FMO DATABASE

FMODB ID: ZVNRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3131792.457284
FMO2-HF: Nuclear repulsion	3034721.979802
FMO2-HF: Total energy	-97070.477481
FMO2-MP2: Total energy	-97352.434608

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.
-10.417	-0.582	10.292	-7.139	-12.987	-0.035

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 : -0.018 / q_NPA : -0.016

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	-0.005	0.004	2.917	-2.832	1.093	0.012	-1.972	-1.965	0.002
4	A	6	ILE	0	0.021	0.016	3.497	-1.310	-0.621	0.026	-0.148	-0.567	0.000
5	A	7	ALA	0	-0.007	0.010	5.442	0.319	0.319	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.017	-0.022	9.006	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.789	-0.882	11.426	-0.229	-0.229	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.105	-0.060	15.020	0.017	0.017	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.022	-0.012	18.662	0.005	0.005	0.000	0.000	0.000	0.000
10	A	23	GLN	0	0.022	0.020	18.449	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	24	ALA	0	0.007	-0.005	17.425	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	25	THR	0	-0.057	-0.046	13.824	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	26	ILE	0	0.022	0.012	14.018	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.865	-0.929	14.753	-0.205	-0.205	0.000	0.000	0.000	0.000
15	A	28	ALA	0	-0.113	-0.052	11.044	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	29	VAL	0	0.077	0.029	10.005	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	30	GLN	0	0.048	0.012	10.780	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.063	-0.022	10.312	0.025	0.025	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.035	0.013	6.083	0.032	0.032	0.000	0.000	0.000	0.000
20	A	33	LYS	1	0.920	0.974	7.547	0.200	0.200	0.000	0.000	0.000	0.000
21	A	34	ALA	0	-0.011	0.016	10.084	0.076	0.076	0.000	0.000	0.000	0.000
22	A	35	GLN	0	-0.137	-0.067	5.573	-0.155	-0.155	0.000	0.000	0.000	0.000
23	A	36	GLY	0	-0.014	-0.013	8.492	0.111	0.111	0.000	0.000	0.000	0.000
24	A	37	ILE	0	-0.064	-0.011	3.506	-0.192	0.121	0.010	-0.061	-0.261	0.000
25	A	38	LYS	1	0.891	0.955	6.642	0.156	0.156	0.000	0.000	0.000	0.000
26	A	39	VAL	0	0.017	0.000	7.016	-0.235	-0.235	0.000	0.000	0.000	0.000
27	A	40	VAL	0	-0.014	-0.002	8.791	0.128	0.128	0.000	0.000	0.000	0.000
28	A	41	LEU	0	0.021	0.009	10.813	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.043	-0.014	12.826	0.020	0.020	0.000	0.000	0.000	0.000
30	A	43	THR	0	0.036	0.024	15.408	0.012	0.012	0.000	0.000	0.000	0.000
31	A	44	GLY	0	0.071	0.035	19.100	0.008	0.008	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.838	0.923	22.233	0.179	0.179	0.000	0.000	0.000	0.000
33	A	46	PRO	0	0.102	0.050	22.873	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	47	LEU	0	0.067	0.034	19.617	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	48	THR	0	0.024	-0.003	22.508	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	49	GLY	0	-0.045	-0.018	24.353	0.002	0.002	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.050	-0.038	18.849	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	51	GLN	0	-0.008	0.007	20.468	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	52	PRO	0	0.002	-0.004	21.882	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	53	TYR	0	-0.016	-0.019	18.450	0.003	0.003	0.000	0.000	0.000	0.000
41	A	54	LEU	0	0.020	0.008	15.923	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.856	-0.920	18.418	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.083	-0.040	20.348	0.005	0.005	0.000	0.000	0.000	0.000
44	A	57	MET	0	-0.066	-0.038	14.967	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.962	-0.976	15.664	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.010	-0.001	12.575	0.007	0.007	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.887	-0.965	16.164	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	61	GLY	0	0.056	0.017	17.501	0.002	0.002	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.956	-1.000	19.240	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.935	-0.961	15.226	0.035	0.035	0.000	0.000	0.000	0.000
51	A	64	GLN	0	-0.033	-0.001	12.256	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	65	TYR	0	0.016	-0.009	12.059	0.032	0.032	0.000	0.000	0.000	0.000
53	A	66	ALA	0	0.025	0.004	13.901	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	67	ILE	0	0.004	0.031	13.644	0.033	0.033	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.038	-0.021	16.881	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	69	PHE	0	0.009	-0.013	20.242	0.007	0.007	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.008	-0.021	19.870	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	71	GLY	0	0.056	0.013	18.693	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.053	0.001	19.353	0.012	0.012	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.032	-0.013	21.308	0.018	0.018	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.036	0.032	16.957	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	75	GLN	0	0.000	-0.012	18.107	0.019	0.019	0.000	0.000	0.000	0.000
