FMO DATABASE

FMODB ID: 536LZ

Calculation Name: 3AQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q44522

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2255327.398989
FMO2-HF: Nuclear repulsion	2178167.955304
FMO2-HF: Total energy	-77159.443685
FMO2-MP2: Total energy	-77384.391453

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:1:MET)

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

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.
-17.394	-12.363	13.372	-8.041	-10.361	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.002

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	3	VAL	0	0.107	0.046	3.648	-2.229	0.710	-0.001	-1.567	-1.370	0.007
4	A	4	PRO	0	-0.056	-0.033	6.111	0.260	0.260	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.052	-0.027	2.254	-2.721	-1.025	2.607	-1.385	-2.919	-0.007
6	A	6	TRP	0	-0.051	-0.013	4.876	-0.215	-0.026	-0.001	-0.014	-0.174	0.000
7	A	7	GLN	0	-0.015	-0.002	6.296	0.310	0.310	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.023	0.022	9.358	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.836	0.913	7.896	1.267	1.267	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.759	-0.866	13.928	-0.330	-0.330	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.043	-0.027	16.740	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.803	0.868	19.712	0.312	0.312	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.935	0.970	22.476	0.193	0.193	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.021	0.010	20.656	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.053	0.015	23.895	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.878	0.941	26.935	0.181	0.181	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.046	0.017	26.379	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.024	-0.023	25.959	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.843	-0.909	23.756	-0.216	-0.216	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.041	0.026	21.156	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.018	-0.008	20.992	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.028	-0.020	20.653	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.040	0.013	17.143	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.030	-0.003	16.208	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.948	0.979	16.134	0.332	0.332	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.033	-0.027	12.063	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.030	0.022	11.979	-0.125	-0.125	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.872	0.921	11.082	0.788	0.788	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.048	-0.027	11.398	-0.211	-0.211	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.807	-0.893	8.130	-1.152	-1.152	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.013	0.006	6.785	-0.722	-0.722	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.866	0.931	6.656	0.521	0.521	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.094	-0.057	6.825	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.057	-0.024	2.356	-1.213	-0.019	1.195	-0.696	-1.693	0.001
35	A	35	LEU	0	-0.004	0.012	1.875	-10.994	-12.160	9.573	-4.399	-4.008	-0.040
36	A	36	SER	0	0.023	0.025	3.633	1.425	1.604	-0.001	0.020	-0.197	0.000
37	A	37	GLN	0	0.056	0.021	6.085	-0.278	-0.278	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.029	-0.003	8.016	0.282	0.282	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.011	0.002	6.384	-0.371	-0.371	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.078	0.054	7.807	0.427	0.427	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.034	-0.044	8.124	-0.580	-0.580	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.021	-0.007	10.445	0.114	0.114	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.868	0.949	8.599	0.644	0.644	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.002	-0.022	14.872	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.045	-0.037	18.026	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.030	-0.003	21.206	0.044	0.044	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.020	-0.006	18.709	0.051	0.051	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.055	0.028	17.633	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.056	-0.029	14.761	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.990	-0.986	13.260	-0.265	-0.265	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.089	-0.055	6.823	-0.149	-0.149	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.774	-0.882	13.568	-0.659	-0.659	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.800	-0.902	14.966	-0.535	-0.535	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.824	-0.860	15.592	-0.756	-0.756	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.022	-0.028	11.724	-0.114	-0.114	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.038	-0.031	10.334	0.136	0.136	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.002	0.024	11.372	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.005	-0.035	9.098	0.249	0.249	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.872	-0.924	12.114	-0.995	-0.995	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.044	-0.019	14.515	0.248	0.248	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.927	0.960	16.185	0.388	0.388	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.011	0.007	15.007	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.028	-0.021	18.452	0.061	0.061	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.008	-0.014	20.108	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.058	0.031	21.614	0.029	0.029	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.033	-0.031	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.017	0.035	23.906	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.714	-0.838	27.015	-0.248	-0.248	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.918	-0.980	26.094	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.001	0.004	25.701	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.004	-0.032	24.564	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.010	-0.001	22.522	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.016	0.026	20.997	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.012	0.007	20.753	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	CYS	0	0.008	0.005	19.864	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.014	-0.003	16.985	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.079	-0.049	15.686	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.070	-0.034	16.346	0.049	0.049	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.858	0.960	10.432	0.907	0.907	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.044	0.020	15.078	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	-0.007	18.371	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.024	0.015	20.203	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.041	-0.018	24.043	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.033	26.682	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.049	0.016	29.124	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.012	0.019	30.948	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.004	-0.010	31.751	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.006	-0.008	26.983	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.038	0.037	26.564	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.036	-0.033	22.733	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.046	-0.023	25.067	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.005	0.001	22.813	