FMO DATABASE

FMODB ID: N921Q

Calculation Name: 3GW4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GW4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RRX4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1994974.172209
FMO2-HF: Nuclear repulsion	1919279.835964
FMO2-HF: Total energy	-75694.336245
FMO2-MP2: Total energy	-75913.857136

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:8:ASP)

Summations of interaction energy for fragment #1(A:8: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.
88.588	93.278	1.117	-2.431	-3.374	0.015

Interaction energy analysis for fragmet #1(A:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.954

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	10	ALA	0	0.022	0.008	3.657	-7.778	-5.528	-0.013	-1.055	-1.181	0.004
4	A	11	LEU	0	-0.059	-0.030	2.398	-10.504	-8.251	1.131	-1.314	-2.070	0.011
5	A	12	ALA	0	0.058	0.027	4.624	-5.828	-5.641	-0.001	-0.062	-0.123	0.000
6	A	13	GLU	-1	-0.749	-0.853	6.523	20.821	20.821	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.960	0.970	8.407	-28.477	-28.477	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.034	-0.005	7.550	-0.879	-0.879	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.059	0.014	10.572	-2.029	-2.029	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.035	-0.022	12.496	-1.555	-1.555	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.049	-0.014	13.928	-1.344	-1.344	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.023	-0.015	14.075	-1.164	-1.164	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.003	0.009	16.896	-0.942	-0.942	0.000	0.000	0.000	0.000
14	A	21	ALA	0	-0.038	-0.006	18.767	-0.752	-0.752	0.000	0.000	0.000	0.000
15	A	22	HIS	0	0.001	0.014	19.982	-1.208	-1.208	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.031	0.005	22.669	0.235	0.235	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.026	-0.010	24.599	0.031	0.031	0.000	0.000	0.000	0.000
18	A	25	THR	0	-0.010	-0.029	19.163	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	26	ALA	0	-0.015	0.006	19.554	0.697	0.697	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.018	-0.024	19.946	0.418	0.418	0.000	0.000	0.000	0.000
21	A	28	GLY	0	0.021	0.016	18.220	0.186	0.186	0.000	0.000	0.000	0.000
22	A	29	ALA	0	-0.008	0.000	15.475	1.018	1.018	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.944	0.980	15.328	-13.167	-13.167	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.018	0.022	14.752	0.443	0.443	0.000	0.000	0.000	0.000
25	A	32	MET	0	0.013	0.009	10.709	1.110	1.110	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.021	-0.019	11.634	1.443	1.443	0.000	0.000	0.000	0.000
27	A	34	GLY	0	0.025	0.023	13.031	0.419	0.419	0.000	0.000	0.000	0.000
28	A	35	TYR	0	0.035	0.004	11.056	0.077	0.077	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.037	-0.015	7.502	1.418	1.418	0.000	0.000	0.000	0.000
30	A	37	TYR	0	-0.078	-0.075	9.082	1.121	1.121	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.004	0.010	11.627	-0.435	-0.435	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.016	-0.003	7.236	0.109	0.109	0.000	0.000	0.000	0.000
33	A	40	MET	0	-0.117	-0.047	7.061	1.569	1.569	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.880	-0.944	9.085	18.981	18.981	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.724	0.839	10.334	-23.431	-23.431	0.000	0.000	0.000	0.000
36	A	43	PHE	0	0.065	0.005	14.420	-0.250	-0.250	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.900	-0.939	17.071	13.354	13.354	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.833	-0.897	15.420	17.916	17.916	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.001	0.010	14.908	-0.165	-0.165	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.861	0.925	16.609	-13.349	-13.349	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.020	0.008	20.299	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.054	-0.031	17.025	-0.474	-0.474	0.000	0.000	0.000	0.000
43	A	50	PHE	0	0.005	-0.003	15.471	-0.351	-0.351	0.000	0.000	0.000	0.000
44	A	51	GLN	0	0.026	0.010	20.431	-0.403	-0.403	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.057	-0.019	22.458	-0.525	-0.525	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.015	-0.013	20.081	-0.353	-0.353	0.000	0.000	0.000	0.000
47	A	54	GLN	0	0.066	0.038	23.747	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	55	GLN	0	-0.018	-0.014	26.380	-0.471	-0.471	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.067	-0.027	24.997	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.036	0.024	27.386	-0.246	-0.246	0.000	0.000	0.000	0.000
51	A	58	GLN	0	-0.028	-0.010	29.208	-0.263	-0.263	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.856	0.941	29.703	-10.320	-10.320	0.000	0.000	0.000	0.000
53	A	60	SER	0	-0.034	-0.035	31.253	0.057	0.057	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.032	-0.004	33.600	-0.186	-0.186	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.850	-0.921	29.303	10.333	10.333	0.000	0.000	0.000	0.000
