FMO DATABASE

FMODB ID: M3Q6Z

Calculation Name: 3MKR-A-Xray372

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: 2023-06-20

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	OptHSide
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	291
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4084301.477111
FMO2-HF: Nuclear repulsion	3967348.936287
FMO2-HF: Total energy	-116952.540824
FMO2-MP2: Total energy	-117291.181414

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.
-25.292	-23.77	24.479	-12.635	-13.364	0.151

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 : -0.837 / q_NPA : -0.923

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	-0.049	-0.032	1.848	-28.938	-28.172	10.518	-5.786	-5.498	0.063
4	A	20	PHE	0	0.020	0.014	2.361	-6.952	-5.206	0.684	-0.418	-2.012	0.002
5	A	21	ASP	-1	-0.866	-0.934	3.883	27.968	28.271	0.013	-0.063	-0.252	0.000
6	A	22	VAL	0	0.006	0.005	6.663	-2.967	-2.967	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.827	0.909	1.821	-128.017	-129.776	13.265	-6.337	-5.169	0.086
8	A	24	ASN	0	0.029	0.030	7.209	-7.323	-7.323	0.000	0.000	0.000	0.000
9	A	25	ALA	0	0.032	0.012	8.935	-3.257	-3.257	0.000	0.000	0.000	0.000
10	A	26	PHE	0	-0.052	-0.042	10.426	-3.057	-3.057	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.044	-0.059	7.164	-1.214	-1.214	0.000	0.000	0.000	0.000
12	A	28	ILE	0	0.009	0.016	12.468	-1.913	-1.913	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.015	0.019	14.916	-1.687	-1.687	0.000	0.000	0.000	0.000
14	A	30	SER	0	-0.015	-0.002	15.617	-1.080	-1.080	0.000	0.000	0.000	0.000
15	A	31	TYR	0	0.068	0.013	15.487	0.491	0.491	0.000	0.000	0.000	0.000
16	A	32	GLN	0	0.000	0.003	16.126	0.363	0.363	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.017	-0.005	13.197	-1.075	-1.075	0.000	0.000	0.000	0.000
18	A	34	CYS	0	-0.016	0.012	10.691	0.716	0.716	0.000	0.000	0.000	0.000
19	A	35	ILE	0	0.027	0.004	12.322	1.397	1.397	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.057	-0.022	14.697	-0.216	-0.216	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.846	-0.926	10.518	26.358	26.358	0.000	0.000	0.000	0.000
22	A	38	ALA	0	0.027	0.010	10.056	1.176	1.176	0.000	0.000	0.000	0.000
23	A	39	GLN	0	-0.067	-0.045	11.133	-0.539	-0.539	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.868	0.944	13.041	-18.580	-18.580	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.041	0.025	7.236	-1.063	-1.063	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.859	0.932	10.349	-22.532	-22.532	0.000	0.000	0.000	0.000
27	A	43	PRO	0	0.011	-0.008	9.768	1.970	1.970	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.026	-0.003	7.962	1.632	1.632	0.000	0.000	0.000	0.000
29	A	45	SER	0	0.070	0.017	8.916	0.499	0.499	0.000	0.000	0.000	0.000
30	A	46	PRO	0	-0.037	0.008	10.766	1.129	1.129	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.858	-0.933	9.218	24.620	24.620	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.871	0.922	4.157	-55.755	-55.431	0.000	-0.030	-0.293	0.000
33	A	49	ASP	-1	-0.874	-0.933	7.526	24.833	24.833	0.000	0.000	0.000	0.000
34	A	50	VAL	0	0.037	0.021	10.493	-1.042	-1.042	0.000	0.000	0.000	0.000
35	A	51	GLU	-1	-0.833	-0.910	5.093	66.261	66.403	-0.001	-0.001	-0.140	0.000
36	A	52	ARG	1	0.754	0.847	8.175	-25.543	-25.543	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.821	-0.893	8.829	21.122	21.122	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.036	-0.021	10.737	-2.040	-2.040	0.000	0.000	0.000	0.000
39	A	55	PHE	0	-0.001	-0.010	7.610	-1.397	-1.397	0.000	0.000	0.000	0.000
40	A	56	LEU	0	-0.008	0.014	11.153	-1.979	-1.979	0.000	0.000	0.000	0.000
41	A	57	TYR	0	-0.018	-0.062	13.469	-1.367	-1.367	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.851	0.925	11.673	-26.266	-26.266	0.000	0.000	0.000	0.000
43	A	59	ALA	0	0.015	0.003	14.117	-1.392	-1.392	0.000	0.000	0.000	0.000
44	A	60	TYR	0	0.013	-0.005	15.901	-1.482	-1.482	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.016	0.001	18.503	-1.228	-1.228	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.003	0.016	17.549	-0.944	-0.944	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.068	-0.028	19.578	-1.609	-1.609	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.919	0.956	21.990	-13.362	-13.362	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.852	0.932	22.597	-14.023	-14.023	0.000	0.000	0.000	0.000
50	A	66	TYR	0	0.053	0.005	23.183	0.142	0.142	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.020	0.020	24.867	0.157	0.157	0.000	0.000	0.000	0.000
52	A	68	VAL	0	0.044	0.024	21.344	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.001	0.003	19.813	0.275	0.275	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.071	-0.040	21.969	0.050	0.050	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.939	-0.957	25.105	11.376	11.376	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.912	-0.935	20.547	15.358	15.358	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.036	0.011	18.280	0.349	0.349	0.000	0.000	0.000	0.000
58	A	74	LYS	1	0.965	0.985	21.719	-13.776	-13.776	0.000	0.000	0.000	0.000
59	A	75	PRO	0	0.058	0.015	23.272	0.599	0.599	0.000	0.000	0.000	0.000
60	A	76	SER	0	-0.028	-0.004	23.412	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.074	-0.044	19.183	0.442	0.442	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.060	0.037	16.141	-0.490	-0.490	0.000	0.000	0.000	0.000
63	A	79	PRO	0	0.047	0.019	17.679	-0.425	-0.425	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.843	-0.932	13.012	21.024	21.024	0.000	0.000	0.000	0.000
65	A	81	LEU	0	0.015	-0.001	14.549	-0.194	-0.194	0.000	0.000	0.000	0.000
66	A	82	GLN	0	-0.042	-0.027	17.192	-1.017	-1.017	0.000	0.000	0.000	0.000
67	A	83	ALA	0	0.038	0.033	17.444	-0.704	-0.704	0.000	0.000	0.000	0.000
68	A	84	VAL	0	-0.001	-0.012	15.155	-0.586	-0.586	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.828	0.910	18.341	-13.498	-13.498	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.022	0.001	21.717	-0.747	-0.747	0.000	0.000	0.000	0.000
71	A	87	PHE	0	0.029	0.005	19.090	-0.657	-0.657	0.000	0.000	0.000	0.000
72	A	88	ALA	0	0.020	0.005	21.764	-0.566	-0.566	0.000	0.000	0.000	0.000
73	A	89	GLU	-1	-0.842	-0.905	23.324	10.827	10.827	0.000	0.000	0.000	0.000
74	A	90	TYR	0	-0.027	-0.043	25.394	-0.403	-0.403	0.000	0.000	0.000	0.000
75	A	91	LEU	0	-0.007	-0.002	22.441	-0.539	-0.539	0.000	0.000	0.000	0.000
76	A	92	ALA	0	-0.074	-0.021	26.454	-0.418	-0.418	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.051	-0.029	28.699	-0.529	-0.529	0.000	0.000	0.000	0.000
78	A	94	HIS	0	0.041	0.004	31.530	0.006	0.006	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.018	-0.005	33.334	0.020	0.020	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.885	0.924	30.270	-10.621	-10.621	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.871	0.939	29.168	-10.644	-10.644	0.000	0.000	0.000	0.000
82	A	98	ASP	-1	-0.838	-0.908	31.346	9.394	9.394	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.056	-0.040	33.573	0.007	0.007	0.000	0.000	0.000	0.000
84	A	100	ILE	0	-0.042	-0.015	26.960	0.072	0.072	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.047	0.032	28.870	0.332	0.332	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.006	0.021	29.919	0.055	0.055	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.862	-0.916	29.100	10.321	10.321	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.011	0.010	23.896	0.288	0.288	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.840	-0.903	27.397	10.838	10.838	0.000	0.000	0.000	0.000
90	A	106	ARG	1	0.762	0.868	29.887	-9.928	-9.928	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.935	-0.978	24.798	13.020	13.020	0.000	0.000	0.000	0.000
92	A	108	MET	0	-0.019	0.004	22.299	0.414	0.414	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.075	-0.034	26.612	-0.153	-0.153	0.000	0.000	0.000	0.000
94	A	110	ARG	1	0.854	0.924	29.789	-9.840	-9.840	0.000	0.000	0.000	0.000
95	A	111	SER	0	-0.016	-0.028	25.444	0.129	0.129	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.014	-0.014	25.177	-0.269	-0.269	0.000	0.000	0.000	0.000
97	A	113	ASP	-1	-0.802	-0.892	19.004	17.492	17.492	0.000	0.000	0.000	0.000
98	A	114	VAL	0	-0.031	-0.014	18.110	-0.172	-0.172	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.034	-0.022	15.187	0.772	0.772	0.000	0.000	0.000	0.000
100	A	116	ASN	0	0.004	0.018	14.157	3.011	3.011	0.000	0.000	0.000	0.000
101	A	117	THR	0	0.074	0.013	10.921	-0.730	-0.730	0.000	0.000	0.000	0.000
102	A	118	THR	0	-0.010	-0.004	12.046	0.162	0.162	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.011	0.002	13.653	-0.820	-0.820	0.000	0.000	0.000	0.000
104	A	120	LEU	0	0.023	0.037	16.308	-0.883	-0.883	0.000	0.000	0.000	0.000
105	A	121	LEU	0	0.021	0.014	12.221	-0.969	-0.969	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.069	-0.017	15.054	-1.013	-1.013	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.047	0.027	18.351	-0.893	-0.893	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.030	-0.002	19.153	-0.819	-0.819	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.056	-0.042	18.402	-0.468	-0.468	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.001	-0.007	21.012	-0.667	-0.667	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.027	-0.040	24.060	-0.430	-0.430	0.000	0.000	0.000	0.000
112	A	128	PHE	0	-0.043	-0.013	22.758	-0.601	-0.601	0.000	0.000	0.000	0.000
113	A	129	TYR	0	-0.037	-0.030	22.800	-0.646	-0.646	0.000	0.000	0.000	0.000
114	A	130	ASP	-1	-0.877	-0.908	26.933	10.078	10.078	0.000	0.000	0.000	0.000
115	A	131	GLN	0	-0.102	-0.054	28.835	-0.300	-0.300	0.000	0.000	0.000	0.000
116	A	132	ASN	0	0.020	0.017	28.700	-0.359	-0.359	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.044	0.004	26.672	0.407	0.407	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.888	-0.938	26.477	10.686	10.686	0.000	0.000	0.000	0.000
119	A	135	ALA	0	0.005	0.011	27.142	0.306	0.306	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.026	0.017	22.893	0.486	0.486	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.001	-0.001	22.304	0.689	0.689	0.000	0.000	0.000	0.000
