FMO DATABASE

FMODB ID: 22QKR

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	OptAll
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	-2089053.2219
FMO2-HF: Nuclear repulsion	2016039.088167
FMO2-HF: Total energy	-73014.133733
FMO2-MP2: Total energy	-73232.724821

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.
-27.584	-19.86	32.612	-11.621	-28.716	-0.085

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 : -0.044 / 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	-0.029	-0.017	3.620	0.523	2.874	0.002	-1.204	-1.148	0.003
4	A	4	THR	0	0.026	0.010	5.961	-0.204	-0.204	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.920	0.967	9.562	0.615	0.615	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.049	0.037	12.706	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.021	-0.010	15.369	0.079	0.079	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.022	0.006	17.405	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.024	0.006	20.805	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.038	0.009	24.435	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.035	0.030	26.950	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.045	0.036	24.941	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.937	0.956	26.936	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.031	0.024	24.462	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.080	0.037	22.501	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.844	0.900	23.428	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.764	0.871	22.734	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.706	-0.808	20.290	0.051	0.051	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.034	-0.033	20.773	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.023	0.009	22.665	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.054	0.026	23.665	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.036	0.019	18.849	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.030	0.019	18.862	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.841	-0.866	20.174	0.101	0.101	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.027	0.021	16.481	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.029	0.030	12.546	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.841	0.907	16.006	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.038	-0.049	18.009	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.029	-0.020	12.490	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.025	-0.039	13.547	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.838	0.933	14.773	0.104	0.104	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.028	0.033	12.685	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.024	0.013	8.379	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.006	0.001	11.742	0.108	0.108	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.815	0.875	14.506	0.169	0.169	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.029	0.014	9.829	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.072	-0.042	11.242	0.174	0.174	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.873	-0.900	13.216	0.081	0.081	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.826	-0.894	14.161	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.014	0.000	13.538	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.847	0.911	9.689	0.426	0.426	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.700	-0.825	6.725	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.830	0.903	5.583	-1.753	-1.753	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.037	0.038	6.351	0.399	0.399	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.057	-0.026	5.923	0.155	0.155	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.001	-0.007	8.315	-0.253	-0.253	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.769	0.844	10.411	-0.686	-0.686	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.053	0.043	13.385	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.764	-0.852	13.790	0.407	0.407	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.039	-0.036	17.321	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.008	0.019	20.950	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.953	0.967	21.871	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.028	0.021	26.029	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.004	-0.005	29.033	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.909	-0.946	25.340	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.020	-0.023	23.235	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.014	0.019	21.157	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	-0.001	15.780	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.013	-0.002	13.237	0.086	0.086	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.052	-0.012	9.008	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.016	-0.008	8.434	0.253	0.253	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.034	-0.034	2.909	-1.435	-0.079	1.434	-0.676	-2.114	-0.005
63	A	63	THR	0	-0.004	-0.006	3.890	0.322	0.575	-0.001	-0.049	-0.203	0.000
64	A	64	LEU	0	-0.066	-0.049	2.277	-4.792	-1.987	2.998	-2.480	-3.324	-0.024
65	A	65	THR	0	-0.089	-0.060	3.325	-1.338	-1.036	0.014	0.013	-0.329	-0.002
66	A	66	GLU	-1	-0.891	-0.944	5.816	-2.294	-2.294	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.034	-0.011	7.281	0.412	0.412	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.783	-0.864	10.104	-0.622	-0.622	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.031	-0.062	9.926	0.234	0.234	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.054	-0.041	15.441	0.096	0.096	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.002	0.012	16.561	0.061	0.061	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.084	-0.043	15.935	0.066	0.066	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.841	-0.925	19.854	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.898	-0.951	23.203	-0.194	-0.194	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.012	0.008	24.619	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.096	-0.080	18.503	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.018	-0.014	18.710	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.000	0.023	19.398	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.032	0.009	14.433	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.038	-0.020	14.596	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.004	-0.004	13.430	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.034	0.024	9.183	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.878	0.935	8.411	1.565	1.565	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.049	0.037	4.935	-0.655	-0.655	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.034	-0.029	2.313	-1.481	0.952	4.253	-1.689	-4.997	-0.004
86	A	86	HIS	0	0.060	0.024	1.993	-13.561	-14.028	12.942	-5.710	-6.766	-0.057
87	A	87	PRO	0	-0.034	-0.003	2.920	0.488	1.320	0.344	-0.217	-0.959	0.000
88	A	88	ALA	0	0.082	0.030	5.851	0.500	0.500	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.063	-0.024	5.518	0.085	0.085	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.930	0.959	9.220	0.245	0.245	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.041	0.006	12.871	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.033	0.029	15.211	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.008	-0.007	9.737	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.867	0.919	13.131	-0.134	-0.134	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.073	-0.027	9.199	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.927	0.952	13.364	0.063	0.063	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.035	-0.020	11.368	0.043	0.043	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.804	0.860	11.733	-0.400	-0.400	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.037	-0.017	11.445	0.223	0.223	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.887	0.954	13.545	-0.516	-0.516	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.014	-0.007	14.534	0.151	0.151	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.052	0.017	16.507	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.023	-0.022	19.197	0.049	0.049	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.053	0.041	20.249	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.940	0.965	20.171	-0.495	-0.495	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.939	0.954	20.405	-0.519	-0.519	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.071	0.055	20.056	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.919	0.951	30.507	-0.243	-0.243	0.000	0.000	0.000	0.000
109	A	118	THR	0	0.079	0.032	28.469	0.017	0.017	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.026	-0.001	26.917	0.027	0.027	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.047	0.023	25.671	0.021	0.021	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.839	-0.912	25.642	0.310	0.310	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.786	0.882	22.843	-0.301	-0.301	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.001	0.005	21.286	0.058	0.058	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.073	0.040	21.034	0.043	0.043	0.000	0.000	0.000	0.000
116	A	125	TRP	0	-0.088	-0.043	16.119	0.067	0.067	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.015	-0.008	14.922	0.081	0.081	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.852	-0.945	16.743	0.514	0.514	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.832	0.880	17.718	-0.536	-0.536	0.000	0.000	0.000	0.000
120	A	129	ARG	1	0.778	0.885	14.957	-0.724	-0.724	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.016	-0.008	12.077	0.180	0.180	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.824	-0.881	13.609	0.608	0.608	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.785	-0.869	15.646	0.729	0.729	0.000	0.000	0.000	0.000
124	A	133	GLY	0	-0.060	-0.015	11.863	0.108	0.108	0.000	0.000	0.000	0.000
125	A	134	GLY	0	0.026	0.026	10.405	0.245	0.245	0.000	0.000	0.000	0.000
126	A	135	PHE	0	-0.003	-0.015	6.719	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.955	0.965	12.774	-0.427	-0.427	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.025	-0.009	15.907	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.048	-0.015	17.495	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.881	-0.937	19.725	0.273	0.273	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.014	-0.021	23.525	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.845	-0.907	26.057	0.122	0.122	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.825	0.894	28.504	-0.134	-0.134	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.023	0.028	27.107	0.006	0.006	0.000	0.000	0.000	0.000
135	A	144	PRO	0	0.041	0.015	21.969	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	145	TRP	0	0.021	0.012	19.904	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.066	-0.053	18.610	0.034	0.034	0.000	0.000	0.000	0.000
138	A	147	GLN	0	0.005	0.008	20.642	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	148	ILE	0	-0.007	-0.007	20.871	0.038	0.038	0.000	0.000	0.000	0.000
140	A	149	LEU	0	0.004	0.010	19.854	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.023	0.012	22.465	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.826	-0.900	22.934	0.377	0.377	0.000	0.000	0.000	0.000
143	A	152	THR	0	0.012	0.012	23.708	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	153	PHE	0	0.001	0.001	25.079	0.035	0.035	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.018	0.000	20.091	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.878	-0.928	24.546	0.189	0.189	0.000	0.000	0.000	0.000
147	A	170	GLN	0	0.021	0.007	27.635	0.006	0.006	0.000	0.000	0.000	0.000
148	A	171	VAL	0	-0.059	-0.046	21.102	0.020	0.020	0.000	0.000	0.000	0.000
149	A	172	GLN	0	0.014	0.013	23.714	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	173	ALA	0	-0.016	-0.011	20.470	0.062	0.062	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.003	-0.003	19.988	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	175	LEU	0	-0.034	-0.019	16.942	0.089	0.089	0.000	0.000	0.000	0.000
153	A	176	PHE	0	0.022	0.004	16.440	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.761	-0.846	16.363	0.360	0.360	0.000	0.000	0.000	0.000
155	A	178	GLY	0	0.041	0.010	16.464	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	179	ARG	1	0.834	0.931	15.771	-0.180	-0.180	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.019	0.018	10.786	0.022	0.022	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.766	-0.870	14.002	0.230	0.230	0.000	0.000	0.000	0.000
159	A	182	VAL	0	-0.020	-0.003	9.535	0.119	0.119	0.000	0.000	0.000	0.000
160	A	183	VAL	0	-0.028	-0.013	12.284	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.812	-0.889	12.791	0.807	0.807	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.029	0.004	9.776	0.188	0.188	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.749	-0.856	8.226	1.682	1.682	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.812	0.877	8.306	-0.415	-0.415	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.002	0.018	7.951	0.441	0.441	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.056	0.011	2.520	0.288	0.460	1.147	-0.120	-1.200	0.000
167	A	190	ALA	0	-0.046	-0.004	4.180	2.715	3.094	0.012	-0.080	-0.311	0.000
168	A	191	THR	0	-0.053	-0.051	6.671	0.560	0.560	0.000	0.000	0.000	0.000
169	A	192	LEU	0	-0.053	-0.014	2.528	-1.797	-0.953	1.720	-0.597	-1.967	0.001
170	A	193	ARG	1	0.883	0.912	2.506	-3.416	-4.185	7.712	-1.961	-4.981	0.002
171	A	194	ARG	1	0.875	0.955	3.679	-3.115	-5.882	0.035	3.149	-0.417	0.001
172	A	195	GLY	0	0.099	0.037	6.656	-0.972	-0.972	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.057	-0.037	8.306	-0.342	-0.342	0.000	0.000	0.000	0.000
174	A	197	GLY	0	0.013	0.005	11.698	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	198	PRO	0	-0.030	-0.012	14.314	0.138	0.138	0.000	0.000	0.000	0.000
176	A	199	GLY	0	0.058	0.009	16.276	0.026	0.026	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.784	0.905	10.578	-1.971	-1.971	0.000	0.000	0.000	0.000
178	A	201	ALA	0	-0.012	0.011	13.601	0.003	0.003	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.005	-0.012	15.874	-0.098	-0.098	0.000	0.000	0.000	0.000
180	A	203	GLY	0	0.039	0.027	14.208	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.056	-0.032	14.540	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	205	GLY	0	0.019	-0.004	11.963	0.111	0.111	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.005	0.011	6.664	0.448	0.448	0.000	0.000	0.000	0.000
184	A	207	LEU	0	-0.031	-0.002	7.798	-0.465	-0.465	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.011	0.007	7.013	0.462	0.462	0.000	0.000	0.000	0.000
186	A	209	VAL	0	0.035	0.011	6.243	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	210	ALA	0	0.000	0.002	8.593	-0.216	-0.216	0.000	0.000	0.000	0.000
188	A	211	PRO	0	0.064	0.051	11.151	0.090	0.090	0.000	0.000	0.000	0.000

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