FMO DATABASE

FMODB ID: 66KRZ

Calculation Name: 3H25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H25

Chain ID: A

ChEMBL ID:

UniProt ID: Q52349

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2027765.422347
FMO2-HF: Nuclear repulsion	1953757.426995
FMO2-HF: Total energy	-74007.995352
FMO2-MP2: Total energy	-74223.087642

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:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-58.545	-54.326	0.047	-1.655	-2.61	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.899 / q_NPA : -0.953

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	THR	0	-0.020	-0.019	3.015	-6.445	-3.590	0.026	-1.299	-1.581	0.004
4	A	7	LEU	0	0.008	0.001	3.256	-4.863	-4.168	0.014	-0.153	-0.556	0.000
5	A	8	GLN	0	0.044	0.012	3.724	-3.446	-2.949	0.008	-0.169	-0.336	0.000
6	A	9	ALA	0	-0.033	-0.001	6.179	-3.373	-3.373	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.060	0.032	7.841	-2.109	-2.109	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.032	0.019	8.743	-1.927	-1.927	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.864	0.934	10.164	-22.849	-22.849	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.060	0.037	12.196	-0.444	-0.444	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.012	-0.010	13.015	-1.163	-1.163	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.944	0.978	14.482	-17.257	-17.257	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.053	-0.024	16.198	-0.793	-0.793	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.059	-0.034	17.959	-0.446	-0.446	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.008	-0.001	19.001	-0.661	-0.661	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.060	-0.005	20.694	-0.356	-0.356	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.919	-0.955	20.158	11.993	11.993	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.823	0.899	20.909	-11.445	-11.445	0.000	0.000	0.000	0.000
19	A	22	PHE	0	-0.010	-0.023	17.727	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.855	-0.920	21.061	11.828	11.828	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.048	-0.047	16.018	0.575	0.575	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.032	0.017	19.162	-0.431	-0.431	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.049	-0.039	17.307	0.881	0.881	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.979	0.977	19.548	-12.418	-12.418	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.781	-0.870	20.782	13.301	13.301	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.054	-0.039	21.031	-0.580	-0.580	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.003	-0.003	23.024	-0.371	-0.371	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.025	-0.045	26.258	-0.397	-0.397	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.052	-0.010	26.128	-0.365	-0.365	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.016	-0.012	26.813	0.081	0.081	0.000	0.000	0.000	0.000
31	A	34	MET	0	-0.032	0.012	22.903	0.778	0.778	0.000	0.000	0.000	0.000
32	A	35	MET	0	0.004	0.017	21.625	-0.175	-0.175	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.072	0.030	22.031	0.948	0.948	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.924	0.967	19.788	-14.735	-14.735	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.815	-0.888	21.130	11.649	11.649	0.000	0.000	0.000	0.000
36	A	39	TRP	0	-0.058	-0.036	16.150	0.416	0.416	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.045	0.028	19.713	0.092	0.092	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.058	0.014	16.186	0.802	0.802	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.001	-0.010	14.724	1.158	1.158	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.830	-0.917	14.620	14.875	14.875	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.024	-0.004	13.129	0.883	0.883	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.020	-0.013	8.927	1.454	1.454	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.002	0.033	10.504	1.882	1.882	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.055	-0.030	12.544	0.732	0.732	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.023	-0.010	6.797	0.449	0.449	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.001	-0.011	8.905	1.358	1.358	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.025	0.012	9.822	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.031	0.016	11.047	-0.449	-0.449	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.935	0.966	3.890	-48.566	-48.394	-0.001	-0.034	-0.137	0.000
50	A	53	ARG	1	0.953	0.990	9.944	-19.059	-19.059	0.000	0.000	0.000	0.000
51	A	54	MET	0	0.000	-0.002	13.006	-1.194	-1.194	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.042	0.040	11.250	1.320	1.320	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.025	-0.023	11.882	-0.861	-0.861	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.075	-0.043	13.706	-0.246	-0.246	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.010	0.012	16.480	-0.992	-0.992	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.001	-0.004	16.753	-1.494	-1.494	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.800	-0.887	16.078	16.948	16.948	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.006	0.000	13.264	-0.543	-0.543	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.028	-0.025	16.198	0.235	0.235	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.030	-0.026	15.926	0.359	0.359	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.902	0.948	18.992	-11.814	-11.814	0.000	0.000	0.000	0.000
