FMO DATABASE

FMODB ID: 43R9N

Calculation Name: 3MKR-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q27954

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	291
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4085723.444579
FMO2-HF: Nuclear repulsion	3968774.137749
FMO2-HF: Total energy	-116949.306829
FMO2-MP2: Total energy	-117288.157348

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:17:ASP )

Summations of interaction energy for fragment #1(A:17:ASP )

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.
-5.103	-18.49	40.998	-13.182	-14.427	0.16

Interaction energy analysis for fragmet #1(A:17:ASP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.833 / q_NPA : -0.918

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	19	LEU	0	-0.065	-0.037	1.677	-24.465	-34.577	23.838	-7.860	-5.865	0.074
4	A	20	PHE	0	0.014	0.008	2.194	-7.849	-8.210	2.224	1.211	-3.074	0.005
5	A	21	ASP	-1	-0.853	-0.917	3.703	25.732	26.154	0.035	-0.155	-0.302	0.001
6	A	22	VAL	0	-0.008	0.000	6.234	-3.291	-3.291	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.844	0.921	1.765	-124.661	-128.357	14.901	-6.363	-4.841	0.080
8	A	24	ASN	0	-0.001	-0.010	7.354	-8.051	-8.051	0.000	0.000	0.000	0.000
9	A	25	ALA	0	0.036	0.016	9.175	-3.521	-3.521	0.000	0.000	0.000	0.000
10	A	26	PHE	0	-0.067	-0.051	10.655	-3.129	-3.129	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.045	-0.063	7.893	-1.441	-1.441	0.000	0.000	0.000	0.000
12	A	28	ILE	0	0.013	0.022	12.955	-1.898	-1.898	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.020	0.021	15.347	-1.687	-1.687	0.000	0.000	0.000	0.000
14	A	30	SER	0	-0.038	-0.010	14.923	-1.308	-1.308	0.000	0.000	0.000	0.000
15	A	31	TYR	0	0.061	0.009	15.147	0.637	0.637	0.000	0.000	0.000	0.000
16	A	32	GLN	0	0.009	0.006	15.653	0.256	0.256	0.000	0.000	0.000	0.000
17	A	33	GLN	0	0.003	0.001	13.359	1.385	1.385	0.000	0.000	0.000	0.000
18	A	34	CYS	0	-0.001	0.024	10.307	0.667	0.667	0.000	0.000	0.000	0.000
19	A	35	ILE	0	0.006	-0.006	11.889	1.530	1.530	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.040	-0.025	14.327	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.912	-0.968	10.219	27.110	27.110	0.000	0.000	0.000	0.000
22	A	38	ALA	0	0.024	0.014	9.739	1.280	1.280	0.000	0.000	0.000	0.000
23	A	39	GLN	0	-0.033	-0.025	10.810	-0.221	-0.221	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.864	0.940	12.618	-18.766	-18.766	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.043	0.034	7.147	-1.138	-1.138	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.870	0.929	10.272	-22.619	-22.619	0.000	0.000	0.000	0.000
27	A	43	PRO	0	0.029	0.007	9.872	1.845	1.845	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.010	0.001	7.996	1.689	1.689	0.000	0.000	0.000	0.000
29	A	45	SER	0	0.038	0.002	9.043	1.264	1.264	0.000	0.000	0.000	0.000
30	A	46	PRO	0	-0.046	0.004	11.064	1.046	1.046	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.852	-0.936	9.460	25.192	25.192	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.966	0.986	4.062	-50.068	-49.856	0.000	-0.012	-0.200	0.000
33	A	49	ASP	-1	-0.943	-0.984	7.850	25.235	25.235	0.000	0.000	0.000	0.000
34	A	50	VAL	0	0.041	0.034	10.678	-0.994	-0.994	0.000	0.000	0.000	0.000
35	A	51	GLU	-1	-0.876	-0.959	4.702	67.216	67.364	0.000	-0.003	-0.145	0.000
