FMO DATABASE

FMODB ID: GN9V1

Calculation Name: 3WVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q53FT3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1859734.613929
FMO2-HF: Nuclear repulsion	1782635.072405
FMO2-HF: Total energy	-77099.541524
FMO2-MP2: Total energy	-77320.856757

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:-3:ALA)

Summations of interaction energy for fragment #1(A:-3:ALA)

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.
-9.947	-4.5	0.653	-2.993	-3.109	0.003

Interaction energy analysis for fragmet #1(A:-3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.001

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	-1	GLY	0	-0.012	0.002	2.755	-5.220	-2.062	0.249	-1.775	-1.633	0.010
4	A	0	SER	0	0.009	0.001	4.377	0.198	0.287	-0.001	-0.019	-0.070	0.000
5	A	1	MET	0	0.010	0.021	7.440	-0.362	-0.362	0.000	0.000	0.000	0.000
6	A	2	PHE	0	-0.003	-0.011	8.593	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	3	GLY	0	0.027	0.011	12.376	0.052	0.052	0.000	0.000	0.000	0.000
8	A	4	CYS	0	-0.059	-0.020	15.705	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.013	0.005	18.469	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	6	VAL	0	0.066	0.042	22.128	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.003	-0.006	25.320	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	8	GLY	0	0.019	0.007	28.482	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	9	ARG	1	0.811	0.899	25.567	-0.175	-0.175	0.000	0.000	0.000	0.000
14	A	10	LEU	0	0.015	0.005	22.982	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	11	VAL	0	-0.026	-0.014	18.298	0.011	0.011	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.015	-0.006	17.130	0.038	0.038	0.000	0.000	0.000	0.000
17	A	13	THR	0	0.016	-0.016	13.509	0.007	0.007	0.000	0.000	0.000	0.000
18	A	14	ALA	0	-0.025	-0.006	11.819	0.135	0.135	0.000	0.000	0.000	0.000
19	A	15	ALA	0	-0.010	0.013	10.823	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	16	GLN	0	0.025	0.004	10.698	0.157	0.157	0.000	0.000	0.000	0.000
21	A	17	GLN	0	-0.017	-0.016	3.906	-1.356	-1.082	0.002	-0.137	-0.139	0.001
22	A	18	VAL	0	-0.038	-0.015	8.854	-0.134	-0.134	0.000	0.000	0.000	0.000
23	A	19	ALA	0	0.019	0.007	8.121	-0.236	-0.236	0.000	0.000	0.000	0.000
24	A	20	GLU	-1	-0.962	-0.973	2.711	-2.477	-1.225	0.376	-0.663	-0.965	-0.005
25	A	21	ASP	-1	-0.842	-0.912	3.421	0.367	1.041	0.027	-0.399	-0.302	-0.003
26	A	22	LYS	1	0.817	0.904	6.074	-0.565	-0.565	0.000	0.000	0.000	0.000
27	A	23	PHE	0	-0.010	-0.009	5.171	0.057	0.057	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.011	0.002	10.364	-0.184	-0.184	0.000	0.000	0.000	0.000
29	A	25	PHE	0	-0.020	-0.011	13.696	0.061	0.061	0.000	0.000	0.000	0.000
30	A	26	ASP	-1	-0.779	-0.881	16.613	0.281	0.281	0.000	0.000	0.000	0.000
31	A	27	LEU	0	-0.080	-0.047	19.849	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	28	PRO	0	0.037	0.012	22.802	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	29	ASP	-1	-0.861	-0.910	25.928	0.145	0.145	0.000	0.000	0.000	0.000
34	A	30	TYR	0	0.059	0.013	26.853	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	31	GLU	-1	-0.874	-0.948	28.527	0.124	0.124	0.000	0.000	0.000	0.000
36	A	32	SER	0	-0.116	-0.051	31.273	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	33	ILE	0	-0.020	-0.004	26.039	0.005	0.005	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.014	0.024	29.913	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	35	HIS	0	-0.004	-0.012	27.768	0.000	0.000	0.000	0.000	0.000	0.000
40	A	36	VAL	0	0.008	0.008	21.454	0.005	0.005	0.000	0.000	0.000	0.000
41	A	37	VAL	0	-0.035	-0.011	21.702	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	38	VAL	0	0.028	0.016	16.237	0.026	0.026	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.007	-0.024	16.986	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	40	MET	0	-0.011	0.018	12.083	0.051	0.051	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.047	-0.025	11.598	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	42	GLY	0	-0.018	-0.002	13.964	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.038	-0.016	9.864	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	44	ILE	0	0.013	0.005	6.680	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	45	PRO	0	-0.026	-0.011	10.577	0.100	0.100	0.000	0.000	0.000	0.000
