FMO DATABASE

FMODB ID: 179YZ

Calculation Name: 5C2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C2M

Chain ID: A

ChEMBL ID:

UniProt ID: A7SDD2

Base Structure: X-ray

Registration Date: 2023-06-22

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3016596.120564
FMO2-HF: Nuclear repulsion	2925189.877744
FMO2-HF: Total energy	-91406.24282
FMO2-MP2: Total energy	-91679.787507

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:13:PHE)

Summations of interaction energy for fragment #1(A:13: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.
-3.684	-0.317	0.377	-1.446	-2.299	-0.002

Interaction energy analysis for fragmet #1(A:13:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.013

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	15	TYR	0	-0.012	-0.020	2.925	-2.593	0.569	0.377	-1.362	-2.177	-0.002
4	A	16	ILE	0	0.028	0.042	6.538	0.100	0.100	0.000	0.000	0.000	0.000
5	A	17	PHE	0	0.009	-0.021	9.099	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	18	ALA	0	0.023	0.017	12.578	0.045	0.045	0.000	0.000	0.000	0.000
7	A	19	VAL	0	0.016	0.012	15.798	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	20	SER	0	0.044	0.014	19.169	0.016	0.016	0.000	0.000	0.000	0.000
9	A	21	TYR	0	-0.001	-0.013	21.496	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.889	-0.925	24.152	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	23	GLY	0	-0.089	-0.050	23.951	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	24	GLU	-1	-0.870	-0.922	19.737	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	25	LEU	0	-0.012	0.004	15.377	0.006	0.006	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.001	-0.020	14.034	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.970	1.001	6.562	1.044	1.044	0.000	0.000	0.000	0.000
16	A	28	GLY	0	0.043	0.007	8.197	0.062	0.062	0.000	0.000	0.000	0.000
17	A	29	SER	0	0.015	0.009	5.630	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	30	PRO	0	-0.013	0.000	5.971	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	31	PRO	0	-0.007	0.015	8.887	0.110	0.110	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.820	-0.917	9.570	0.854	0.854	0.000	0.000	0.000	0.000
21	A	33	SER	0	-0.041	-0.019	12.679	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.048	0.034	15.601	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.012	-0.018	18.961	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	36	ALA	0	-0.026	0.004	15.837	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	37	SER	0	0.031	0.036	17.807	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	38	TRP	0	0.023	-0.017	10.355	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	39	LEU	0	0.051	0.017	13.833	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.053	-0.017	15.632	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	41	SER	0	-0.095	-0.039	11.130	0.009	0.009	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.024	0.004	10.799	0.021	0.021	0.000	0.000	0.000	0.000
31	A	43	THR	0	-0.025	-0.012	10.115	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.909	0.945	12.802	0.078	0.078	0.000	0.000	0.000	0.000
33	A	45	ILE	0	-0.033	-0.014	12.267	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	46	GLY	0	0.051	0.023	15.507	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.066	-0.049	18.793	0.020	0.020	0.000	0.000	0.000	0.000
36	A	48	LYS	1	1.049	1.016	21.849	0.111	0.111	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.040	0.014	24.332	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	50	TRP	0	0.035	0.010	20.300	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.012	0.008	22.969	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	52	ASN	0	-0.037	-0.025	24.924	0.013	0.013	0.000	0.000	0.000	0.000
41	A	53	PHE	0	-0.012	0.009	23.277	0.002	0.002	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.048	-0.039	26.127	0.006	0.006	0.000	0.000	0.000	0.000
43	A	55	HIS	0	0.008	0.010	24.302	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.017	-0.016	18.862	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.010	-0.005	18.369	0.009	0.009	0.000	0.000	0.000	0.000
46	A	58	PHE	0	0.018	-0.004	12.974	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.043	0.041	16.018	0.032	0.032	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.011	0.016	13.326	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	61	ASP	-1	-0.899	-0.934	12.778	-0.436	-0.436	0.000	0.000	0.000	0.000
50	A	62	GLY	0	-0.047	-0.029	12.314	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	63	THR	0	-0.096	-0.049	12.939	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	64	LEU	0	-0.071	-0.032	16.171	0.008	0.008	0.000	0.000	0.000	0.000
53	A	65	TYR	0	0.061	0.007	17.452	0.017	0.017	0.000	0.000	0.000	0.000
54	A	66	GLY	0	-0.019	-0.020	20.916	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	67	VAL	0	0.002	0.013	23.339	0.003	0.003	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.012	-0.013	26.861	0.003	0.003	0.000	0.000	0.000	0.000
57	A	69	ASN	0	-0.026	-0.019	28.861	0.003	0.003	0.000	0.000	0.000	0.000
58	A	70	ASP	-1	-0.796	-0.897	32.067	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.937	0.994	31.374	0.079	0.079	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.029	-0.006	24.247	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	73	TYR	0	0.033	0.012	25.047	0.003	0.003	0.000	0.000	0.000	0.000
62	A	74	LYS	1	0.944	0.980	21.534	0.180	0.180	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.047	0.021	20.283	0.017	0.017	0.000	0.000	0.000	0.000
64	A	76	PRO	0	0.039	0.033	16.677	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	77	THR	0	0.052	0.007	12.071	0.056	0.056	0.000	0.000	0.000	0.000
66	A	78	PRO	0	-0.032	0.006	15.074	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	79	HIS	0	0.008	-0.005	13.477	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	80	ARG	1	0.819	0.900	15.928	0.215	0.215	0.000	0.000	0.000	0.000
69	A	81	THR	0	0.042	0.033	18.757	0.007	0.007	0.000	0.000	0.000	0.000
70	A	82	SER	0	0.025	0.012	21.187	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	83	ALA	0	0.056	0.023	23.397	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.958	-0.984	24.297	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.915	-0.961	24.872	-0.148	-0.148	0.000	0.000	0.000	0.000
74	A	86	TRP	0	-0.077	-0.057	19.075	0.010	0.010	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.014	-0.012	23.667	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.052	-0.011	26.395	0.002	0.002	0.000	0.000	0.000	0.000
77	A	89	GLN	0	-0.058	-0.033	24.583	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	90	ALA	0	-0.049	0.017	23.919	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.031	-0.025	24.841	0.010	0.010	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.001	0.001	26.578	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	93	ILE	0	-0.071	-0.047	25.102	0.000	0.000	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.036	0.003	29.223	0.005	0.005	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.921	-0.965	31.604	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	96	GLY	0	0.033	0.029	34.380	0.004	0.004	0.000	0.000	0.000	0.000
85	A	97	GLY	0	-0.023	-0.017	35.325	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	98	TRP	0	0.014	-0.002	28.866	0.000	0.000	0.000	0.000	0.000	0.000
87	A	99	GLY	0	-0.028	-0.026	30.780	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	100	ALA	0	-0.016	-0.007	32.074	0.003	0.003	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.051	-0.009	29.290	0.006	0.006	0.000	0.000	0.000	0.000
90	A	102	ARG	1	0.895	0.960	29.912	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	103	PHE	0	-0.035	-0.022	25.279	0.002	0.002	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.048	0.013	24.702	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	PHE	0	-0.073	-0.039	20.710	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	106	PHE	0	0.061	0.034	18.400	0.006	0.006	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.835	-0.922	18.950	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	108	PRO	0	0.002	-0.014	15.191	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	109	HIS	0	-0.041	-0.009	16.184	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	110	GLY	0	0.014	0.027	18.826	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	111	VAL	0	-0.015	-0.009	19.631	0.003	0.003	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.049	-0.021	22.528	0.002	0.002	0.000	0.000	0.000	0.000
101	A	113	TYR	0	0.007	-0.013	23.855	0.021	0.021	0.000	0.000	0.000	0.000
102	A	114	GLY	0	0.028	0.000	25.783	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	115	VAL	0	-0.057	-0.015	28.401	0.006	0.006	0.000	0.000	0.000	0.000
104	A	116	THR	0	0.032	0.010	30.883	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.949	-0.981	34.038	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.793	-0.884	35.937	0.004	0.004	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.898	0.969	35.416	0.018	0.018	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.015	0.001	27.936	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	121	TYR	0	0.025	0.004	30.849	0.004	0.004	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.967	0.986	26.661	0.016	0.016	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.724	0.818	27.395	0.082	0.082	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.849	-0.916	24.515	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	125	PRO	0	0.000	0.014	23.000	0.008	0.008	0.000	0.000	0.000	0.000
114	A	126	PRO	0	0.028	0.024	26.260	0.001	0.001	0.000	0.000	0.000	0.000