122	A	138	ARG	1	0.910	0.957	23.062	-10.671	-10.671	0.000	0.000	0.000	0.000
123	A	139	THR	0	-0.003	-0.012	20.225	0.097	0.097	0.000	0.000	0.000	0.000
124	A	140	LEU	0	-0.004	-0.018	17.015	0.631	0.631	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.092	-0.030	18.741	0.696	0.696	0.000	0.000	0.000	0.000
126	A	142	GLN	0	-0.058	-0.035	20.404	-0.302	-0.302	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.015	0.000	16.149	0.427	0.427	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.933	-0.971	14.322	19.559	19.559	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.021	-0.020	9.455	1.680	1.680	0.000	0.000	0.000	0.000
130	A	146	LEU	0	0.099	0.030	8.884	-1.810	-1.810	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.732	-0.843	9.739	26.900	26.900	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.048	0.016	11.448	-1.597	-1.597	0.000	0.000	0.000	0.000
133	A	149	MET	0	0.019	0.049	13.920	-1.267	-1.267	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.048	0.027	13.796	-1.432	-1.432	0.000	0.000	0.000	0.000
135	A	151	MET	0	-0.027	-0.006	15.450	-1.045	-1.045	0.000	0.000	0.000	0.000
136	A	152	THR	0	-0.004	-0.021	17.347	-1.415	-1.415	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.017	-0.010	18.691	-1.041	-1.041	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.042	-0.020	18.935	-1.292	-1.292	0.000	0.000	0.000	0.000
139	A	155	ILE	0	-0.001	-0.005	21.219	-0.830	-0.830	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.011	-0.016	22.993	-0.747	-0.747	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.020	-0.017	23.231	-0.596	-0.596	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.926	0.985	25.611	-11.807	-11.807	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.061	-0.025	27.210	-0.422	-0.422	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.917	-0.949	29.356	9.612	9.612	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.806	0.902	29.101	-10.226	-10.226	0.000	0.000	0.000	0.000
146	A	162	LEU	0	0.062	0.023	26.918	0.393	0.393	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.848	-0.915	27.329	10.583	10.583	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.023	-0.032	26.643	0.230	0.230	0.000	0.000	0.000	0.000
149	A	165	ALA	0	0.058	0.034	23.615	0.484	0.484	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.919	0.960	22.763	-10.613	-10.613	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.891	0.953	23.348	-10.577	-10.577	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.764	-0.876	19.387	15.867	15.867	0.000	0.000	0.000	0.000
153	A	169	LEU	0	0.002	0.000	18.208	0.688	0.688	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.987	0.983	18.564	-11.502	-11.502	0.000	0.000	0.000	0.000
155	A	171	LYS	1	0.855	0.942	18.415	-15.639	-15.639	0.000	0.000	0.000	0.000
156	A	172	MET	0	-0.008	-0.007	14.160	0.833	0.833	0.000	0.000	0.000	0.000
157	A	173	GLN	0	-0.131	-0.067	14.871	0.393	0.393	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.960	-0.981	16.683	15.035	15.035	0.000	0.000	0.000	0.000
159	A	175	GLN	0	-0.101	-0.049	11.070	2.166	2.166	0.000	0.000	0.000	0.000
160	A	176	ASP	-1	-0.858	-0.951	8.671	30.651	30.651	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.845	-0.921	12.169	16.470	16.470	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.922	-0.939	11.884	18.442	18.442	0.000	0.000	0.000	0.000
163	A	179	ALA	0	-0.034	0.016	9.285	1.012	1.012	0.000	0.000	0.000	0.000
164	A	180	THR	0	-0.006	-0.042	9.853	-1.409	-1.409	0.000	0.000	0.000	0.000
165	A	181	LEU	0	-0.029	-0.007	9.161	-2.175	-2.175	0.000	0.000	0.000	0.000
166	A	182	THR	0	0.043	0.002	11.834	-1.341	-1.341	0.000	0.000	0.000	0.000
167	A	183	GLN	0	0.010	-0.001	14.136	-2.327	-2.327	0.000	0.000	0.000	0.000
168	A	184	LEU	0	-0.013	0.003	13.685	-1.504	-1.504	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.012	0.010	16.026	-1.209	-1.209	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.025	-0.031	17.818	-1.337	-1.337	0.000	0.000	0.000	0.000
171	A	187	ALA	0	0.032	0.029	19.683	-1.050	-1.050	0.000	0.000	0.000	0.000
172	A	188	TRP	0	-0.019	-0.008	16.102	-0.805	-0.805	0.000	0.000	0.000	0.000
173	A	189	VAL	0	0.006	0.000	22.015	-0.799	-0.799	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.081	-0.051	23.778	-0.768	-0.768	0.000	0.000	0.000	0.000
175	A	191	LEU	0	-0.007	-0.018	25.390	-0.572	-0.572	0.000	0.000	0.000	0.000
176	A	192	ALA	0	-0.017	-0.002	26.712	-0.453	-0.453	0.000	0.000	0.000	0.000
177	A	193	ALA	0	-0.100	-0.051	28.228	-0.409	-0.409	0.000	0.000	0.000	0.000
178	A	194	GLY	0	0.059	0.024	30.104	-0.405	-0.405	0.000	0.000	0.000	0.000
179	A	195	GLY	0	-0.021	-0.027	31.960	0.065	0.065	0.000	0.000	0.000	0.000
180	A	196	GLU	-1	-0.914	-0.968	32.297	9.359	9.359	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.852	0.927	27.714	-10.869	-10.869	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.023	0.040	27.703	0.412	0.412	0.000	0.000	0.000	0.000
183	A	199	GLN	0	0.005	0.006	28.298	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.835	-0.911	24.885	11.643	11.643	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.045	0.011	23.661	0.516	0.516	0.000	0.000	0.000	0.000
186	A	202	TYR	0	-0.075	-0.047	23.692	0.366	0.366	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.016	-0.007	23.929	0.033	0.033	0.000	0.000	0.000	0.000
188	A	204	ILE	0	0.030	0.043	17.855	0.299	0.299	0.000	0.000	0.000	0.000
189	A	205	PHE	0	-0.021	-0.029	19.526	0.694	0.694	0.000	0.000	0.000	0.000
190	A	206	GLN	0	-0.052	-0.027	20.995	-0.194	-0.194	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.793	-0.880	17.800	16.105	16.105	0.000	0.000	0.000	0.000
192	A	208	MET	0	-0.010	0.002	14.531	1.049	1.049	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.033	-0.020	17.325	0.540	0.540	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.897	-0.939	19.890	12.960	12.960	0.000	0.000	0.000	0.000
195	A	211	LYS	1	0.723	0.852	15.332	-16.346	-16.346	0.000	0.000	0.000	0.000
196	A	212	CYS	0	-0.047	-0.013	13.156	0.787	0.787	0.000	0.000	0.000	0.000
197	A	213	SER	0	0.026	0.006	15.815	-0.804	-0.804	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.068	0.035	18.899	0.450	0.450	0.000	0.000	0.000	0.000
199	A	215	THR	0	-0.028	-0.033	17.588	-0.990	-0.990	0.000	0.000	0.000	0.000
200	A	216	LEU	0	0.055	0.021	21.018	-0.317	-0.317	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.039	-0.008	17.664	-0.619	-0.619	0.000	0.000	0.000	0.000
202	A	218	LEU	0	0.029	0.009	17.305	-0.422	-0.422	0.000	0.000	0.000	0.000
203	A	219	LEU	0	-0.009	0.006	21.380	-0.486	-0.486	0.000	0.000	0.000	0.000
204	A	220	ASN	0	-0.036	-0.044	24.856	-0.927	-0.927	0.000	0.000	0.000	0.000
205	A	221	GLY	0	0.034	0.042	23.451	-0.371	-0.371	0.000	0.000	0.000	0.000
206	A	222	GLN	0	0.037	0.009	24.206	-0.133	-0.133	0.000	0.000	0.000	0.000
207	A	223	ALA	0	0.001	-0.004	26.408	-0.444	-0.444	0.000	0.000	0.000	0.000
208	A	224	ALA	0	-0.009	0.001	27.356	-0.435	-0.435	0.000	0.000	0.000	0.000
209	A	225	CYS	0	-0.041	-0.017	26.361	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	226	HIS	0	-0.026	-0.019	29.237	-0.384	-0.384	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.044	-0.032	32.154	-0.465	-0.465	0.000	0.000	0.000	0.000
212	A	228	ALA	0	-0.019	0.021	31.502	-0.258	-0.258	0.000	0.000	0.000	0.000
213	A	229	GLN	0	-0.009	0.014	32.212	-0.330	-0.330	0.000	0.000	0.000	0.000
214	A	230	GLY	0	0.026	0.005	35.611	0.012	0.012	0.000	0.000	0.000	0.000
215	A	231	ARG	1	0.808	0.901	32.179	-9.747	-9.747	0.000	0.000	0.000	0.000
216	A	232	TRP	0	0.065	0.002	36.055	0.236	0.236	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.855	-0.944	37.246	7.880	7.880	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.066	-0.019	34.011	0.048	0.048	0.000	0.000	0.000	0.000
219	A	235	ALA	0	0.001	0.000	32.625	0.299	0.299	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.820	-0.895	33.136	8.374	8.374	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.014	0.016	33.525	0.090	0.090	0.000	0.000	0.000	0.000
222	A	238	VAL	0	0.034	0.021	28.071	0.094	0.094	0.000	0.000	0.000	0.000
223	A	239	LEU	0	0.014	-0.001	29.827	0.255	0.255	0.000	0.000	0.000	0.000
224	A	240	GLN	0	-0.080	-0.039	31.801	0.047	0.047	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.786	-0.894	26.789	11.901	11.901	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.030	-0.021	27.922	0.262	0.262	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.029	-0.023	28.848	0.062	0.062	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.956	-0.977	31.928	9.344	9.344	0.000	0.000	0.000	0.000
229	A	245	LYS	1	0.706	0.861	24.592	-12.453	-12.453	0.000	0.000	0.000	0.000
230	A	246	ASP	-1	-0.935	-0.969	27.683	11.761	11.761	0.000	0.000	0.000	0.000
231	A	247	SER	0	-0.002	0.025	29.808	-0.173	-0.173	0.000	0.000	0.000	0.000
232	A	248	GLY	0	-0.001	-0.039	31.950	0.105	0.105	0.000	0.000	0.000	0.000
233	A	249	HIS	0	0.069	0.059	25.175	-0.099	-0.099	0.000	0.000	0.000	0.000
234	A	250	PRO	0	-0.054	-0.048	27.704	-0.260	-0.260	0.000	0.000	0.000	0.000
235	A	251	GLU	-1	-0.871	-0.941	25.770	11.798	11.798	0.000	0.000	0.000	0.000
236	A	252	THR	0	0.063	0.024	28.288	-0.289	-0.289	0.000	0.000	0.000	0.000
237	A	253	LEU	0	-0.005	0.004	30.476	-0.387	-0.387	0.000	0.000	0.000	0.000
238	A	254	ILE	0	-0.033	-0.008	31.137	-0.356	-0.356	0.000	0.000	0.000	0.000
239	A	255	ASN	0	0.009	-0.010	29.143	-0.514	-0.514	0.000	0.000	0.000	0.000
240	A	256	LEU	0	0.037	0.025	33.369	-0.261	-0.261	0.000	0.000	0.000	0.000
241	A	257	VAL	0	-0.062	-0.006	35.886	-0.361	-0.361	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.016	-0.011	35.808	-0.292	-0.292	0.000	0.000	0.000	0.000
243	A	259	LEU	0	0.023	0.001	35.316	-0.263	-0.263	0.000	0.000	0.000	0.000
244	A	260	SER	0	-0.036	-0.045	38.106	-0.244	-0.244	0.000	0.000	0.000	0.000
245	A	261	GLN	0	-0.024	-0.019	41.132	-0.125	-0.125	0.000	0.000	0.000	0.000
246	A	262	HIS	1	0.854	0.942	39.462	-8.101	-8.101	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.009	0.003	39.379	-0.111	-0.111	0.000	0.000	0.000	0.000
248	A	264	GLY	0	-0.023	0.002	43.312	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.802	0.896	41.635	-7.805	-7.805	0.000	0.000	0.000	0.000
250	A	266	PRO	0	0.033	0.022	45.969	-0.044	-0.044	0.000	0.000	0.000	0.000
251	A	267	PRO	0	0.062	0.035	46.833	0.164	0.164	0.000	0.000	0.000	0.000
252	A	268	GLU	-1	-0.887	-0.961	46.686	6.622	6.622	0.000	0.000	0.000	0.000
253	A	269	VAL	0	-0.051	-0.030	42.155	0.146	0.146	0.000	0.000	0.000	0.000
254	A	270	THR	0	0.026	0.014	41.766	0.202	0.202	0.000	0.000	0.000	0.000
255	A	271	ASN	0	0.027	0.008	41.769	0.277	0.277	0.000	0.000	0.000	0.000
256	A	272	ARG	1	0.954	0.989	41.962	-7.142	-7.142	0.000	0.000	0.000	0.000
257	A	273	TYR	0	0.030	0.017	37.513	0.155	0.155	0.000	0.000	0.000	0.000
258	A	274	LEU	0	0.006	0.017	38.126	0.228	0.228	0.000	0.000	0.000	0.000
259	A	275	SER	0	-0.068	-0.055	39.345	0.078	0.078	0.000	0.000	0.000	0.000
260	A	276	GLN	0	0.072	0.026	35.993	0.295	0.295	0.000	0.000	0.000	0.000
261	A	277	LEU	0	0.003	0.020	32.816	0.196	0.196	0.000	0.000	0.000	0.000
262	A	278	LYS	1	0.861	0.927	35.732	-7.534	-7.534	0.000	0.000	0.000	0.000
263	A	279	ASP	-1	-0.947	-0.968	38.004	8.021	8.021	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.023	0.017	32.789	0.088	0.088	0.000	0.000	0.000	0.000
265	A	281	HIS	0	-0.005	-0.006	28.930	0.325	0.325	0.000	0.000	0.000	0.000
266	A	282	ARG	1	0.977	0.995	33.793	-7.929	-7.929	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.032	-0.025	34.244	-0.177	-0.177	0.000	0.000	0.000	0.000
268	A	284	HIS	0	0.144	0.077	28.877	-0.199	-0.199	0.000	0.000	0.000	0.000
269	A	285	PRO	0	0.020	-0.002	29.944	-0.367	-0.367	0.000	0.000	0.000	0.000
270	A	286	PHE	0	0.123	0.061	33.102	-0.285	-0.285	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.025	-0.017	34.826	-0.359	-0.359	0.000	0.000	0.000	0.000
272	A	288	LYS	1	0.851	0.918	33.696	-9.814	-9.814	0.000	0.000	0.000	0.000
273	A	289	GLU	-1	-0.894	-0.943	34.718	8.886	8.886	0.000	0.000	0.000	0.000
274	A	290	TYR	0	-0.018	0.004	38.666	-0.214	-0.214	0.000	0.000	0.000	0.000
275	A	291	ARG	1	0.890	0.947	38.856	-8.264	-8.264	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.027	0.001	41.345	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	293	LYS	1	0.882	0.931	41.898	-7.571	-7.571	0.000	0.000	0.000	0.000
278	A	294	GLU	-1	-0.869	-0.944	44.487	6.983	6.983	0.000	0.000	0.000	0.000
279	A	295	ASN	0	-0.049	-0.035	45.969	-0.261	-0.261	0.000	0.000	0.000	0.000
280	A	296	ASP	-1	-0.903	-0.957	45.782	6.905	6.905	0.000	0.000	0.000	0.000
281	A	297	PHE	0	0.051	0.031	48.801	-0.148	-0.148	0.000	0.000	0.000	0.000
282	A	298	ASP	-1	-0.857	-0.928	50.511	6.077	6.077	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.847	0.925	49.301	-6.507	-6.507	0.000	0.000	0.000	0.000
284	A	300	LEU	0	-0.034	-0.029	50.247	-0.120	-0.120	0.000	0.000	0.000	0.000
285	A	301	VAL	0	-0.003	0.005	53.981	-0.135	-0.135	0.000	0.000	0.000	0.000
286	A	302	LEU	0	-0.026	-0.026	56.441	-0.132	-0.132	0.000	0.000	0.000	0.000
287	A	303	GLN	0	-0.053	-0.006	54.664	0.000	0.000	0.000	0.000	0.000	0.000
288	A	304	TYR	0	-0.040	-0.024	55.259	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	305	ALA	0	-0.044	-0.004	59.953	-0.097	-0.097	0.000	0.000	0.000	0.000
290	A	306	PRO	0	-0.015	-0.005	61.998	-0.035	-0.035	0.000	0.000	0.000	0.000
291	A	307	SER	0	-0.002	0.004	65.475	-0.003	-0.003	0.000	0.000	0.000	0.000

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