FMO DATABASE

FMODB ID: 7G7JK

Calculation Name: 1WJ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WJ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WG9

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2086952.247018
FMO2-HF: Nuclear repulsion	2013938.484277
FMO2-HF: Total energy	-73013.762741
FMO2-MP2: Total energy	-73232.344064

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.
-29.069	-20.039	29.948	-11.968	-27.011	-0.081

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 : -0.047 / q_NPA : -0.013

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	-0.032	-0.017	3.808	0.769	3.027	-0.013	-1.056	-1.190	0.005
4	A	4	THR	0	0.044	0.017	5.755	-0.180	-0.180	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.914	0.967	9.243	0.727	0.727	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.043	0.030	12.274	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.009	0.000	14.983	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.012	0.002	17.326	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.053	0.024	20.396	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.021	0.000	24.006	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.028	0.031	26.474	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.028	0.026	25.077	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.943	0.958	26.779	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.037	0.015	24.522	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.092	0.044	22.375	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.867	0.917	23.032	0.048	0.048	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.768	0.878	22.779	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.714	-0.822	20.139	0.051	0.051	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.044	-0.026	20.311	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.027	0.000	22.229	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.029	0.015	23.403	0.042	0.042	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.058	0.020	19.003	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.013	0.011	18.805	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.856	-0.894	20.160	0.104	0.104	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.026	0.026	16.148	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.020	0.023	12.447	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.849	0.922	15.906	-0.150	-0.150	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.034	-0.048	17.960	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.003	-0.006	12.325	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.017	-0.035	13.385	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.916	0.970	14.324	0.046	0.046	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.023	0.027	12.262	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.014	0.007	8.307	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.013	0.010	11.717	0.125	0.125	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.852	0.914	14.684	0.176	0.176	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.019	0.008	9.774	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.066	-0.041	11.335	0.179	0.179	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.885	-0.913	13.173	0.094	0.094	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.847	-0.908	14.331	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.022	0.000	13.643	0.037	0.037	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.871	0.920	10.022	0.306	0.306	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.710	-0.826	6.611	0.121	0.121	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.844	0.913	6.053	-1.822	-1.822	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.027	0.036	6.365	0.350	0.350	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.052	-0.023	6.068	0.072	0.072	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.003	-0.007	8.216	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.795	0.860	10.554	-0.699	-0.699	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.048	0.046	13.248	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.792	-0.878	13.714	0.404	0.404	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.027	-0.021	17.115	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.010	0.016	20.643	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.963	0.979	21.468	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.035	0.014	25.391	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.006	-0.008	27.990	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.952	-0.958	25.226	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.012	-0.009	22.740	0.018	0.018	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.004	0.005	20.507	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.003	-0.001	15.103	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.006	-0.005	12.936	0.095	0.095	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.060	-0.016	8.633	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.012	-0.014	8.173	0.308	0.308	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.015	-0.025	2.758	-1.737	-0.456	1.906	-0.764	-2.424	-0.006
