FMO DATABASE

FMODB ID: MM7VZ

Calculation Name: 3BU2-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q49YH3

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1869498.567808
FMO2-HF: Nuclear repulsion	1794157.626268
FMO2-HF: Total energy	-75340.94154
FMO2-MP2: Total energy	-75558.261469

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.
-8.439	-1.715	5.591	-4.184	-8.132	-0.013

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 : 0.003 / q_NPA : 0.009

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	LEU	0	0.005	-0.007	3.682	-0.457	2.119	0.000	-1.287	-1.289	0.004
4	A	4	PHE	0	-0.007	0.013	5.445	0.041	0.041	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.055	-0.112	9.233	0.299	0.299	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.023	0.000	11.788	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.965	0.998	15.547	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.916	-0.976	17.936	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.025	0.004	18.691	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.056	0.017	15.572	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.085	0.039	17.914	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.972	-0.916	16.114	0.223	0.223	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.005	-0.010	12.613	0.071	0.071	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.013	0.005	8.507	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.018	-0.016	8.404	0.180	0.180	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.016	0.001	2.939	-1.928	-1.368	2.319	-0.599	-2.280	0.004
17	A	17	GLN	0	-0.012	-0.002	3.604	-0.313	0.019	0.003	-0.082	-0.254	0.000
18	A	18	ILE	0	0.015	-0.011	2.309	-5.440	-2.468	3.261	-2.172	-4.061	-0.021
19	A	19	ASN	0	0.012	0.013	3.559	-1.243	-0.959	0.008	-0.044	-0.248	0.000
20	A	20	PRO	0	-0.016	-0.013	5.500	0.603	0.603	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.025	-0.019	8.645	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.912	-0.944	10.924	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.013	0.018	13.367	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.945	-0.966	16.496	0.099	0.099	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.050	-0.040	13.533	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.075	-0.039	19.862	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.019	-0.022	19.694	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.028	0.027	25.395	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.061	-0.028	28.387	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.005	-0.011	30.458	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.005	0.007	32.909	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.798	-0.889	32.295	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.041	-0.005	28.489	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.013	-0.014	25.335	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.806	-0.899	24.717	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.026	-0.002	18.282	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.022	-0.002	20.490	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.027	0.022	15.882	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.919	-0.947	18.104	0.123	0.123	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.044	-0.030	20.801	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.932	-0.951	18.666	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.015	-0.014	20.377	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.055	-0.029	16.200	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.010	-0.011	17.340	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.070	-0.063	19.921	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.004	0.023	21.940	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.009	0.017	24.465	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.013	-0.016	26.732	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.027	-0.021	29.960	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.064	0.016	28.598	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.005	-0.002	30.663	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.003	-0.004	32.909	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.725	0.849	32.180	0.102	0.102	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.026	0.012	30.521	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.018	-0.004	32.598	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.005	-0.005	26.910	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.036	0.002	29.519	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.037	0.024	30.646	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.045	-0.046	30.509	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.038	0.016	26.721	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.033	-0.014	22.387	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.002	0.010	22.163	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.993	0.994	20.370	0.359	0.359	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.012	20.274	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.041	0.022	23.717	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.848	-0.934	26.749	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.007	-0.010	28.522	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.029	-0.018	26.316	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.034	0.017	24.652	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.005	0.009	27.246	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.034	-0.006	30.790	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.016	-0.015	25.354	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.068	0.053	28.442	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.973	0.979	29.803	0.088	0.088	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.053	-0.029	30.959	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.009	0.002	27.428	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.910	-0.956	30.724	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.100	-0.034	33.414	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.050	-0.014	32.465	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.029	-0.018	34.614	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.023	-0.005	29.383	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.003	-0.019	30.872	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.035	0.032	21.352	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.927	0.945	26.680	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.022	-0.013	23.717	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.913	-0.935	21.292	-0.162	-0.162	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.014	-0.026	23.388	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.819	-0.862	23.979	-0.129	-0.129	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.038	-0.020	23.991	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.060	-0.054	26.010	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.014	-0.012	25.083	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.890	0.950	20.672	0.189	0.189	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.002	0.004	18.818	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.010	0.006	24.173	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.004	0.020	27.331	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.021	0.006	29.148	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.024	-0.002	30.095	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.008	0.008	29.053	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.856	