FMO DATABASE

FMODB ID: V5GL1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2354809.938281
FMO2-HF: Nuclear repulsion	2275025.887148
FMO2-HF: Total energy	-79784.051132
FMO2-MP2: Total energy	-80021.367652

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.
-10.324	-5.163	2.055	-2.567	-4.649	0.012

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 : 0.034 / q_NPA : -0.003

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	0.018	-0.009	2.957	-2.011	0.047	0.040	-0.835	-1.263	0.000
4	B	15	GLN	0	-0.012	-0.001	2.265	-0.488	0.420	1.479	-0.881	-1.506	0.005
5	B	16	GLN	0	0.066	0.031	2.798	-5.540	-3.403	0.537	-0.847	-1.827	0.007
6	B	17	ARG	1	0.944	1.009	5.283	-2.788	-2.730	-0.001	-0.004	-0.053	0.000
7	B	18	LEU	0	0.001	-0.020	7.676	-0.352	-0.352	0.000	0.000	0.000	0.000
8	B	19	GLY	0	0.015	0.010	7.948	-0.301	-0.301	0.000	0.000	0.000	0.000
9	B	20	THR	0	0.008	-0.016	8.859	-0.337	-0.337	0.000	0.000	0.000	0.000
10	B	21	VAL	0	0.002	0.011	11.056	-0.252	-0.252	0.000	0.000	0.000	0.000
11	B	22	VAL	0	0.000	-0.002	12.347	-0.147	-0.147	0.000	0.000	0.000	0.000
12	B	23	ALA	0	0.000	0.004	12.937	-0.121	-0.121	0.000	0.000	0.000	0.000
13	B	24	VAL	0	0.008	-0.001	14.777	-0.109	-0.109	0.000	0.000	0.000	0.000
14	B	25	LEU	0	-0.004	-0.009	16.695	-0.087	-0.087	0.000	0.000	0.000	0.000
15	B	26	LYS	1	0.863	0.936	16.986	-0.389	-0.389	0.000	0.000	0.000	0.000
16	B	27	SER	0	-0.051	-0.012	18.805	-0.068	-0.068	0.000	0.000	0.000	0.000
17	B	28	VAL	0	-0.017	-0.001	20.516	-0.033	-0.033	0.000	0.000	0.000	0.000
18	B	29	ASN	0	-0.059	-0.028	22.796	-0.038	-0.038	0.000	0.000	0.000	0.000
19	B	30	ALA	0	0.000	0.008	22.083	-0.027	-0.027	0.000	0.000	0.000	0.000
20	B	31	LYS	1	0.927	0.964	22.953	-0.142	-0.142	0.000	0.000	0.000	0.000
21	B	32	LYS	1	0.879	0.951	24.822	-0.146	-0.146	0.000	0.000	0.000	0.000
22	B	33	VAL	0	0.025	0.001	19.481	0.018	0.018	0.000	0.000	0.000	0.000
23	B	34	ILE	0	0.000	0.007	22.813	-0.026	-0.026	0.000	0.000	0.000	0.000
24	B	35	ASP	-1	-0.821	-0.904	16.643	0.382	0.382	0.000	0.000	0.000	0.000
25	B	36	LEU	0	-0.035	-0.026	19.820	-0.038	-0.038	0.000	0.000	0.000	0.000
26	B	37	GLY	0	0.025	0.004	19.454	0.029	0.029	0.000	0.000	0.000	0.000
27	B	38	CYS	0	-0.029	-0.005	16.923	0.011	0.011	0.000	0.000	0.000	0.000
28	B	39	GLY	0	0.029	0.030	15.766	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	40	GLU	-1	-0.936	-0.993	14.048	-0.057	-0.057	0.000	0.000	0.000	0.000
30	B	41	GLY	0	0.055	0.019	15.510	-0.046	-0.046	0.000	0.000	0.000	0.000
31	B	42	ASN	0	-0.055	-0.055	9.803	-0.103	-0.103	0.000	0.000	0.000	0.000
32	B	43	LEU	0	0.063	0.042	11.943	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	44	LEU	0	0.066	0.028	13.250	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	45	SER	0	-0.052	-0.028	13.024	-0.046	-0.046	0.000	0.000	0.000	0.000
35	B	46	LEU	0	-0.025	-0.020	9.152	-0.068	-0.068	0.000	0.000	0.000	0.000
36	B	47	LEU	0	0.040	0.028	13.550	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	48	LEU	0	0.037	0.022	16.785	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	49	LYS	1	0.890	0.939	11.633	0.180	0.180	0.000	0.000	0.000	0.000
