FMO DATABASE

FMODB ID: G62G1

Calculation Name: 3JWI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JWI

Chain ID: B

ChEMBL ID:

UniProt ID: A3DJ37

Base Structure: X-ray

Registration Date: 2023-09-19

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2359657.135871
FMO2-HF: Nuclear repulsion	2279870.920703
FMO2-HF: Total energy	-79786.215168
FMO2-MP2: Total energy	-80023.394329

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(B:12:ASN)

Summations of interaction energy for fragment #1(B:12:ASN)

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.
-10.728	-11.866	10.055	-3.865	-5.052	0.029

Interaction energy analysis for fragmet #1(B:12:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.015

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	B	14	ASN	0	0.017	0.003	3.290	-1.670	0.037	-0.002	-0.710	-0.996	0.000
4	B	15	GLN	0	-0.009	-0.006	3.384	0.084	0.846	0.026	-0.223	-0.565	0.001
5	B	16	GLN	0	0.025	0.010	1.842	-10.652	-14.326	10.032	-2.928	-3.430	0.028
6	B	17	ARG	1	0.874	0.941	5.541	-2.158	-2.091	-0.001	-0.004	-0.061	0.000
7	B	18	LEU	0	0.013	-0.006	8.277	-0.206	-0.206	0.000	0.000	0.000	0.000
8	B	19	GLY	0	0.005	0.006	8.675	-0.187	-0.187	0.000	0.000	0.000	0.000
9	B	20	THR	0	0.019	-0.003	9.301	-0.178	-0.178	0.000	0.000	0.000	0.000
10	B	21	VAL	0	-0.005	0.002	11.507	-0.185	-0.185	0.000	0.000	0.000	0.000
11	B	22	VAL	0	-0.015	-0.016	13.458	-0.102	-0.102	0.000	0.000	0.000	0.000
12	B	23	ALA	0	0.001	0.003	13.265	-0.078	-0.078	0.000	0.000	0.000	0.000
13	B	24	VAL	0	0.019	0.004	15.121	-0.069	-0.069	0.000	0.000	0.000	0.000
14	B	25	LEU	0	-0.001	-0.004	17.440	-0.069	-0.069	0.000	0.000	0.000	0.000
15	B	26	LYS	1	0.822	0.891	17.779	-0.175	-0.175	0.000	0.000	0.000	0.000
16	B	27	SER	0	-0.039	-0.014	18.957	-0.021	-0.021	0.000	0.000	0.000	0.000
17	B	28	VAL	0	-0.040	-0.013	20.779	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	29	ASN	0	-0.071	-0.033	23.264	-0.038	-0.038	0.000	0.000	0.000	0.000
19	B	30	ALA	0	0.017	0.023	22.754	-0.027	-0.027	0.000	0.000	0.000	0.000
20	B	31	LYS	1	0.850	0.915	23.282	-0.059	-0.059	0.000	0.000	0.000	0.000
21	B	32	LYS	1	0.831	0.913	24.991	-0.085	-0.085	0.000	0.000	0.000	0.000
22	B	33	VAL	0	0.020	0.000	19.968	0.021	0.021	0.000	0.000	0.000	0.000
23	B	34	ILE	0	-0.022	0.000	23.334	-0.032	-0.032	0.000	0.000	0.000	0.000
24	B	35	ASP	-1	-0.798	-0.892	17.241	0.118	0.118	0.000	0.000	0.000	0.000
25	B	36	LEU	0	-0.026	-0.021	20.501	-0.038	-0.038	0.000	0.000	0.000	0.000
26	B	37	GLY	0	0.052	0.014	19.620	0.033	0.033	0.000	0.000	0.000	0.000
27	B	38	CYS	0	-0.067	-0.015	17.290	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	39	GLY	0	0.057	0.040	16.423	-0.051	-0.051	0.000	0.000	0.000	0.000
29	B	40	GLU	-1	-0.857	-0.920	14.847	-0.357	-0.357	0.000	0.000	0.000	0.000
30	B	41	GLY	0	0.058	0.030	15.991	-0.067	-0.067	0.000	0.000	0.000	0.000
31	B	42	ASN	0	0.001	-0.027	10.810	-0.078	-0.078	0.000	0.000	0.000	0.000
32	B	43	LEU	0	0.040	0.033	12.718	-0.064	-0.064	0.000	0.000	0.000	0.000
33	B	44	LEU	0	0.083	0.031	13.981	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	45	SER	0	-0.060	-0.011	13.359	-0.015	-0.015	0.000	0.000	0.000	0.000
35	B	46	LEU	0	-0.060	-0.031	9.611	-0.123	-0.123	0.000	0.000	0.000	0.000
36	B	47	LEU	0	0.065	0.032	14.021	0.010	0.010	0.000	0.000	0.000	0.000
37	B	48	LEU	0	0.037	0.023	17.382	0.004	0.004	0.000	0.000	0.000	0.000
38	B	49	LYS	1	0.905	0.966	11.887	0.772	0.772	0.000	0.000	0.000	0.000
39	B	50	ASP	-1	-0.732	-0.815	17.304	0.034	0.034	0.000	0.000	0.000	0.000
40	B	51	LYS	1	0.797	0.866	18.817	0.168	0.168	0.000	0.000	0.000	0.000
41	B	52	SER	0	-0.038	-0.027	21.226	0.016	0.016	0.000	0.000	0.000	0.000
42	B	53	PHE	0	0.000	0.008	18.352	0.003	0.003	0.000	0.000	0.000	0.000
43	B	54	GLU	-1	-0.800	-0.889	23.504	0.007	0.007	0.000	0.000	0.000	0.000
44	B	55	GLN	0	-0.049	-0.024	25.730	-0.022	-0.022	0.000	0.000	0.000	0.000
45	B	56	ILE	0	-0.003	0.009	19.945	0.023	0.023	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.031	0.010	23.135	-0.032	-0.032	0.000	0.000	0.000	0.000
47	B	58	GLY	0	0.000	0.005	21.367	0.020	0.020	0.000	0.000	0.000	0.000
48	B	59	VAL	0	-0.017	-0.016	21.932	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	60	ASP	-1	-0.775	-0.896	20.554	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	61	VAL	0	0.061	0.030	23.196	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	62	SER	0	-0.016	-0.001	23.616	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	63	TYR	0	0.077	0.013	24.409	-0.017	-0.017	0.000	0.000	0.000	0.000
53	B	64	SER	0	-0.030	-0.009	24.735	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	65	VAL	0	-0.020	0.004	19.060	-0.028	-0.028	0.000	0.000	0.000	0.000
55	B	66	LEU	0	0.028	0.009	20.879	-0.029	-0.029	0.000	0.000	0.000	0.000
56	B	67	GLU	-1	-0.787	-0.878	23.007	-0.152	-0.152	0.000	0.000	0.000	0.000
57	B	68	ARG	1	0.833	0.898	18.122	0.200	0.200	0.000	0.000	0.000	0.000
58	B	69	ALA	0	-0.002	0.001	18.782	-0.043	-0.043	0.000	0.000	0.000	0.000
59	B	70	LYS	1	0.820	0.895	19.830	0.110	0.110	0.000	0.000	0.000	0.000
60	B	71	ASP	-1	-0.824	-0.892	22.012	-0.319	-0.319	0.000	0.000	0.000	0.000
61	B	72	ARG	1	0.806	0.900	14.242	0.469	0.469	0.000	0.000	0.000	0.000
62	B	73	LEU	0	-0.072	-0.039	17.210	-0.064	-0.064	0.000	0.000	0.000	0.000
63	B	74	LYS	1	0.922	0.966	19.479	0.515	0.515	0.000	0.000	0.000	0.000
64	B	75	ILE	0	0.050	0.021	22.345	0.012	0.012	0.000	0.000	0.000	0.000
65	B	76	ASP	-1	-0.888	-0.952	24.763	-0.168	-0.168	0.000	0.000	0.000	0.000
66	B	77	ARG	1	0.835	0.900	25.104	0.293	0.293	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.035	0.009	22.207	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	79	PRO	0	0.044	0.008	25.771	0.024	0.024	0.000	0.000	0.000	0.000
69	B	80	GLU	-1	-0.827	-0.897	28.111	-0.106	-0.106	0.000	0.000	0.000	0.000
70	B	81	MET	0	-0.009	-0.013	27.797	0.006	0.006	0.000	0.000	0.000	0.000
71	B	82	GLN	0	0.007	0.012	21.187	0.042	0.042	0.000	0.000	0.000	0.000
72	B	83	ARG	1	0.889	0.927	25.660	0.149	0.149	0.000	0.000	0.000	0.000
73	B	84	LYS	1	0.922	0.964	27.215	0.092	0.092	0.000	0.000	0.000	0.000
74	B	85	ARG	1	0.749	0.878	21.308	0.116	0.116	0.000	0.000	0.000	0.000
75	B	86	ILE	0	-0.035	-0.014	20.716	0.008	0.008	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.017	0.016	24.745	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	88	LEU	0	-0.022	-0.015	21.420	0.000	0.000	0.000	0.000	0.000	0.000
78	B	89	PHE	0	-0.012	-0.007	25.441	0.000	0.000	0.000	0.000	0.000	0.000
79	B	90	GLN	0	-0.005	0.002	26.047	0.003	0.003	0.000	0.000	0.000	0.000
80	B	91	SER	0	-0.038	-0.053	27.348	0.008	0.008	0.000	0.000	0.000	0.000
81	B	92	SER	0	0.001	0.002	27.376	0.003	0.003	0.000	0.000	0.000	0.000
82	B	93	LEU	0	0.023	0.013	23.133	0.006	0.006	0.000	0.000	0.000	0.000
83	B	94	VAL	0	0.009	0.007	27.758	0.014	0.014	0.000	0.000	0.000	0.000
84	B	95	TYR	0	0.030	0.020	30.873	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	96	ARG	1	0.904	0.955	32.178	-0.092	-0.092	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.762	-0.849	31.199	0.022	0.022	0.000	0.000	0.000	0.000
87	B	98	LYS	1	0.921	0.947	32.613	-0.043	-0.043	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.798	0.878	31.057	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	100	PHE	0	0.019	-0.008	28.239	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	101	SER	0	0.005	0.013	29.968	0.010	0.010	0.000	0.000	0.000	0.000
91	B	102	GLY	0	-0.003	-0.001	32.372	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	103	TYR	0	-0.037	-0.019	26.257	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	104	ASP	-1	-0.792	-0.885	26.322	0.115	0.115	0.000	0.000	0.000	0.000
94	B	105	ALA	0	-0.036	-0.029	23.075	0.025	0.025	0.000	0.000	0.000	0.000
95	B	106	ALA	0	0.003	0.007	23.104	-0.032	-0.032	0.000	0.000	0.000	0.000
96	B	107	THR	0	-0.075	-0.061	17.664	0.039	0.039	0.000	0.000	0.000	0.000
97	B	108	VAL	0	0.025	0.008	18.646	-0.050	-0.050	0.000	0.000	0.000	0.000
98	B	109	ILE	0	-0.016	-0.012	12.486	0.068	0.068	0.000	0.000	0.000	0.000
99	B	110	GLU	-1	-0.822	-0.887	11.441	0.727	0.727	0.000	0.000	0.000	0.000
100	B	111	VAL	0	0.011	0.006	14.880	-0.075	-0.075	0.000	0.000	0.000	0.000
101	B	112	ILE	0	-0.010	-0.008	18.546	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	113	GLU	-1	-0.798	-0.877	15.870	0.403	0.403	0.000	0.000	0.000	0.000
103	B	114	HIS	0	-0.066	-0.026	15.774	-0.058	-0.058	0.000	0.000	0.000	0.000
104	B	115	LEU	0	-0.083	-0.035	21.005	-0.039	-0.039	0.000	0.000	0.000	0.000
105	B	116	ASP	-1	-0.768	-0.863	24.548	0.134	0.134	0.000	0.000	0.000	0.000
106	B	117	GLU	-1	-0.868	-0.950	27.799	0.175	0.175	0.000	0.000	0.000	0.000
107	B	118	ASN	0	-0.067	-0.036	29.961	0.000	0.000	0.000	0.000	0.000	0.000
108	B	119	ARG	1	0.894	0.926	27.254	-0.089	-0.089	0.000	0.000	0.000	0.000
109	B	120	LEU	0	0.020	0.028	24.437	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	121	GLN	0	0.043	0.028	27.646	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	122	ALA	0	-0.024	-0.018	31.064	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	123	PHE	0	0.038	0.007	22.543	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	124	GLU	-1	-0.763	-0.867	27.925	0.224	0.224	0.000	0.000	0.000	0.000
114	B	125	LYS	1	0.884	0.956	29.277	-0.126	-0.126	0.000	0.000	0.000	0.000
115	B	126	VAL	0	-0.032	-0.013	29.388	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	127	LEU	0	-0.014	0.022	24.198	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	128	PHE	0	0.049	0.010	24.772	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	129	GLU	-1	-0.800	-0.893	30.349	0.127	0.127	0.000	0.000	0.000	0.000
119	B	130	PHE	0	-0.082	-0.049	32.844	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	131	THR	0	-0.072	-0.055	28.519	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	132	ARG	1	0.762	0.889	30.906	-0.177	-0.177	0.000	0.000	0.000	0.000
122	B	133	PRO	0	0.065	0.047	26.915	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	134	GLN	0	0.014	0.005	27.842	0.003	0.003	0.000	0.000	0.000	0.000
124	B	135	THR	0	0.008	-0.008	22.398	0.028	0.028	0.000	0.000	0.000	0.000
125	B	136	VAL	0	-0.008	0.001	22.857	-0.026	-0.026	0.000	0.000	0.000	0.000
126	B	137	ILE	0	-0.032	-0.006	16.668	0.040	0.040	0.000	0.000	0.000	0.000
127	B	138	VAL	0	0.006	-0.002	18.699	-0.047	-0.047	0.000	0.000	0.000	0.000
128	B	139	SER	0	-0.062	-0.063	13.431	0.063	0.063	0.000	0.000	0.000	0.000
129	B	140	THR	0	0.008	-0.013	15.241	-0.109	-0.109	0.000	0.000	0.000	0.000
130	B	141	PRO	0	0.027	0.016	12.756	0.157	0.157	0.000	0.000	0.000	0.000
131	B	142	ASN	0	-0.034	-0.019	13.720	-0.221	-0.221	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.888	0.948	15.327	-0.342	-0.342	0.000	0.000	0.000	0.000
133	B	144	GLU	-1	-0.795	-0.871	17.850	0.563	0.563	0.000	0.000	0.000	0.000
134	B	145	TYR	0	0.050	0.030	9.874	0.032	0.032	0.000	0.000	0.000	0.000
135	B	146	ASN	0	0.019	-0.026	12.328	0.139	0.139	0.000	0.000	0.000	0.000
136	B	147	PHE	0	-0.071	-0.040	14.643	-0.074	-0.074	0.000	0.000	0.000	0.000
137	B	148	HIS	1	0.860	0.939	16.469	-0.638	-0.638	0.000	0.000	0.000	0.000
138	B	149	TYR	0	-0.043	-0.019	11.732	-0.055	-0.055	0.000	0.000	0.000	0.000
139	B	150	GLN	0	-0.069	-0.031	9.175	0.231	0.231	0.000	0.000	0.000	0.000
140	B	151	ASN	0	0.001	0.010	13.207	-0.144	-0.144	0.000	0.000	0.000	0.000
141	B	152	LEU	0	0.050	0.023	16.828	-0.055	-0.055	0.000	0.000	0.000	0.000
142	B	153	PHE	0	-0.095	-0.062	18.159	-0.057	-0.057	0.000	0.000	0.000	0.000
143	B	154	GLU	-1	-0.862	-0.935	15.320	0.358	0.358	0.000	0.000	0.000	0.000
144	B	155	GLY	0	-0.066	-0.022	19.600	-0.012	-0.012	0.000	0.000	0.000	0.000
145	B	156	ASN	0	-0.005	-0.004	20.281	0.018	0.018	0.000	0.000	0.000	0.000
146	B	157	LEU	0	0.037	0.017	20.676	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	158	ARG	1	0.829	0.916	22.347	-0.159	-0.159	0.000	0.000	0.000	0.000
148	B	159	HIS	0	0.059	0.028	18.800	0.030	0.030	0.000	0.000	0.000	0.000
149	B	160	ARG	1	0.834	0.920	20.555	-0.225	-0.225	0.000	0.000	0.000	0.000
150	B	161	ASP	-1	-0.786	-0.873	19.155	0.286	0.286	0.000	0.000	0.000	0.000
151	B	162	HIS	0	0.008	-0.029	12.649	-0.064	-0.064	0.000	0.000	0.000	0.000
152	B	163	ARG	1	0.863	0.918	17.952	-0.193	-0.193	0.000	0.000	0.000	0.000
153	B	164	PHE	0	0.011	-0.002	15.606	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	165	GLU	-1	-0.769	-0.841	14.393	0.656	0.656	0.000	0.000	0.000	0.000
155	B	166	TRP	0	0.026	0.007	18.486	-0.029	-0.029	0.000	0.000	0.000	0.000
156	B	167	THR	0	-0.024	-0.050	18.985	0.072	0.072	0.000	0.000	0.000	0.000
157	B	168	ARG	1	0.814	0.879	18.557	-0.699	-0.699	0.000	0.000	0.000	0.000
158	B	169	LYS	1	0.912	0.949	21.092	-0.441	-0.441	0.000	0.000	0.000	0.000
159	B	170	GLU	-1	-0.824	-0.866	23.388	0.354	0.354	0.000	0.000	0.000	0.000
160	B	171	PHE	0	-0.011	0.002	19.048	-0.030	-0.030	0.000	0.000	0.000	0.000
161	B	172	GLU	-1	-0.844	-0.924	22.746	0.469	0.469	0.000	0.000	0.000	0.000
162	B	173	THR	0	-0.022	-0.023	24.723	-0.033	-0.033	0.000	0.000	0.000	0.000
163	B	174	TRP	0	-0.028	-0.028	23.050	-0.021	-0.021	0.000	0.000	0.000	0.000
164	B	175	ALA	0	0.015	-0.005	23.730	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	176	VAL	0	0.008	0.005	25.884	-0.014	-0.014	0.000	0.000	0.000	0.000
166	B	177	LYS	1	0.879	0.947	28.847	-0.258	-0.258	0.000	0.000	0.000	0.000
167	B	178	VAL	0	-0.057	-0.033	27.065	-0.025	-0.025	0.000	0.000	0.000	0.000
168	B	179	ALA	0	-0.016	-0.011	28.083	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	180	GLU	-1	-0.911	-0.957	29.964	0.226	0.226	0.000	0.000	0.000	0.000
170	B	181	LYS	1	0.794	0.896	31.889	-0.205	-0.205	0.000	0.000	0.000	0.000
171	B	182	TYR	0	-0.033	-0.018	31.071	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	183	GLY	0	0.051	0.041	33.650	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	184	TYR	0	-0.080	-0.053	28.058	-0.009	-0.009	0.000	0.000	0.000	0.000
174	B	185	SER	0	-0.009	0.007	28.224	0.016	0.016	0.000	0.000	0.000	0.000
175	B	186	VAL	0	0.029	-0.001	23.531	0.005	0.005	0.000	0.000	0.000	0.000
176	B	187	ARG	1	0.934	0.979	19.723	-0.514	-0.514	0.000	0.000	0.000	0.000
177	B	188	PHE	0	0.028	0.020	19.808	0.031	0.031	0.000	0.000	0.000	0.000
178	B	189	LEU	0	-0.043	-0.030	14.690	0.012	0.012	0.000	0.000	0.000	0.000
179	B	190	GLN	0	0.032	0.022	13.813	-0.028	-0.028	0.000	0.000	0.000	0.000
180	B	191	ILE	0	-0.013	-0.008	7.918	0.130	0.130	0.000	0.000	0.000	0.000
181	B	192	GLY	0	0.070	0.020	6.686	0.047	0.047	0.000	0.000	0.000	0.000
182	B	193	GLU	-1	-0.971	-0.981	7.142	2.295	2.295	0.000	0.000	0.000	0.000
183	B	194	ILE	0	-0.027	-0.014	9.549	-0.232	-0.232	0.000	0.000	0.000	0.000
184	B	195	ASP	-1	-0.778	-0.857	13.177	0.799	0.799	0.000	0.000	0.000	0.000
185	B	196	ASP	-1	-0.919	-0.961	15.331	0.763	0.763	0.000	0.000	0.000	0.000
186	B	197	GLU	-1	-0.927	-0.954	18.989	0.432	0.432	0.000	0.000	0.000	0.000
187	B	198	PHE	0	-0.077	-0.047	16.482	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	199	GLY	0	0.042	0.023	16.060	-0.012	-0.012	0.000	0.000	0.000	0.000
189	B	200	SER	0	-0.040	-0.034	10.909	-0.085	-0.085	0.000	0.000	0.000	0.000
190	B	201	PRO	0	0.004	0.011	7.943	-0.191	-0.191	0.000	0.000	0.000	0.000
191	B	202	THR	0	-0.048	-0.013	9.323	-0.340	-0.340	0.000	0.000	0.000	0.000
192	B	203	GLN	0	-0.009	0.002	11.798	0.091	0.091	0.000	0.000	0.000	0.000
193	B	204	MET	0	-0.016	-0.026	12.489	-0.031	-0.031	0.000	0.000	0.000	0.000
194	B	205	GLY	0	0.008	0.011	16.123	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	206	VAL	0	-0.033	-0.017	18.162	-0.034	-0.034	0.000	0.000	0.000	0.000
196	B	207	PHE	0	0.013	0.006	20.761	-0.008	-0.008	0.000	0.000	0.000	0.000
197	B	208	THR	0	-0.040	-0.030	24.215	0.000	0.000	0.000	0.000	0.000	0.000
198	B	209	LEU	0	0.005	0.021	26.778	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:ASN)