50	A	46	PHE	0	0.014	-0.008	9.767	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	47	PRO	0	0.029	0.003	7.089	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.925	-0.970	9.935	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	49	GLY	0	0.031	0.019	12.900	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	50	MET	0	-0.052	-0.015	8.999	0.024	0.024	0.000	0.000	0.000	0.000
55	A	51	GLY	0	0.007	-0.013	12.905	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	52	GLY	0	0.021	0.014	12.272	0.041	0.041	0.000	0.000	0.000	0.000
57	A	53	SER	0	-0.015	-0.020	13.522	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	54	VAL	0	-0.030	-0.014	15.058	0.054	0.054	0.000	0.000	0.000	0.000
59	A	55	TYR	0	-0.031	-0.038	15.614	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	56	PHE	0	0.024	0.006	19.013	0.028	0.028	0.000	0.000	0.000	0.000
61	A	57	SER	0	0.039	0.036	20.967	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	58	TYR	0	-0.026	-0.051	23.012	0.008	0.008	0.000	0.000	0.000	0.000
63	A	59	PRO	0	-0.030	-0.007	26.531	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	60	ASP	-1	-0.840	-0.937	29.447	0.089	0.089	0.000	0.000	0.000	0.000
65	A	61	SER	0	-0.013	-0.025	31.910	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	62	ASN	0	-0.112	-0.035	30.220	0.001	0.001	0.000	0.000	0.000	0.000
67	A	63	GLY	0	0.036	0.014	27.313	0.005	0.005	0.000	0.000	0.000	0.000
68	A	64	MET	0	-0.032	-0.061	23.662	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	65	PRO	0	0.006	0.014	20.133	0.020	0.020	0.000	0.000	0.000	0.000
70	A	66	VAL	0	-0.012	0.036	22.023	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	67	TRP	0	0.065	0.005	17.730	0.021	0.021	0.000	0.000	0.000	0.000
72	A	68	GLN	0	0.032	0.028	22.030	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	69	LEU	0	-0.013	-0.003	19.456	0.020	0.020	0.000	0.000	0.000	0.000
74	A	70	LEU	0	-0.022	-0.015	21.181	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	71	GLY	0	0.004	-0.009	20.919	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	72	PHE	0	0.012	0.014	18.136	0.017	0.017	0.000	0.000	0.000	0.000
77	A	73	VAL	0	-0.041	-0.003	14.611	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	74	THR	0	0.042	0.011	15.680	0.005	0.005	0.000	0.000	0.000	0.000
79	A	75	ASN	0	0.087	0.030	13.492	0.041	0.041	0.000	0.000	0.000	0.000
80	A	76	GLY	0	-0.010	0.013	16.795	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	77	LYS	1	0.842	0.917	19.449	-0.145	-0.145	0.000	0.000	0.000	0.000
82	A	78	PRO	0	0.056	0.035	17.213	0.018	0.018	0.000	0.000	0.000	0.000
83	A	79	SER	0	-0.001	-0.001	17.491	0.036	0.036	0.000	0.000	0.000	0.000
84	A	80	ALA	0	-0.024	-0.014	19.952	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	81	ILE	0	0.005	0.007	22.107	0.017	0.017	0.000	0.000	0.000	0.000
86	A	82	PHE	0	0.005	0.002	20.036	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	83	LYS	1	0.900	0.951	25.416	-0.099	-0.099	0.000	0.000	0.000	0.000
88	A	84	ILE	0	0.024	0.002	24.474	0.001	0.001	0.000	0.000	0.000	0.000
89	A	85	SER	0	-0.036	-0.024	27.739	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	GLY	0	-0.012	-0.011	31.409	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.062	-0.021	27.098	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	88	LYS	1	0.841	0.901	31.338	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	89	SER	0	0.075	0.044	30.621	0.004	0.004	0.000	0.000	0.000	0.000
94	A	90	GLY	0	-0.016	0.005	29.943	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	91	GLU	-1	-0.860	-0.907	30.135	0.074	0.074	0.000	0.000	0.000	0.000
96	A	92	GLY	0	0.008	0.001	26.567	0.008	0.008	0.000	0.000	0.000	0.000
97	A	93	SER	0	-0.036	-0.015	22.729	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	94	GLN	0	0.016	0.009	22.930	0.007	0.007	0.000	0.000	0.000	0.000