39	B	50	ASP	-1	-0.809	-0.854	16.966	0.197	0.197	0.000	0.000	0.000	0.000
40	B	51	LYS	1	0.891	0.920	18.666	0.008	0.008	0.000	0.000	0.000	0.000
41	B	52	SER	0	-0.053	-0.040	20.669	0.001	0.001	0.000	0.000	0.000	0.000
42	B	53	PHE	0	-0.008	0.005	17.373	0.009	0.009	0.000	0.000	0.000	0.000
43	B	54	GLU	-1	-0.914	-0.967	22.747	0.089	0.089	0.000	0.000	0.000	0.000
44	B	55	GLN	0	-0.036	-0.023	25.349	-0.016	-0.016	0.000	0.000	0.000	0.000
45	B	56	ILE	0	0.010	0.013	19.635	0.024	0.024	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.005	0.013	22.745	-0.026	-0.026	0.000	0.000	0.000	0.000
47	B	58	GLY	0	0.011	0.022	20.772	0.029	0.029	0.000	0.000	0.000	0.000
48	B	59	VAL	0	-0.005	-0.005	21.443	-0.025	-0.025	0.000	0.000	0.000	0.000
49	B	60	ASP	-1	-0.768	-0.900	19.882	0.189	0.189	0.000	0.000	0.000	0.000
50	B	61	VAL	0	0.045	0.023	22.649	-0.017	-0.017	0.000	0.000	0.000	0.000
51	B	62	SER	0	-0.023	0.003	22.991	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	63	TYR	0	0.109	0.026	24.072	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	64	SER	0	0.002	0.005	24.674	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	65	VAL	0	-0.028	0.003	18.845	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	66	LEU	0	0.015	-0.004	20.531	-0.013	-0.013	0.000	0.000	0.000	0.000
56	B	67	GLU	-1	-0.905	-0.945	22.599	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	68	ARG	1	0.988	0.994	18.531	-0.026	-0.026	0.000	0.000	0.000	0.000
58	B	69	ALA	0	0.010	0.019	18.136	-0.025	-0.025	0.000	0.000	0.000	0.000
59	B	70	LYS	1	0.883	0.952	19.191	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	71	ASP	-1	-0.887	-0.943	20.674	-0.099	-0.099	0.000	0.000	0.000	0.000
61	B	72	ARG	1	0.839	0.936	12.801	0.107	0.107	0.000	0.000	0.000	0.000
62	B	73	LEU	0	-0.098	-0.056	16.680	-0.029	-0.029	0.000	0.000	0.000	0.000
63	B	74	LYS	1	0.923	0.966	18.848	0.226	0.226	0.000	0.000	0.000	0.000
64	B	75	ILE	0	0.032	-0.001	22.220	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	76	ASP	-1	-0.891	-0.941	24.254	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	77	ARG	1	0.881	0.940	25.232	0.113	0.113	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.054	0.004	21.973	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	79	PRO	0	0.026	0.004	25.449	0.009	0.009	0.000	0.000	0.000	0.000
69	B	80	GLU	-1	-0.880	-0.931	27.996	0.001	0.001	0.000	0.000	0.000	0.000
70	B	81	MET	0	-0.005	-0.026	27.077	0.007	0.007	0.000	0.000	0.000	0.000
71	B	82	GLN	0	0.002	-0.016	20.952	0.026	0.026	0.000	0.000	0.000	0.000
72	B	83	ARG	1	0.992	0.989	25.201	0.027	0.027	0.000	0.000	0.000	0.000
73	B	84	LYS	1	0.914	0.986	27.060	-0.024	-0.024	0.000	0.000	0.000	0.000
74	B	85	ARG	1	0.766	0.891	21.036	-0.065	-0.065	0.000	0.000	0.000	0.000
75	B	86	ILE	0	-0.024	-0.001	20.579	0.017	0.017	0.000	0.000	0.000	0.000
76	B	87	SER	0	-0.012	0.012	24.240	-0.017	-0.017	0.000	0.000	0.000	0.000
77	B	88	LEU	0	-0.016	-0.013	20.923	0.013	0.013	0.000	0.000	0.000	0.000
78	B	89	PHE	0	-0.011	-0.003	24.831	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	90	GLN	0	-0.022	-0.018	25.489	0.006	0.006	0.000	0.000	0.000	0.000
