.000	0.000	0.000	0.000
107	A	150	ASP	-1	-0.779	-0.892	28.840	9.791	9.791	0.000	0.000	0.000	0.000
108	A	151	LEU	0	0.035	0.034	24.856	0.498	0.498	0.000	0.000	0.000	0.000
109	A	152	ARG	1	0.949	0.987	24.407	-9.821	-9.821	0.000	0.000	0.000	0.000
110	A	153	GLU	-1	-0.985	-0.991	24.590	11.034	11.034	0.000	0.000	0.000	0.000
111	A	154	ILE	0	0.059	0.025	21.196	0.523	0.523	0.000	0.000	0.000	0.000
112	A	155	GLN	0	-0.007	0.001	20.284	0.332	0.332	0.000	0.000	0.000	0.000
113	A	156	HIS	0	-0.077	-0.041	19.806	0.841	0.841	0.000	0.000	0.000	0.000
114	A	157	HIS	0	-0.002	-0.008	20.370	0.913	0.913	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.046	0.029	15.724	0.613	0.613	0.000	0.000	0.000	0.000
116	A	159	LYS	1	0.925	0.975	15.838	-13.351	-13.351	0.000	0.000	0.000	0.000
117	A	160	LYS	1	0.903	0.944	16.180	-12.277	-12.277	0.000	0.000	0.000	0.000
118	A	161	LEU	0	0.024	0.017	13.902	0.527	0.527	0.000	0.000	0.000	0.000
119	A	162	GLU	-1	-0.804	-0.883	9.427	27.098	27.098	0.000	0.000	0.000	0.000
120	A	163	GLY	0	-0.028	-0.019	12.037	1.193	1.193	0.000	0.000	0.000	0.000
121	A	164	ARG	1	0.870	0.924	13.518	-13.717	-13.717	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.851	0.952	5.700	-29.609	-29.609	0.000	0.000	0.000	0.000
123	A	166	LEU	0	-0.024	-0.012	7.569	1.304	1.304	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.918	-0.962	9.957	18.410	18.410	0.000	0.000	0.000	0.000
125	A	168	PHE	0	0.031	0.010	9.981	-0.313	-0.313	0.000	0.000	0.000	0.000
126	A	169	ASP	-1	-0.796	-0.913	6.460	32.596	32.596	0.000	0.000	0.000	0.000
127	A	170	TYR	0	-0.091	-0.052	8.389	0.314	0.314	0.000	0.000	0.000	0.000
128	A	171	LYS	1	0.873	0.916	10.438	-16.102	-16.102	0.000	0.000	0.000	0.000
129	A	172	LYS	1	0.913	0.970	9.291	-21.971	-21.971	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.953	0.957	6.999	-29.865	-29.865	0.000	0.000	0.000	0.000
131	A	174	ARG	1	0.830	0.931	10.236	-18.186	-18.186	0.000	0.000	0.000	0.000
132	A	175	GLN	0	0.102	0.064	13.378	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	176	GLY	0	-0.006	-0.009	15.200	-0.807	-0.807	0.000	0.000	0.000	0.000
134	A	177	LYS	1	0.893	0.936	17.567	-15.737	-15.737	0.000	0.000	0.000	0.000
135	A	178	ILE	0	-0.016	0.012	16.248	-0.504	-0.504	0.000	0.000	0.000	0.000
136	A	179	PRO	0	0.026	0.021	20.053	0.103	0.103	0.000	0.000	0.000	0.000
137	A	180	ASP	-1	-0.844	-0.931	20.009	13.622	13.622	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.836	-0.902	20.317	11.929	11.929	0.000	0.000	0.000	0.000
139	A	182	GLU	-1	-0.905	-0.953	19.154	14.193	14.193	0.000	0.000	0.000	0.000
140	A	183	LEU	0	-0.015	-0.004	13.491	0.527	0.527	0.000	0.000	0.000	0.000
141	A	184	ARG	1	0.890	0.949	16.883	-11.700	-11.700	0.000	0.000	0.000	0.000
142	A	185	GLN	0	-0.053	-0.050	19.172	0.259	0.259	0.000	0.000	0.000	0.000
143	A	186	ALA	0	-0.069	-0.025	15.242	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	187	LEU	0	0.000	-0.002	13.913	0.503	0.503	0.000	0.000	0.000	0.000
145	A	188	GLU	-1	-0.870	-0.931	16.206	12.196	12.196	0.000	0.000	0.000	0.000
146	A	189	LYS	1	0.923	0.958	18.348	-13.571	-13.571	0.000	0.000	0.000	0.000
147	A	190	PHE	0	-0.020	-0.020	12.278	0.174	0.174	0.000	0.000	0.000	0.000
148	A	191	ASP	-1	-0.857	-0.932	16.239	16.335	16.335	0.000	0.000	0.000	0.000
149	A	192	GLU	-1	-0.922	-0.957	18.149	12.060	12.060	0.000	0.000	0.000	0.000
150	A	193	SER	0	-0.063	-0.058	18.008	-0.247	-0.247	0.000	0.000	0.000	0.000
151	A	194	LYS	1	0.930	0.983	14.530	-16.622	-16.622	0.000	0.000	0.000	0.000
152	A	195	GLU	-1	-0.914	-0.950	17.751	12.115	12.115	0.000	0.000	0.000	0.000
153	A	196	ILE	0	-0.060	-0.025	21.261	-0.382	-0.382	0.000	0.000	0.000	0.000
154	A	197	ALA	0	-0.026	-0.020	18.417	-0.370	-0.370	0.000	0.000	0.000	0.000
155	A	198	GLU	-1	-0.830	-0.933	18.268	14.607	14.607	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.006	0.014	20.938	-0.503	-0.503	0.000	0.000	0.000	0.000