115	A	127	SER	0	-0.090	-0.067	26.392	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.033	0.014	28.541	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	129	ASP	-1	-0.887	-0.937	31.522	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.934	-0.961	33.739	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	131	ASP	-1	-0.871	-0.891	32.041	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	132	HIS	0	0.032	0.002	33.982	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	133	TRP	0	-0.017	-0.019	28.124	0.008	0.008	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.006	-0.021	33.355	0.003	0.003	0.000	0.000	0.000	0.000
123	A	135	GLY	0	-0.051	-0.001	35.280	0.005	0.005	0.000	0.000	0.000	0.000
124	A	136	SER	0	-0.017	-0.004	34.943	0.001	0.001	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.040	-0.002	32.137	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.023	-0.018	30.734	0.008	0.008	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.019	-0.012	32.506	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.048	-0.038	28.769	0.002	0.002	0.000	0.000	0.000	0.000
129	A	141	GLY	0	0.025	0.006	33.230	0.006	0.006	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.049	-0.035	35.148	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.961	-0.973	37.630	0.008	0.008	0.000	0.000	0.000	0.000
132	A	144	GLY	0	0.038	0.013	36.976	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	TRP	0	0.003	-0.010	29.250	0.003	0.003	0.000	0.000	0.000	0.000
134	A	146	GLY	0	-0.058	-0.038	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.951	-0.980	34.412	0.021	0.021	0.000	0.000	0.000	0.000
136	A	148	PHE	0	-0.039	0.013	28.523	0.006	0.006	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.842	-0.935	28.542	0.034	0.034	0.000	0.000	0.000	0.000
138	A	150	PHE	0	-0.026	-0.020	23.142	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	151	LEU	0	-0.001	-0.011	24.158	0.008	0.008	0.000	0.000	0.000	0.000
140	A	152	PHE	0	-0.020	0.010	18.550	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	153	PHE	0	0.058	0.018	18.334	0.016	0.016	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.797	-0.886	16.061	0.176	0.176	0.000	0.000	0.000	0.000
143	A	155	PRO	0	0.001	-0.028	11.711	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.918	-0.951	13.947	0.332	0.332	0.000	0.000	0.000	0.000
145	A	157	GLY	0	-0.026	-0.003	16.815	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.843	0.934	19.327	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	159	LEU	0	-0.003	0.005	20.708	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	160	TYR	0	-0.078	-0.071	19.470	0.023	0.023	0.000	0.000	0.000	0.000
149	A	161	GLY	0	0.045	0.002	23.638	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.065	-0.028	25.146	0.011	0.011	0.000	0.000	0.000	0.000
151	A	163	VAL	0	0.099	0.049	27.862	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	164	ASN	0	-0.027	-0.006	31.656	0.004	0.004	0.000	0.000	0.000	0.000
153	A	165	GLY	0	0.029	0.012	30.473	0.004	0.004	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.895	0.954	29.900	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	167	LEU	0	0.018	0.022	22.535	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	168	HIS	1	0.853	0.931	27.071	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	169	LYS	1	1.012	1.004	22.758	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	170	GLY	0	0.020	0.000	25.311	0.001	0.001	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.874	-0.935	24.998	0.086	0.086	0.000	0.000	0.000	0.000
160	A	172	PRO	0	-0.028	-0.009	24.029	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	173	PRO	0	-0.026	0.004	26.910	0.002	0.002	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.899	0.919	26.140	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.847	-0.920	31.681	0.002	0.002	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.933	0.958	34.902	0.004	0.004	0.000	0.000	0.000	0.000
165	A	177	HIS	0	-0.074	-0.041	37.275	0.000	0.000	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.806	-0.864	33.033	0.028	0.028	0.000	0.000	0.000	0.000
167	A	179	ALA	0	0.008	-0.003	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	180	TRP	0	-0.059	-0.035	26.557	0.003	0.003	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.023	0.002	31.782	0.007	0.007	0.000	0.000	0.000	0.000
170	A	182	GLY	0	-0.011	-0.002	33.484	0.006	0.006	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.012	0.003	32.782	0.002	0.002	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.100	-0.024	29.382	0.008	0.008	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.035	-0.027	27.492	0.004	0.004	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.031	-0.009	28.183	0.001	0.001	0.000	0.000	0.000	0.000
175	A	187	PHE	0	0.002	-0.003	21.693	0.009	0.009	0.000	0.000	0.000	0.000