36	A	52	ARG	1	0.858	0.943	8.068	-26.034	-26.034	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.870	-0.934	8.756	20.980	20.980	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.036	-0.025	10.693	-2.162	-2.162	0.000	0.000	0.000	0.000
39	A	55	PHE	0	-0.002	-0.012	7.340	-1.807	-1.807	0.000	0.000	0.000	0.000
40	A	56	LEU	0	0.006	0.019	10.901	-2.057	-2.057	0.000	0.000	0.000	0.000
41	A	57	TYR	0	-0.021	-0.066	13.199	-1.562	-1.562	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.864	0.948	11.509	-26.550	-26.550	0.000	0.000	0.000	0.000
43	A	59	ALA	0	0.022	0.006	13.813	-1.403	-1.403	0.000	0.000	0.000	0.000
44	A	60	TYR	0	0.026	0.000	15.681	-1.754	-1.754	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.016	-0.008	18.357	-1.263	-1.263	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.011	0.019	17.744	-0.946	-0.946	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.100	-0.046	19.386	-1.058	-1.058	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.915	0.949	21.836	-13.323	-13.323	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.903	0.965	22.217	-13.759	-13.759	0.000	0.000	0.000	0.000
50	A	66	TYR	0	0.064	0.008	23.156	0.159	0.159	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.014	0.015	24.650	0.156	0.156	0.000	0.000	0.000	0.000
52	A	68	VAL	0	0.053	0.032	21.027	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.012	0.008	19.651	0.275	0.275	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.075	-0.046	21.789	0.027	0.027	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.951	-0.971	24.971	11.426	11.426	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.932	-0.937	20.617	15.158	15.158	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.022	0.021	18.399	0.308	0.308	0.000	0.000	0.000	0.000
58	A	74	LYS	1	0.964	0.968	21.685	-13.624	-13.624	0.000	0.000	0.000	0.000
59	A	75	PRO	0	0.032	-0.006	23.348	0.565	0.565	0.000	0.000	0.000	0.000
60	A	76	SER	0	-0.023	-0.009	23.549	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.065	-0.024	19.315	0.553	0.553	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.072	0.044	16.342	-0.489	-0.489	0.000	0.000	0.000	0.000
63	A	79	PRO	0	0.060	0.016	17.368	-0.394	-0.394	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.868	-0.938	12.668	21.790	21.790	0.000	0.000	0.000	0.000
65	A	81	LEU	0	0.033	0.003	14.473	-0.284	-0.284	0.000	0.000	0.000	0.000
66	A	82	GLN	0	-0.063	-0.027	17.232	-1.216	-1.216	0.000	0.000	0.000	0.000
67	A	83	ALA	0	0.051	0.042	17.372	-0.707	-0.707	0.000	0.000	0.000	0.000
68	A	84	VAL	0	0.004	-0.007	15.337	-0.579	-0.579	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.882	0.948	18.455	-13.728	-13.728	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.023	-0.002	21.760	-0.693	-0.693	0.000	0.000	0.000	0.000
71	A	87	PHE	0	0.023	0.006	19.447	-0.654	-0.654	0.000	0.000	0.000	0.000
72	A	88	ALA	0	0.027	0.007	21.839	-0.585	-0.585	0.000	0.000	0.000	0.000
73	A	89	GLU	-1	-0.898	-0.945	23.491	10.498	10.498	0.000	0.000	0.000	0.000
74	A	90	TYR	0	0.024	0.008	25.575	-0.479	-0.479	0.000	0.000	0.000	0.000
75	A	91	LEU	0	-0.044	-0.025	22.768	-0.533	-0.533	0.000	0.000	0.000	0.000
76	A	92	ALA	0	-0.067	-0.017	26.772	-0.430	-0.430	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.036	-0.020	28.855	-0.551	-0.551	0.000	0.000	0.000	0.000
