FMO DATABASE

FMODB ID: QVN7Y

Calculation Name: 3MPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MPO

Chain ID: A

ChEMBL ID:

UniProt ID: Q03T33

Base Structure: X-ray

Registration Date: 2023-09-21

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3143413.8932
FMO2-HF: Nuclear repulsion	3046340.106138
FMO2-HF: Total energy	-97073.787062
FMO2-MP2: Total energy	-97355.530513

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:3:ILE)

Summations of interaction energy for fragment #1(A:3: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.
-10.451	0.868	8.509	-7.931	-11.897	-0.051

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.002

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	5	LEU	0	0.020	0.024	3.227	-2.376	1.024	-0.002	-1.740	-1.658	0.001
4	A	6	ILE	0	0.010	0.007	3.597	-1.742	-1.056	0.017	-0.208	-0.495	-0.001
5	A	7	ALA	0	0.015	0.013	5.622	0.378	0.378	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.007	-0.015	8.837	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.806	-0.879	11.616	-0.262	-0.262	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.044	-0.016	15.230	0.014	0.014	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.026	-0.016	19.048	0.006	0.006	0.000	0.000	0.000	0.000
10	A	23	GLN	0	-0.011	-0.013	18.885	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	24	ALA	0	0.021	0.011	18.093	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	25	THR	0	-0.029	-0.029	13.970	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	26	ILE	0	0.032	0.020	14.234	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.831	-0.919	14.981	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	28	ALA	0	-0.098	-0.043	11.396	0.001	0.001	0.000	0.000	0.000	0.000
16	A	29	VAL	0	0.051	0.019	10.467	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	30	GLN	0	0.037	0.025	11.177	0.008	0.008	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.038	-0.015	11.509	0.035	0.035	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.018	0.002	6.832	0.031	0.031	0.000	0.000	0.000	0.000
20	A	33	LYS	1	0.807	0.890	8.400	0.204	0.204	0.000	0.000	0.000	0.000
21	A	34	ALA	0	-0.041	-0.012	10.504	0.096	0.096	0.000	0.000	0.000	0.000
22	A	35	GLN	0	-0.094	-0.041	6.931	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	36	GLY	0	-0.002	0.000	9.090	0.142	0.142	0.000	0.000	0.000	0.000
24	A	37	ILE	0	-0.068	-0.021	3.717	-0.107	0.098	0.001	-0.034	-0.172	0.000
25	A	38	LYS	1	0.839	0.909	6.947	-0.155	-0.155	0.000	0.000	0.000	0.000
26	A	39	VAL	0	-0.031	-0.020	7.335	-0.284	-0.284	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.000	0.006	9.441	0.124	0.124	0.000	0.000	0.000	0.000
28	A	41	LEU	0	0.014	0.007	11.428	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.024	-0.002	12.705	0.031	0.031	0.000	0.000	0.000	0.000
30	A	43	THR	0	0.044	0.018	15.465	0.013	0.013	0.000	0.000	0.000	0.000
31	A	44	GLY	0	0.045	0.028	19.183	0.013	0.013	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.836	0.907	22.440	0.207	0.207	0.000	0.000	0.000	0.000
33	A	46	PRO	0	0.094	0.045	22.805	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	47	LEU	0	0.062	0.034	20.139	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	48	THR	0	0.022	-0.003	22.756	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	49	GLY	0	0.008	0.011	24.971	0.001	0.001	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.066	-0.037	19.264	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	51	GLN	0	0.004	-0.002	20.798	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.002	-0.003	22.047	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	53	TYR	0	-0.032	-0.014	18.664	0.001	0.001	0.000	0.000	0.000	0.000
41	A	54	LEU	0	0.023	0.016	16.431	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.836	-0.914	18.759	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.066	-0.031	20.674	0.007	0.007	0.000	0.000	0.000	0.000
44	A	57	MET	0	-0.060	-0.031	15.338	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.887	-0.922	16.045	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.015	-0.006	13.257	0.003	0.003	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.894	-0.961	16.712	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	61	GLY	0	0.045	0.016	17.988	0.009	0.009	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.875	-0.928	19.427	0.021	0.021	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.854	-0.916	15.140	0.234	0.234	0.000	0.000	0.000	0.000
51	A	64	GLN	0	0.043	0.030	11.639	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	65	TYR	0	0.000	-0.010	12.448	0.035	0.035	0.000	0.000	0.000	0.000
53	A	66	ALA	0	0.007	0.004	14.386	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	67	ILE	0	0.001	0.007	13.310	0.038	0.038	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.005	-0.026	16.714	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	69	PHE	0	-0.008	-0.020	20.321	0.005	0.005	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.015	-0.023	20.153	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	71	GLY	0	0.059	0.031	18.822	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.037	-0.023	19.709	0.014	0.014	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.056	-0.022	21.363	0.025	0.025	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.042	0.038	16.623	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.014	-0.010	18.231	0.018	0.018	0.000	0.000	0.000	0.000