62	A	65	PRO	0	0.018	0.008	21.979	0.321	0.321	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.043	0.033	23.725	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.788	-0.892	25.447	9.525	9.525	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.036	-0.024	29.087	-0.294	-0.294	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.816	-0.892	24.877	11.605	11.605	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.871	0.931	27.940	-9.342	-9.342	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.064	0.024	26.319	0.128	0.128	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.032	0.010	27.864	-0.370	-0.370	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.058	-0.020	22.041	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.022	0.009	26.709	-0.156	-0.156	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.048	-0.008	22.952	0.288	0.288	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.029	0.021	25.816	-0.391	-0.391	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.838	-0.937	24.196	12.687	12.687	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.943	-0.954	25.073	10.326	10.326	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.054	0.031	25.276	-0.217	-0.217	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.001	-0.005	25.231	0.519	0.519	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.929	-1.016	24.300	12.612	12.612	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.028	-0.005	26.100	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.723	-0.855	28.600	9.738	9.738	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.110	-0.061	23.249	0.073	0.073	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.973	-0.988	27.507	10.648	10.648	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.836	-0.910	29.724	8.888	8.888	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.062	-0.028	27.407	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.749	0.848	23.496	-12.159	-12.159	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.011	0.011	30.137	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.848	-0.894	33.579	8.220	8.220	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.067	-0.016	33.283	-0.183	-0.183	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.801	0.874	31.042	-8.437	-8.437	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.777	-0.893	27.137	10.132	10.132	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.026	0.011	23.348	0.034	0.034	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.067	-0.032	22.274	0.127	0.127	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.048	-0.055	17.278	0.785	0.785	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.002	0.022	18.897	-0.426	-0.426	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.023	-0.029	15.665	1.152	1.152	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.824	-0.918	15.943	15.865	15.865	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.006	-0.003	15.976	1.192	1.192	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.045	0.028	17.259	0.673	0.673	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.026	-0.012	17.194	-0.236	-0.236	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.915	0.959	19.273	-13.377	-13.377	0.000	0.000	0.000	0.000
101	A	104	ASN	0	0.006	0.023	20.852	-1.011	-1.011	0.000	0.000	0.000	0.000
102	A	105	TYR	0	-0.011	-0.020	19.343	1.292	1.292	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.047	0.049	20.069	0.242	0.242	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.001	-0.017	21.317	0.681	0.681	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.036	0.032	20.180	-0.488	-0.488	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.058	0.026	23.949	0.196	0.196	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.899	0.966	25.179	-11.114	-11.114	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.017	0.010	27.393	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.012	-0.010	30.196	-0.282	-0.282	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.881	-0.943	28.700	10.336	10.336	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.030	-0.021	29.141	0.210	0.210	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.022	0.015	31.619	-0.279	-0.279	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.010	0.004	32.814	0.218	0.218	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.050	0.012	33.693	0.083	0.083	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.893	-0.947	34.694	7.511	7.511	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.011	0.001	36.359	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.892	0.937	30.018	-9.764	-9.764	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.006	0.009	33.370	0.171	0.171	0.000	0.000	0.000	0.000