99	A	95	HIS	0	-0.003	0.002	18.857	0.023	0.023	0.000	0.000	0.000	0.000
100	A	96	PRO	0	0.011	0.015	14.449	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	97	PHE	0	-0.005	-0.004	12.526	0.014	0.014	0.000	0.000	0.000	0.000
102	A	98	GLY	0	0.014	0.006	15.181	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	99	ALA	0	-0.013	-0.004	14.491	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	100	MET	0	0.007	-0.006	15.943	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	101	ASN	0	-0.035	-0.017	15.892	0.008	0.008	0.000	0.000	0.000	0.000
106	A	102	ILE	0	0.032	0.030	15.378	0.035	0.035	0.000	0.000	0.000	0.000
107	A	103	VAL	0	-0.020	-0.014	18.818	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	104	ARG	1	0.857	0.944	21.559	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.009	-0.012	24.077	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	106	PRO	0	0.029	-0.008	27.288	0.008	0.008	0.000	0.000	0.000	0.000
111	A	107	SER	0	0.057	0.035	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	108	VAL	0	-0.037	0.000	23.229	0.003	0.003	0.000	0.000	0.000	0.000
113	A	109	ALA	0	-0.010	0.018	24.056	0.000	0.000	0.000	0.000	0.000	0.000
114	A	110	GLN	0	-0.013	-0.022	18.515	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	111	ILE	0	-0.031	-0.004	16.572	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	112	GLY	0	0.017	0.013	14.865	0.060	0.060	0.000	0.000	0.000	0.000
117	A	113	ILE	0	-0.049	-0.029	11.487	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	114	SER	0	-0.031	-0.042	10.736	0.156	0.156	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.019	-0.016	7.042	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.743	-0.844	9.938	0.182	0.182	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.028	0.014	12.819	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	118	LEU	0	0.014	-0.013	14.972	0.021	0.021	0.000	0.000	0.000	0.000
123	A	119	ASP	-1	-0.907	-0.950	17.532	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	120	SER	0	-0.015	-0.022	17.283	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	121	MET	0	-0.062	-0.008	16.029	0.007	0.007	0.000	0.000	0.000	0.000
126	A	122	ALA	0	-0.043	-0.009	19.339	0.004	0.004	0.000	0.000	0.000	0.000
127	A	123	GLN	0	-0.033	-0.014	22.291	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	124	GLN	0	-0.031	0.001	18.552	0.010	0.010	0.000	0.000	0.000	0.000
129	A	125	THR	0	-0.019	-0.023	23.282	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	126	PRO	0	-0.035	-0.016	23.371	0.005	0.005	0.000	0.000	0.000	0.000
131	A	127	VAL	0	0.015	0.023	25.335	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	128	GLY	0	0.022	0.011	28.043	0.001	0.001	0.000	0.000	0.000	0.000
133	A	129	ASN	0	-0.065	-0.051	30.686	0.001	0.001	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.077	0.057	25.808	0.003	0.003	0.000	0.000	0.000	0.000
135	A	131	ALA	0	0.025	0.015	26.849	0.007	0.007	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.055	-0.028	27.756	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	133	SER	0	0.028	-0.001	29.523	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	134	SER	0	-0.015	0.002	32.263	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	135	VAL	0	0.052	0.003	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	136	ASP	-1	-0.862	-0.924	36.345	0.055	0.055	0.000	0.000	0.000	0.000
141	A	137	SER	0	0.012	0.008	36.461	0.001	0.001	0.000	0.000	0.000	0.000
142	A	138	PHE	0	-0.027	-0.019	38.363	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.021	0.005	40.843	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	140	GLN	0	0.015	0.011	38.518	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	141	PHE	0	-0.005	-0.004	42.552	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	142	THR	0	0.012	0.003	44.502	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	143	GLN	0	0.008	0.003	44.283	0.000	0.000	0.000	0.000	0.000	0.000