63	A	63	THR	0	-0.010	-0.003	3.934	0.436	0.736	0.000	-0.067	-0.233	0.000
64	A	64	LEU	0	-0.064	-0.052	2.363	-4.845	-2.280	3.301	-2.679	-3.188	-0.025
65	A	65	THR	0	-0.081	-0.058	3.330	-1.475	-1.113	0.015	-0.020	-0.357	-0.002
66	A	66	GLU	-1	-0.916	-0.959	5.745	-2.529	-2.529	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.031	-0.013	6.926	0.452	0.452	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.791	-0.862	9.784	-0.705	-0.705	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.025	-0.063	9.815	0.252	0.252	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.066	-0.042	15.136	0.099	0.099	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.022	-0.008	16.324	0.064	0.064	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.111	-0.050	15.974	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.892	-0.939	19.836	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.892	-0.948	22.727	-0.221	-0.221	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.017	-0.011	24.355	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.072	-0.070	18.269	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.000	-0.027	18.407	0.032	0.032	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.008	0.032	19.324	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.019	-0.006	14.326	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.046	-0.018	14.100	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.023	0.000	13.167	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.038	0.031	8.792	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.879	0.937	8.332	1.568	1.568	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.046	0.032	4.808	-0.779	-0.779	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.036	-0.034	2.369	-1.189	1.317	4.355	-1.754	-5.106	-0.005
86	A	86	HIS	0	0.051	0.018	1.988	-13.095	-12.758	10.778	-5.035	-6.080	-0.052
87	A	87	PRO	0	-0.037	-0.008	2.807	0.285	1.100	0.741	-0.292	-1.263	0.000
88	A	88	ALA	0	0.076	0.044	5.644	0.385	0.385	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.048	-0.023	5.460	0.056	0.056	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.927	0.950	9.329	0.228	0.228	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.056	0.017	12.979	0.043	0.043	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.025	0.025	15.386	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.012	0.000	10.200	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.869	0.927	13.666	-0.142	-0.142	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.066	-0.030	8.806	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.916	0.950	12.995	0.041	0.041	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.021	-0.019	11.305	0.048	0.048	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.844	0.891	11.782	-0.418	-0.418	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.043	-0.018	11.451	0.213	0.213	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.904	0.960	13.704	-0.535	-0.535	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.009	-0.013	14.855	0.135	0.135	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.053	0.027	16.733	-0.086	-0.086	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.027	-0.027	19.306	0.051	0.051	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.060	0.036	20.364	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.917	0.956	20.089	-0.492	-0.492	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.959	0.964	20.146	-0.519	-0.519	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.071	0.050	19.994	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.967	0.987	30.945	-0.245	-0.245	0.000	0.000	0.000	0.000
109	A	118	THR	0	0.111	0.036	28.635	0.020	0.020	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.039	0.014	27.197	0.027	0.027	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.035	0.003	26.102	0.021	0.021	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.877	-0.932	26.323	0.318	0.318	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.759	0.877	23.151	-0.305	-0.305	0.000	0.000	0.000	0.000
114	A	123	VAL	0	0.011	0.007	21.691	0.058	0.058	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.061	0.037	21.475	0.040	0.040	0.000	0.000	0.000	0.000
116	A	125	TRP	0	-0.064	-0.028	16.352	0.065	0.065	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.031	-0.022	15.200	0.083	0.083	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.853	-0.937	17.155	0.520	0.520	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.844	0.902	18.259	-0.547	-0.547	0.000	0.000	0.000	0.000
120	A	129	ARG	1	0.833	0.938	15.173	-0.759	-0.759	0.000	0.000	0.000	0.000
121	A	130	LEU	0	0.008	-0.002	12.336	0.162	0.162	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.826	-0.887	13.863	0.620	0.620	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.907	-0.953	16.008	0.718	0.718	0.000	0.000	0.000	0.000
124	A	133	GLY	0	-0.077	-0.035	11.988	0.074	0.074	0.000	0.000	0.000	0.000