56	A	63	HIS	0	0.059	0.013	30.736	0.047	0.047	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.025	-0.012	27.481	0.086	0.086	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.028	-0.024	25.739	0.428	0.428	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.849	-0.917	25.565	9.903	9.903	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.016	-0.018	26.082	0.261	0.261	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.959	0.993	21.314	-12.031	-12.031	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.017	-0.013	22.331	0.560	0.560	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.012	-0.002	23.195	0.354	0.354	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.054	-0.024	21.322	0.618	0.618	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.004	-0.007	18.446	0.327	0.327	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.020	-0.016	20.080	0.442	0.442	0.000	0.000	0.000	0.000
67	A	74	GLY	0	0.028	0.001	22.232	0.088	0.088	0.000	0.000	0.000	0.000
68	A	75	MET	0	-0.013	0.003	15.434	0.179	0.179	0.000	0.000	0.000	0.000
69	A	76	VAL	0	-0.012	-0.024	16.679	0.379	0.379	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.803	-0.880	19.133	12.276	12.276	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.788	0.857	19.279	-14.379	-14.379	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.082	-0.025	14.997	0.012	0.012	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.015	0.002	19.090	0.148	0.148	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.013	0.004	20.680	-0.370	-0.370	0.000	0.000	0.000	0.000
75	A	82	ASN	0	-0.074	-0.041	23.705	-0.867	-0.867	0.000	0.000	0.000	0.000
76	A	83	TRP	0	0.043	-0.011	24.464	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.852	-0.902	27.771	8.972	8.972	0.000	0.000	0.000	0.000
78	A	85	ALA	0	0.028	0.014	26.899	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.038	0.027	25.337	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.871	0.909	26.960	-9.031	-9.031	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.889	0.946	30.437	-9.045	-9.045	0.000	0.000	0.000	0.000
82	A	89	CYS	0	0.004	0.011	26.684	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	90	PHE	0	0.049	0.020	23.265	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.018	-0.007	29.031	-0.171	-0.171	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.907	-0.966	31.113	9.288	9.288	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.777	-0.868	26.818	11.120	11.120	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.759	0.852	30.301	-9.332	-9.332	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.948	-0.968	32.857	7.899	7.899	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.016	-0.008	30.506	-0.111	-0.111	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.004	-0.004	29.095	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.028	0.009	33.393	-0.118	-0.118	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.122	-0.063	36.180	-0.247	-0.247	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.057	-0.019	31.436	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	101	PRO	0	-0.029	-0.028	34.503	-0.133	-0.133	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.964	-0.972	34.184	8.401	8.401	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.808	-0.917	28.427	10.789	10.789	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.001	-0.005	30.701	0.139	0.139	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.040	0.030	23.168	0.109	0.109	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.030	-0.016	26.325	0.292	0.292	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.004	-0.001	27.362	0.089	0.089	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.006	-0.013	27.106	0.049	0.049	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.033	0.025	23.473	0.034	0.034	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.010	-0.018	25.249	-0.199	-0.199	0.000	0.000	0.000	0.000
104	A	111	ALA	0	-0.007	-0.010	27.694	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	112	TYR	0	-0.002	-0.004	22.873	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.761	-0.848	21.972	13.362	13.362	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.047	-0.021	26.251	-0.127	-0.127	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.012	-0.008	29.277	-0.265	-0.265	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.006	0.010	24.493	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.037	-0.024	27.378	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.013	0.002	29.316	-0.196	-0.196	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.034	0.020	29.365	-0.250	-0.250	0.000	0.000	0.000	0.000
113	A	120	HIS	1	0.841	0.942	28.284	-10.452	-10.452	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.086	-0.071	30.397	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	122	GLY	0	0.039	0.027	33.734	-0.272	-0.272	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.918	-0.955	35.705	7.857	7.857	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.001	-0.002	35.848	0.115	0.115	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.004	0.000	37.066	0.078	0.078	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.027	0.018	37.360	0.009	0.009	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.028	-0.019	32.678	0.153	0.153	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.777	0.833	33.644	-7.993	-7.993	0.000	0.000	0.000	0.000
122	A	129	GLN	0	-0.009	-0.003	35.608	0.110	0.110	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.758	-0.844	32.063	9.040	9.040	0.000	0.000	0.000	0.000
