FMO DATABASE

FMODB ID: QV8LY

Calculation Name: 3M65-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M65

Chain ID: A

ChEMBL ID:

UniProt ID: P37945

Base Structure: X-ray

Registration Date: 2023-09-20

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2130550.663197
FMO2-HF: Nuclear repulsion	2047534.524765
FMO2-HF: Total energy	-83016.138432
FMO2-MP2: Total energy	-83257.976204

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
10.711	20.914	5.52	-6.548	-9.174	0.06

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.896 / q_NPA : -0.959

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	6	LYS	1	0.859	0.944	2.178	-94.693	-88.508	3.359	-4.639	-4.905	0.051
4	A	7	ARG	1	0.934	0.956	5.469	-28.211	-28.211	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.053	-0.030	9.050	-0.279	-0.279	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.028	-0.001	8.351	0.161	0.161	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.023	0.021	11.832	-0.948	-0.948	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.022	0.005	14.918	0.996	0.996	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.035	-0.021	16.593	-1.006	-1.006	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.027	0.020	18.882	0.417	0.417	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.036	-0.017	19.358	-0.584	-0.584	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.931	0.966	22.672	-11.004	-11.004	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.008	0.010	26.155	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.035	0.019	22.551	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.027	0.019	18.377	0.393	0.393	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.003	0.006	17.039	-0.257	-0.257	0.000	0.000	0.000	0.000
17	A	20	TYR	0	0.019	-0.013	16.440	0.848	0.848	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.014	-0.016	12.463	-0.301	-0.301	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.050	-0.036	14.529	-1.528	-1.528	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.024	0.057	16.406	-0.944	-0.944	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.007	-0.012	18.407	0.834	0.834	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.017	0.017	20.682	-0.717	-0.717	0.000	0.000	0.000	0.000
23	A	26	HIS	0	-0.014	-0.020	22.578	0.396	0.396	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.004	0.007	21.351	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.896	-0.954	25.500	10.614	10.614	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.046	-0.029	23.470	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.038	0.006	26.868	-0.217	-0.217	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.884	0.950	24.386	-12.285	-12.285	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.809	-0.896	26.885	10.564	10.564	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.968	0.989	24.045	-11.834	-11.834	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.076	-0.034	22.450	0.511	0.511	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.010	-0.008	22.489	0.635	0.635	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.049	0.036	23.460	0.380	0.380	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.012	0.024	18.549	0.521	0.521	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.028	-0.026	18.844	0.888	0.888	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.902	-0.974	19.975	12.506	12.506	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.037	0.021	17.817	-0.555	-0.555	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.034	0.021	15.764	0.684	0.684	0.000	0.000	0.000	0.000
39	A	42	MET	0	-0.096	-0.066	16.724	1.039	1.039	0.000	0.000	0.000	0.000
40	A	43	MET	0	-0.063	-0.003	19.232	-0.548	-0.548	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.056	-0.035	14.717	0.140	0.140	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.872	-0.937	10.159	27.215	27.215	0.000	0.000	0.000	0.000
43	A	46	HIS	1	0.782	0.886	12.953	-17.679	-17.679	0.000	0.000	0.000	0.000
44	A	47	MET	0	-0.037	-0.001	9.310	-0.246	-0.246	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.044	0.018	12.482	-1.045	-1.045	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.018	-0.004	10.778	1.910	1.910	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.018	0.010	13.200	-1.490	-1.490	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.034	0.019	15.509	0.855	0.855	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.042	-0.020	17.383	-0.404	-0.404	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.039	0.013	20.772	0.351	0.351	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.054	-0.038	21.490	0.366	0.366	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.829	-0.924	24.854	10.653	10.653	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.073	-0.052	28.228	0.095	0.095	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.051	-0.040	29.478	0.036	0.036	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.017	0.044	28.429	-0.302	-0.302	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.909	-0.968	29.183	9.991	9.991	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-1.003	-1.016	27.226	10.636	10.636	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.082	-0.027	23.824	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.069	0.040	23.885	0.342	0.342	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.963	-1.005	16.544	16.236	16.236	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.937	-0.964	20.399	12.283	12.283	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.853	-0.927	22.772	11.021	11.021	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.101	-0.035	18.515	0.020	0.020	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.020	0.015	17.489	0.034	0.034	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.057	0.021	13.700	0.617	0.617	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.027	-0.010	11.758	1.592	1.592	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.015	0.004	12.233	-1.459	-1.459	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.045	-0.037	11.801	1.993	1.993	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.002	0.017	6.109	2.071	2.071	0.000	0.000	0.000	0.000