80	B	91	SER	0	-0.019	-0.034	26.918	0.000	0.000	0.000	0.000	0.000	0.000
81	B	92	SER	0	0.012	0.003	26.813	0.010	0.010	0.000	0.000	0.000	0.000
82	B	93	LEU	0	0.021	0.013	22.892	0.007	0.007	0.000	0.000	0.000	0.000
83	B	94	VAL	0	0.043	0.024	27.542	0.011	0.011	0.000	0.000	0.000	0.000
84	B	95	TYR	0	-0.029	-0.011	30.562	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	96	ARG	1	0.967	0.984	31.748	-0.126	-0.126	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.736	-0.845	30.580	0.108	0.108	0.000	0.000	0.000	0.000
87	B	98	LYS	1	1.000	0.986	32.040	-0.095	-0.095	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.800	0.895	30.522	-0.103	-0.103	0.000	0.000	0.000	0.000
89	B	100	PHE	0	-0.001	-0.018	27.629	0.003	0.003	0.000	0.000	0.000	0.000
90	B	101	SER	0	-0.008	0.005	29.316	0.011	0.011	0.000	0.000	0.000	0.000
91	B	102	GLY	0	0.001	0.001	31.325	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	103	TYR	0	-0.072	-0.050	25.810	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	104	ASP	-1	-0.819	-0.902	25.624	0.199	0.199	0.000	0.000	0.000	0.000
94	B	105	ALA	0	-0.035	-0.038	22.291	0.018	0.018	0.000	0.000	0.000	0.000
95	B	106	ALA	0	0.010	0.014	22.499	-0.023	-0.023	0.000	0.000	0.000	0.000
96	B	107	THR	0	-0.089	-0.074	16.935	0.026	0.026	0.000	0.000	0.000	0.000
97	B	108	VAL	0	0.028	0.004	18.353	-0.045	-0.045	0.000	0.000	0.000	0.000
98	B	109	ILE	0	-0.033	-0.024	11.853	0.067	0.067	0.000	0.000	0.000	0.000
99	B	110	GLU	-1	-0.902	-0.964	11.210	0.963	0.963	0.000	0.000	0.000	0.000
100	B	111	VAL	0	0.015	0.011	14.621	-0.073	-0.073	0.000	0.000	0.000	0.000
101	B	112	ILE	0	0.008	-0.014	18.200	-0.038	-0.038	0.000	0.000	0.000	0.000
102	B	113	GLU	-1	-0.831	-0.903	15.338	0.547	0.547	0.000	0.000	0.000	0.000
103	B	114	HIS	0	-0.061	-0.026	15.436	-0.058	-0.058	0.000	0.000	0.000	0.000
104	B	115	LEU	0	-0.109	-0.044	20.791	-0.042	-0.042	0.000	0.000	0.000	0.000
105	B	116	ASP	-1	-0.852	-0.918	24.181	0.191	0.191	0.000	0.000	0.000	0.000
106	B	117	GLU	-1	-0.860	-0.961	27.362	0.206	0.206	0.000	0.000	0.000	0.000
107	B	118	ASN	0	-0.036	-0.013	29.681	0.000	0.000	0.000	0.000	0.000	0.000
108	B	119	ARG	1	0.918	0.947	26.990	-0.168	-0.168	0.000	0.000	0.000	0.000
109	B	120	LEU	0	0.037	0.045	24.397	0.002	0.002	0.000	0.000	0.000	0.000
110	B	121	GLN	0	0.022	0.013	27.327	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	122	ALA	0	-0.037	-0.022	30.675	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	123	PHE	0	0.014	0.001	22.775	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	124	GLU	-1	-0.813	-0.900	27.400	0.267	0.267	0.000	0.000	0.000	0.000
114	B	125	LYS	1	0.966	0.993	28.747	-0.163	-0.163	0.000	0.000	0.000	0.000
115	B	126	VAL	0	-0.029	-0.004	28.925	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	127	LEU	0	0.001	0.005	23.926	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	128	PHE	0	0.041	0.003	24.658	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	129	GLU	-1	-0.960	-0.978	29.842	0.156	0.156	0.000	0.000	0.000	0.000