124	A	131	TYR	0	0.050	0.014	27.199	0.125	0.125	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.911	-0.956	31.692	8.814	8.814	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.797	0.899	33.674	-8.458	-8.458	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.030	-0.011	27.857	0.129	0.129	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.041	0.035	29.699	0.275	0.275	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.012	-0.011	31.225	0.041	0.041	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.052	-0.044	30.931	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.036	0.023	27.510	0.109	0.109	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.055	-0.025	29.072	0.121	0.121	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.048	-0.023	31.683	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.055	-0.029	27.737	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.916	-0.948	27.772	10.733	10.733	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.865	-0.923	22.572	13.955	13.955	0.000	0.000	0.000	0.000
137	A	144	GLN	0	-0.004	-0.033	24.400	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.056	0.033	18.946	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	146	ALA	0	0.008	0.025	22.358	0.027	0.027	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.003	-0.004	24.278	-0.365	-0.365	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.023	-0.009	23.758	-0.289	-0.289	0.000	0.000	0.000	0.000
142	A	149	CYS	0	-0.063	-0.046	21.843	0.046	0.046	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.012	0.023	24.565	-0.180	-0.180	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.008	0.005	28.037	-0.325	-0.325	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.934	0.955	20.330	-14.416	-14.416	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.018	0.028	27.678	-0.098	-0.098	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.019	-0.003	28.573	-0.271	-0.271	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.001	0.001	31.411	-0.302	-0.302	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.798	-0.863	27.121	11.189	11.189	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.023	0.003	30.881	-0.180	-0.180	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.012	0.004	33.517	-0.270	-0.270	0.000	0.000	0.000	0.000
152	A	159	GLN	0	-0.008	-0.010	31.587	-0.081	-0.081	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.045	-0.020	32.141	-0.364	-0.364	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.867	-0.910	35.578	7.888	7.888	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.856	0.916	37.494	-8.479	-8.479	0.000	0.000	0.000	0.000
156	A	163	ASN	0	0.005	0.017	39.002	-0.264	-0.264	0.000	0.000	0.000	0.000
157	A	164	LEU	0	0.043	0.008	36.708	0.167	0.167	0.000	0.000	0.000	0.000
158	A	165	LEU	0	0.033	0.017	37.960	0.137	0.137	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.786	-0.840	37.065	8.257	8.257	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.004	0.001	34.050	0.177	0.177	0.000	0.000	0.000	0.000
161	A	168	GLN	0	0.019	0.001	33.723	0.100	0.100	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.077	-0.049	34.261	0.106	0.106	0.000	0.000	0.000	0.000
163	A	170	HIS	0	0.005	-0.013	32.367	0.281	0.281	0.000	0.000	0.000	0.000
164	A	171	TRP	0	-0.009	-0.027	29.593	0.233	0.233	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.003	-0.008	29.342	0.363	0.363	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.875	0.967	29.901	-10.149	-10.149	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.026	0.005	26.488	0.203	0.203	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.838	0.898	25.737	-10.170	-10.170	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.872	-0.943	25.871	10.613	10.613	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.008	0.015	24.874	0.129	0.129	0.000	0.000	0.000	0.000
171	A	178	PHE	0	0.029	-0.016	20.420	0.270	0.270	0.000	0.000	0.000	0.000
172	A	179	ALA	0	-0.008	-0.002	21.604	0.640	0.640	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.931	-0.956	23.364	11.099	11.099	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.070	-0.042	20.096	0.147	0.147	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.998	-0.985	19.151	15.682	15.682	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.862	-0.913	17.094	18.877	18.877	0.000	0.000	0.000	0.000
177	A	184	SER	0	0.008	-0.029	16.973	-0.546	-0.546	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.933	-0.973	14.535	17.979	17.979	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.028	0.024	17.592	-0.804	-0.804	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.051	-0.024	20.062	-0.876	-0.876	0.000	0.000	0.000	0.000
181	A	188	ASN	0	-0.050	-0.026	19.539	-1.389	-1.389	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.814	-0.888	20.762	13.752	13.752	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.017	-0.022	22.783	-0.647	-0.647	0.000	0.000	0.000	0.000
184	A	191	MET	0	-0.013	0.017	25.386	-0.709	-0.709	0.000	0.000	0.000	0.000
185	A	192	THR	0	-0.039	-0.005	24.803	-0.380	-0.380	0.000	0.000	0.000	0.000
186	A	193	ARG	1	0.703	0.813	23.616	-12.803	-12.803	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.026	-0.017	29.179	-0.427	-0.427	0.000	0.000	0.000	0.000
188	A	195	ASN	0	0.037	0.018	30.576	-0.285	-0.285	0.000	0.000	0.000	0.000
189	A	196	GLY	0	-0.049	-0.008	31.447	-0.247	-0.247	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.087	-0.037	32.930	-0.225	-0.225	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.934	-0.962	35.680	8.572	8.572	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.072	-0.034	37.914	0.089	0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASP)