FMO DATABASE

FMODB ID: K3V13

Calculation Name: 4PBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PBO

Chain ID: A

ChEMBL ID:

UniProt ID: G9D324

Base Structure: X-ray

Registration Date: 2023-03-14

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2561303.424279
FMO2-HF: Nuclear repulsion	2479243.253192
FMO2-HF: Total energy	-82060.171086
FMO2-MP2: Total energy	-82301.872963

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:PHE)

Summations of interaction energy for fragment #1(A:1:PHE)

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.
-4.373	-0.19	0.016	-1.823	-2.376	0

Interaction energy analysis for fragmet #1(A:1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.021

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].
3	A	3	ASN	0	0.040	0.040	3.670	-3.634	0.165	-0.014	-1.736	-2.049
4	A	4	LEU	0	0.054	0.031	4.771	-0.746	-0.680	-0.001	-0.007	-0.058
5	A	5	SER	0	-0.042	-0.023	7.058	-0.275	-0.275	0.000	0.000	0.000
6	A	6	GLY	0	0.009	0.010	6.894	0.075	0.075	0.000	0.000	0.000
7	A	7	LYS	1	0.761	0.879	3.161	-2.217	-1.899	0.031	-0.080	-0.269
8	A	8	VAL	0	0.010	0.012	9.057	0.080	0.080	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.004	11.291	-0.101	-0.101	0.000	0.000	0.000
10	A	10	GLN	0	-0.023	-0.022	13.474	0.008	0.008	0.000	0.000	0.000
11	A	11	PHE	0	0.042	0.019	16.025	-0.046	-0.046	0.000	0.000	0.000
12	A	12	LYS	1	0.915	0.929	17.367	0.211	0.211	0.000	0.000	0.000
13	A	13	THR	0	0.013	0.005	21.057	0.009	0.009	0.000	0.000	0.000
14	A	14	ALA	0	0.027	0.023	23.463	-0.005	-0.005	0.000	0.000	0.000
15	A	15	THR	0	-0.056	-0.041	21.988	-0.002	-0.002	0.000	0.000	0.000
16	A	16	ASP	-1	-0.749	-0.867	25.190	-0.099	-0.099	0.000	0.000	0.000
17	A	17	ASN	0	-0.016	-0.015	21.573	-0.016	-0.016	0.000	0.000	0.000
18	A	18	SER	0	-0.047	-0.015	18.705	-0.020	-0.020	0.000	0.000	0.000
19	A	19	TYR	0	0.016	0.009	17.969	0.031	0.031	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.003	13.200	-0.047	-0.047	0.000	0.000	0.000
21	A	21	LYS	1	0.920	0.978	15.130	0.052	0.052	0.000	0.000	0.000
22	A	22	LEU	0	-0.014	-0.012	13.841	0.000	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.056	-0.066	13.532	-0.017	-0.017	0.000	0.000	0.000
24	A	24	PRO	0	-0.049	-0.014	15.900	0.064	0.064	0.000	0.000	0.000
25	A	25	GLU	-1	-0.814	-0.920	14.400	0.679	0.679	0.000	0.000	0.000
26	A	26	LYS	1	0.738	0.866	18.246	-0.252	-0.252	0.000	0.000	0.000
27	A	27	PRO	0	0.022	-0.003	22.013	-0.010	-0.010	0.000	0.000	0.000
