FMO DATABASE

FMODB ID: JLJ89

Calculation Name: 2PHC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PHC

Chain ID: B

ChEMBL ID:

UniProt ID: O58715

Base Structure: X-ray

Registration Date: 2023-09-20

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2381654.167888
FMO2-HF: Nuclear repulsion	2299341.793994
FMO2-HF: Total energy	-82312.373894
FMO2-MP2: Total energy	-82559.940779

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:2:ILE)

Summations of interaction energy for fragment #1(B:2:ILE)

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.
-12.864	-7.351	7.868	-6.042	-7.342	-0.036

Interaction energy analysis for fragmet #1(B:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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	4	LYS	1	0.844	0.923	3.369	0.170	2.787	-0.005	-1.127	-1.485	0.003
4	B	5	PRO	0	0.050	0.013	6.122	0.095	0.095	0.000	0.000	0.000	0.000
5	B	6	ALA	0	-0.039	-0.022	9.507	-0.138	-0.138	0.000	0.000	0.000	0.000
6	B	7	GLY	0	0.003	0.006	11.719	-0.039	-0.039	0.000	0.000	0.000	0.000
7	B	8	ASP	-1	-0.900	-0.934	15.310	0.157	0.157	0.000	0.000	0.000	0.000
8	B	9	SER	0	-0.021	-0.027	17.546	0.010	0.010	0.000	0.000	0.000	0.000
9	B	10	ALA	0	0.017	0.017	14.091	0.037	0.037	0.000	0.000	0.000	0.000
10	B	11	PHE	0	-0.035	-0.018	8.973	0.013	0.013	0.000	0.000	0.000	0.000
11	B	12	LEU	0	0.027	0.015	6.963	0.009	0.009	0.000	0.000	0.000	0.000
12	B	13	ILE	0	-0.010	0.007	3.000	-1.476	-0.526	0.484	-0.542	-0.893	0.006
13	B	14	SER	0	-0.007	-0.025	2.508	-0.766	0.787	0.196	-0.608	-1.142	0.000
14	B	15	PHE	0	-0.011	-0.007	1.979	-9.416	-9.314	7.193	-3.726	-3.570	-0.045
15	B	16	GLY	0	0.015	-0.002	4.022	-0.406	-0.115	0.000	-0.039	-0.252	0.000
16	B	17	ASP	-1	-0.878	-0.913	6.241	-0.693	-0.693	0.000	0.000	0.000	0.000
17	B	18	GLU	-1	-0.825	-0.896	9.279	-0.796	-0.796	0.000	0.000	0.000	0.000
18	B	19	ILE	0	-0.022	-0.012	11.154	0.024	0.024	0.000	0.000	0.000	0.000
19	B	20	SER	0	0.027	0.013	12.087	0.077	0.077	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.764	-0.853	13.224	-0.131	-0.131	0.000	0.000	0.000	0.000
21	B	22	GLU	-1	-0.782	-0.865	10.893	-0.456	-0.456	0.000	0.000	0.000	0.000
22	B	23	ILE	0	0.026	0.008	7.920	0.062	0.062	0.000	0.000	0.000	0.000
23	B	24	ASN	0	-0.016	-0.001	9.724	0.128	0.128	0.000	0.000	0.000	0.000
24	B	25	ASP	-1	-0.843	-0.932	12.348	0.179	0.179	0.000	0.000	0.000	0.000
25	B	26	ARG	1	0.815	0.902	7.581	0.359	0.359	0.000	0.000	0.000	0.000
26	B	27	VAL	0	-0.028	-0.005	7.914	0.302	0.302	0.000	0.000	0.000	0.000
27	B	28	HIS	0	-0.057	-0.027	9.549	0.155	0.155	0.000	0.000	0.000	0.000
28	B	29	SER	0	-0.023	-0.016	12.053	0.040	0.040	0.000	0.000	0.000	0.000
29	B	30	LEU	0	0.004	0.005	6.461	0.095	0.095	0.000	0.000	0.000	0.000
30	B	31	ALA	0	0.009	0.005	10.647	0.046	0.046	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.845	0.896	12.847	-0.261	-0.261	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.026	-0.004	12.561	-0.033	-0.033	0.000	0.000	0.000	0.000
33	B	34	ILE	0	-0.011	-0.022	10.232	-0.016	-0.016	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.796	-0.882	14.547	0.230	0.230	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.841	0.928	17.686	-0.440	-0.440	0.000	0.000	0.000	0.000
36	B	37	GLU	-1	-0.852	-0.904	15.970	0.515	0.515	0.000	0.000	0.000	0.000
37	B	38	SER	0	-0.044	-0.022	19.042	-0.030	-0.030	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.018	0.012	16.442	-0.029	-0.029	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.897	-0.970	19.788	0.239	0.239	0.000	0.000	0.000	0.000
40	B	41	TRP	0	-0.014	-0.012	13.597	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.032	-0.021	15.687	0.009	0.009	0.000	0.000	0.000	0.000
42	B	43	VAL	0	-0.029	-0.005	18.181	-0.040	-0.040	0.000	0.000	0.000	0.000
43	B	44	GLU	-1	-0.939	-0.978	17.357	0.106	0.106	0.000	0.000	0.000	0.000
44	B	45	LEU	0	-0.020	-0.010	12.766	0.086	0.086	0.000	0.000	0.000	0.000
45	B	46	VAL	0	0.020	0.012	13.386	-0.053	-0.053	0.000	0.000	0.000	0.000
46	B	47	PRO	0	-0.009	-0.001	11.474	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	48	ALA	0	0.008	0.002	10.914	-0.044	-0.044	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.057	-0.065	11.266	0.050	0.050	0.000	0.000	0.000	0.000
49	B	50	SER	0	0.001	0.010	8.209	-0.086	-0.086	0.000	0.000	0.000	0.000
50	B	51	SER	0	-0.010	-0.023	6.226	-0.556	-0.556	0.000	0.000	0.000	0.000
51	B	52	LEU	0	0.013	0.013	6.942	0.122	0.122	0.000	0.000	0.000	0.000
52	B	53	LEU	0	0.000	0.014	8.231	0.198	0.198	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.013	-0.017	9.933	0.067	0.067	0.000	0.000	0.000	0.000
54	B	55	ILE	0	0.009	0.013	12.478	-0.024	-0.024	0.000	0.000	0.000	0.000
55	B	56	TYR	0	0.002	-0.011	15.136	0.042	0.042	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.753	-0.867	17.866	0.164	0.164	0.000	0.000	0.000	0.000
57	B	58	PRO	0	-0.020	-0.027	20.320	0.018	0.018	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.059	-0.019	21.696	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	60	LYS	1	0.792	0.903	21.991	-0.216	-0.216	0.000	0.000	0.000	0.000
60	B	61	ALA	0	0.003	-0.001	18.512	0.014	0.014	0.000	0.000	0.000	0.000
61	B	62	SER	0	-0.047	-0.052	18.733	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	63	TYR	0	0.009	-0.034	10.972	0.017	0.017	0.000	0.000	0.000	0.000
63	B	64	GLU	-1	-0.902	-0.948	14.012	0.460	0.460	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.836	-0.876	13.877	0.455	0.455	0.000	0.000	0.000	0.000
65	B	66	VAL	0	0.030	0.021	12.572	0.105	0.105	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.797	-0.867	8.558	0.993	0.993	0.000	0.000	0.000	0.000
67	B	68	SER	0	-0.015	-0.027	9.068	0.357	0.357	0.000	0.000	0.000	0.000
68	B	69	TYR	0	-0.065	-0.012	11.052	0.083	0.083	0.000	0.000	0.000	0.000
69	B	70	LEU	0	0.065	0.032	8.082	0.121	0.121	0.000	0.000	0.000	0.000
70	B	71	LYS	1	0.886	0.940	5.835	-0.581	-0.581	0.000	0.000	0.000	0.000
71	B	72	ARG	1	0.899	0.930	7.431	-0.744	-0.744	0.000	0.000	0.000	0.000
72	B	73	ILE	0	-0.048	-0.001	9.913	-0.155	-0.155	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.042	0.001	5.306	0.200	0.200	0.000	0.000	0.000	0.000
74	B	75	ALA	0	-0.025	-0.009	7.452	-0.330	-0.330	0.000	0.000	0.000	0.000
75	B	76	ARG	1	0.816	0.883	8.673	-1.021	-1.021	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.733	-0.836	9.077	0.403	0.403	0.000	0.000	0.000	0.000
77	B	78	VAL	0	-0.023	-0.011	6.256	-0.233	-0.233	0.000	0.000	0.000	0.000
78	B	79	GLU	-1	-0.892	-0.933	9.596	0.207	0.207	0.000	0.000	0.000	0.000
79	B	80	ARG	1	0.783	0.860	12.872	-0.458	-0.458	0.000	0.000	0.000	0.000
80	B	81	ILE	0	-0.016	-0.009	10.308	-0.078	-0.078	0.000	0.000	0.000	0.000
81	B	82	LYS	1	0.886	0.946	12.508	-0.330	-0.330	0.000	0.000	0.000	0.000
82	B	83	GLY	0	-0.023	-0.011	14.270	-0.038	-0.038	0.000	0.000	0.000	0.000
83	B	84	LYS	1	0.829	0.914	17.163	-0.099	-0.099	0.000	0.000	0.000	0.000
84	B	85	THR	0	-0.031	-0.021	15.038	-0.039	-0.039	0.000	0.000	0.000	0.000
85	B	86	ILE	0	-0.032	-0.008	17.605	0.005	0.005	0.000	0.000	0.000	0.000
86	B	87	GLU	-1	-0.900	-0.963	16.442	-0.156	-0.156	0.000	0.000	0.000	0.000
87	B	88	ILE	0	-0.077	-0.040	19.877	0.018	0.018	0.000	0.000	0.000	0.000
88	B	89	PRO	0	0.016	0.018	22.610	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.006	-0.025	24.141	0.011	0.011	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.026	0.029	25.699	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	92	TYR	0	-0.005	-0.050	22.866	0.004	0.004	0.000	0.000	0.000	0.000
92	B	93	GLY	0	0.024	0.008	28.150	0.001	0.001	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.014	0.010	31.173	0.006	0.006	0.000	0.000	0.000	0.000
94	B	95	GLU	-1	-0.930	-0.975	34.709	-0.064	-0.064	0.000	0.000	0.000	0.000
95	B	96	PHE	0	-0.052	-0.027	32.187	0.005	0.005	0.000	0.000	0.000	0.000
96	B	97	GLY	0	-0.036	-0.018	31.918	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	98	PRO	0	0.008	0.010	32.920	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	99	ASP	-1	-0.779	-0.842	33.897	-0.078	-0.078	0.000	0.000	0.000	0.000
99	B	100	ILE	0	0.005	0.011	27.092	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.846	-0.926	30.834	-0.118	-0.118	0.000	0.000	0.000	0.000
101	B	102	PHE	0	-0.027	-0.012	33.254	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	103	VAL	0	-0.027	-0.024	28.104	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	104	ALA	0	0.027	0.022	28.711	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	105	GLN	0	-0.011	-0.007	29.741	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	106	TYR	0	-0.076	-0.054	31.043	0.006	0.006	0.000	0.000	0.000	0.000
106	B	107	ASN	0	-0.059	-0.043	27.182	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	108	GLY	0	-0.044	0.002	28.179	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.064	-0.023	24.431	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	110	SER	0	-0.032	-0.047	25.808	0.018	0.018	0.000	0.000	0.000	0.000
110	B	111	VAL	0	0.037	-0.015	27.078	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	112	ASP	-1	-0.889	-0.948	24.129	-0.184	-0.184	0.000	0.000	0.000	0.000
112	B	113	ASP	-1	-0.822	-0.873	22.209	-0.264	-0.264	0.000	0.000	0.000	0.000
113	B	114	VAL	0	-0.017	-0.011	22.113	-0.018	-0.018	0.000	0.000	0.000	0.000
114	B	115	ILE	0	-0.020	-0.001	21.913	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	116	GLU	-1	-0.896	-0.926	15.500	-0.458	-0.458	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.039	-0.028	18.422	-0.021	-0.021	0.000	0.000	0.000	0.000
117	B	118	HIS	0	0.006	0.014	19.340	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	119	SER	0	-0.048	-0.030	19.085	0.008	0.008	0.000	0.000	0.000	0.000
119	B	120	LYS	1	0.860	0.927	10.396	0.813	0.813	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.044	-0.020	14.153	-0.040	-0.040	0.000	0.000	0.000	0.000
121	B	122	LEU	0	-0.057	-0.018	13.173	0.043	0.043	0.000	0.000	0.000	0.000
122	B	123	TYR	0	-0.053	-0.048	15.436	0.018	0.018	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.805	0.861	18.798	0.112	0.112	0.000	0.000	0.000	0.000
124	B	125	VAL	0	0.013	-0.001	20.617	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	126	TYR	0	-0.059	-0.044	24.221	0.019	0.019	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.008	-0.009	25.995	0.009	0.009	0.000	0.000	0.000	0.000
127	B	128	LEU	0	-0.009	0.004	28.748	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	129	GLY	0	0.002	0.018	31.819	0.004	0.004	0.000	0.000	0.000	0.000