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.025	0.018	24.793	0.019	0.019	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.003	-0.010	24.197	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.055	-0.011	25.243	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.024	25.048	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.065	0.018	23.899	0.030	0.030	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.024	-0.007	23.271	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.110	-0.044	29.445	0.020	0.020	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.029	-0.003	31.378	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.817	-0.894	32.743	-0.190	-0.190	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.023	-0.001	31.800	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.009	-0.013	33.767	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.886	-0.939	36.558	-0.181	-0.181	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.026	-0.020	30.365	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.027	-0.019	34.102	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.046	0.030	35.344	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.013	-0.009	33.939	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.028	-0.019	29.785	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.043	-0.018	33.723	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.011	0.007	36.805	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.077	-0.032	32.621	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.029	0.024	30.747	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.047	0.040	33.798	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.003	-0.008	34.729	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.006	-0.020	35.299	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.002	0.028	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.034	-0.024	27.133	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.030	-0.003	27.164	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.023	-0.012	30.055	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.016	-0.050	27.754	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.015	-0.021	34.332	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.035	0.000	36.175	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.029	37.372	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.025	0.001	35.194	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.028	0.004	33.665	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.018	-0.029	31.863	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.009	-0.011	29.392	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.022	0.018	29.741	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.026	-0.016	24.832	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.021	0.005	19.988	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.031	0.021	19.097	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.027	-0.018	17.295	0.023	0.023	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.026	0.004	15.662	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.020	-0.001	11.824	0.048	0.048	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.012	0.030	15.232	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.038	-0.008	15.399	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.011	-0.009	16.342	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.040	-0.010	18.499	0.071	0.071	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.065	-0.031	18.855	0.048	0.048	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.066	0.044	22.199	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.852	0.897	25.266	0.344	0.344	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.009	0.006	27.254	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.808	0.879	30.405	0.280	0.280	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.047	-0.032	30.735	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.759	-0.829	32.426	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.002	-0.019	33.375	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.029	0.016	34.363	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.858	0.916	33.303	0.206	0.206	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.019	0.010	36.863	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.022	0.005	31.898	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.022	0.019	32.197	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.052	-0.040	28.039	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.004	0.003	27.374	0.015	0.015	0.000	0.000	0.000	0.000
155	A	155	TRP	0	0.003	-0.004	27.521	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.032	-0.006	24.037	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.030	0.017	26.008	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.812	0.904	19.507	0.575	0.575	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.049	0.007	24.076	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.069	0.021	26.743	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.109	-0.050	30.074	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.013	-0.015	29.943	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.009	-0.007	31.544	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.981	-0.981	27.612	-0.345	-0.345	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.856	-0.926	30.640	-0.266	-0.266	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.018	-0.005	32.314	0.003	0.003	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.815	-0.905	24.914	-0.359	-0.359	0.000	0.000	0.000	0.000
168	A	181	THR	0	-0.018	-0.021	25.550	0.013	0.013	0.000	0.000	0.000	0.000
169	A	182	ARG	1	0.784	0.887	20.649	0.427	0.427	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.771	-0.851	20.193	-0.368	-0.368	0.000	0.000	0.000	0.000
171	A	184	PHE	0	-0.014	-0.013	19.451	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	185	GLN	0	-0.011	0.002	17.412	0.096	0.096	0.000	0.000	0.000	0.000
173	A	186	LEU	0	0.030	0.011	21.672	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	187	SER	0	0.022	0.006	24.218	0.037	0.037	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.811	-0.883	25.689	-0.296	-0.296	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.049	-0.018	22.829	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	190	ILE	0	-0.038	0.004	19.338	0.014	0.014	0.000	0.000	0.000	0.000
178	A	191	HIS	0	0.002	0.001	12.108	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	192	TYR	0	0.001	-0.034	14.942	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	193	PRO	0	-0.016	-0.008	10.286	0.025	0.025	0.000	0.000	0.000	0.000
181	A	194	ILE	0	0.002	0.019	12.414	0.069	0.069	0.000	0.000	0.000	0.000
182	A	195	VAL	0	-0.032	-0.007	11.895	-0.097	-0.097	0.000	0.000	0.000	0.000
183	A	196	ALA	0	-0.004	-0.025	12.775	0.021	0.021	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.015	0.030	15.554	0.005	0.005	0.000	0.000	0.000	0.000
185	A	198	GLY	0	0.010	-0.006	18.953	0.014	0.014	0.000	0.000	0.000	0.000
186	A	199	SER	0	0.029	0.022	22.033	0.008	0.008	0.000	0.000	0.000	0.000
187	A	200	CYS	0	-0.008	-0.010	25.809	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	201	HIS	0	-0.022	0.004	28.354	0.017	0.017	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.020	-0.005	26.259	0.007	0.007	0.000	0.000	0.000	0.000
190	A	203	THR	0	0.016	0.008	30.286	0.018	0.018	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.962	0.979	31.084	0.179	0.179	0.000	0.000	0.000	0.000

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