63	A	76	THR	0	0.069	0.027	17.582	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	77	ILE	0	-0.055	0.008	15.657	0.003	0.003	0.000	0.000	0.000	0.000
65	A	78	SER	0	0.004	0.013	19.194	0.001	0.001	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.006	-0.014	21.814	0.007	0.007	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.919	0.982	22.642	0.008	0.008	0.000	0.000	0.000	0.000
68	A	81	VAL	0	0.025	0.004	21.816	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.107	-0.037	17.268	0.014	0.014	0.000	0.000	0.000	0.000
70	A	83	THR	0	-0.007	-0.004	18.556	0.019	0.019	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.042	-0.042	21.674	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	85	HIS	0	-0.013	0.010	20.967	0.014	0.014	0.000	0.000	0.000	0.000
73	A	86	SER	0	0.001	0.007	25.457	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	87	LEU	0	-0.080	-0.027	28.727	0.002	0.002	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.018	0.006	31.995	0.003	0.003	0.000	0.000	0.000	0.000
76	A	89	TYR	0	0.020	-0.009	34.873	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.891	-0.964	37.988	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	91	ASP	-1	-0.800	-0.900	34.373	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	92	TYR	0	0.017	0.015	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	93	ILE	0	-0.008	-0.006	38.147	0.000	0.000	0.000	0.000	0.000	0.000
81	A	94	ASP	-1	-0.839	-0.900	39.958	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.019	-0.021	35.276	0.000	0.000	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.836	-0.906	39.704	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.020	-0.028	41.788	0.001	0.001	0.000	0.000	0.000	0.000
85	A	98	TRP	0	-0.084	-0.039	40.188	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.046	0.025	41.544	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	ARG	1	0.848	0.921	43.392	0.035	0.035	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.881	0.948	46.883	0.034	0.034	0.000	0.000	0.000	0.000
89	A	102	VAL	0	-0.022	-0.005	43.592	0.001	0.001	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.870	0.947	46.871	0.034	0.034	0.000	0.000	0.000	0.000
91	A	104	ALA	0	0.032	0.029	42.191	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	105	HIS	1	0.753	0.863	41.641	0.049	0.049	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.012	0.001	37.304	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	GLN	0	0.025	0.058	33.161	0.007	0.007	0.000	0.000	0.000	0.000
95	A	108	ILE	0	0.010	0.008	33.956	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	109	GLH	0	-0.068	-0.070	29.339	0.002	0.002	0.000	0.000	0.000	0.000
97	A	110	THR	0	-0.024	0.010	30.098	0.001	0.001	0.000	0.000	0.000	0.000
98	A	111	PRO	0	-0.004	-0.025	26.101	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	112	ASP	-1	-0.848	-0.928	27.670	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	113	TYR	0	-0.056	-0.038	30.451	0.002	0.002	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.025	0.018	32.379	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	TYR	0	0.013	-0.007	34.332	0.005	0.005	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.018	-0.058	37.445	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.073	0.048	40.301	0.002	0.002	0.000	0.000	0.000	0.000
105	A	118	ASN	0	-0.059	-0.039	42.287	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.987	0.982	44.910	0.029	0.029	0.000	0.000	0.000	0.000
107	A	120	ASP	-1	-0.908	-0.930	47.688	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	121	ILE	0	-0.019	-0.026	41.440	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	122	SER	0	0.041	0.026	40.415	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.059	0.013	40.928	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	124	TYR	0	0.004	-0.001	37.110	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	THR	0	0.022	0.007	36.329	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	126	ILE	0	-0.002	-0.001	36.477	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	127	ALA	0	-0.032	-0.010	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.817	-0.906	30.168	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.072	-0.051	31.930	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.009	-0.006	32.728	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.053	-0.032	30.202	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	132	VAL	0	-0.020	-0.018	27.022	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.933	0.979	27.712	0.092	0.092	0.000	0.000	0.000	0.000
121	A	134	MET	0	-0.020	0.036	28.101	0.002	0.002	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.024	0.021	31.351	0.003	0.003	0.000	0.000	0.000	0.000
123	A	136	ILE	0	0.030	0.005	34.693	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	137	GLN	0	-0.015	0.013	37.435	0.003	0.003	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.032	-0.018	39.453	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.914	0.949	41.287	0.037	0.037	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.866	-0.927	43.698	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	141	VAL	0	0.062	0.012	43.437	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.088	-0.048	44.580	0.000	0.000	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.968	-0.983	45.157	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	144	THR	0	-0.063	-0.020	39.099	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	PRO	0	0.048	0.032	38.535	0.002	0.002	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.956	0.952	38.700	0.023	0.023	0.000	0.000	0.000	0.000
134	A	147	ASP	-1	-0.968	-0.965	36.587	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.019	0.014	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	THR	0	-0.027	-0.005	27.901	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.015	-0.011	30.392	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	151	SER	0	0.048	0.022	26.272	0.002	0.002	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.818	0.924	26.298	0.111	0.111	0.000	0.000	0.000	0.000
140	A	153	ALA	0	0.005	0.015	29.535	0.005	0.005	0.000	0.000	0.000	0.000
141	A	154	MET	0	-0.010	-0.005	30.814	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.022	0.015	34.415	0.004	0.004	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.026	-0.003	36.459	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.771	-0.912	38.032	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	158	TYR	0	0.020	0.004	40.111	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	159	PRO	0	0.056	0.023	39.651	0.001	0.001	0.000	0.000	0.000	0.000
147	A	160	GLN	0	0.030	0.026	41.518	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	161	VAL	0	-0.020	-0.006	42.692	0.001	0.001	0.000	0.000	0.000	0.000
149	A	162	ILE	0	-0.014	0.007	37.224	0.001	0.001	0.000	0.000	0.000	0.000
150	A	163	GLU	-1	-0.882	-0.953	39.533	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.035	-0.006	41.741	0.003	0.003	0.000	0.000	0.000	0.000
152	A	165	VAL	0	0.001	-0.003	39.186	0.002	0.002	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.936	0.960	36.535	0.067	0.067	0.000	0.000	0.000	0.000
154	A	167	ALA	0	-0.109	-0.057	39.602	0.000	0.000	0.000	0.000	0.000	0.000
155	A	168	ASN	0	-0.040	-0.017	42.670	0.003	0.003	0.000	0.000	0.000	0.000
156	A	169	MET	0	-0.045	-0.001	37.114	0.002	0.002	0.000	0.000	0.000	0.000
157	A	170	PRO	0	-0.004	0.008	40.464	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	GLN	0	-0.051	-0.040	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.811	-0.921	38.445	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	173	PHE	0	0.023	0.001	36.729	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	LYS	1	0.902	0.958	34.657	0.055	0.055	0.000	0.000	0.000	0.000
162	A	175	ASP	-1	-0.872	-0.911	33.519	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	176	ARG	1	0.702	0.838	33.385	0.041	0.041	0.000	0.000	0.000	0.000
164	A	177	PHE	0	-0.075	-0.035	31.176	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.024	0.009	26.603	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.024	-0.009	29.442	0.001	0.001	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.010	0.012	27.026	0.000	0.000	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.011	-0.010	30.339	0.002	0.002	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.074	-0.048	27.968	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.030	0.014	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	184	PRO	0	-0.023	-0.017	32.590	0.004	0.004	0.000	0.000	0.000	0.000
172	A	185	TYR	0	0.025	0.001	32.400	0.004	0.004	0.000	0.000	0.000	0.000
173	A	186	PHE	0	0.038	0.020	31.400	0.005	0.005	0.000	0.000	0.000	0.000
174	A	187	ILE	0	0.002	-0.006	33.166	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	188	GLU	-1	-0.838	-0.905	27.826	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	189	VAL	0	-0.008	-0.006	31.145	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	MET	0	0.026	0.022	25.641	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	191	ASN	0	0.069	0.021	26.044	0.003	0.003	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.956	0.984	26.670	0.051	0.051	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.850	0.930	24.436	0.057	0.057	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.070	0.027	21.957	0.005	0.005	0.000	0.000	0.000	0.000
182	A	195	SER	0	-0.009	0.018	18.260	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	196	LYS	1	0.936	0.967	15.384	0.264	0.264	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.027	-0.011	13.485	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	198	GLY	0	-0.031	-0.019	14.067	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	199	THR	0	-0.020	-0.043	16.616	0.016	0.016	0.000	0.000	0.000	0.000
187	A	200	LEU	0	-0.011	0.001	8.626	0.015	0.015	0.000	0.000	0.000	0.000
188	A	201	SER	0	-0.010	-0.002	12.224	0.007	0.007	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.823	-0.909	13.530	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.039	-0.026	12.303	0.028	0.028	0.000	0.000	0.000	0.000
191	A	204	VAL	0	0.008	-0.003	8.720	0.017	0.017	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.881	-0.942	11.508	0.109	0.109	0.000	0.000	0.000	0.000
193	A	206	GLN	0	-0.098	-0.053	13.998	0.034	0.034	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.078	-0.026	11.009	0.013	0.013	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.045	-0.006	11.938	0.081	0.081	0.000	0.000	0.000	0.000
196	A	209	LEU	0	-0.076	-0.035	6.586	0.205	0.205	0.000	0.000	0.000	0.000
197	A	210	THR	0	0.032	0.004	7.536	-0.224	-0.224	0.000	0.000	0.000	0.000
198	A	211	ALA	0	0.100	0.052	6.813	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.969	-0.982	5.437	-0.471	-0.471	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.930	-0.970	2.743	2.691	3.873	0.282	-0.429	-1.035	-0.002
201	A	214	VAL	0	-0.040	-0.029	2.437	-4.732	-2.388	3.308	-2.787	-2.865	-0.031
202	A	215	MET	0	-0.028	-0.001	2.620	-3.653	-1.132	2.237	-0.986	-3.773	-0.004
203	A	216	THR	0	-0.017	-0.017	4.165	0.218	0.299	0.001	-0.019	-0.063	0.000
204	A	217	LEU	0	0.038	0.015	7.925	0.030	0.030	0.000	0.000	0.000	0.000
205	A	218	GLY	0	-0.016	-0.066	10.491	0.070	0.070	0.000	0.000	0.000	0.000
206	A	219	ASP	-1	-0.731	-0.899	13.282	-0.245	-0.245	0.000	0.000	0.000	0.000
207	A	220	GLN	0	0.033	0.007	15.683	0.057	0.057	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.013	0.008	18.534	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	222	ASN	0	-0.090	-0.038	19.534	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.725	-0.830	14.538	-0.332	-0.332	0.000	0.000	0.000	0.000
211	A	224	LEU	0	-0.004	0.000	14.420	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.037	-0.014	14.538	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	226	MET	0	0.016	0.006	11.454	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.062	0.017	9.877	-0.084	-0.084	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.934	0.958	9.683	0.164	0.164	0.000	0.000	0.000	0.000
216	A	229	TYR	0	-0.011	0.013	8.974	0.011	0.011	0.000	0.000	0.000	0.000
217	A	230	ALA	0	-0.007	-0.004	5.861	0.015	0.015	0.000	0.000	0.000	0.000
218	A	231	GLY	0	0.056	0.039	5.484	0.125	0.125	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.049	-0.034	2.257	0.464	-0.850	4.417	-0.718	-2.384	0.000
220	A	233	GLY	0	0.045	0.018	4.081	-0.232	-0.138	-0.001	-0.019	-0.074	0.000
221	A	234	VAL	0	-0.062	-0.019	6.176	0.115	0.115	0.000	0.000	0.000	0.000
222	A	235	ALA	0	0.025	0.019	9.019	0.005	0.005	0.000	0.000	0.000	0.000
223	A	236	MET	0	-0.106	-0.081	12.593	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	237	GLY	0	-0.004	-0.009	14.914	0.025	0.025	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.056	-0.038	18.694	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	239	ALA	0	-0.035	-0.014	19.152	0.017	0.017	0.000	0.000	0.000	0.000
227	A	240	ILE	0	-0.047	0.016	19.506	0.004	0.004	0.000	0.000	0.000	0.000
228	A	241	ASP	-1	-0.879	-0.964	19.461	-0.171	-0.171	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.920	-0.956	19.992	-0.145	-0.145	0.000	0.000	0.000	0.000
230	A	243	VAL	0	-0.063	-0.036	14.890	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.941	0.953	14.952	0.185	0.185	0.000	0.000	0.000	0.000
232	A	245	GLU	-1	-0.982	-0.981	15.139	-0.157	-0.157	0.000	0.000	0.000	0.000
233	A	246	ALA	0	-0.056	-0.027	14.001	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.041	-0.011	11.066	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	248	GLN	0	0.077	0.042	7.461	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	249	ALA	0	-0.036	-0.025	8.451	0.027	0.027	0.000	0.000	0.000	0.000
237	A	250	VAL	0	-0.017	-0.001	10.548	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.004	0.013	11.141	0.010	0.010	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.028	-0.009	13.704	0.010	0.010	0.000	0.000	0.000	0.000
240	A	253	THR	0	0.023	0.016	17.190	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	254	ASN	0	-0.093	-0.065	18.316	0.032	0.032	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.002	-0.002	20.439	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.798	-0.898	20.304	-0.173	-0.173	0.000	0.000	0.000	0.000
244	A	257	ASN	0	-0.030	-0.028	16.114	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	258	GLY	0	0.089	0.020	14.951	0.021	0.021	0.000	0.000	0.000	0.000
246	A	259	VAL	0	0.092	0.041	10.958	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	260	ALA	0	0.027	0.003	10.311	-0.062	-0.062	0.000	0.000	0.000	0.000
248	A	261	ALA	0	-0.115	-0.033	10.688	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.050	0.027	7.891	0.009	0.009	0.000	0.000	0.000	0.000
250	A	263	ILE	0	-0.067	-0.017	6.198	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	264	ARG	1	0.934	0.977	6.330	0.249	0.249	0.000	0.000	0.000	0.000

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