-0.913	31.457	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.005	-0.008	32.154	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.882	0.938	28.557	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.897	-0.929	29.642	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.889	0.936	27.772	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.038	-0.021	21.357	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.020	-0.013	25.805	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.932	-0.974	23.601	0.157	0.157	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.009	0.004	21.801	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.981	-0.997	23.242	0.106	0.106	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.930	0.966	21.211	-0.153	-0.153	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.007	0.008	19.236	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.032	-0.022	23.663	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.013	0.011	24.286	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.004	-0.015	25.596	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.010	0.031	26.929	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.014	-0.035	26.564	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.885	-0.932	29.263	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.033	-0.002	27.325	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.022	0.002	30.546	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.048	-0.036	29.982	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.948	-0.978	27.265	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.850	0.922	30.350	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.000	0.011	24.143	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.001	0.012	24.086	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.037	-0.007	20.953	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.009	-0.001	20.031	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.070	-0.026	20.347	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.052	0.000	21.093	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.024	0.002	22.410	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.065	-0.033	23.915	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.011	-0.013	26.913	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.014	0.017	26.402	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.878	-0.971	28.891	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.003	0.011	32.068	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.002	-0.019	33.862	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.002	0.000	30.683	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.914	0.977	32.506	0.057	0.057	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.016	-0.001	26.310	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.032	0.020	24.546	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.015	-0.011	23.431	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.003	-0.004	19.079	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.984	0.973	20.103	0.120	0.120	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.044	0.016	17.833	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.006	-0.004	17.149	0.016	0.016	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.040	-0.017	17.352	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.007	-0.001	14.486	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.002	0.002	13.732	0.069	0.069	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.022	0.011	14.322	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.065	-0.036	11.909	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.002	0.008	10.206	-0.288	-0.288	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.035	-0.008	9.363	0.062	0.062	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.035	0.020	10.309	0.165	0.165	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.032	-0.008	12.311	0.053	0.053	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.990	0.980	12.813	0.114	0.114	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.869	-0.923	15.200	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.052	-0.020	14.505	0.033	0.033	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.911	-0.965	15.550	0.177	0.177	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.032	-0.009	15.068	0.045	0.045	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.911	0.950	17.072	-0.299	-0.299	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.073	0.042	19.104	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.001	0.021	21.331	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.045	0.015	20.250	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.017	-0.004	18.278	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.010	-0.013	18.733	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.020	0.008	19.005	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.047	-0.023	14.353	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.003	0.015	19.571	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.029	0.002	21.159	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.046	-0.026	20.254	0.021	0.021	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.026	-0.004	22.665	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.864	0.936	18.832	0.160	0.160	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.804	-0.868	16.976	-0.324	-0.324	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.026	-0.009	19.345	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.010	0.009	20.669	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.068	-0.030	21.680	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.012	-0.005	22.087	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.003	0.000	22.205	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.009	-0.001	21.952	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.012	0.010	23.510	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.009	0.000	25.747	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.896	-0.942	27.638	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.837	0.897	21.622	0.097	0.097	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.068	0.056	22.927	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.051	-0.033	22.853	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.016	-0.005	25.039	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.019	-0.003	27.628	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.051	-0.021	30.134	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.020	0.007	33.083	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.926	-0.985	36.545	-0.050	-0.050	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.997	-0.986	38.473	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.031	0.012	32.663	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.014	-0.001	35.747	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.004	-0.010	32.645	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.006	-0.003	31.657	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.043	-0.021	31.689	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.037	-0.031	28.679	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.008	-0.011	26.518	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.039	-0.021	23.277	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.922	-0.949	28.501	-0.130	-0.130	0.000	0.000	0.000	0.000
199	A	199	NME	0	-0.019	-0.005	28.345	0.006	0.006	0.000	0.000	0.000	0.000

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