70	A	73	THR	0	0.025	-0.021	10.273	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.940	0.976	12.397	-22.907	-22.907	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.004	0.010	13.863	-1.294	-1.294	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.851	0.919	16.559	-18.189	-18.189	0.000	0.000	0.000	0.000
74	A	77	GLN	0	-0.002	-0.001	19.083	-0.307	-0.307	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.019	0.020	22.197	0.264	0.264	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.043	-0.009	24.038	-0.265	-0.265	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.925	0.987	27.784	-10.727	-10.727	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.004	-0.003	29.764	-0.314	-0.314	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.014	-0.021	32.818	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.026	-0.002	34.352	0.152	0.152	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.041	0.030	32.930	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.000	0.015	30.124	0.339	0.339	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.040	-0.019	24.913	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.977	1.004	27.307	-10.988	-10.988	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.031	-0.025	20.812	0.083	0.083	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.016	0.005	21.468	-0.205	-0.205	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.003	-0.014	17.620	0.694	0.694	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.870	-0.954	15.185	20.015	20.015	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.024	0.026	14.355	1.523	1.523	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.068	-0.023	9.443	0.594	0.594	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.998	0.991	5.100	-50.150	-50.058	-0.001	0.000	-0.090	0.000
92	A	95	ARG	1	1.018	1.016	9.374	-22.605	-22.605	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.025	-0.015	7.216	3.973	3.973	0.000	0.000	0.000	0.000
94	A	97	HIS	0	0.009	-0.002	6.610	-3.527	-3.527	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.015	0.007	8.702	1.996	1.996	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.045	-0.020	8.097	-0.622	-0.622	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.845	0.904	10.718	-19.008	-19.008	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.069	0.052	13.525	1.138	1.138	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.028	-0.007	14.121	-1.331	-1.331	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.865	-0.942	17.888	12.743	12.743	0.000	0.000	0.000	0.000
101	A	104	HIS	0	-0.076	-0.035	18.636	0.331	0.331	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.955	-0.986	22.551	10.423	10.423	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.811	-0.905	24.427	11.428	11.428	0.000	0.000	0.000	0.000
104	A	107	TYR	0	-0.086	-0.071	17.710	0.544	0.544	0.000	0.000	0.000	0.000
105	A	108	THR	0	0.010	0.014	18.022	-0.268	-0.268	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.015	0.001	14.898	1.033	1.033	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.013	0.004	11.600	-0.552	-0.552	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.849	-0.909	9.650	25.387	25.387	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.022	0.006	6.209	-0.780	-0.780	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.016	-0.016	3.504	0.061	0.654	0.006	-0.228	-0.371	0.001
111	A	114	LEU	0	-0.046	-0.034	2.277	-5.526	-2.770	2.152	-1.435	-3.473	0.010
112	A	115	ILE	0	-0.034	-0.013	3.637	-1.714	-1.137	0.004	-0.246	-0.335	-0.002
113	A	116	HIS	0	-0.099	-0.044	6.358	1.815	1.815	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.901	-0.901	8.040	24.764	24.764	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.901	-1.030	10.965	25.152	25.152	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-1.035	-0.985	13.358	17.498	17.498	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.036	0.013	16.347	-0.920	-0.920	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.805	0.912	17.328	-13.100	-13.100	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.886	-0.930	19.845	13.908	13.908	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.039	-0.037	22.896	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.930	-0.972	25.208	11.436	11.436	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.718	-0.857	20.487	14.557	14.557	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.933	-0.980	23.989	11.705	11.705	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.083	-0.046	26.466	-0.407	-0.407	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.070	0.027	24.835	-0.356	-0.356	0.000	0.000	0.000	0.000
126	A	129	MET	0	-0.008	0.003	23.603	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.899	0.961	26.879	-10.144	-10.144	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.005	-0.002	30.206	-0.391	-0.391	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.010	-0.003	25.212	-0.248	-0.248	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.015	-0.017	28.400	-0.214	-0.214	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.894	-0.933	31.001	8.384	8.384	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.021	-0.018	32.404	-0.224	-0.224	0.000	0.000	0.000	0.000
133	A	136	PHE	0	0.017	0.013	30.823	-0.193	-0.193	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.869	-0.939	32.962	8.371	8.371	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.066	-0.044	35.829	-0.341	-0.341	0.000	0.000	0.000	0.000
136	A	139	TYR	0	0.010	0.009	33.826	-0.201	-0.201	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.026	0.016	33.395	-0.226	-0.226	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.854	0.924	37.526	-8.031	-8.031	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.009	-0.010	40.294	-0.259	-0.259	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.029	0.020	38.589	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.933	0.975	41.237	-7.620	-7.620	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.866	0.925	43.143	-6.836	-6.836	0.000	0.000	0.000	0.000
143	A	146	ILE	0	0.051	0.024	43.344	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.022	-0.006	43.979	-0.165	-0.165	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.003	0.001	46.094	-0.122	-0.122	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.891	-0.950	48.820	6.324	6.324	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.020	0.000	48.486	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.018	-0.015	49.833	-0.108	-0.108	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.012	-0.011	51.514	-0.109	-0.109	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.002	0.009	53.944	-0.117	-0.117	0.000	0.000	0.000	0.000
151	A	154	VAL	0	-0.012	-0.029	52.503	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.059	-0.027	55.196	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.946	-0.948	57.235	5.298	5.298	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.122	-0.052	56.604	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.896	-0.949	60.498	5.039	5.039	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.921	-0.962	62.496	5.079	5.079	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.031	0.011	60.294	0.099	0.099	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.034	-0.014	58.734	0.103	0.103	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.936	0.975	57.964	-5.272	-5.272	0.000	0.000	0.000	0.000
160	A	163	MET	0	0.025	0.014	55.650	0.114	0.114	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.015	-0.013	54.255	0.133	0.133	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.853	-0.927	52.965	5.864	5.864	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.043	-0.019	52.243	0.136	0.136	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.035	0.019	49.603	0.136	0.136	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.028	0.016	48.533	0.180	0.180	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.140	-0.078	47.440	0.155	0.155	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.007	-0.009	46.503	0.181	0.181	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.009	0.017	44.142	0.181	0.181	0.000	0.000	0.000	0.000
169	A	172	PRO	0	-0.036	-0.011	38.951	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.023	0.026	40.152	0.121	0.121	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.968	0.963	37.547	-8.222	-8.222	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.080	0.019	41.272	-0.149	-0.149	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.927	0.969	40.730	-7.795	-7.795	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.853	-0.919	42.884	7.281	7.281	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.896	0.958	44.231	-7.225	-7.225	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.075	-0.034	47.688	-0.096	-0.096	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.823	-0.911	48.759	6.224	6.224	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.044	-0.018	49.612	-0.154	-0.154	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.022	-0.009	52.076	-0.144	-0.144	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.927	-0.964	52.528	5.939	5.939	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.045	-0.001	54.017	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.008	-0.007	56.509	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.891	-0.945	60.062	5.159	5.159	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.054	0.010	59.264	0.089	0.089	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.949	0.972	58.919	-5.194	-5.194	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.895	-0.937	56.983	5.584	5.584	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.802	0.926	54.814	-5.483	-5.483	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.016	-0.021	53.984	0.115	0.115	0.000	0.000	0.000	0.000
189	A	192	ASN	0	-0.053	-0.028	53.736	0.148	0.148	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.900	0.960	50.727	-6.011	-6.011	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.005	0.001	49.470	0.164	0.164	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.012	-0.008	48.900	0.142	0.142	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.900	-0.957	48.095	6.592	6.592	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.040	-0.030	44.828	0.186	0.186	0.000	0.000	0.000	0.000
195	A	198	ILE	0	-0.009	-0.001	44.166	0.194	0.194	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.039	-0.028	44.058	0.249	0.249	0.000	0.000	0.000	0.000
197	A	200	ASN	0	0.046	0.037	41.249	0.139	0.139	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.928	-0.971	39.809	8.265	8.265	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.854	0.939	39.391	-7.079	-7.079	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.883	-0.963	39.469	8.039	8.039	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.032	-0.018	34.594	0.263	0.263	0.000	0.000	0.000	0.000
202	A	205	LEU	0	0.005	-0.001	34.704	0.296	0.296	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-1.029	-1.011	34.703	8.403	8.403	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.030	-0.008	31.856	0.233	0.233	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-1.026	-0.983	30.339	10.524	10.524	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.875	0.931	30.335	-9.131	-9.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)