78	A	94	HIS	0	0.028	-0.010	31.775	0.033	0.033	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.034	-0.012	33.620	0.013	0.013	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.871	0.928	30.693	-10.541	-10.541	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.908	0.966	29.797	-10.646	-10.646	0.000	0.000	0.000	0.000
82	A	98	ASP	-1	-0.821	-0.901	31.484	9.384	9.384	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.078	-0.047	33.652	0.005	0.005	0.000	0.000	0.000	0.000
84	A	100	ILE	0	-0.029	-0.006	27.114	0.082	0.082	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.046	0.034	28.942	0.358	0.358	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.000	0.018	29.989	0.048	0.048	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.950	-0.978	28.539	10.652	10.652	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.012	0.007	23.759	0.318	0.318	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.857	-0.925	27.319	10.781	10.781	0.000	0.000	0.000	0.000
90	A	106	ARG	1	0.862	0.926	29.812	-9.743	-9.743	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.927	-0.974	24.722	12.987	12.987	0.000	0.000	0.000	0.000
92	A	108	MET	0	-0.011	0.007	21.949	0.383	0.383	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.079	-0.026	26.454	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	110	ARG	1	0.840	0.920	29.587	-9.987	-9.987	0.000	0.000	0.000	0.000
95	A	111	SER	0	-0.025	-0.037	25.052	0.146	0.146	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.013	-0.008	24.785	-0.272	-0.272	0.000	0.000	0.000	0.000
97	A	113	ASP	-1	-0.859	-0.923	18.678	17.600	17.600	0.000	0.000	0.000	0.000
98	A	114	VAL	0	0.017	0.008	17.613	-0.163	-0.163	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.026	-0.008	15.392	0.666	0.666	0.000	0.000	0.000	0.000
100	A	116	ASN	0	0.029	0.022	13.759	3.518	3.518	0.000	0.000	0.000	0.000
101	A	117	THR	0	0.078	0.010	11.301	-0.322	-0.322	0.000	0.000	0.000	0.000
102	A	118	THR	0	0.012	0.012	11.864	0.121	0.121	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.007	-0.005	13.596	-0.934	-0.934	0.000	0.000	0.000	0.000
104	A	120	LEU	0	0.019	0.041	16.179	-0.874	-0.874	0.000	0.000	0.000	0.000
105	A	121	LEU	0	0.028	0.015	12.031	-1.011	-1.011	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.070	-0.010	15.033	-1.102	-1.102	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.046	0.024	18.472	-0.939	-0.939	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.024	-0.001	19.276	-0.836	-0.836	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.037	-0.050	18.642	-0.486	-0.486	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.014	-0.011	21.246	-0.703	-0.703	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.021	-0.016	24.213	-0.454	-0.454	0.000	0.000	0.000	0.000
112	A	128	PHE	0	-0.051	-0.015	22.763	-0.610	-0.610	0.000	0.000	0.000	0.000
113	A	129	TYR	0	-0.042	-0.034	23.186	-0.381	-0.381	0.000	0.000	0.000	0.000
114	A	130	ASP	-1	-0.933	-0.964	27.240	9.970	9.970	0.000	0.000	0.000	0.000
115	A	131	GLN	0	-0.101	-0.051	29.106	-0.338	-0.338	0.000	0.000	0.000	0.000
116	A	132	ASN	0	0.037	0.027	28.923	-0.351	-0.351	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.047	0.001	26.884	0.435	0.435	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.879	-0.929	26.626	10.695	10.695	0.000	0.000	0.000	0.000
119	A	135	ALA	0	-0.034	-0.007	27.201	0.315	0.315	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.019	0.009	23.032	0.510	0.510	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.019	-0.001	22.381	0.713	0.713	0.000	0.000	0.000	0.000