125	A	134	GLY	0	0.019	0.026	10.803	0.220	0.220	0.000	0.000	0.000	0.000
126	A	135	PHE	0	-0.007	-0.017	6.752	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.963	0.966	12.888	-0.446	-0.446	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.015	0.007	16.118	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.027	-0.011	17.546	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.906	-0.953	19.760	0.289	0.289	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.029	-0.020	23.517	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.842	-0.913	25.789	0.126	0.126	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.817	0.883	28.237	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.034	0.041	27.088	0.008	0.008	0.000	0.000	0.000	0.000
135	A	144	PRO	0	0.034	0.012	22.086	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	145	TRP	0	0.013	0.011	20.069	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.058	-0.053	18.530	0.043	0.043	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.001	0.008	20.695	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	148	ILE	0	-0.005	-0.006	21.038	0.040	0.040	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.009	0.004	19.837	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.022	0.009	22.395	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.821	-0.897	23.005	0.383	0.383	0.000	0.000	0.000	0.000
143	A	152	THR	0	0.006	0.002	23.840	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	153	PHE	0	0.020	0.006	25.080	0.039	0.039	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.032	-0.006	19.627	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.859	-0.926	24.258	0.188	0.188	0.000	0.000	0.000	0.000
147	A	170	GLN	0	0.011	0.008	27.811	0.005	0.005	0.000	0.000	0.000	0.000
148	A	171	VAL	0	-0.068	-0.039	21.470	0.021	0.021	0.000	0.000	0.000	0.000
149	A	172	GLN	0	0.019	0.018	23.868	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	173	ALA	0	0.010	0.000	20.478	0.065	0.065	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.001	-0.004	20.172	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	175	LEU	0	-0.049	-0.022	17.051	0.093	0.093	0.000	0.000	0.000	0.000
153	A	176	PHE	0	0.021	-0.003	16.630	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.816	-0.891	16.443	0.347	0.347	0.000	0.000	0.000	0.000
155	A	178	GLY	0	0.037	0.015	16.348	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	179	ARG	1	0.867	0.945	15.770	-0.188	-0.188	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.026	0.022	10.817	0.025	0.025	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.788	-0.894	14.130	0.247	0.247	0.000	0.000	0.000	0.000
159	A	182	VAL	0	-0.022	-0.008	9.685	0.116	0.116	0.000	0.000	0.000	0.000
160	A	183	VAL	0	-0.025	-0.005	12.448	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.817	-0.904	13.163	0.782	0.782	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.018	-0.010	9.935	0.186	0.186	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.842	-0.913	8.567	1.330	1.330	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.827	0.899	8.733	-0.461	-0.461	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.016	0.006	8.207	0.411	0.411	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.070	0.019	2.666	0.271	0.717	0.508	-0.108	-0.845	0.000
167	A	190	ALA	0	-0.034	-0.014	4.599	2.400	2.626	0.001	-0.022	-0.206	0.000
168	A	191	THR	0	-0.032	-0.038	6.774	0.731	0.731	0.000	0.000	0.000	0.000
169	A	192	LEU	0	-0.035	0.002	2.867	-1.397	-0.375	0.416	-0.292	-1.146	-0.001
170	A	193	ARG	1	0.974	0.990	2.500	-3.711	-5.030	7.889	-1.966	-4.603	0.003
171	A	194	ARG	1	0.877	0.956	3.789	-3.903	-5.672	0.051	2.087	-0.370	0.002
172	A	195	GLY	0	0.099	0.057	7.203	-0.829	-0.829	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.079	-0.063	8.655	-0.280	-0.280	0.000	0.000	0.000	0.000
174	A	197	GLY	0	0.027	0.012	11.951	-0.157	-0.157	0.000	0.000	0.000	0.000
175	A	198	PRO	0	-0.029	-0.018	14.438	0.141	0.141	0.000	0.000	0.000	0.000
176	A	199	GLY	0	0.075	0.026	16.549	0.008	0.008	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.779	0.887	10.523	-2.032	-2.032	0.000	0.000	0.000	0.000
178	A	201	ALA	0	-0.022	0.004	13.127	0.021	0.021	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.025	-0.026	15.534	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	203	GLY	0	0.048	0.037	13.959	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.060	-0.029	14.785	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	205	GLY	0	-0.003	-0.002	12.020	0.107	0.107	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.013	0.015	6.605	0.421	0.421	0.000	0.000	0.000	0.000
184	A	207	LEU	0	-0.019	-0.001	7.869	-0.445	-0.445	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.030	0.021	6.858	0.483	0.483	0.000	0.000	0.000	0.000
186	A	209	VAL	0	0.030	0.009	6.074	-0.202	-0.202	0.000	0.000	0.000	0.000
187	A	210	ALA	0	0.006	0.000	8.615	-0.216	-0.216	0.000	0.000	0.000	0.000
188	A	211	PRO	0	0.070	0.061	10.906	0.087	0.087	0.000	0.000	0.000	0.000

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