28	A	28	LEU	0	0.013	0.014	22.241	0.005	0.005	0.000	0.000	0.000
29	A	29	SER	0	-0.025	-0.008	26.085	-0.019	-0.019	0.000	0.000	0.000
30	A	30	LEU	0	-0.032	-0.022	26.206	0.009	0.009	0.000	0.000	0.000
31	A	31	SER	0	0.024	0.020	30.439	-0.008	-0.008	0.000	0.000	0.000
32	A	32	ALA	0	0.008	-0.015	31.449	-0.007	-0.007	0.000	0.000	0.000
33	A	33	PHE	0	0.015	0.014	26.853	0.009	0.009	0.000	0.000	0.000
34	A	34	THR	0	-0.020	-0.020	25.566	-0.016	-0.016	0.000	0.000	0.000
35	A	35	LEU	0	0.007	0.015	21.483	0.021	0.021	0.000	0.000	0.000
36	A	36	CYS	0	-0.080	-0.042	21.678	-0.004	-0.004	0.000	0.000	0.000
37	A	37	MET	0	0.033	0.020	19.405	0.024	0.024	0.000	0.000	0.000
38	A	38	ARG	1	0.821	0.889	15.758	-0.112	-0.112	0.000	0.000	0.000
39	A	39	VAL	0	-0.003	-0.007	19.068	-0.009	-0.009	0.000	0.000	0.000
40	A	40	ALA	0	0.035	0.026	21.145	0.005	0.005	0.000	0.000	0.000
41	A	41	THR	0	-0.015	-0.043	22.330	-0.012	-0.012	0.000	0.000	0.000
42	A	42	GLU	-1	-0.869	-0.913	24.937	-0.035	-0.035	0.000	0.000	0.000
43	A	43	LEU	0	-0.032	-0.003	26.781	-0.002	-0.002	0.000	0.000	0.000
44	A	44	PRO	0	0.029	0.018	29.353	0.006	0.006	0.000	0.000	0.000
45	A	45	LEU	0	-0.037	-0.032	32.332	0.002	0.002	0.000	0.000	0.000
46	A	46	ASP	-1	-0.906	-0.948	34.268	-0.010	-0.010	0.000	0.000	0.000
47	A	47	ARG	1	0.820	0.908	28.075	0.038	0.038	0.000	0.000	0.000
48	A	48	GLU	-1	-0.809	-0.867	32.120	-0.006	-0.006	0.000	0.000	0.000
49	A	49	VAL	0	0.004	0.000	26.260	-0.007	-0.007	0.000	0.000	0.000
50	A	50	ILE	0	0.015	0.034	24.753	0.010	0.010	0.000	0.000	0.000
51	A	51	LEU	0	-0.077	-0.047	23.856	-0.004	-0.004	0.000	0.000	0.000
52	A	52	PHE	0	-0.005	-0.025	20.680	0.008	0.008	0.000	0.000	0.000
53	A	53	ALA	0	0.078	0.049	23.092	-0.003	-0.003	0.000	0.000	0.000
54	A	54	TYR	0	-0.066	-0.047	23.483	0.010	0.010	0.000	0.000	0.000
55	A	55	TYR	0	-0.002	-0.030	25.261	-0.001	-0.001	0.000	0.000	0.000
56	A	56	THR	0	-0.028	-0.037	26.504	0.002	0.002	0.000	0.000	0.000
57	A	57	PRO	0	-0.006	-0.015	29.007	-0.004	-0.004	0.000	0.000	0.000
58	A	58	ASP	-1	-0.897	-0.940	31.203	0.010	0.010	0.000	0.000	0.000
59	A	59	VAL	0	-0.068	-0.027	32.023	0.002	0.002	0.000	0.000	0.000
60	A	60	ASP	-1	-0.750	-0.879	30.578	0.018	0.018	0.000	0.000	0.000
61	A	61	GLU	-1	-0.825	-0.851	29.027	0.061	0.061	0.000	0.000	0.000
62	A	62	LEU	0	-0.034	-0.033	26.578	0.006	0.006	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.023	27.237	0.008	0.008	0.000	0.000	0.000
64	A	64	VAL	0	-0.040	-0.022	26.313	0.004	0.004	0.000	0.000	0.000
65	A	65	TRP	0	0.069	0.040	27.389	-0.005	-0.005	0.000	0.000	0.000
66	A	66	ARG	1	0.806	0.903	29.409	0.005	0.005	0.000	0.000	0.000
67	A	67	GLU	-1	-0.748	-0.845	31.036	0.009	0.009	0.000	0.000	0.000
68	A	68	ARG	1	0.897	0.929	34.422	0.006	0.006	0.000	0.000	0.000
69	A	69	ASP	-1	-0.845	-0.884	36.594	0.014	0.014	0.000	0.000	0.000
70	A	70	GLY	0	0.037	0.004	35.165	0.002	0.002	0.000	0.000	0.000
71	A	71	ARG	1	0.747	0.866	35.014	-0.016	-0.016	0.000	0.000	0.000
72	A	72	VAL	0	0.019	0.015	30.026	-0.003	-0.003	0.000	0.000	0.000
73	A	73	SER	0	-0.049	-0.051	31.955	0.003	0.003	0.000	0.000	0.000
74	A	74	LEU	0	-0.017	-0.008	29.908	0.004	0.004	0.000	0.000	0.000
75	A	75	TYR	0	-0.022	-0.023	31.624	-0.003	-0.003	0.000	0.000	0.000
76	A	76	ILE	0	-0.001	-0.009	31.764	0.006	0.006	0.000	0.000	0.000
77	A	77	GLN	0	-0.040	-0.034	33.133	-0.007	-0.007	0.000	0.000	0.000
78	A	78	SER	0	0.008	-0.007	34.613	-0.005	-0.005	0.000	0.000	0.000
79	A	79	SER	0	0.144	0.096	34.667	0.001	0.001	0.000	0.000	0.000
80	A	80	LYS	1	0.801	0.884	36.062	-0.010	-0.010	0.000	0.000	0.000
81	A	81	ASP	-1	-0.909	-0.933	39.087	0.033	0.033	0.000	0.000	0.000
82	A	82	ALA	0	0.041	0.045	35.717	0.004	0.004	0.000	0.000	0.000
83	A	83	ALA	0	-0.011	0.012	35.788	-0.001	-0.001	0.000	0.000	0.000
84	A	84	PHE	0	0.014	-0.005	35.593	0.002	0.002	0.000	0.000	0.000
85	A	85	PHE	0	0.002	-0.002	34.579	0.001	0.001	0.000	0.000	0.000
86	A	86	ARG	1	0.871	0.926	35.880	-0.022	-0.022	0.000	0.000	0.000
87	A	87	LEU	0	-0.040	-0.017	31.610	0.001	0.001	0.000	0.000	0.000
88	A	88	PRO	0	-0.016	-0.020	33.109	-0.004	-0.004	0.000	0.000	0.000
89	A	89	PRO	0	0.007	0.001	32.537	0.002	0.002	0.000	0.000	0.000
90	A	90	LEU	0	0.038	0.030	26.756	0.003	0.003	0.000	0.000	0.000
91	A	91	SER	0	-0.022	-0.018	27.560	-0.005	-0.005	0.000	0.000	0.000
92	A	92	THR	0	0.037	-0.015	25.626	0.004	0.004	0.000	0.000	0.000
93	A	93	LEU	0	-0.049	-0.011	24.291	0.000	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.008	-0.007	18.587	0.020	0.020	0.000	0.000	0.000
95	A	95	THR	0	-0.019	0.004	23.021	0.002	0.002	0.000	0.000	0.000
96	A	96	HIS	0	-0.023	-0.008	21.137	0.001	0.001	0.000	0.000	0.000
97	A	97	LEU	0	0.017	0.005	23.560	-0.007	-0.007	0.000	0.000	0.000
98	A	99	VAL	0	0.020	0.018	26.353	-0.013	-0.013	0.000	0.000	0.000
99	A	100	ALA	0	-0.013	-0.006	27.936	0.013	0.013	0.000	0.000	0.000
100	A	101	TRP	0	-0.015	-0.011	30.450	-0.007	-0.007	0.000	0.000	0.000
101	A	102	GLU	-1	-0.813	-0.889	32.568	0.092	0.092	0.000	0.000	0.000
102	A	103	SER	0	-0.003	-0.011	35.266	-0.008	-0.008	0.000	0.000	0.000
103	A	104	ALA	0	-0.015	-0.003	37.332	-0.006	-0.006	0.000	0.000	0.000
104	A	105	THR	0	-0.045	-0.061	39.371	-0.006	-0.006	0.000	0.000	0.000
105	A	106	GLY	0	0.044	0.014	38.510	-0.005	-0.005	0.000	0.000	0.000
106	A	107	LEU	0	-0.076	-0.006	38.361	-0.003	-0.003	0.000	0.000	0.000
107	A	108	THR	0	0.016	0.005	33.794	0.006	0.006	0.000	0.000	0.000
108	A	109	ALA	0	-0.033	-0.017	33.708	-0.005	-0.005	0.000	0.000	0.000
109	A	110	PHE	0	0.090	0.035	28.815	0.007	0.007	0.000	0.000	0.000
110	A	111	TRP	0	-0.077	-0.056	28.756	-0.001	-0.001	0.000	0.000	0.000
111	A	112	MET	0	0.057	0.040	28.372	0.002	0.002	0.000	0.000	0.000
112	A	113	ASP	-1	-0.792	-0.875	26.514	0.082	0.082	0.000	0.000	0.000
113	A	114	GLY	0	0.011	0.013	27.926	-0.001	-0.001	0.000	0.000	0.000
114	A	115	ARG	1	0.786	0.884	29.295	-0.074	-0.074	0.000	0.000	0.000
115	A	116	ARG	1	0.912	0.968	32.442	-0.075	-0.075	0.000	0.000	0.000
116	A	117	SER	0	0.020	0.024	34.138	-0.004	-0.004	0.000	0.000	0.000
117	A	118	LEU	0	-0.025	-0.028	36.238	0.004	0.004	0.000	0.000	0.000
118	A	119	HIS	0	0.026	0.005	36.276	0.000	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.034	-0.018	38.635	-0.004	-0.004	0.000	0.000	0.000
120	A	121	VAL	0	-0.014	-0.011	39.412	0.004	0.004	0.000	0.000	0.000
121	A	122	TYR	0	-0.030	-0.051	34.902	-0.002	-0.002	0.000	0.000	0.000
122	A	123	ARG	1	0.851	0.933	36.990	-0.035	-0.035	0.000	0.000	0.000
123	A	124	LYS	1	0.957	0.969	38.803	-0.048	-0.048	0.000	0.000	0.000
124	A	125	GLY	0	-0.040	-0.019	40.287	-0.004	-0.004	0.000	0.000	0.000
125	A	126	TYR	0	-0.011	0.019	36.903	-0.001	-0.001	0.000	0.000	0.000
126	A	127	SER	0	-0.031	-0.015	34.813	0.007	0.007	0.000	0.000	0.000
127	A	128	ILE	0	-0.023	0.004	28.507	-0.006	-0.006	0.000	0.000	0.000
128	A	129	ARG	1	0.880	0.915	31.418	-0.040	-0.040	0.000	0.000	0.000
129	A	130	SER	0	0.017	0.022	27.396	0.002	0.002	0.000	0.000	0.000
130	A	131	GLY	0	-0.013	-0.019	25.884	-0.009	-0.009	0.000	0.000	0.000
131	A	132	GLY	0	0.051	0.037	25.756	-0.011	-0.011	0.000	0.000	0.000
132	A	133	THR	0	-0.077	-0.050	20.188	0.009	0.009	0.000	0.000	0.000
133	A	134	VAL	0	-0.019	-0.001	19.556	-0.005	-0.005	0.000	0.000	0.000
134	A	135	VAL	0	-0.005	-0.006	19.292	-0.007	-0.007	0.000	0.000	0.000
135	A	136	LEU	0	-0.015	-0.001	16.125	0.017	0.017	0.000	0.000	0.000
136	A	137	GLY	0	0.046	-0.001	19.409	-0.029	-0.029	0.000	0.000	0.000
137	A	138	GLN	0	-0.028	-0.029	21.388	0.004	0.004	0.000	0.000	0.000
138	A	139	ASP	-1	-0.794	-0.901	24.315	0.006	0.006	0.000	0.000	0.000
139	A	140	PRO	0	-0.042	-0.022	24.124	-0.008	-0.008	0.000	0.000	0.000
140	A	141	ASP	-1	-0.844	-0.893	26.586	-0.006	-0.006	0.000	0.000	0.000
141	A	142	SER	0	-0.062	-0.031	28.743	-0.005	-0.005	0.000	0.000	0.000
142	A	143	TYR	0	-0.076	-0.027	25.615	-0.006	-0.006	0.000	0.000	0.000
143	A	144	VAL	0	-0.016	-0.012	29.203	0.005	0.005	0.000	0.000	0.000
144	A	145	GLY	0	-0.035	-0.013	29.180	-0.001	-0.001	0.000	0.000	0.000
145	A	146	SER	0	-0.090	-0.054	26.937	-0.009	-0.009	0.000	0.000	0.000
146	A	147	PHE	0	0.000	0.001	22.495	0.006	0.006	0.000	0.000	0.000
147	A	148	ASP	-1	-0.815	-0.907	27.744	-0.043	-0.043	0.000	0.000	0.000
148	A	149	VAL	0	0.014	0.001	27.846	0.000	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.925	-0.950	29.114	-0.045	-0.045	0.000	0.000	0.000
150	A	151	GLN	0	-0.063	-0.040	29.796	0.004	0.004	0.000	0.000	0.000
151	A	152	SER	0	-0.045	-0.029	24.859	0.003	0.003	0.000	0.000	0.000
152	A	153	PHE	0	-0.040	-0.017	19.883	0.008	0.008	0.000	0.000	0.000
153	A	154	VAL	0	-0.011	0.001	22.610	-0.017	-0.017	0.000	0.000	0.000
154	A	155	GLY	0	-0.002	0.012	21.332	0.017	0.017	0.000	0.000	0.000
155	A	156	GLU	-1	-0.903	-0.949	17.199	-0.090	-0.090	0.000	0.000	0.000
156	A	157	ILE	0	-0.010	-0.006	16.551	0.026	0.026	0.000	0.000	0.000
157	A	158	ALA	0	0.020	0.005	13.992	-0.018	-0.018	0.000	0.000	0.000
158	A	159	ASN	0	-0.014	-0.017	13.893	0.026	0.026	0.000	0.000	0.000
159	A	160	LEU	0	0.001	0.017	15.339	-0.014	-0.014	0.000	0.000	0.000
160	A	161	GLN	0	-0.063	-0.040	15.505	0.053	0.053	0.000	0.000	0.000
161	A	162	MET	0	-0.009	-0.005	18.815	-0.046	-0.046	0.000	0.000	0.000
162	A	163	TRP	0	0.012	0.000	21.363	0.026	0.026	0.000	0.000	0.000
163	A	164	ASP	-1	-0.755	-0.851	24.104	0.182	0.182	0.000	0.000	0.000
164	A	165	TYR	0	-0.012	-0.003	25.593	-0.008	-0.008	0.000	0.000	0.000
165	A	166	VAL	0	0.011	0.020	28.428	0.006	0.006	0.000	0.000	0.000
166	A	167	LEU	0	-0.030	-0.001	25.012	0.000	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.015	-0.010	29.563	-0.013	-0.013	0.000	0.000	0.000
168	A	169	SER	0	0.040	-0.013	30.464	0.004	0.004	0.000	0.000	0.000
169	A	170	ALA	0	-0.007	0.004	30.794	0.002	0.002	0.000	0.000	0.000
170	A	171	GLN	0	0.073	0.052	27.409	-0.004	-0.004	0.000	0.000	0.000
171	A	172	ILE	0	0.051	0.023	26.370	0.014	0.014	0.000	0.000	0.000
172	A	173	LYS	1	0.907	0.950	26.053	-0.093	-0.093	0.000	0.000	0.000
173	A	174	ALA	0	0.009	0.022	25.826	0.002	0.002	0.000	0.000	0.000
174	A	175	VAL	0	-0.002	0.000	20.723	0.016	0.016	0.000	0.000	0.000
175	A	176	TYR	0	-0.079	-0.051	21.850	0.008	0.008	0.000	0.000	0.000
176	A	177	TYR	0	-0.038	-0.032	23.316	-0.008	-0.008	0.000	0.000	0.000
177	A	178	ASN	0	-0.022	-0.007	17.965	0.028	0.028	0.000	0.000	0.000
178	A	179	GLN	0	0.005	-0.005	21.425	-0.004	-0.004	0.000	0.000	0.000
179	A	180	ASP	-1	-0.876	-0.935	21.401	0.274	0.274	0.000	0.000	0.000
180	A	181	ASN	0	-0.048	-0.024	22.283	0.017	0.017	0.000	0.000	0.000
181	A	182	ARG	1	0.855	0.945	16.634	-0.387	-0.387	0.000	0.000	0.000
182	A	183	VAL	0	-0.012	-0.006	22.033	0.017	0.017	0.000	0.000	0.000
183	A	184	LYS	1	0.814	0.870	14.327	-0.666	-0.666	0.000	0.000	0.000
184	A	185	GLY	0	0.017	0.010	18.822	-0.026	-0.026	0.000	0.000	0.000
185	A	186	ASN	0	-0.050	-0.056	18.702	0.037	0.037	0.000	0.000	0.000
186	A	187	VAL	0	-0.015	0.002	20.742	-0.004	-0.004	0.000	0.000	0.000
187	A	188	PHE	0	0.069	0.020	16.214	0.004	0.004	0.000	0.000	0.000
188	A	189	ASP	-1	-0.698	-0.814	14.662	0.636	0.636	0.000	0.000	0.000
189	A	190	TRP	0	0.035	0.019	11.112	0.111	0.111	0.000	0.000	0.000
190	A	191	ASP	-1	-0.839	-0.904	9.848	0.981	0.981	0.000	0.000	0.000
191	A	192	THR	0	-0.083	-0.065	8.851	0.582	0.582	0.000	0.000	0.000
192	A	193	ILE	0	-0.028	0.019	10.337	0.050	0.050	0.000	0.000	0.000
193	A	194	GLU	-1	-0.928	-0.955	9.860	0.775	0.775	0.000	0.000	0.000
194	A	195	TYR	0	-0.052	-0.046	5.940	-0.108	-0.108	0.000	0.000	0.000
195	A	196	ASP	-1	-0.826	-0.888	10.119	-0.334	-0.334	0.000	0.000	0.000
196	A	197	VAL	0	-0.050	-0.019	10.868	0.074	0.074	0.000	0.000	0.000
197	A	198	THR	0	-0.007	0.007	12.822	-0.029	-0.029	0.000	0.000	0.000
198	A	199	GLY	0	0.039	0.012	15.912	0.028	0.028	0.000	0.000	0.000
199	A	200	ASN	0	-0.048	-0.032	15.617	-0.081	-0.081	0.000	0.000	0.000
200	A	201	VAL	0	-0.007	0.008	14.367	0.042	0.042	0.000	0.000	0.000
201	A	202	LEU	0	-0.019	-0.003	12.390	-0.085	-0.085	0.000	0.000	0.000
202	A	203	VAL	0	0.032	0.018	7.091	0.113	0.113	0.000	0.000	0.000
203	A	204	VAL	0	-0.035	-0.016	8.881	-0.188	-0.188	0.000	0.000	0.000
204	A	205	PRO	0	0.003	-0.013	8.174	0.109	0.109	0.000	0.000	0.000
205	A	206	ASP	-1	-0.787	-0.856	9.821	0.095	0.095	0.000	0.000	0.000
206	A	207	ASN	0	-0.058	-0.017	12.051	-0.010	-0.010	0.000	0.000	0.000

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