63	A	76	THR	0	0.016	-0.006	17.858	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	77	ILE	0	-0.019	0.003	16.708	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.061	-0.037	20.016	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.027	0.013	22.270	0.005	0.005	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.926	0.974	22.767	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	81	VAL	0	0.011	0.002	21.721	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.061	-0.024	17.402	0.020	0.020	0.000	0.000	0.000	0.000
70	A	83	THR	0	-0.013	-0.018	18.478	0.021	0.021	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.008	-0.010	21.390	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	85	HIS	0	-0.006	-0.001	21.267	0.013	0.013	0.000	0.000	0.000	0.000
73	A	86	SER	0	0.007	0.003	25.333	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	87	LEU	0	-0.061	-0.013	28.479	0.000	0.000	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.004	-0.033	31.756	0.006	0.006	0.000	0.000	0.000	0.000
76	A	89	TYR	0	0.006	-0.015	34.842	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.803	-0.909	37.774	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	91	ASP	-1	-0.767	-0.850	34.882	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	92	TYR	0	-0.033	-0.029	36.595	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	93	ILE	0	-0.008	-0.004	38.035	0.000	0.000	0.000	0.000	0.000	0.000
81	A	94	ASP	-1	-0.836	-0.894	40.123	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.029	-0.018	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.787	-0.854	39.710	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.012	-0.018	41.820	0.001	0.001	0.000	0.000	0.000	0.000
85	A	98	TRP	0	-0.058	-0.035	40.277	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.024	0.018	41.285	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	ARG	1	0.822	0.875	43.218	0.038	0.038	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.872	0.941	46.727	0.038	0.038	0.000	0.000	0.000	0.000
89	A	102	VAL	0	-0.036	-0.009	43.222	0.001	0.001	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.874	0.937	46.582	0.038	0.038	0.000	0.000	0.000	0.000
91	A	104	ALA	0	0.023	0.030	42.044	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	105	HIS	1	0.788	0.865	41.415	0.057	0.057	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.007	-0.007	36.639	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	107	GLN	0	0.016	0.036	32.990	0.008	0.008	0.000	0.000	0.000	0.000
95	A	108	ILE	0	0.008	0.004	33.809	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	109	GLH	0	-0.075	-0.077	29.218	0.002	0.002	0.000	0.000	0.000	0.000
97	A	110	THR	0	0.011	0.005	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.005	-0.019	25.817	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	112	ASP	-1	-0.887	-0.928	27.425	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	113	TYR	0	-0.046	-0.040	30.433	0.000	0.000	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.022	0.016	32.363	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	115	TYR	0	0.015	0.005	34.266	0.005	0.005	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.006	-0.035	37.426	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.083	0.059	40.306	0.003	0.003	0.000	0.000	0.000	0.000
105	A	118	ASN	0	-0.055	-0.039	42.517	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.925	0.963	44.797	0.030	0.030	0.000	0.000	0.000	0.000
107	A	120	ASP	-1	-0.909	-0.936	47.355	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	121	ILE	0	-0.014	-0.012	41.312	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	SER	0	-0.030	-0.024	40.150	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.040	0.009	40.676	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	124	TYR	0	-0.007	-0.009	36.848	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	125	THR	0	0.028	0.005	36.043	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	126	ILE	0	-0.022	-0.008	36.346	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	127	ALA	0	-0.024	-0.011	35.505	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.812	-0.887	29.691	-0.118	-0.118	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.067	-0.053	31.954	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.013	-0.009	33.138	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.043	-0.026	30.384	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	132	VAL	0	-0.020	-0.002	26.794	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.922	0.972	28.048	0.099	0.099	0.000	0.000	0.000	0.000
121	A	134	MET	0	-0.011	0.035	28.242	0.003	0.003	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.032	0.027	31.703	0.001	0.001	0.000	0.000	0.000	0.000