119	B	130	PHE	0	-0.107	-0.058	31.955	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	131	THR	0	-0.094	-0.048	27.952	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	132	ARG	1	0.806	0.916	30.280	-0.209	-0.209	0.000	0.000	0.000	0.000
122	B	133	PRO	0	0.031	0.024	26.078	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	134	GLN	0	0.042	0.027	27.416	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	135	THR	0	0.017	-0.008	21.924	0.018	0.018	0.000	0.000	0.000	0.000
125	B	136	VAL	0	-0.007	0.004	22.414	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	137	ILE	0	-0.027	-0.003	16.202	0.030	0.030	0.000	0.000	0.000	0.000
127	B	138	VAL	0	0.005	0.004	18.319	-0.020	-0.020	0.000	0.000	0.000	0.000
128	B	139	SER	0	-0.008	-0.006	13.308	0.043	0.043	0.000	0.000	0.000	0.000
129	B	140	THR	0	-0.009	0.003	14.967	-0.090	-0.090	0.000	0.000	0.000	0.000
130	B	141	PRO	0	0.046	0.026	12.310	0.109	0.109	0.000	0.000	0.000	0.000
131	B	142	ASN	0	-0.026	-0.013	13.956	-0.210	-0.210	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.962	0.973	15.450	-0.352	-0.352	0.000	0.000	0.000	0.000
133	B	144	GLU	-1	-0.824	-0.893	17.933	0.466	0.466	0.000	0.000	0.000	0.000
134	B	145	TYR	0	0.038	0.031	9.765	0.033	0.033	0.000	0.000	0.000	0.000
135	B	146	ASN	0	0.020	-0.030	12.217	0.081	0.081	0.000	0.000	0.000	0.000
136	B	147	PHE	0	-0.047	-0.014	14.536	-0.072	-0.072	0.000	0.000	0.000	0.000
137	B	148	HIS	1	0.864	0.940	16.855	-0.473	-0.473	0.000	0.000	0.000	0.000
138	B	149	TYR	0	-0.039	-0.033	11.984	-0.055	-0.055	0.000	0.000	0.000	0.000
139	B	150	GLN	0	-0.040	-0.014	8.977	0.045	0.045	0.000	0.000	0.000	0.000
140	B	151	ASN	0	-0.005	0.040	13.659	-0.077	-0.077	0.000	0.000	0.000	0.000
141	B	152	LEU	0	0.036	0.008	17.411	-0.038	-0.038	0.000	0.000	0.000	0.000
142	B	153	PHE	0	-0.136	-0.083	18.849	-0.045	-0.045	0.000	0.000	0.000	0.000
143	B	154	GLU	-1	-0.855	-0.916	15.854	0.183	0.183	0.000	0.000	0.000	0.000
144	B	155	GLY	0	-0.058	-0.014	19.877	-0.017	-0.017	0.000	0.000	0.000	0.000
145	B	156	ASN	0	0.002	0.002	20.732	0.011	0.011	0.000	0.000	0.000	0.000
146	B	157	LEU	0	0.082	0.056	20.987	-0.010	-0.010	0.000	0.000	0.000	0.000
147	B	158	ARG	1	0.848	0.927	22.892	-0.116	-0.116	0.000	0.000	0.000	0.000
148	B	159	HIS	0	0.048	-0.017	19.007	0.034	0.034	0.000	0.000	0.000	0.000
149	B	160	ARG	1	0.836	0.917	20.628	-0.227	-0.227	0.000	0.000	0.000	0.000
150	B	161	ASP	-1	-0.825	-0.915	19.352	0.296	0.296	0.000	0.000	0.000	0.000
151	B	162	HIS	0	-0.023	-0.045	12.850	-0.061	-0.061	0.000	0.000	0.000	0.000
152	B	163	ARG	1	0.890	0.933	17.745	-0.219	-0.219	0.000	0.000	0.000	0.000
153	B	164	PHE	0	-0.029	-0.021	16.403	-0.020	-0.020	0.000	0.000	0.000	0.000
154	B	165	GLU	-1	-0.796	-0.850	14.552	0.721	0.721	0.000	0.000	0.000	0.000
155	B	166	TRP	0	0.052	0.018	18.841	-0.031	-0.031	0.000	0.000	0.000	0.000
156	B	167	THR	0	-0.035	-0.020	19.375	0.061	0.061	0.000	0.000	0.000	0.000
157	B	168	ARG	1	0.860	0.900	18.151	-0.574	-0.574	0.000	0.000	0.000	0.000
158	B	169	LYS	1	0.994	1.006	21.051	-0.339	-0.339	0.000	0.000	0.000	0.000
159	B	170	GLU	-1	-0.867	-0.919	23.506	0.351	0.351	0.000	0.000	0.000	0.000
160	B	171	PHE	0	-0.001	0.012	19.357	-0.018	-0.018	0.000	0.000	0.000	0.000
161	B	172	GLU	-1	-0.918	-0.970	21.719	0.490	0.490	0.000	0.000	0.000	0.000
162	B	173	THR	0	-0.064	-0.046	24.145	-0.035	-0.035	0.000	0.000	0.000	0.000
163	B	174	TRP	0	-0.064	-0.049	22.617	-0.017	-0.017	0.000	0.000	0.000	0.000
164	B	175	ALA	0	0.019	-0.004	23.412	-0.020	-0.020	0.000	0.000	0.000	0.000
165	B	176	VAL	0	0.035	0.026	25.534	-0.015	-0.015	0.000	0.000	0.000	0.000
166	B	177	LYS	1	0.891	0.954	28.557	-0.277	-0.277	0.000	0.000	0.000	0.000
167	B	178	VAL	0	-0.020	-0.013	26.837	-0.024	-0.024	0.000	0.000	0.000	0.000
168	B	179	ALA	0	-0.005	-0.004	27.849	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	180	GLU	-1	-0.940	-0.975	29.666	0.219	0.219	0.000	0.000	0.000	0.000
170	B	181	LYS	1	0.857	0.940	32.927	-0.226	-0.226	0.000	0.000	0.000	0.000
171	B	182	TYR	0	-0.033	-0.024	30.753	-0.018	-0.018	0.000	0.000	0.000	0.000
172	B	183	GLY	0	0.033	0.032	33.348	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	184	TYR	0	-0.078	-0.047	27.608	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	185	SER	0	-0.024	0.001	27.876	0.004	0.004	0.000	0.000	0.000	0.000
175	B	186	VAL	0	0.040	0.005	22.889	0.014	0.014	0.000	0.000	0.000	0.000
176	B	187	ARG	1	0.936	0.984	19.379	-0.500	-0.500	0.000	0.000	0.000	0.000
177	B	188	PHE	0	0.035	0.007	19.454	0.032	0.032	0.000	0.000	0.000	0.000
178	B	189	LEU	0	-0.051	-0.032	14.299	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	190	GLN	0	0.022	0.010	13.616	0.015	0.015	0.000	0.000	0.000	0.000
180	B	191	ILE	0	-0.015	-0.005	7.649	0.128	0.128	0.000	0.000	0.000	0.000
181	B	192	GLY	0	0.059	0.007	6.550	0.090	0.090	0.000	0.000	0.000	0.000
182	B	193	GLU	-1	-0.961	-0.994	7.483	0.644	0.644	0.000	0.000	0.000	0.000
183	B	194	ILE	0	-0.041	-0.019	9.307	-0.090	-0.090	0.000	0.000	0.000	0.000
184	B	195	ASP	-1	-0.789	-0.856	12.915	0.473	0.473	0.000	0.000	0.000	0.000
185	B	196	ASP	-1	-0.916	-0.972	15.621	0.478	0.478	0.000	0.000	0.000	0.000
186	B	197	GLU	-1	-0.970	-0.964	19.024	0.308	0.308	0.000	0.000	0.000	0.000
187	B	198	PHE	0	-0.058	-0.054	16.571	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	199	GLY	0	0.020	0.014	16.116	0.028	0.028	0.000	0.000	0.000	0.000
189	B	200	SER	0	0.000	0.015	11.125	-0.059	-0.059	0.000	0.000	0.000	0.000
190	B	201	PRO	0	0.003	0.016	8.007	-0.158	-0.158	0.000	0.000	0.000	0.000
191	B	202	THR	0	-0.042	-0.032	9.917	-0.070	-0.070	0.000	0.000	0.000	0.000
192	B	203	GLN	0	-0.006	0.004	11.897	0.003	0.003	0.000	0.000	0.000	0.000
193	B	204	MET	0	-0.005	-0.018	11.821	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	205	GLY	0	0.019	0.019	15.965	-0.032	-0.032	0.000	0.000	0.000	0.000
195	B	206	VAL	0	-0.052	-0.028	18.033	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	207	PHE	0	0.001	-0.006	20.582	-0.026	-0.026	0.000	0.000	0.000	0.000
197	B	208	THR	0	-0.020	-0.014	23.975	0.007	0.007	0.000	0.000	0.000	0.000
198	B	209	LEU	0	0.003	0.019	26.539	-0.007	-0.007	0.000	0.000	0.000	0.000

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