122	A	138	ARG	1	0.914	0.958	23.083	-10.752	-10.752	0.000	0.000	0.000	0.000
123	A	139	THR	0	-0.017	-0.011	20.076	0.101	0.101	0.000	0.000	0.000	0.000
124	A	140	LEU	0	-0.007	-0.018	17.206	0.650	0.650	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.084	-0.024	18.688	0.736	0.736	0.000	0.000	0.000	0.000
126	A	142	GLN	0	-0.065	-0.038	20.218	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.025	-0.012	16.023	0.495	0.495	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.946	-0.977	13.995	20.210	20.210	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.005	-0.001	9.467	1.587	1.587	0.000	0.000	0.000	0.000
130	A	146	LEU	0	0.097	0.029	9.182	-1.883	-1.883	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.757	-0.869	10.003	25.566	25.566	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.053	0.008	11.691	-1.716	-1.716	0.000	0.000	0.000	0.000
133	A	149	MET	0	0.025	0.046	14.047	-1.198	-1.198	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.044	0.024	14.185	-1.437	-1.437	0.000	0.000	0.000	0.000
135	A	151	MET	0	-0.031	-0.009	15.733	-1.064	-1.064	0.000	0.000	0.000	0.000
136	A	152	THR	0	0.002	-0.002	17.648	-1.474	-1.474	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.026	-0.012	18.994	-1.074	-1.074	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.027	-0.018	19.156	-1.572	-1.572	0.000	0.000	0.000	0.000
139	A	155	ILE	0	0.010	0.001	21.609	-0.844	-0.844	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.007	-0.014	23.150	-0.768	-0.768	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.017	-0.022	23.112	-0.613	-0.613	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.928	0.987	25.993	-11.839	-11.839	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.063	-0.026	27.619	-0.427	-0.427	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.922	-0.947	29.735	9.523	9.523	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.809	0.890	29.433	-10.274	-10.274	0.000	0.000	0.000	0.000
146	A	162	LEU	0	0.072	0.025	27.257	0.402	0.402	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.837	-0.892	27.639	10.549	10.549	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.037	-0.046	26.813	0.246	0.246	0.000	0.000	0.000	0.000
149	A	165	ALA	0	0.055	0.033	23.872	0.497	0.497	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.910	0.955	23.037	-10.603	-10.603	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.902	0.955	23.583	-10.633	-10.633	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.803	-0.916	18.778	16.463	16.463	0.000	0.000	0.000	0.000
153	A	169	LEU	0	-0.004	0.004	18.431	0.675	0.675	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.978	0.973	18.795	-11.491	-11.491	0.000	0.000	0.000	0.000
155	A	171	LYS	1	0.914	0.991	18.481	-15.075	-15.075	0.000	0.000	0.000	0.000
156	A	172	MET	0	-0.017	-0.019	14.334	0.944	0.944	0.000	0.000	0.000	0.000
157	A	173	GLN	0	-0.057	-0.017	14.835	0.418	0.418	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.966	-0.983	16.619	15.052	15.052	0.000	0.000	0.000	0.000
159	A	175	GLN	0	-0.112	-0.053	10.596	2.777	2.777	0.000	0.000	0.000	0.000
160	A	176	ASP	-1	-0.886	-0.962	8.528	30.776	30.776	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.888	-0.958	12.101	16.550	16.550	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.905	-0.932	11.989	18.403	18.403	0.000	0.000	0.000	0.000