123	A	136	ILE	0	0.022	0.004	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	137	GLN	0	-0.014	0.001	36.848	0.006	0.006	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.070	-0.058	39.351	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.869	0.924	41.254	0.032	0.032	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.784	-0.869	43.579	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	141	VAL	0	0.007	-0.008	43.124	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.081	-0.059	44.057	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.869	-0.906	44.997	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	144	THR	0	-0.045	0.000	38.895	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	145	PRO	0	0.043	0.026	38.077	0.001	0.001	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.860	0.907	38.510	0.018	0.018	0.000	0.000	0.000	0.000
134	A	147	ASP	-1	-0.925	-0.960	36.356	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.025	0.001	33.713	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	THR	0	0.015	0.007	27.604	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.001	0.016	30.478	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	151	SER	0	0.048	0.015	26.109	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.790	0.897	26.357	0.123	0.123	0.000	0.000	0.000	0.000
140	A	153	ALA	0	0.020	0.018	29.429	0.008	0.008	0.000	0.000	0.000	0.000
141	A	154	MET	0	-0.018	-0.002	30.834	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.030	0.014	34.170	0.006	0.006	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.011	-0.003	36.026	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.746	-0.852	37.668	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	158	TYR	0	0.023	0.007	39.886	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	159	PRO	0	0.055	0.028	39.642	0.002	0.002	0.000	0.000	0.000	0.000
147	A	160	GLN	0	0.025	0.015	41.343	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	161	VAL	0	-0.026	-0.009	43.429	0.002	0.002	0.000	0.000	0.000	0.000
149	A	162	ILE	0	-0.025	0.008	37.273	0.001	0.001	0.000	0.000	0.000	0.000
150	A	163	GLU	-1	-0.776	-0.876	38.992	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.021	0.006	41.636	0.002	0.002	0.000	0.000	0.000	0.000
152	A	165	VAL	0	0.003	0.001	38.848	0.002	0.002	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.819	0.871	37.025	0.094	0.094	0.000	0.000	0.000	0.000
154	A	167	ALA	0	-0.043	-0.018	39.818	0.000	0.000	0.000	0.000	0.000	0.000
155	A	168	ASN	0	-0.078	-0.048	43.145	0.004	0.004	0.000	0.000	0.000	0.000
156	A	169	MET	0	-0.013	0.020	37.268	0.003	0.003	0.000	0.000	0.000	0.000
157	A	170	PRO	0	0.025	0.012	40.720	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	GLN	0	-0.063	-0.037	37.516	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.769	-0.887	38.505	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	173	PHE	0	0.018	-0.006	36.934	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	174	LYS	1	0.822	0.906	34.497	0.068	0.068	0.000	0.000	0.000	0.000
162	A	175	ASP	-1	-0.835	-0.892	33.719	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	176	ARG	1	0.687	0.819	34.093	0.047	0.047	0.000	0.000	0.000	0.000
164	A	177	PHE	0	-0.063	-0.027	31.189	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.008	0.020	26.237	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.003	-0.018	29.222	0.004	0.004	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.015	0.008	27.113	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.004	-0.004	30.504	0.003	0.003	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.030	-0.030	28.164	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.034	0.020	29.566	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	184	PRO	0	-0.017	-0.021	32.387	0.006	0.006	0.000	0.000	0.000	0.000
172	A	185	TYR	0	0.003	0.000	32.469	0.005	0.005	0.000	0.000	0.000	0.000
173	A	186	PHE	0	0.011	-0.005	30.610	0.006	0.006	0.000	0.000	0.000	0.000
174	A	187	ILE	0	-0.026	-0.013	33.247	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	188	GLU	-1	-0.814	-0.882	27.424	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.006	-0.005	31.327	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	190	MET	0	0.017	0.016	25.672	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	ASN	0	0.045	0.019	26.359	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.893	0.928	26.491	0.063	0.063	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.825	0.908	24.546	0.063	0.063	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.015	0.032	22.186	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	195	SER	0	-0.013	-0.010	19.007	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	196	LYS	1	0.796	0.876	14.950	0.354	0.354	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.032	0.013	13.349	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	198	GLY	0	-0.023	0.003	14.144	0.006	0.006	0.000	0.000	0.000	0.000
186	A	199	THR	0	-0.014	-0.037	16.360	0.018	0.018	0.000	0.000	0.000	0.000
