FMO DATABASE

FMODB ID: YV332

Calculation Name: 3GKU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2023-09-24

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2078228.639632
FMO2-HF: Nuclear repulsion	1994846.626015
FMO2-HF: Total energy	-83382.013618
FMO2-MP2: Total energy	-83625.05509

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.
-21.456	-21.574	16.711	-7.017	-9.575	0.024

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 : 0.008 / q_NPA : 0.010

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	MET	0	-0.062	-0.050	2.378	-7.565	-4.790	4.269	-2.853	-4.190	-0.031
4	A	4	VAL	0	0.060	0.060	4.148	0.480	0.629	0.001	-0.037	-0.113	0.000
5	A	5	THR	0	-0.039	-0.022	7.899	0.261	0.261	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.008	0.015	10.023	0.114	0.114	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.017	-0.012	12.940	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.030	-0.038	16.239	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.994	1.011	19.324	0.148	0.148	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.048	0.038	20.860	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.050	0.008	15.223	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.926	-0.968	16.806	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.855	-0.942	18.474	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.024	-0.001	14.765	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.045	0.016	13.518	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.002	0.004	14.578	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.898	0.942	15.946	0.331	0.331	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.024	0.013	11.003	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.002	-0.006	12.650	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.040	-0.009	14.253	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.950	-0.987	12.307	-0.747	-0.747	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.064	-0.030	7.895	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.081	-0.030	11.916	0.086	0.086	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.018	0.001	10.912	0.067	0.067	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	-0.029	13.572	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.055	0.015	14.447	0.060	0.060	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.882	-0.925	14.676	0.461	0.461	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.857	0.932	12.067	-0.358	-0.358	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.028	0.033	9.198	0.065	0.065	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.047	-0.018	5.754	0.442	0.442	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.021	-0.026	7.189	-0.325	-0.325	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.878	-0.928	5.873	-0.482	-0.482	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.031	-0.036	8.722	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.049	-0.015	10.709	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.878	-0.959	12.924	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.941	0.983	16.569	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.046	0.016	18.849	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.003	-0.015	21.675	0.024	0.024	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.005	-0.007	25.419	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.032	0.016	28.732	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.029	0.002	32.218	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.001	0.023	35.383	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.065	0.018	36.422	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.010	-0.033	30.937	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.032	0.022	30.767	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.097	-0.032	27.375	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.928	0.933	22.997	0.217	0.217	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.023	0.044	19.477	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.055	0.020	17.778	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.065	-0.034	12.993	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.036	-0.013	10.782	0.076	0.076	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.949	0.981	6.346	1.360	1.360	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.036	-0.001	6.484	0.356	0.356	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.925	0.976	2.446	-19.041	-22.165	12.442	-4.122	-5.196	0.055
55	A	55	ARG	1	1.019	1.003	5.002	0.531	0.613	-0.001	-0.005	-0.076	0.000
56	A	56	LYS	1	0.888	0.938	6.040	-0.421	-0.421	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.951	-0.990	5.320	3.139	3.139	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.069	-0.016	6.891	-0.364	-0.364	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.002	-0.015	9.538	0.136	0.136	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.081	0.018	11.975	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.794	-0.901	6.840	1.166	1.166	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.930	0.968	8.758	-1.745	-1.745	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.055	-0.018	9.992	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.001	-0.009	10.003	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.847	-0.904	6.943	0.508	0.508	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.058	-0.030	9.367	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	-0.026	12.642	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.918	-0.948	9.230	0.547	0.547	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.024	0.011	11.002	-0.118	-0.118	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.041	-0.026	12.339	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.001	-0.044	15.679	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.915	-0.923	13.437	0.052	0.052	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.008	0.002	15.478	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.179	-0.093	17.488	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.056	-0.015	18.809	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.096	-0.048	18.860	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.051	0.041	17.414	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.091	-0.063	16.678	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.856	-0.917	15.998	0.208	0.208	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.037	-0.023	13.575	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	-0.005	15.229	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.010	-0.044	14.524	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.949	-0.942	17.223	0.197	0.197	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.021	-0.022	16.725	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.005	0.015	19.069	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.857	-0.957	18.607	0.421	0.421	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.043	-0.027	21.250	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.902	-0.953	24.871	0.198	0.198	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.783	0.929	21.852	-0.347	-0.347	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.950	-0.994	22.581	0.233	0.233	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.044	-0.012	14.959	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.032	-0.032	20.101	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.010	-0.006	17.154	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.010	-0.015	19.678	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.003	0.011	18.647	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.959	0.973	20.609	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.066	0.014	20.658	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.912	-0.960	22.355	0.059	0.059	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.790	-0.899	21.941	0.082	0.082	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.093	-0.037	21.373	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.047	-0.022	24.474	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.008	0.006	26.058	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.021	0.010	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.032	0.006	29.315	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.022	-0.011	32.234	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.911	0.938	30.031	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	107	ARG	1	1.029	1.033	27.626	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.019	0.015	28.299	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.066	0.006	29.018	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.042	0.008	25.565	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.094	0.045	24.186	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.927	-0.965	24.996	0.195	0.195	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.072	-0.042	25.263	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.053	0.030	19.421	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.041	0.032	21.179	0.033	0.033	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.063	-0.032	22.089	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.012	-0.004	20.083	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.083	0.034	16.149	0.040	0.040	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.010	-0.003	17.634	0.057	0.057	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.056	-0.012	19.691	0.027	0.027	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.008	-0.004	14.061	0.043	0.043	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.031	-0.004	14.876	0.076	0.076	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.045	-0.039	16.064	0.046	0.046	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.930	1.003	14.586	-0.808	-0.808	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.120	-0.060	13.369	0.130	0.130	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.014	-0.024	15.269	0.080	0.080	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.018	-0.001	17.948	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.840	-0.888	20.878	0.337	0.337	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.014	-0.018	21.557	0.022	0.022	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.001	0.000	18.722	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.931	0.972	21.970	-0.260	-0.260	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.014	0.027	18.421	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.850	0.930	21.749	-0.242	-0.242	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.027	0.017	19.872	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.865	-0.950	22.947	0.145	0.145	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.044	0.026	23.423	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.823	-0.891	24.873	0.124	0.124	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.055	0.019	27.313	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.024	-0.015	28.944	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.815	0.905	26.477	-0.198	-0.198	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.877	-0.921	31.690	0.103	0.103	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.856	0.922	29.958	-0.115	-0.115	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.842	0.902	33.704	-0.103	-0.103	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.920	0.949	35.761	-0.108	-0.108	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.864	-0.923	37.889	0.072	0.072	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.052	-0.017	38.141	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.012	-0.001	37.644	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.832	-0.927	41.499	0.084	0.084	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.086	-0.048	43.563	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.017	0.003	43.180	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.003	0.005	45.526	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.959	0.974	46.349	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.018	-0.003	47.672	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.021	-0.036	48.512	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.049	0.030	51.177	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.036	-0.011	53.367	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LYS	1	1.041	1.009	50.898	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.019	0.045	54.081	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.903	0.948	56.349	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.928	0.957	58.596	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.043	-0.037	58.089	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.898	0.953	60.522	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.971	1.000	55.880	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.024	-0.026	55.007	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.026	-0.017	50.180	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.003	0.007	48.770	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.037	-0.015	44.484	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.857	-0.930	40.675	0.067	0.067	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.049	-0.035	39.897	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.001	0.011	38.103	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.091	0.069	34.030	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.049	-0.003	35.669	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.018	0.008	32.409	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.828	-0.903	35.577	0.103	0.103	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.877	0.940	38.129	-0.102	-0.102	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.940	0.979	39.255	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.003	0.001	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.041	0.020	41.519	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.046	-0.030	44.373	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.017	-0.003	44.049	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.028	0.000	45.296	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.037	-0.028	46.889	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.035	-0.005	47.367	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.027	-0.022	50.673	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.814	-0.895	53.866	0.049	0.049	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.921	0.948	55.456	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.012	-0.021	58.246	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.051	-0.014	53.799	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.003	0.002	54.320	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	0.000	49.244	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.966	0.956	49.845	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.053	-0.016	45.412	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.857	-0.913	47.013	0.063	0.063	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.054	0.024	45.723	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.878	-0.929	43.260	0.081	0.081	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.851	-0.922	37.531	0.102	0.102	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.006	-0.009	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.016	-0.034	38.528	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.875	0.953	41.124	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.009	-0.002	41.839	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.027	0.011	44.377	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.083	-0.037	46.550	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.023	0.006	48.679	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.000	-0.008	52.195	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.006	56.008	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.950	0.985	57.693	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.943	0.961	60.051	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.939	-0.956	63.311	0.045	0.045	0.000	0.000	0.000	0.000

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