157	A	200	SER	0	0.005	0.017	23.008	-0.234	-0.234	0.000	0.000	0.000	0.000
158	A	201	MET	0	-0.033	-0.012	17.533	-0.184	-0.184	0.000	0.000	0.000	0.000
159	A	202	PHE	0	0.010	0.007	23.257	-0.195	-0.195	0.000	0.000	0.000	0.000
160	A	203	ASN	0	-0.053	-0.065	25.200	-0.608	-0.608	0.000	0.000	0.000	0.000
161	A	204	LEU	0	0.003	0.013	25.447	-0.282	-0.282	0.000	0.000	0.000	0.000
162	A	205	LEU	0	-0.079	-0.066	22.434	-0.176	-0.176	0.000	0.000	0.000	0.000
163	A	206	GLU	-1	-0.938	-0.950	26.860	9.377	9.377	0.000	0.000	0.000	0.000
164	A	207	MET	0	-0.037	0.009	29.791	-0.304	-0.304	0.000	0.000	0.000	0.000
165	A	208	ASP	-1	-0.888	-0.950	30.051	9.684	9.684	0.000	0.000	0.000	0.000
166	A	209	ILE	0	-0.032	-0.018	32.704	-0.251	-0.251	0.000	0.000	0.000	0.000
167	A	210	GLU	-1	-0.899	-0.967	35.177	8.159	8.159	0.000	0.000	0.000	0.000
168	A	211	GLN	0	0.033	0.028	31.487	-0.229	-0.229	0.000	0.000	0.000	0.000
169	A	212	VAL	0	-0.029	-0.023	34.991	-0.196	-0.196	0.000	0.000	0.000	0.000
170	A	213	SER	0	-0.035	-0.010	37.323	-0.283	-0.283	0.000	0.000	0.000	0.000
171	A	214	GLN	0	0.049	0.017	35.923	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	215	LEU	0	-0.041	-0.018	35.654	-0.170	-0.170	0.000	0.000	0.000	0.000
173	A	216	SER	0	-0.034	-0.016	39.626	-0.234	-0.234	0.000	0.000	0.000	0.000
174	A	217	ALA	0	0.031	0.013	42.478	-0.189	-0.189	0.000	0.000	0.000	0.000
175	A	218	LEU	0	-0.022	-0.002	40.192	-0.162	-0.162	0.000	0.000	0.000	0.000
176	A	219	VAL	0	-0.007	-0.013	42.711	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	220	GLN	0	-0.058	-0.020	45.307	-0.283	-0.283	0.000	0.000	0.000	0.000
178	A	221	ALA	0	0.084	0.056	47.010	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	222	GLN	0	-0.056	-0.041	44.423	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	223	LEU	0	-0.030	-0.016	48.784	-0.169	-0.169	0.000	0.000	0.000	0.000
181	A	224	GLU	-1	-0.900	-0.954	51.173	5.465	5.465	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.016	0.009	51.574	-0.115	-0.115	0.000	0.000	0.000	0.000
183	A	226	HIS	0	-0.021	-0.025	49.924	-0.200	-0.200	0.000	0.000	0.000	0.000
184	A	227	LYS	1	0.918	0.969	54.442	-5.725	-5.725	0.000	0.000	0.000	0.000
185	A	228	GLN	0	0.043	0.029	56.990	-0.087	-0.087	0.000	0.000	0.000	0.000
186	A	229	ALA	0	-0.006	-0.003	56.722	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	230	VAL	0	-0.012	-0.009	57.791	-0.106	-0.106	0.000	0.000	0.000	0.000
188	A	231	GLN	0	0.003	-0.003	60.217	-0.131	-0.131	0.000	0.000	0.000	0.000
189	A	232	ILE	0	0.013	0.021	61.466	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	233	LEU	0	-0.003	-0.009	59.550	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	234	GLN	0	0.002	0.015	63.749	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	235	GLN	0	0.002	0.006	65.987	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	236	VAL	0	-0.007	-0.014	66.053	-0.092	-0.092	0.000	0.000	0.000	0.000
194	A	237	THR	0	-0.029	-0.020	66.171	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	238	VAL	0	-0.018	-0.011	68.777	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	239	ARG	1	0.956	0.985	71.683	-4.347	-4.347	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.003	-0.003	69.232	-0.071	-0.071	0.000	0.000	0.000	0.000
198	A	241	GLU	-1	-0.943	-0.974	71.242	4.360	4.360	0.000	0.000	0.000	0.000
199	A	242	GLU	-1	-0.983	-0.995	74.216	3.982	3.982	0.000	0.000	0.000	0.000
200	A	243	ARG	1	0.934	0.970	75.826	-4.184	-4.184	0.000	0.000	0.000	0.000
201	A	244	ILE	0	-0.059	-0.031	73.450	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	245	ARG	1	0.890	0.939	77.356	-4.121	-4.121	0.000	0.000	0.000	0.000
203	A	246	GLN	0	-0.082	-0.028	80.298	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	247	ALA	0	-0.032	0.002	80.910	-0.048	-0.048	0.000	0.000	0.000	0.000

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