187	A	200	LEU	0	0.005	0.005	8.805	0.025	0.025	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.027	0.023	12.288	0.015	0.015	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.838	-0.876	13.475	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.018	-0.011	12.249	0.047	0.047	0.000	0.000	0.000	0.000
191	A	204	VAL	0	-0.014	-0.011	8.418	0.050	0.050	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.872	-0.945	10.843	0.256	0.256	0.000	0.000	0.000	0.000
193	A	206	GLN	0	-0.114	-0.077	13.491	0.056	0.056	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.066	-0.023	10.301	0.015	0.015	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.050	-0.009	11.732	0.128	0.128	0.000	0.000	0.000	0.000
196	A	209	LEU	0	-0.092	-0.034	6.261	0.281	0.281	0.000	0.000	0.000	0.000
197	A	210	THR	0	-0.003	-0.023	7.037	-0.388	-0.388	0.000	0.000	0.000	0.000
198	A	211	ALA	0	0.061	0.028	6.588	0.010	0.010	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.881	-0.936	4.955	-0.736	-0.736	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.852	-0.911	2.481	3.223	5.812	1.054	-1.417	-2.227	-0.009
201	A	214	VAL	0	-0.012	-0.011	2.323	-4.999	-3.399	4.473	-3.363	-2.710	-0.037
202	A	215	MET	0	-0.030	0.002	2.541	-3.256	-1.020	1.304	-0.771	-2.769	-0.004
203	A	216	THR	0	-0.016	-0.039	4.362	0.452	0.521	0.000	-0.017	-0.052	0.000
204	A	217	LEU	0	-0.002	-0.008	8.003	0.042	0.042	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.020	0.009	10.587	0.099	0.099	0.000	0.000	0.000	0.000
206	A	219	ASP	-1	-0.768	-0.879	13.928	-0.359	-0.359	0.000	0.000	0.000	0.000
207	A	220	GLN	0	-0.051	-0.059	15.667	0.067	0.067	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.045	0.017	18.368	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	222	ASN	0	-0.052	-0.029	20.282	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.759	-0.887	14.964	-0.417	-0.417	0.000	0.000	0.000	0.000
211	A	224	LEU	0	0.006	0.013	14.900	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.014	-0.019	15.478	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	226	MET	0	0.021	0.008	11.802	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.078	-0.002	10.438	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.874	0.923	10.570	0.249	0.249	0.000	0.000	0.000	0.000
216	A	229	TYR	0	-0.029	0.005	9.349	0.007	0.007	0.000	0.000	0.000	0.000
217	A	230	ALA	0	0.001	0.007	6.378	0.035	0.035	0.000	0.000	0.000	0.000
218	A	231	GLY	0	0.048	0.018	5.341	0.149	0.149	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.051	-0.030	2.529	-0.548	-0.065	1.663	-0.372	-1.773	-0.001
220	A	233	GLY	0	0.061	0.038	4.655	-0.215	-0.164	-0.001	-0.009	-0.041	0.000
221	A	234	VAL	0	-0.093	-0.043	6.319	0.116	0.116	0.000	0.000	0.000	0.000
222	A	235	ALA	0	0.025	0.013	9.164	0.050	0.050	0.000	0.000	0.000	0.000
223	A	236	MET	0	-0.118	-0.069	12.498	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	237	GLY	0	0.024	0.005	14.943	0.029	0.029	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.034	-0.016	18.795	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	239	ALA	0	0.004	0.021	19.032	0.024	0.024	0.000	0.000	0.000	0.000
227	A	240	ILE	0	0.022	0.023	19.972	0.005	0.005	0.000	0.000	0.000	0.000
228	A	241	ASP	-1	-0.841	-0.916	19.148	-0.285	-0.285	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.799	-0.890	19.599	-0.269	-0.269	0.000	0.000	0.000	0.000
230	A	243	VAL	0	-0.042	-0.027	14.889	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.795	0.871	14.940	0.271	0.271	0.000	0.000	0.000	0.000
232	A	245	GLU	-1	-0.976	-0.984	15.665	-0.256	-0.256	0.000	0.000	0.000	0.000
233	A	246	ALA	0	-0.071	-0.041	14.998	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.011	0.011	11.185	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	248	GLN	0	-0.006	0.000	7.392	0.130	0.130	0.000	0.000	0.000	0.000
236	A	249	ALA	0	-0.033	-0.014	8.724	0.035	0.035	0.000	0.000	0.000	0.000
237	A	250	VAL	0	0.010	0.002	10.499	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.026	-0.008	11.444	0.007	0.007	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.007	-0.002	13.957	0.014	0.014	0.000	0.000	0.000	0.000
240	A	253	THR	0	0.015	0.004	17.683	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	254	ASN	0	-0.092	-0.060	18.901	0.044	0.044	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.004	-0.005	20.941	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.812	-0.897	20.495	-0.209	-0.209	0.000	0.000	0.000	0.000
244	A	257	ASN	0	-0.017	-0.017	16.588	0.003	0.003	0.000	0.000	0.000	0.000
245	A	258	GLY	0	0.082	0.029	15.302	0.026	0.026	0.000	0.000	0.000	0.000
246	A	259	VAL	0	0.082	0.039	11.448	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	260	ALA	0	0.011	-0.008	10.825	-0.077	-0.077	0.000	0.000	0.000	0.000
248	A	261	ALA	0	-0.079	-0.034	11.818	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.027	0.024	8.621	0.003	0.003	0.000	0.000	0.000	0.000
250	A	263	ILE	0	-0.042	-0.008	6.686	-0.148	-0.148	0.000	0.000	0.000	0.000
251	A	264	ARG	1	0.869	0.954	7.289	0.340	0.340	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)