163	A	179	ALA	0	-0.022	0.017	9.437	1.052	1.052	0.000	0.000	0.000	0.000
164	A	180	THR	0	0.022	-0.008	9.471	-1.245	-1.245	0.000	0.000	0.000	0.000
165	A	181	LEU	0	-0.007	0.001	9.268	-1.963	-1.963	0.000	0.000	0.000	0.000
166	A	182	THR	0	0.023	0.004	12.372	-1.488	-1.488	0.000	0.000	0.000	0.000
167	A	183	GLN	0	0.024	0.015	14.295	-2.267	-2.267	0.000	0.000	0.000	0.000
168	A	184	LEU	0	-0.012	0.007	14.191	-1.522	-1.522	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.018	0.008	16.542	-1.192	-1.192	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.033	-0.040	18.300	-1.061	-1.061	0.000	0.000	0.000	0.000
171	A	187	ALA	0	0.032	0.038	20.106	-1.050	-1.050	0.000	0.000	0.000	0.000
172	A	188	TRP	0	-0.031	0.005	16.570	-0.846	-0.846	0.000	0.000	0.000	0.000
173	A	189	VAL	0	-0.011	-0.006	22.284	-0.804	-0.804	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.088	-0.072	24.010	-0.710	-0.710	0.000	0.000	0.000	0.000
175	A	191	LEU	0	0.002	-0.020	25.597	-0.577	-0.577	0.000	0.000	0.000	0.000
176	A	192	ALA	0	-0.032	-0.005	27.221	-0.465	-0.465	0.000	0.000	0.000	0.000
177	A	193	ALA	0	-0.107	-0.051	28.710	-0.417	-0.417	0.000	0.000	0.000	0.000
178	A	194	GLY	0	0.051	0.016	30.586	-0.415	-0.415	0.000	0.000	0.000	0.000
179	A	195	GLY	0	-0.022	-0.030	32.310	0.060	0.060	0.000	0.000	0.000	0.000
180	A	196	GLU	-1	-0.915	-0.973	32.299	9.342	9.342	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.914	0.973	27.836	-10.669	-10.669	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.010	0.034	27.802	0.403	0.403	0.000	0.000	0.000	0.000
183	A	199	GLN	0	0.029	0.024	28.313	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.881	-0.935	24.914	11.604	11.604	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.025	-0.005	23.729	0.528	0.528	0.000	0.000	0.000	0.000
186	A	202	TYR	0	-0.080	-0.045	23.691	0.357	0.357	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.010	-0.012	23.894	0.006	0.006	0.000	0.000	0.000	0.000
188	A	204	ILE	0	0.057	0.047	17.989	0.326	0.326	0.000	0.000	0.000	0.000
189	A	205	PHE	0	-0.039	-0.033	19.500	0.683	0.683	0.000	0.000	0.000	0.000
190	A	206	GLN	0	0.032	0.024	20.937	-0.136	-0.136	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.959	-0.977	17.698	15.836	15.836	0.000	0.000	0.000	0.000
192	A	208	MET	0	0.004	0.002	14.863	0.966	0.966	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.035	-0.019	17.232	0.558	0.558	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.936	-0.969	19.793	12.962	12.962	0.000	0.000	0.000	0.000
195	A	211	LYS	1	0.837	0.928	15.241	-15.495	-15.495	0.000	0.000	0.000	0.000
196	A	212	CYS	0	-0.033	-0.001	13.287	0.690	0.690	0.000	0.000	0.000	0.000
197	A	213	SER	0	0.009	-0.006	15.683	-0.710	-0.710	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.103	0.059	18.757	0.453	0.453	0.000	0.000	0.000	0.000
199	A	215	THR	0	-0.008	-0.014	17.840	-0.957	-0.957	0.000	0.000	0.000	0.000
200	A	216	LEU	0	0.057	0.021	21.075	-0.283	-0.283	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.039	-0.004	18.323	-0.596	-0.596	0.000	0.000	0.000	0.000
202	A	218	LEU	0	0.034	0.011	17.269	-0.420	-0.420	0.000	0.000	0.000	0.000
203	A	219	LEU	0	-0.010	0.004	21.548	-0.505	-0.505	0.000	0.000	0.000	0.000
204	A	220	ASN	0	-0.027	-0.042	25.085	-0.931	-0.931	0.000	0.000	0.000	0.000