119	A	122	GLN	0	0.000	0.005	35.204	0.012	0.012	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.015	-0.009	33.105	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.018	0.013	31.813	0.069	0.069	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.944	0.977	33.080	-8.003	-8.003	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.060	-0.021	36.032	-0.164	-0.164	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.017	-0.022	30.550	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.014	0.007	32.413	0.113	0.113	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.048	-0.011	33.351	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.835	-0.923	35.203	8.344	8.344	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.039	-0.043	31.674	0.088	0.088	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.942	-0.951	32.247	8.608	8.608	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.011	0.009	29.567	0.202	0.202	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.875	-0.950	29.317	9.616	9.616	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.027	-0.026	31.170	0.064	0.064	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.057	-0.026	31.521	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.011	-0.006	27.651	0.167	0.167	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.026	0.002	29.404	0.212	0.212	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.876	-0.954	30.925	9.484	9.484	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.076	-0.046	30.307	0.366	0.366	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.750	0.873	27.677	-10.049	-10.049	0.000	0.000	0.000	0.000
139	A	142	HIS	0	0.063	0.074	25.841	0.175	0.175	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.103	-0.073	21.374	0.369	0.369	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.038	0.032	21.074	-0.213	-0.213	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.831	0.889	16.531	-15.387	-15.387	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.037	-0.004	12.393	0.040	0.040	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.014	-0.001	11.682	0.745	0.745	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.043	-0.023	7.852	1.127	1.127	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.001	0.003	7.764	3.603	3.603	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.033	-0.012	10.385	-0.833	-0.833	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.024	-0.047	12.417	-0.962	-0.962	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.877	0.926	14.071	-19.177	-19.177	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.867	0.968	18.206	-13.208	-13.208	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.840	-0.932	19.493	13.234	13.234	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.948	0.993	19.710	-10.445	-10.445	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.094	-0.055	15.066	-0.113	-0.113	0.000	0.000	0.000	0.000
154	A	164	PRO	0	0.045	0.039	13.587	1.462	1.462	0.000	0.000	0.000	0.000
155	A	165	TRP	0	-0.006	-0.014	7.204	0.718	0.718	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.024	0.027	11.572	-0.967	-0.967	0.000	0.000	0.000	0.000
157	A	167	LEU	0	-0.058	-0.020	10.418	2.583	2.583	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.024	-0.003	11.987	-1.214	-1.214	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.921	0.979	13.667	-13.098	-13.098	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.844	-0.923	16.329	13.302	13.302	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.016	-0.004	15.448	0.339	0.339	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.891	0.943	17.753	-12.379	-12.379	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.037	0.017	20.455	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	174	LYS	1	0.769	0.936	21.607	-10.585	-10.585	0.000	0.000	0.000	0.000
165	A	175	THR	0	-0.008	-0.022	25.184	0.203	0.203	0.000	0.000	0.000	0.000
166	A	176	ALA	0	-0.009	0.005	28.297	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	177	THR	0	-0.027	-0.040	30.045	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.002	0.003	33.254	-0.273	-0.273	0.000	0.000	0.000	0.000
169	A	179	GLY	0	-0.017	-0.001	32.752	-0.109	-0.109	0.000	0.000	0.000	0.000
170	A	180	PRO	0	0.043	-0.002	33.525	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.007	0.007	36.506	-0.191	-0.191	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.036	0.009	33.618	-0.172	-0.172	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.035	-0.014	35.255	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.034	-0.022	37.801	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	185	GLN	0	-0.005	0.005	40.735	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.034	0.016	38.820	-0.137	-0.137	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.013	0.002	40.861	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	188	GLN	0	0.022	0.014	42.829	-0.155	-0.155	0.000	0.000	0.000	0.000
179	A	189	GLN	0	-0.025	-0.027	42.217	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	190	ILE	0	0.006	0.011	40.290	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.836	-0.910	44.881	6.193	6.193	0.000	0.000	0.000	0.000
182	A	192	GLN	0	-0.031	-0.011	47.979	-0.235	-0.235	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.006	-0.010	47.041	-0.128	-0.128	0.000	0.000	0.000	0.000
184	A	194	GLN	0	-0.035	-0.010	48.087	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.831	0.903	49.918	-6.055	-6.055	0.000	0.000	0.000	0.000
186	A	196	GLN	0	-0.091	-0.030	52.226	-0.197	-0.197	0.000	0.000	0.000	0.000
187	A	197	GLN	0	-0.040	-0.007	53.051	0.144	0.144	0.000	0.000	0.000	0.000
188	A	198	GLU	-1	-0.963	-0.981	54.564	5.381	5.381	0.000	0.000	0.000	0.000

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