148	A	144	LYS	1	0.962	0.986	42.738	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	145	MET	0	-0.020	-0.004	47.442	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	146	LEU	0	-0.019	0.008	50.281	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	147	ASP	-1	-0.796	-0.886	50.233	0.036	0.036	0.000	0.000	0.000	0.000
152	A	148	ASN	0	-0.078	-0.024	51.002	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	149	PHE	0	0.032	0.015	52.993	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	150	TYR	0	0.037	0.022	55.825	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	151	ASN	0	-0.047	-0.034	54.391	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	152	PHE	0	0.017	0.019	56.952	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	153	ALA	0	0.003	0.006	58.655	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	154	SER	0	-0.032	-0.037	60.601	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	155	SER	0	-0.104	-0.050	60.706	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	156	PHE	0	-0.009	-0.005	61.638	0.000	0.000	0.000	0.000	0.000	0.000
161	A	157	ALA	0	-0.061	-0.013	65.714	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	158	VAL	0	0.009	0.004	67.612	0.000	0.000	0.000	0.000	0.000	0.000
163	A	159	SER	0	-0.036	-0.042	71.223	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	160	GLN	0	0.051	-0.016	74.335	0.000	0.000	0.000	0.000	0.000	0.000
165	A	161	ALA	0	-0.021	-0.008	77.657	0.000	0.000	0.000	0.000	0.000	0.000
166	A	162	GLN	0	0.003	0.024	72.064	0.000	0.000	0.000	0.000	0.000	0.000
167	A	163	MET	0	-0.028	0.015	73.929	0.000	0.000	0.000	0.000	0.000	0.000
168	A	164	THR	0	0.024	0.024	75.738	0.000	0.000	0.000	0.000	0.000	0.000
169	A	165	PRO	0	-0.049	-0.043	77.474	0.000	0.000	0.000	0.000	0.000	0.000
170	A	166	SER	0	-0.016	-0.040	75.165	0.000	0.000	0.000	0.000	0.000	0.000
171	A	167	PRO	0	-0.006	-0.008	77.780	0.000	0.000	0.000	0.000	0.000	0.000
172	A	168	SER	0	-0.005	0.002	76.446	0.000	0.000	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.900	-0.901	71.712	0.022	0.022	0.000	0.000	0.000	0.000
174	A	170	MET	0	-0.035	-0.016	72.300	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	171	PHE	0	0.038	0.012	71.281	0.001	0.001	0.000	0.000	0.000	0.000
176	A	172	ILE	0	-0.017	-0.008	66.581	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	173	PRO	0	0.013	0.009	69.681	0.000	0.000	0.000	0.000	0.000	0.000
178	A	174	ALA	0	0.109	0.039	67.043	0.000	0.000	0.000	0.000	0.000	0.000
179	A	175	ASN	0	0.009	-0.004	66.173	0.001	0.001	0.000	0.000	0.000	0.000
180	A	176	VAL	0	-0.006	-0.001	66.483	0.000	0.000	0.000	0.000	0.000	0.000
181	A	177	VAL	0	0.027	0.013	62.103	0.000	0.000	0.000	0.000	0.000	0.000
182	A	178	LEU	0	0.027	0.024	60.936	0.001	0.001	0.000	0.000	0.000	0.000
183	A	179	LYS	1	0.856	0.913	61.441	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	180	TRP	0	-0.028	-0.014	56.777	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	TYR	0	-0.028	-0.040	53.699	0.000	0.000	0.000	0.000	0.000	0.000
186	A	182	GLU	-1	-0.790	-0.876	56.888	0.024	0.024	0.000	0.000	0.000	0.000
187	A	183	ASN	0	-0.049	-0.036	57.178	0.000	0.000	0.000	0.000	0.000	0.000
188	A	184	PHE	0	-0.002	0.001	52.664	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	GLN	0	0.015	0.006	52.698	0.000	0.000	0.000	0.000	0.000	0.000
190	A	186	ARG	1	0.899	0.954	52.259	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.912	0.952	53.166	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	188	LEU	0	-0.008	-0.004	48.695	0.000	0.000	0.000	0.000	0.000	0.000
193	A	189	ALA	0	-0.007	0.001	48.248	0.001	0.001	0.000	0.000	0.000	0.000
194	A	190	GLN	0	-0.038	-0.019	48.486	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	191	ASN	0	-0.002	-0.004	48.736	0.001	0.001	0.000	0.000	0.000	0.000
196	A	192	PRO	0	0.056	0.033	44.876	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	193	LEU	0	0.001	0.005	44.283	0.001	0.001	0.000	0.000	0.000	0.000
198	A	194	PHE	0	-0.064	-0.028	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	195	TRP	0	-0.033	-0.005	47.186	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ALA)