205	A	221	GLY	0	0.032	0.040	23.815	-0.368	-0.368	0.000	0.000	0.000	0.000
206	A	222	GLN	0	0.047	0.009	23.911	0.069	0.069	0.000	0.000	0.000	0.000
207	A	223	ALA	0	0.008	-0.002	26.426	-0.455	-0.455	0.000	0.000	0.000	0.000
208	A	224	ALA	0	-0.011	-0.001	27.876	-0.433	-0.433	0.000	0.000	0.000	0.000
209	A	225	CYS	0	-0.045	-0.011	26.556	-0.233	-0.233	0.000	0.000	0.000	0.000
210	A	226	HIS	0	-0.008	-0.011	29.446	-0.455	-0.455	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.065	-0.039	32.178	-0.463	-0.463	0.000	0.000	0.000	0.000
212	A	228	ALA	0	-0.019	0.024	31.883	-0.252	-0.252	0.000	0.000	0.000	0.000
213	A	229	GLN	0	-0.008	0.007	32.082	-0.275	-0.275	0.000	0.000	0.000	0.000
214	A	230	GLY	0	0.030	0.011	35.752	0.005	0.005	0.000	0.000	0.000	0.000
215	A	231	ARG	1	0.806	0.895	32.069	-9.672	-9.672	0.000	0.000	0.000	0.000
216	A	232	TRP	0	0.072	0.005	36.009	0.228	0.228	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.893	-0.961	37.252	7.697	7.697	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.053	-0.010	33.911	0.047	0.047	0.000	0.000	0.000	0.000
219	A	235	ALA	0	-0.009	-0.006	32.559	0.297	0.297	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.924	-0.980	33.125	8.397	8.397	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.024	0.026	33.425	0.105	0.105	0.000	0.000	0.000	0.000
222	A	238	VAL	0	0.027	0.016	28.366	0.131	0.131	0.000	0.000	0.000	0.000
223	A	239	LEU	0	0.004	-0.006	29.819	0.260	0.260	0.000	0.000	0.000	0.000
224	A	240	GLN	0	-0.039	-0.012	31.941	0.053	0.053	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.895	-0.937	27.233	11.473	11.473	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.040	-0.033	28.061	0.270	0.270	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.029	-0.021	28.999	0.059	0.059	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.954	-0.976	31.760	9.316	9.316	0.000	0.000	0.000	0.000
229	A	245	LYS	1	0.749	0.866	23.467	-13.002	-13.002	0.000	0.000	0.000	0.000
230	A	246	ASP	-1	-0.951	-0.982	27.605	11.683	11.683	0.000	0.000	0.000	0.000
231	A	247	SER	0	0.004	0.026	29.710	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.010	-0.042	31.925	0.095	0.095	0.000	0.000	0.000	0.000
233	A	249	HIS	0	0.074	0.046	24.966	-0.143	-0.143	0.000	0.000	0.000	0.000
234	A	250	PRO	0	-0.048	-0.044	27.965	-0.293	-0.293	0.000	0.000	0.000	0.000
235	A	251	GLU	-1	-0.891	-0.948	26.342	11.742	11.742	0.000	0.000	0.000	0.000
236	A	252	THR	0	0.059	0.027	28.724	-0.268	-0.268	0.000	0.000	0.000	0.000
237	A	253	LEU	0	-0.008	0.017	30.970	-0.404	-0.404	0.000	0.000	0.000	0.000
238	A	254	ILE	0	-0.024	-0.005	31.864	-0.364	-0.364	0.000	0.000	0.000	0.000
239	A	255	ASN	0	0.032	0.002	29.996	-0.586	-0.586	0.000	0.000	0.000	0.000
240	A	256	LEU	0	0.032	0.020	33.986	-0.271	-0.271	0.000	0.000	0.000	0.000
241	A	257	VAL	0	-0.065	-0.006	36.443	-0.368	-0.368	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.020	-0.015	36.307	-0.304	-0.304	0.000	0.000	0.000	0.000
243	A	259	LEU	0	0.023	0.000	35.771	-0.256	-0.256	0.000	0.000	0.000	0.000
244	A	260	SER	0	-0.032	-0.038	38.540	-0.256	-0.256	0.000	0.000	0.000	0.000
245	A	261	GLN	0	-0.038	-0.023	41.573	-0.193	-0.193	0.000	0.000	0.000	0.000
246	A	262	HIS	1	0.850	0.938	39.762	-8.047	-8.047	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.004	0.010	39.459	-0.122	-0.122	0.000	0.000	0.000	0.000