176	A	188	LYS	1	0.920	0.958	27.469	-0.151	-0.151	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.030	0.016	27.832	0.006	0.006	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.949	-0.991	29.894	0.063	0.063	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.018	0.007	29.473	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	192	TRP	0	-0.032	-0.037	21.831	0.002	0.002	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.041	0.027	26.148	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	ASN	0	-0.042	-0.017	28.265	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	195	PHE	0	-0.084	-0.025	22.497	0.004	0.004	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.935	0.961	23.588	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	197	HIS	0	-0.038	-0.011	18.909	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.009	-0.010	19.202	0.022	0.022	0.000	0.000	0.000	0.000
187	A	199	PHE	0	-0.015	0.007	12.536	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.058	0.023	13.470	0.047	0.047	0.000	0.000	0.000	0.000
189	A	201	THR	0	-0.023	-0.007	8.241	-0.078	-0.078	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.028	-0.002	6.587	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	203	ASN	0	-0.028	-0.020	4.068	-1.241	-1.036	0.000	-0.084	-0.122	0.000
192	A	204	GLY	0	0.042	0.024	8.298	0.091	0.091	0.000	0.000	0.000	0.000
193	A	205	HIS	0	-0.016	-0.008	9.082	-0.160	-0.160	0.000	0.000	0.000	0.000
194	A	206	LEU	0	0.000	0.017	12.141	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	207	CYS	0	-0.036	-0.021	12.937	0.037	0.037	0.000	0.000	0.000	0.000
196	A	208	GLY	0	0.051	0.019	15.695	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.033	-0.007	18.314	0.015	0.015	0.000	0.000	0.000	0.000
198	A	210	HIS	0	0.059	0.023	20.322	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	211	ASP	-1	-0.850	-0.927	23.084	0.039	0.039	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.042	-0.013	21.631	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.005	-0.005	13.395	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	214	TYR	0	0.021	0.012	18.316	0.017	0.017	0.000	0.000	0.000	0.000
203	A	215	LYS	1	0.811	0.870	10.219	-0.718	-0.718	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.881	0.964	15.511	-0.387	-0.387	0.000	0.000	0.000	0.000
205	A	217	SER	0	0.013	0.005	12.233	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	218	PRO	0	0.022	0.018	12.077	-0.110	-0.110	0.000	0.000	0.000	0.000
207	A	219	PRO	0	-0.002	0.005	15.034	0.036	0.036	0.000	0.000	0.000	0.000
208	A	220	ILE	0	0.011	-0.006	15.118	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	221	GLY	0	-0.004	0.003	18.718	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.010	-0.026	22.431	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	223	ASP	-1	-0.903	-0.944	23.802	0.170	0.170	0.000	0.000	0.000	0.000
212	A	224	TRP	0	-0.022	-0.021	23.947	0.006	0.006	0.000	0.000	0.000	0.000
213	A	225	LEU	0	0.041	0.030	18.171	0.012	0.012	0.000	0.000	0.000	0.000
214	A	226	ALA	0	-0.009	0.011	21.670	0.018	0.018	0.000	0.000	0.000	0.000
215	A	227	HIS	0	-0.006	0.006	23.031	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.865	-0.953	22.892	0.147	0.147	0.000	0.000	0.000	0.000
217	A	229	SER	0	-0.072	-0.043	22.158	0.007	0.007	0.000	0.000	0.000	0.000
218	A	230	ASN	0	-0.020	-0.008	18.613	0.052	0.052	0.000	0.000	0.000	0.000
219	A	231	MET	0	-0.007	0.018	18.025	0.008	0.008	0.000	0.000	0.000	0.000
220	A	232	VAL	0	-0.031	-0.017	14.010	0.014	0.014	0.000	0.000	0.000	0.000
221	A	233	GLY	0	-0.018	-0.019	16.086	0.003	0.003	0.000	0.000	0.000	0.000
222	A	234	HIS	0	-0.011	0.002	18.338	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	235	GLY	0	0.034	0.010	22.139	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	236	GLY	0	-0.001	-0.012	21.980	0.005	0.005	0.000	0.000	0.000	0.000
225	A	237	TRP	0	0.002	-0.006	14.448	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	238	HIS	0	0.016	0.014	21.424	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	239	MET	0	-0.033	-0.010	21.117	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	240	PHE	0	-0.018	-0.015	17.776	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	241	LYS	1	0.886	0.954	21.337	0.079	0.079	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.006	-0.001	18.632	0.007	0.007	0.000	0.000	0.000	0.000
231	A	243	LEU	0	-0.018	-0.002	15.617	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	244	ILE	0	0.012	0.013	14.384	0.018	0.018	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.030	-0.055	9.543	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	246	PRO	0	0.008	0.037	9.177	0.082	0.082	0.000	0.000	0.000	0.000
235	A	247	LEU	0	0.036	0.029	10.389	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	248	PRO	0	0.002	-0.005	8.533	-0.145	-0.145	0.000	0.000	0.000	0.000
237	A	249	GLN	0	0.009	0.010	10.495	0.161	0.161	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:PHE)