129	B	130	PHE	0	0.004	-0.023	33.950	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	131	LEU	0	-0.053	-0.004	38.116	0.000	0.000	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.050	0.021	39.070	0.001	0.001	0.000	0.000	0.000	0.000
132	B	133	GLY	0	-0.006	-0.014	36.120	0.001	0.001	0.000	0.000	0.000	0.000
133	B	134	PHE	0	-0.026	-0.012	30.937	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.021	0.021	28.115	0.008	0.008	0.000	0.000	0.000	0.000
135	B	136	TYR	0	-0.014	-0.007	28.554	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	137	LEU	0	0.017	0.011	23.192	0.009	0.009	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.027	-0.014	22.726	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	139	GLY	0	0.062	0.017	18.778	0.006	0.006	0.000	0.000	0.000	0.000
139	B	140	MET	0	-0.070	-0.011	18.527	-0.022	-0.022	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.757	-0.848	18.135	-0.340	-0.340	0.000	0.000	0.000	0.000
141	B	142	GLU	-1	-0.810	-0.918	20.147	-0.145	-0.145	0.000	0.000	0.000	0.000
142	B	143	ARG	1	0.849	0.901	17.264	0.389	0.389	0.000	0.000	0.000	0.000
143	B	144	ILE	0	0.057	0.036	22.615	0.007	0.007	0.000	0.000	0.000	0.000
144	B	145	ALA	0	-0.003	0.003	25.496	0.017	0.017	0.000	0.000	0.000	0.000
145	B	146	THR	0	0.002	0.005	27.626	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	PRO	0	-0.017	0.013	31.238	0.005	0.005	0.000	0.000	0.000	0.000
147	B	148	ARG	1	0.959	0.978	33.790	0.066	0.066	0.000	0.000	0.000	0.000
148	B	149	LEU	0	-0.012	0.010	36.465	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.901	-0.958	39.534	-0.064	-0.064	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.909	0.956	42.818	0.045	0.045	0.000	0.000	0.000	0.000
151	B	152	PRO	0	-0.021	-0.015	41.458	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ARG	1	0.848	0.900	37.300	0.072	0.072	0.000	0.000	0.000	0.000
153	B	154	LEU	0	-0.006	-0.025	42.848	0.001	0.001	0.000	0.000	0.000	0.000
154	B	155	LYS	1	0.803	0.883	42.952	0.034	0.034	0.000	0.000	0.000	0.000
155	B	156	VAL	0	0.026	0.028	36.411	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	157	PRO	0	0.037	0.022	36.805	0.004	0.004	0.000	0.000	0.000	0.000
157	B	158	ALA	0	0.001	0.010	36.154	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	159	GLY	0	0.052	0.039	32.039	0.000	0.000	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.040	-0.022	31.032	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	161	VAL	0	0.048	0.016	26.213	0.005	0.005	0.000	0.000	0.000	0.000
161	B	162	GLY	0	0.026	0.008	29.590	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	163	ILE	0	0.001	0.021	26.002	0.000	0.000	0.000	0.000	0.000	0.000
163	B	164	ALA	0	-0.041	-0.032	29.532	0.009	0.009	0.000	0.000	0.000	0.000
164	B	165	GLY	0	-0.034	-0.010	30.411	0.003	0.003	0.000	0.000	0.000	0.000
165	B	166	LYS	1	0.845	0.896	25.664	0.136	0.136	0.000	0.000	0.000	0.000
166	B	167	GLN	0	0.031	0.043	25.431	0.001	0.001	0.000	0.000	0.000	0.000
167	B	168	THR	0	0.031	-0.004	23.723	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	169	GLY	0	0.027	0.006	26.925	0.007	0.007	0.000	0.000	0.000	0.000
169	B	170	TRP	0	-0.010	-0.011	25.171	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	171	TYR	0	0.050	0.028	30.626	0.008	0.008	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.011	0.008	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	173	ILE	0	-0.047	-0.034	34.144	0.003	0.003	0.000	0.000	0.000	0.000
173	B	174	GLU	-1	-0.830	-0.887	37.875	-0.035	-0.035	0.000	0.000	0.000	0.000
174	B	175	SER	0	-0.003	-0.011	38.882	0.003	0.003	0.000	0.000	0.000	0.000
175	B	176	PRO	0	0.008	0.009	40.790	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	177	GLY	0	0.040	0.003	38.542	0.001	0.001	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.007	0.003	38.297	0.000	0.000	0.000	0.000	0.000	0.000
178	B	179	TRP	0	-0.048	-0.014	29.546	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	ARG	1	0.877	0.937	32.133	0.090	0.090	0.000	0.000	0.000	0.000
180	B	181	ILE	0	-0.011	-0.017	31.731	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	182	ILE	0	0.011	-0.003	26.323	0.000	0.000	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.110	0.046	28.719	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	184	ARG	1	0.784	0.913	29.776	0.060	0.060	0.000	0.000	0.000	0.000
184	B	185	ILE	0	-0.001	0.011	26.869	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	PRO	0	0.004	0.018	28.244	0.006	0.006	0.000	0.000	0.000	0.000
186	B	187	LEU	0	0.012	0.006	26.409	0.008	0.008	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.927	0.954	30.802	0.012	0.012	0.000	0.000	0.000	0.000
188	B	189	THR	0	0.027	0.009	28.964	0.007	0.007	0.000	0.000	0.000	0.000
189	B	190	PHE	0	0.037	0.021	31.001	0.005	0.005	0.000	0.000	0.000	0.000
190	B	191	ASN	0	-0.063	-0.043	34.258	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	192	PRO	0	0.038	0.021	36.705	0.004	0.004	0.000	0.000	0.000	0.000
192	B	193	GLY	0	0.048	0.025	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	194	LYS	1	0.835	0.918	35.046	-0.007	-0.007	0.000	0.000	0.000	0.000
194	B	195	VAL	0	0.016	0.025	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	196	PRO	0	0.070	0.030	30.118	0.004	0.004	0.000	0.000	0.000	0.000
196	B	197	PRO	0	-0.022	-0.013	33.416	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	198	SER	0	-0.003	-0.018	30.595	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	199	ILE	0	-0.042	-0.020	26.340	0.006	0.006	0.000	0.000	0.000	0.000
199	B	200	VAL	0	0.036	0.029	24.142	0.000	0.000	0.000	0.000	0.000	0.000
200	B	201	LEU	0	-0.023	-0.012	26.117	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	202	PRO	0	-0.004	-0.015	25.689	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	203	GLY	0	0.017	0.014	22.958	0.011	0.011	0.000	0.000	0.000	0.000
203	B	204	ASP	-1	-0.868	-0.923	21.382	0.063	0.063	0.000	0.000	0.000	0.000
204	B	205	TYR	0	0.016	0.002	15.825	0.007	0.007	0.000	0.000	0.000	0.000
205	B	206	VAL	0	-0.015	-0.009	19.201	0.011	0.011	0.000	0.000	0.000	0.000
206	B	207	LYS	1	0.891	0.965	13.994	0.260	0.260	0.000	0.000	0.000	0.000
207	B	208	PHE	0	0.022	0.011	18.008	0.025	0.025	0.000	0.000	0.000	0.000
208	B	209	VAL	0	0.005	0.001	18.184	-0.031	-0.031	0.000	0.000	0.000	0.000
209	B	210	PRO	0	0.019	-0.001	19.688	0.022	0.022	0.000	0.000	0.000	0.000
210	B	211	ILE	0	-0.041	0.001	22.598	0.001	0.001	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.816	-0.918	25.464	-0.091	-0.091	0.000	0.000	0.000	0.000
212	B	213	GLU	-1	-0.810	-0.903	28.830	-0.060	-0.060	0.000	0.000	0.000	0.000
213	B	214	LYS	1	0.757	0.843	31.826	0.075	0.075	0.000	0.000	0.000	0.000
214	B	215	GLU	-1	-0.852	-0.888	28.419	-0.043	-0.043	0.000	0.000	0.000	0.000
215	B	216	PHE	0	-0.083	-0.024	29.387	0.000	0.000	0.000	0.000	0.000	0.000
216	B	217	TRP	0	-0.100	-0.085	31.403	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ILE)