248	A	264	GLY	0	-0.016	0.004	43.509	-0.141	-0.141	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.889	0.955	42.235	-7.626	-7.626	0.000	0.000	0.000	0.000
250	A	266	PRO	0	0.035	0.022	46.299	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	267	PRO	0	0.065	0.039	47.352	0.174	0.174	0.000	0.000	0.000	0.000
252	A	268	GLU	-1	-0.890	-0.967	47.251	6.562	6.562	0.000	0.000	0.000	0.000
253	A	269	VAL	0	-0.044	-0.022	42.681	0.146	0.146	0.000	0.000	0.000	0.000
254	A	270	THR	0	0.027	0.010	42.366	0.207	0.207	0.000	0.000	0.000	0.000
255	A	271	ASN	0	0.033	0.008	42.321	0.323	0.323	0.000	0.000	0.000	0.000
256	A	272	ARG	1	0.955	0.991	42.029	-7.130	-7.130	0.000	0.000	0.000	0.000
257	A	273	TYR	0	0.017	0.012	37.969	0.176	0.176	0.000	0.000	0.000	0.000
258	A	274	LEU	0	0.022	0.020	38.547	0.229	0.229	0.000	0.000	0.000	0.000
259	A	275	SER	0	-0.069	-0.052	39.791	0.085	0.085	0.000	0.000	0.000	0.000
260	A	276	GLN	0	0.057	0.015	36.543	0.317	0.317	0.000	0.000	0.000	0.000
261	A	277	LEU	0	0.002	0.021	33.528	0.205	0.205	0.000	0.000	0.000	0.000
262	A	278	LYS	1	0.881	0.933	36.059	-7.463	-7.463	0.000	0.000	0.000	0.000
263	A	279	ASP	-1	-0.945	-0.965	38.254	8.021	8.021	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.032	0.014	32.859	0.096	0.096	0.000	0.000	0.000	0.000
265	A	281	HIS	0	-0.005	-0.003	29.488	0.262	0.262	0.000	0.000	0.000	0.000
266	A	282	ARG	1	0.975	0.989	34.070	-7.901	-7.901	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.061	-0.037	34.700	-0.175	-0.175	0.000	0.000	0.000	0.000
268	A	284	HIS	0	0.148	0.069	29.215	-0.191	-0.191	0.000	0.000	0.000	0.000
269	A	285	PRO	0	0.012	-0.006	30.434	-0.365	-0.365	0.000	0.000	0.000	0.000
270	A	286	PHE	0	0.120	0.062	33.638	-0.292	-0.292	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.020	-0.009	35.377	-0.352	-0.352	0.000	0.000	0.000	0.000
272	A	288	LYS	1	0.864	0.921	34.077	-9.701	-9.701	0.000	0.000	0.000	0.000
273	A	289	GLU	-1	-0.900	-0.946	35.293	8.780	8.780	0.000	0.000	0.000	0.000
274	A	290	TYR	0	-0.027	0.003	39.170	-0.258	-0.258	0.000	0.000	0.000	0.000
275	A	291	ARG	1	0.903	0.951	39.673	-8.209	-8.209	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.043	-0.015	41.843	-0.197	-0.197	0.000	0.000	0.000	0.000
277	A	293	LYS	1	0.949	0.973	41.642	-7.820	-7.820	0.000	0.000	0.000	0.000
278	A	294	GLU	-1	-0.897	-0.953	44.997	6.916	6.916	0.000	0.000	0.000	0.000
279	A	295	ASN	0	0.009	0.006	45.659	-0.264	-0.264	0.000	0.000	0.000	0.000
280	A	296	ASP	-1	-0.961	-1.003	46.100	6.874	6.874	0.000	0.000	0.000	0.000
281	A	297	PHE	0	0.043	0.032	49.261	-0.154	-0.154	0.000	0.000	0.000	0.000
282	A	298	ASP	-1	-0.860	-0.930	51.017	6.120	6.120	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.868	0.938	49.007	-6.585	-6.585	0.000	0.000	0.000	0.000
284	A	300	LEU	0	-0.043	-0.031	50.621	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	301	VAL	0	-0.010	0.007	54.453	-0.133	-0.133	0.000	0.000	0.000	0.000
286	A	302	LEU	0	-0.019	-0.025	56.773	-0.127	-0.127	0.000	0.000	0.000	0.000
287	A	303	GLN	0	-0.070	-0.011	55.544	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	304	TYR	0	-0.066	-0.038	55.741	-0.086	-0.086	0.000	0.000	0.000	0.000
289	A	305	ALA	0	-0.054	-0.017	60.430	-0.093	-0.093	0.000	0.000	0.000	0.000
290	A	306	PRO	0	-0.061	-0.029	62.491	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	307	SER	-1	-0.929	-0.952	65.963	4.791	4.791	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASP )