FMO DATABASE

FMODB ID: 5394Z

Calculation Name: 5DL6-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DL6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	400
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6854321.60488
FMO2-HF: Nuclear repulsion	6696537.270895
FMO2-HF: Total energy	-157784.333985
FMO2-MP2: Total energy	-158249.3965

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:-1:ACE )

Summations of interaction energy for fragment #1(A:-1:ACE )

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.
1.185	1.925	-0.004	-0.275	-0.462	0

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.030

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].
3	A	1	GLY	0	0.091	0.072	3.840	1.161	1.901	-0.004	-0.275	-0.462
4	A	2	SER	0	0.007	0.014	5.755	0.364	0.364	0.000	0.000	0.000
5	A	3	PHE	0	-0.036	-0.002	9.032	0.208	0.208	0.000	0.000	0.000
6	A	4	ILE	0	0.051	0.009	7.726	0.237	0.237	0.000	0.000	0.000
7	A	5	ASP	-1	-0.930	-0.973	7.718	-0.175	-0.175	0.000	0.000	0.000
8	A	6	ASN	0	-0.085	-0.066	10.731	0.063	0.063	0.000	0.000	0.000
9	A	7	SER	0	-0.071	-0.006	13.355	0.039	0.039	0.000	0.000	0.000
10	A	8	SER	0	-0.004	0.005	15.291	0.040	0.040	0.000	0.000	0.000
11	A	9	VAL	0	-0.010	-0.021	17.967	-0.014	-0.014	0.000	0.000	0.000
12	A	10	GLU	-1	-0.909	-0.953	20.780	-0.079	-0.079	0.000	0.000	0.000
13	A	11	LEU	0	-0.012	-0.011	24.646	-0.006	-0.006	0.000	0.000	0.000
14	A	12	THR	0	-0.025	-0.006	27.453	0.005	0.005	0.000	0.000	0.000
15	A	13	THR	0	-0.036	-0.007	31.013	-0.001	-0.001	0.000	0.000	0.000
16	A	14	ARG	1	0.804	0.880	33.882	0.056	0.056	0.000	0.000	0.000
17	A	15	ASN	0	-0.005	0.025	37.325	0.000	0.000	0.000	0.000	0.000
18	A	16	PHE	0	-0.047	-0.031	40.751	0.001	0.001	0.000	0.000	0.000
19	A	17	TYR	0	0.061	0.040	43.185	0.001	0.001	0.000	0.000	0.000
20	A	18	PHE	0	-0.055	-0.038	46.731	-0.001	-0.001	0.000	0.000	0.000
21	A	19	ASP	-1	-0.888	-0.949	48.649	-0.025	-0.025	0.000	0.000	0.000
22	A	20	ARG	1	0.844	0.897	51.136	0.033	0.033	0.000	0.000	0.000
23	A	21	ASP	-1	-0.831	-0.907	54.569	-0.022	-0.022	0.000	0.000	0.000
24	A	22	TYR	0	-0.042	-0.035	55.928	-0.001	-0.001	0.000	0.000	0.000
25	A	23	GLN	0	0.018	0.011	61.288	0.000	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.917	-0.972	65.047	-0.018	-0.018	0.000	0.000	0.000
27	A	25	GLN	0	-0.104	-0.043	64.492	0.000	0.000	0.000	0.000	0.000
28	A	26	SER	0	0.038	0.010	64.275	0.000	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.035	-0.014	63.467	0.000	0.000	0.000	0.000	0.000
30	A	28	TYR	0	-0.002	-0.019	59.213	-0.001	-0.001	0.000	0.000	0.000
31	A	29	PRO	0	0.023	0.034	58.572	0.001	0.001	0.000	0.000	0.000
32	A	30	ALA	0	0.023	0.011	56.322	-0.001	-0.001	0.000	0.000	0.000
33	A	31	ALA	0	-0.006	0.012	52.220	0.000	0.000	0.000	0.000	0.000
34	A	32	LYS	1	0.950	0.959	51.607	0.023	0.023	0.000	0.000	0.000
35	A	33	ASP	-1	-0.794	-0.821	46.662	-0.037	-0.037	0.000	0.000	0.000
36	A	34	TRP	0	-0.017	-0.022	45.095	0.001	0.001	0.000	0.000	0.000
37	A	35	THR	0	0.026	0.011	41.834	-0.001	-0.001	0.000	0.000	0.000
38	A	36	GLN	0	0.073	0.039	37.367	0.002	0.002	0.000	0.000	0.000
39	A	37	GLY	0	0.003	-0.009	36.488	-0.002	-0.002	0.000	0.000	0.000
40	A	38	PHE	0	-0.019	-0.017	31.122	0.002	0.002	0.000	0.000	0.000
41	A	39	ILE	0	-0.025	-0.006	29.345	-0.004	-0.004	0.000	0.000	0.000
42	A	40	LEU	0	0.013	0.005	23.118	0.002	0.002	0.000	0.000	0.000
43	A	41	LYS	1	0.943	0.966	24.396	0.094	0.094	0.000	0.000	0.000
44	A	42	ALA	0	0.030	0.018	18.891	0.003	0.003	0.000	0.000	0.000
45	A	43	ASN	0	-0.017	-0.007	19.403	-0.010	-0.010	0.000	0.000	0.000
46	A	44	SER	0	0.020	0.031	13.734	0.023	0.023	0.000	0.000	0.000
47	A	45	GLY	0	-0.007	-0.002	13.362	0.048	0.048	0.000	0.000	0.000
48	A	46	TYR	0	-0.090	-0.062	13.507	-0.007	-0.007	0.000	0.000	0.000
49	A	47	THR	0	0.064	0.019	9.678	-0.006	-0.006	0.000	0.000	0.000
50	A	48	GLU	-1	-0.867	-0.926	6.980	-1.121	-1.121	0.000	0.000	0.000
51	A	49	GLY	0	0.026	0.004	10.544	-0.040	-0.040	0.000	0.000	0.000
52	A	50	THR	0	-0.038	-0.027	13.336	0.029	0.029	0.000	0.000	0.000
53	A	51	ILE	0	-0.036	-0.015	16.584	0.031	0.031	0.000	0.000	0.000
54	A	52	GLY	0	0.029	0.043	14.503	-0.052	-0.052	0.000	0.000	0.000
55	A	53	PHE	0	-0.028	-0.041	13.926	0.078	0.078	0.000	0.000	0.000
56	A	54	GLY	0	0.040	0.012	13.923	-0.076	-0.076	0.000	0.000	0.000
57	A	55	LEU	0	-0.051	-0.045	15.853	0.032	0.032	0.000	0.000	0.000
58	A	56	ASP	-1	-0.748	-0.867	17.767	-0.225	-0.225	0.000	0.000	0.000
59	A	57	VAL	0	0.003	-0.001	19.914	0.007	0.007	0.000	0.000	0.000
60	A	58	LEU	0	-0.031	-0.006	22.487	0.008	0.008	0.000	0.000	0.000
61	A	59	ALA	0	0.018	0.007	25.802	0.001	0.001	0.000	0.000	0.000
62	A	60	THR	0	-0.021	-0.019	27.442	0.004	0.004	0.000	0.000	0.000
63	A	61	ALA	0	0.020	0.011	31.046	0.001	0.001	0.000	0.000	0.000
64	A	62	GLY	0	-0.006	0.014	33.821	0.001	0.001	0.000	0.000	0.000
65	A	63	PHE	0	-0.012	-0.019	34.957	0.000	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.835	0.907	40.027	0.033	0.033	0.000	0.000	0.000
67	A	65	LEU	0	-0.095	-0.039	41.993	0.000	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.918	-0.962	45.617	-0.023	-0.023	0.000	0.000	0.000
69	A	67	ALA	0	-0.026	-0.038	47.982	-0.001	-0.001	0.000	0.000	0.000
70	A	68	ASP	-1	-0.850	-0.894	50.137	-0.024	-0.024	0.000	0.000	0.000
71	A	69	ALA	0	-0.023	-0.032	52.531	-0.001	-0.001	0.000	0.000	0.000
72	A	70	GLU	-1	-0.995	-0.995	53.545	-0.023	-0.023	0.000	0.000	0.000
73	A	71	HIS	0	-0.025	-0.005	53.747	0.000	0.000	0.000	0.000	0.000
74	A	72	GLY	0	0.040	0.014	50.902	-0.001	-0.001	0.000	0.000	0.000
75	A	73	GLY	0	-0.063	-0.040	48.983	0.000	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.010	-0.036	47.191	-0.001	-0.001	0.000	0.000	0.000
77	A	75	GLY	0	-0.038	-0.045	44.736	-0.001	-0.001	0.000	0.000	0.000
78	A	76	ASN	0	-0.025	-0.036	42.306	-0.005	-0.005	0.000	0.000	0.000
79	A	77	LEU	0	0.007	0.012	41.697	-0.002	-0.002	0.000	0.000	0.000
80	A	78	PRO	0	0.022	0.035	41.012	0.001	0.001	0.000	0.000	0.000
81	A	79	ARG	1	0.972	0.971	44.051	0.037	0.037	0.000	0.000	0.000
82	A	80	ASP	-1	-0.854	-0.904	47.208	-0.037	-0.037	0.000	0.000	0.000
83	A	81	THR	0	-0.002	-0.013	47.486	0.002	0.002	0.000	0.000	0.000
84	A	82	ARG	1	0.866	0.945	50.139	0.033	0.033	0.000	0.000	0.000
85	A	83	THR	0	-0.014	-0.027	50.882	0.001	0.001	0.000	0.000	0.000
86	A	84	ASN	0	-0.014	-0.011	51.462	0.000	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.880	-0.915	48.714	-0.031	-0.031	0.000	0.000	0.000
88	A	86	PRO	0	0.009	-0.013	47.495	-0.002	-0.002	0.000	0.000	0.000
89	A	87	ALA	0	-0.005	0.002	42.782	0.001	0.001	0.000	0.000	0.000
90	A	88	ASP	-1	-0.821	-0.908	43.303	-0.033	-0.033	0.000	0.000	0.000
91	A	89	SER	0	-0.110	-0.061	38.534	-0.001	-0.001	0.000	0.000	0.000
92	A	90	TYR	0	-0.015	-0.019	37.657	-0.001	-0.001	0.000	0.000	0.000
93	A	91	GLY	0	0.051	0.014	33.413	0.000	0.000	0.000	0.000	0.000
94	A	92	GLH	0	-0.118	-0.037	32.142	-0.005	-0.005	0.000	0.000	0.000
95	A	93	ILE	0	0.025	0.001	25.372	-0.001	-0.001	0.000	0.000	0.000
96	A	94	GLY	0	-0.044	-0.008	27.506	0.000	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.002	-0.018	21.742	-0.009	-0.009	0.000	0.000	0.000
98	A	96	THR	0	-0.083	-0.078	22.909	0.014	0.014	0.000	0.000	0.000
99	A	97	ALA	0	0.030	0.032	20.242	-0.025	-0.025	0.000	0.000	0.000
100	A	98	LYS	1	0.821	0.911	17.796	0.316	0.316	0.000	0.000	0.000
101	A	99	ALA	0	0.009	0.004	18.702	-0.039	-0.039	0.000	0.000	0.000
102	A	100	LYS	1	0.963	0.973	19.097	0.235	0.235	0.000	0.000	0.000
103	A	101	MET	0	0.016	0.022	19.062	-0.022	-0.022	0.000	0.000	0.000
104	A	102	SER	0	-0.065	-0.059	21.095	0.014	0.014	0.000	0.000	0.000
105	A	103	GLN	0	-0.108	-0.067	22.459	-0.009	-0.009	0.000	0.000	0.000
106	A	104	THR	0	0.076	0.084	24.384	0.016	0.016	0.000	0.000	0.000
107	A	105	GLU	-1	-0.858	-0.910	22.342	-0.211	-0.211	0.000	0.000	0.000
108	A	106	LEU	0	-0.009	0.006	23.578	0.019	0.019	0.000	0.000	0.000
109	A	107	ARG	1	0.810	0.887	22.986	0.158	0.158	0.000	0.000	0.000
110	A	108	ILE	0	0.038	0.007	24.597	0.016	0.016	0.000	0.000	0.000
111	A	109	GLY	0	0.006	0.017	25.008	-0.014	-0.014	0.000	0.000	0.000
112	A	110	THR	0	0.004	0.004	26.858	0.011	0.011	0.000	0.000	0.000
113	A	111	LEU	0	-0.042	-0.002	27.725	-0.009	-0.009	0.000	0.000	0.000
114	A	112	MET	0	0.023	-0.004	30.030	0.007	0.007	0.000	0.000	0.000
115	A	113	PRO	0	-0.020	0.019	32.386	0.000	0.000	0.000	0.000	0.000
116	A	114	MET	0	0.046	0.004	34.508	0.005	0.005	0.000	0.000	0.000
117	A	115	ASN	0	-0.051	0.000	36.274	0.003	0.003	0.000	0.000	0.000
118	A	116	PRO	0	-0.008	-0.026	38.629	0.002	0.002	0.000	0.000	0.000
119	A	117	VAL	0	-0.005	-0.007	41.201	0.003	0.003	0.000	0.000	0.000
120	A	118	LEU	0	-0.011	0.006	38.239	0.001	0.001	0.000	0.000	0.000
121	A	119	VAL	0	0.003	-0.003	38.290	-0.003	-0.003	0.000	0.000	0.000
122	A	120	ALA	0	0.010	0.025	35.246	0.002	0.002	0.000	0.000	0.000
123	A	121	SER	0	-0.070	-0.110	37.255	0.001	0.001	0.000	0.000	0.000
124	A	122	PRO	0	0.004	-0.005	37.061	-0.001	-0.001	0.000	0.000	0.000
125	A	123	ALA	0	-0.018	0.009	38.314	0.002	0.002	0.000	0.000	0.000
126	A	124	ARG	1	0.870	0.939	40.484	0.047	0.047	0.000	0.000	0.000
127	A	125	LEU	0	-0.009	0.010	37.902	-0.003	-0.003	0.000	0.000	0.000
128	A	126	LEU	0	0.000	-0.008	34.479	-0.003	-0.003	0.000	0.000	0.000
129	A	127	PRO	0	-0.007	0.005	32.482	0.002	0.002	0.000	0.000	0.000
130	A	128	GLN	0	0.012	0.028	35.573	0.000	0.000	0.000	0.000	0.000
131	A	129	THR	0	-0.033	-0.025	31.586	-0.005	-0.005	0.000	0.000	0.000
132	A	130	TYR	0	0.041	0.010	33.450	0.005	0.005	0.000	0.000	0.000
133	A	131	ARG	1	0.880	0.937	30.905	0.093	0.093	0.000	0.000	0.000
134	A	132	GLY	0	0.022	0.009	30.605	0.008	0.008	0.000	0.000	0.000
135	A	133	ILE	0	0.014	0.017	28.525	-0.012	-0.012	0.000	0.000	0.000
136	A	134	SER	0	-0.020	-0.008	28.837	0.008	0.008	0.000	0.000	0.000
137	A	135	LEU	0	0.009	0.001	27.636	-0.010	-0.010	0.000	0.000	0.000
138	A	136	THR	0	-0.052	-0.029	27.383	0.009	0.009	0.000	0.000	0.000
139	A	137	SER	0	-0.051	-0.105	28.071	-0.007	-0.007	0.000	0.000	0.000
140	A	138	LYS	1	0.972	0.998	28.342	0.100	0.100	0.000	0.000	0.000
141	A	139	ASP	-1	-0.762	-0.835	26.761	-0.112	-0.112	0.000	0.000	0.000
142	A	140	ILE	0	-0.030	0.005	29.912	0.005	0.005	0.000	0.000	0.000
143	A	141	LYS	1	0.965	0.958	33.565	0.057	0.057	0.000	0.000	0.000
144	A	142	ASP	-1	-0.892	-0.939	35.179	-0.046	-0.046	0.000	0.000	0.000
145	A	143	PHE	0	-0.049	-0.025	35.820	0.002	0.002	0.000	0.000	0.000
146	A	144	ASP	-1	-0.946	-0.951	33.499	-0.086	-0.086	0.000	0.000	0.000
147	A	145	LEU	0	-0.003	-0.004	33.268	0.004	0.004	0.000	0.000	0.000
148	A	146	GLN	0	0.030	-0.003	32.611	-0.008	-0.008	0.000	0.000	0.000
149	A	147	ALA	0	0.005	0.000	33.006	0.007	0.007	0.000	0.000	0.000
150	A	148	ALA	0	0.002	-0.012	32.938	-0.008	-0.008	0.000	0.000	0.000
151	A	149	TYR	0	0.015	0.020	33.701	0.006	0.006	0.000	0.000	0.000
152	A	150	LEU	0	-0.033	-0.027	33.817	-0.007	-0.007	0.000	0.000	0.000
153	A	151	ASP	-1	-0.757	-0.888	34.841	-0.087	-0.087	0.000	0.000	0.000
154	A	152	LYS	1	0.869	0.940	35.682	0.078	0.078	0.000	0.000	0.000
155	A	153	VAL	0	0.029	0.015	36.388	-0.004	-0.004	0.000	0.000	0.000
156	A	154	ASN	0	-0.043	0.002	34.397	0.005	0.005	0.000	0.000	0.000
157	A	155	HIS	0	0.067	0.017	36.944	-0.002	-0.002	0.000	0.000	0.000
158	A	156	ARG	1	0.908	0.951	37.834	0.049	0.049	0.000	0.000	0.000
159	A	157	ASP	-1	-0.909	-0.935	39.040	-0.049	-0.049	0.000	0.000	0.000
160	A	158	SER	0	-0.028	-0.025	39.392	0.003	0.003	0.000	0.000	0.000
161	A	159	THR	0	0.071	0.019	35.678	-0.002	-0.002	0.000	0.000	0.000
162	A	160	ASN	0	-0.065	-0.026	35.479	-0.003	-0.003	0.000	0.000	0.000
163	A	161	TYR	0	-0.013	0.002	30.441	0.001	0.001	0.000	0.000	0.000
164	A	162	GLU	-1	-0.924	-0.962	36.759	-0.054	-0.054	0.000	0.000	0.000
165	A	163	LYS	1	0.884	0.933	39.641	0.052	0.052	0.000	0.000	0.000
166	A	164	ILE	0	0.015	0.024	38.710	0.002	0.002	0.000	0.000	0.000
167	A	165	LYS	1	0.973	0.976	42.721	0.050	0.050	0.000	0.000	0.000
168	A	166	ILE	0	0.013	0.024	46.346	-0.001	-0.001	0.000	0.000	0.000
169	A	167	SER	0	-0.005	-0.013	48.901	0.002	0.002	0.000	0.000	0.000
170	A	168	GLY	0	0.042	0.021	50.857	0.001	0.001	0.000	0.000	0.000
171	A	169	VAL	0	0.011	0.005	52.886	0.001	0.001	0.000	0.000	0.000
172	A	170	ASN	0	-0.026	-0.025	55.331	0.000	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.016	0.017	58.245	0.001	0.001	0.000	0.000	0.000
174	A	172	ARG	1	0.729	0.859	54.819	0.033	0.033	0.000	0.000	0.000
175	A	173	PHE	0	0.048	0.020	54.448	0.000	0.000	0.000	0.000	0.000
176	A	174	LYS	1	0.948	0.990	55.741	0.034	0.034	0.000	0.000	0.000
177	A	175	GLY	0	-0.004	0.011	52.521	-0.001	-0.001	0.000	0.000	0.000
178	A	176	ALA	0	-0.011	-0.034	50.999	0.001	0.001	0.000	0.000	0.000
179	A	177	GLU	-1	-0.937	-0.974	46.381	-0.050	-0.050	0.000	0.000	0.000
180	A	178	THR	0	-0.017	-0.015	43.233	0.001	0.001	0.000	0.000	0.000
181	A	179	ASP	-1	-0.875	-0.940	42.823	-0.058	-0.058	0.000	0.000	0.000
182	A	180	GLY	0	-0.040	-0.026	40.272	-0.005	-0.005	0.000	0.000	0.000
183	A	181	LEU	0	-0.039	-0.004	39.155	0.004	0.004	0.000	0.000	0.000
184	A	182	TYR	0	0.044	0.026	38.418	-0.005	-0.005	0.000	0.000	0.000
185	A	183	TYR	0	-0.013	-0.012	33.890	0.004	0.004	0.000	0.000	0.000
186	A	184	LEU	0	0.002	-0.020	37.813	-0.004	-0.004	0.000	0.000	0.000
187	A	185	GLY	0	0.045	0.022	37.904	0.005	0.005	0.000	0.000	0.000
188	A	186	GLY	0	-0.004	0.002	37.294	-0.006	-0.006	0.000	0.000	0.000
189	A	187	ASN	0	-0.117	-0.081	37.663	0.004	0.004	0.000	0.000	0.000
190	A	188	TYR	0	0.067	0.049	38.327	-0.002	-0.002	0.000	0.000	0.000
191	A	189	GLN	0	-0.010	-0.018	39.089	0.003	0.003	0.000	0.000	0.000
192	A	190	PHE	0	-0.025	0.008	41.134	0.001	0.001	0.000	0.000	0.000
193	A	191	ASN	0	0.037	-0.001	44.584	0.001	0.001	0.000	0.000	0.000
194	A	192	PRO	0	0.052	0.017	43.067	-0.001	-0.001	0.000	0.000	0.000
195	A	193	ALA	0	-0.039	0.001	44.091	-0.001	-0.001	0.000	0.000	0.000
196	A	194	LEU	0	-0.005	-0.003	46.544	0.000	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.969	0.995	40.085	0.050	0.050	0.000	0.000	0.000
198	A	196	LEU	0	-0.002	-0.002	43.722	0.001	0.001	0.000	0.000	0.000
199	A	197	THR	0	-0.059	-0.050	41.770	-0.003	-0.003	0.000	0.000	0.000
200	A	198	ALA	0	0.009	0.012	42.503	0.003	0.003	0.000	0.000	0.000
201	A	199	PHE	0	-0.023	-0.013	37.853	-0.004	-0.004	0.000	0.000	0.000
202	A	200	TYR	0	0.005	0.008	42.354	0.004	0.004	0.000	0.000	0.000
203	A	201	MET	0	0.000	0.005	41.961	-0.005	-0.005	0.000	0.000	0.000
204	A	202	ASH	0	-0.121	-0.078	43.107	0.003	0.003	0.000	0.000	0.000
205	A	203	VAL	0	0.009	-0.018	43.529	-0.004	-0.004	0.000	0.000	0.000
206	A	204	ASP	-1	-0.851	-0.918	44.685	-0.050	-0.050	0.000	0.000	0.000
207	A	205	ASP	-1	-0.826	-0.922	46.508	-0.044	-0.044	0.000	0.000	0.000
208	A	206	LEU	0	-0.094	-0.050	47.504	0.002	0.002	0.000	0.000	0.000
209	A	207	TYR	0	0.010	0.003	46.836	0.001	0.001	0.000	0.000	0.000
210	A	208	ASN	0	0.058	0.040	47.751	-0.003	-0.003	0.000	0.000	0.000
211	A	209	GLN	0	-0.039	-0.027	46.833	0.000	0.000	0.000	0.000	0.000
212	A	210	THR	0	0.015	0.013	47.109	-0.002	-0.002	0.000	0.000	0.000
213	A	211	MET	0	-0.041	0.004	45.101	0.001	0.001	0.000	0.000	0.000
214	A	212	VAL	0	0.014	0.004	46.439	-0.002	-0.002	0.000	0.000	0.000
215	A	213	GLY	0	0.034	-0.004	47.408	0.001	0.001	0.000	0.000	0.000
216	A	214	ALA	0	-0.011	0.006	47.123	-0.001	-0.001	0.000	0.000	0.000
217	A	215	LEU	0	-0.039	-0.015	43.597	0.001	0.001	0.000	0.000	0.000
218	A	216	HIS	0	-0.008	-0.006	46.903	0.000	0.000	0.000	0.000	0.000
219	A	217	GLN	0	0.022	-0.001	44.994	0.001	0.001	0.000	0.000	0.000
220	A	218	TYR	0	0.012	0.013	48.176	0.001	0.001	0.000	0.000	0.000
221	A	219	LYS	1	0.906	0.949	45.205	0.026	0.026	0.000	0.000	0.000
222	A	220	ILE	0	0.004	0.009	50.785	0.000	0.000	0.000	0.000	0.000
223	A	221	ASN	0	-0.004	-0.002	52.860	0.001	0.001	0.000	0.000	0.000
224	A	222	ASP	-1	-0.905	-0.950	48.668	-0.018	-0.018	0.000	0.000	0.000
225	A	223	THR	0	-0.029	-0.031	48.906	-0.001	-0.001	0.000	0.000	0.000
226	A	224	THR	0	-0.014	0.026	51.084	0.000	0.000	0.000	0.000	0.000
227	A	225	ASN	0	0.005	-0.013	46.905	0.000	0.000	0.000	0.000	0.000
228	A	226	PHE	0	0.031	0.018	50.642	0.000	0.000	0.000	0.000	0.000
229	A	227	SER	0	0.026	0.022	47.590	0.000	0.000	0.000	0.000	0.000
230	A	228	SER	0	0.033	0.018	50.284	0.001	0.001	0.000	0.000	0.000
231	A	229	GLN	0	-0.006	-0.014	45.605	-0.002	-0.002	0.000	0.000	0.000
232	A	230	LEU	0	0.009	0.015	50.103	0.001	0.001	0.000	0.000	0.000
233	A	231	ARG	1	0.906	0.961	43.792	0.044	0.044	0.000	0.000	0.000
234	A	232	TYR	0	-0.065	-0.056	50.583	0.001	0.001	0.000	0.000	0.000
235	A	233	TYR	0	-0.024	-0.033	45.730	-0.001	-0.001	0.000	0.000	0.000
236	A	234	ARG	1	0.951	0.987	51.364	0.035	0.035	0.000	0.000	0.000
237	A	235	SER	0	0.004	-0.016	51.531	-0.002	-0.002	0.000	0.000	0.000
238	A	236	ARG	1	0.830	0.914	52.081	0.035	0.035	0.000	0.000	0.000
239	A	237	ASP	-1	-0.767	-0.875	53.163	-0.036	-0.036	0.000	0.000	0.000
240	A	238	ASP	-1	-0.866	-0.884	47.676	-0.049	-0.049	0.000	0.000	0.000
241	A	239	GLY	0	-0.014	-0.035	50.983	0.001	0.001	0.000	0.000	0.000
242	A	240	GLN	0	-0.082	-0.049	52.212	0.003	0.003	0.000	0.000	0.000
243	A	241	ALA	0	0.026	0.043	53.663	0.001	0.001	0.000	0.000	0.000
244	A	242	LYS	1	0.900	0.949	49.556	0.046	0.046	0.000	0.000	0.000
245	A	243	ALA	0	-0.020	-0.002	52.915	0.000	0.000	0.000	0.000	0.000
246	A	244	GLY	0	-0.075	-0.040	54.866	0.001	0.001	0.000	0.000	0.000
247	A	245	LEU	0	0.014	0.002	56.957	-0.001	-0.001	0.000	0.000	0.000
248	A	246	VAL	0	0.005	0.012	53.329	0.000	0.000	0.000	0.000	0.000
249	A	247	ASP	-1	-0.842	-0.916	56.661	-0.030	-0.030	0.000	0.000	0.000
250	A	248	ASN	0	-0.078	-0.031	55.136	0.000	0.000	0.000	0.000	0.000
251	A	249	ASP	-1	-0.811	-0.873	55.648	-0.033	-0.033	0.000	0.000	0.000
252	A	250	LEU	0	-0.026	-0.004	52.075	0.001	0.001	0.000	0.000	0.000
253	A	251	TYR	0	-0.020	-0.010	54.186	-0.001	-0.001	0.000	0.000	0.000
254	A	252	HIS	0	-0.002	-0.001	48.903	0.000	0.000	0.000	0.000	0.000
255	A	253	ALA	0	-0.014	0.004	52.623	-0.001	-0.001	0.000	0.000	0.000
256	A	254	HIS	0	-0.021	-0.019	49.108	0.000	0.000	0.000	0.000	0.000
257	A	255	PHE	0	-0.050	-0.022	51.507	-0.001	-0.001	0.000	0.000	0.000
258	A	256	GLU	-1	-0.885	-0.955	47.481	-0.033	-0.033	0.000	0.000	0.000
259	A	257	LEU	0	0.012	0.006	51.921	0.000	0.000	0.000	0.000	0.000
260	A	258	LYS	1	0.924	0.962	44.894	0.028	0.028	0.000	0.000	0.000
261	A	259	HIS	0	-0.012	-0.029	51.369	0.001	0.001	0.000	0.000	0.000
262	A	260	GLN	0	-0.010	-0.019	51.262	0.000	0.000	0.000	0.000	0.000
263	A	261	ASN	0	-0.018	-0.006	48.821	-0.002	-0.002	0.000	0.000	0.000
264	A	262	HIS	0	0.037	0.065	50.131	-0.002	-0.002	0.000	0.000	0.000
265	A	263	LYS	1	0.855	0.934	45.456	0.032	0.032	0.000	0.000	0.000
266	A	264	PHE	0	0.026	0.008	51.858	0.001	0.001	0.000	0.000	0.000
267	A	265	ILE	0	-0.019	-0.007	49.533	0.000	0.000	0.000	0.000	0.000
268	A	266	PHE	0	0.005	0.018	53.793	0.001	0.001	0.000	0.000	0.000
269	A	267	GLY	0	0.014	0.010	54.264	-0.001	-0.001	0.000	0.000	0.000
270	A	268	THR	0	-0.056	-0.044	54.993	0.002	0.002	0.000	0.000	0.000
271	A	269	PHE	0	0.019	0.012	51.369	-0.001	-0.001	0.000	0.000	0.000
272	A	270	GLN	0	-0.029	-0.042	56.584	0.002	0.002	0.000	0.000	0.000
273	A	271	HIS	0	0.047	0.023	54.959	-0.001	-0.001	0.000	0.000	0.000
274	A	272	HIS	0	-0.069	-0.047	59.259	0.002	0.002	0.000	0.000	0.000
275	A	273	GLY	0	0.051	0.033	59.764	-0.001	-0.001	0.000	0.000	0.000
276	A	274	ASP	-1	-0.962	-1.002	61.866	-0.025	-0.025	0.000	0.000	0.000
277	A	275	THR	0	-0.025	-0.023	57.283	0.000	0.000	0.000	0.000	0.000
278	A	276	ALA	0	-0.051	-0.018	56.203	0.000	0.000	0.000	0.000	0.000
279	A	277	PHE	0	0.026	0.015	48.473	-0.001	-0.001	0.000	0.000	0.000
280	A	278	PRO	0	0.001	0.010	50.371	0.000	0.000	0.000	0.000	0.000
281	A	279	TYR	0	-0.029	-0.018	47.020	-0.001	-0.001	0.000	0.000	0.000
282	A	280	LEU	0	0.037	0.005	42.468	0.001	0.001	0.000	0.000	0.000
283	A	281	THR	0	-0.052	-0.023	45.346	0.001	0.001	0.000	0.000	0.000
284	A	282	GLY	0	0.033	0.003	43.473	-0.002	-0.002	0.000	0.000	0.000
285	A	283	GLY	0	-0.014	-0.007	42.409	-0.003	-0.003	0.000	0.000	0.000
286	A	284	GLU	-1	-0.723	-0.784	43.250	-0.048	-0.048	0.000	0.000	0.000
287	A	285	THR	0	0.028	0.013	44.744	-0.002	-0.002	0.000	0.000	0.000
288	A	286	GLY	0	0.020	0.018	42.839	-0.001	-0.001	0.000	0.000	0.000
289	A	287	LEU	0	-0.039	-0.030	43.601	0.000	0.000	0.000	0.000	0.000
290	A	288	LEU	0	-0.028	-0.020	45.953	0.002	0.002	0.000	0.000	0.000
291	A	289	ILE	0	-0.027	-0.009	40.670	-0.002	-0.002	0.000	0.000	0.000
292	A	290	ASP	-1	-0.828	-0.925	42.864	-0.045	-0.045	0.000	0.000	0.000
293	A	291	THR	0	-0.117	-0.077	45.706	0.001	0.001	0.000	0.000	0.000
294	A	292	TRP	0	-0.032	-0.010	47.711	0.002	0.002	0.000	0.000	0.000
295	A	293	PRO	0	-0.068	-0.002	49.678	-0.001	-0.001	0.000	0.000	0.000
296	A	294	GLY	0	0.056	0.033	52.395	0.000	0.000	0.000	0.000	0.000
297	A	295	GLU	-1	-0.790	-0.925	51.559	-0.034	-0.034	0.000	0.000	0.000
298	A	296	PHE	0	-0.026	0.001	53.416	0.000	0.000	0.000	0.000	0.000
299	A	297	LEU	0	-0.040	-0.030	51.027	0.000	0.000	0.000	0.000	0.000
300	A	298	ASN	0	0.046	0.030	55.705	-0.001	-0.001	0.000	0.000	0.000
301	A	299	PRO	0	0.042	0.027	59.022	0.000	0.000	0.000	0.000	0.000
302	A	300	LYS	1	0.851	0.911	60.726	0.026	0.026	0.000	0.000	0.000
303	A	301	GLU	-1	-0.779	-0.872	59.058	-0.027	-0.027	0.000	0.000	0.000
304	A	302	LYS	1	0.835	0.931	60.904	0.024	0.024	0.000	0.000	0.000
305	A	303	ALA	0	0.051	0.020	58.257	0.001	0.001	0.000	0.000	0.000
306	A	304	TYR	0	-0.038	0.008	58.850	-0.001	-0.001	0.000	0.000	0.000
307	A	305	SER	0	0.002	-0.005	55.252	0.000	0.000	0.000	0.000	0.000
308	A	306	PHE	0	0.007	0.005	56.851	0.000	0.000	0.000	0.000	0.000
309	A	307	ARG	1	0.930	0.967	46.962	0.033	0.033	0.000	0.000	0.000
310	A	308	TYR	0	-0.026	-0.017	54.494	0.000	0.000	0.000	0.000	0.000
311	A	309	GLU	-1	-0.881	-0.974	47.686	-0.033	-0.033	0.000	0.000	0.000
312	A	310	TYR	0	-0.009	-0.014	50.702	0.001	0.001	0.000	0.000	0.000
313	A	311	ASP	-1	-0.854	-0.927	44.993	-0.026	-0.026	0.000	0.000	0.000
314	A	312	PHE	0	0.013	-0.005	47.266	0.002	0.002	0.000	0.000	0.000
315	A	313	LYS	1	0.912	0.952	44.056	0.023	0.023	0.000	0.000	0.000
316	A	314	GLU	-1	-0.937	-0.970	46.637	-0.015	-0.015	0.000	0.000	0.000
317	A	315	TYR	0	-0.038	-0.005	49.906	0.001	0.001	0.000	0.000	0.000
318	A	316	VAL	0	-0.006	-0.003	45.703	0.001	0.001	0.000	0.000	0.000
319	A	317	PRO	0	0.016	0.001	42.465	-0.002	-0.002	0.000	0.000	0.000
320	A	318	GLY	0	0.018	0.005	41.736	0.000	0.000	0.000	0.000	0.000
321	A	319	LEU	0	-0.017	0.006	42.512	-0.002	-0.002	0.000	0.000	0.000
322	A	320	CYS	0	0.004	-0.009	44.864	0.000	0.000	0.000	0.000	0.000
323	A	321	PHE	0	0.002	0.011	46.924	0.000	0.000	0.000	0.000	0.000
324	A	322	MET	0	-0.048	-0.001	49.123	0.000	0.000	0.000	0.000	0.000
325	A	323	THR	0	-0.007	-0.007	51.350	0.001	0.001	0.000	0.000	0.000
326	A	324	ARG	1	0.855	0.902	49.675	0.032	0.032	0.000	0.000	0.000
327	A	325	TYR	0	-0.009	0.014	55.585	0.000	0.000	0.000	0.000	0.000
328	A	326	THR	0	0.020	0.002	55.667	0.000	0.000	0.000	0.000	0.000
329	A	327	THR	0	-0.033	-0.004	58.488	0.001	0.001	0.000	0.000	0.000
330	A	328	GLY	0	0.069	0.019	61.155	-0.001	-0.001	0.000	0.000	0.000
331	A	329	HIS	0	-0.019	-0.029	62.084	0.001	0.001	0.000	0.000	0.000
332	A	330	ASN	0	-0.012	-0.023	64.496	0.000	0.000	0.000	0.000	0.000
333	A	331	ILE	0	0.021	0.059	62.138	-0.001	-0.001	0.000	0.000	0.000
334	A	332	TYR	0	-0.032	-0.032	64.145	0.001	0.001	0.000	0.000	0.000
335	A	333	ALA	0	0.038	0.019	63.668	-0.001	-0.001	0.000	0.000	0.000
336	A	334	PRO	0	0.015	0.009	65.565	0.001	0.001	0.000	0.000	0.000
337	A	335	ASN	0	-0.002	-0.009	63.057	0.001	0.001	0.000	0.000	0.000
338	A	336	LEU	0	-0.021	-0.009	62.071	0.000	0.000	0.000	0.000	0.000
339	A	337	GLY	0	0.063	0.030	66.660	0.000	0.000	0.000	0.000	0.000
340	A	338	GLY	0	-0.012	0.001	69.242	0.001	0.001	0.000	0.000	0.000
341	A	339	THR	0	-0.022	-0.008	68.695	-0.001	-0.001	0.000	0.000	0.000
342	A	340	ASN	0	-0.033	-0.035	68.852	0.000	0.000	0.000	0.000	0.000
343	A	341	LEU	0	0.036	0.043	65.699	0.001	0.001	0.000	0.000	0.000
344	A	342	LYS	1	0.872	0.907	65.045	0.019	0.019	0.000	0.000	0.000
345	A	343	GLU	-1	-0.790	-0.869	58.901	-0.028	-0.028	0.000	0.000	0.000
346	A	344	ARG	1	0.927	0.956	61.962	0.021	0.021	0.000	0.000	0.000
347	A	345	GLU	-1	-0.700	-0.799	54.017	-0.031	-0.031	0.000	0.000	0.000
348	A	346	THR	0	-0.032	-0.012	58.164	0.001	0.001	0.000	0.000	0.000
349	A	347	ASH	0	-0.069	-0.067	52.686	0.000	0.000	0.000	0.000	0.000
350	A	348	PHE	0	0.047	0.014	53.849	0.001	0.001	0.000	0.000	0.000
351	A	349	ASP	-1	-0.857	-0.941	47.471	-0.034	-0.034	0.000	0.000	0.000
352	A	350	LEU	0	0.002	0.001	48.407	0.001	0.001	0.000	0.000	0.000
353	A	351	GLY	0	0.011	-0.001	44.602	-0.001	-0.001	0.000	0.000	0.000
354	A	352	TYR	0	-0.031	-0.007	42.722	0.001	0.001	0.000	0.000	0.000
355	A	353	THR	0	0.010	0.002	37.831	-0.001	-0.001	0.000	0.000	0.000
356	A	354	VAL	0	0.019	0.027	36.648	0.002	0.002	0.000	0.000	0.000
357	A	355	GLN	0	0.027	0.021	34.517	-0.005	-0.005	0.000	0.000	0.000
358	A	356	SER	0	-0.034	-0.043	34.188	0.003	0.003	0.000	0.000	0.000
359	A	357	GLY	0	0.043	0.012	35.221	-0.001	-0.001	0.000	0.000	0.000
360	A	358	TRP	0	0.026	-0.001	32.612	-0.003	-0.003	0.000	0.000	0.000
361	A	359	LEU	0	-0.011	0.009	32.942	-0.002	-0.002	0.000	0.000	0.000
362	A	360	LYS	1	0.938	0.978	30.237	0.040	0.040	0.000	0.000	0.000
363	A	361	ASN	0	-0.049	-0.034	29.315	-0.002	-0.002	0.000	0.000	0.000
364	A	362	LEU	0	0.032	0.027	33.523	-0.002	-0.002	0.000	0.000	0.000
365	A	363	GLY	0	-0.015	-0.008	36.565	0.001	0.001	0.000	0.000	0.000
366	A	364	LEU	0	0.005	-0.010	39.115	0.001	0.001	0.000	0.000	0.000
367	A	365	ARG	1	0.822	0.902	42.425	0.038	0.038	0.000	0.000	0.000
368	A	366	ALA	0	0.057	0.055	45.102	0.000	0.000	0.000	0.000	0.000
369	A	367	ARG	1	0.870	0.939	43.725	0.037	0.037	0.000	0.000	0.000
370	A	368	TYR	0	0.004	0.017	49.798	0.000	0.000	0.000	0.000	0.000
371	A	369	ALA	0	0.009	-0.014	53.371	0.000	0.000	0.000	0.000	0.000
372	A	370	ILE	0	-0.014	-0.007	55.088	0.000	0.000	0.000	0.000	0.000
373	A	371	TYR	0	-0.069	-0.042	57.239	0.001	0.001	0.000	0.000	0.000
374	A	372	ASP	-1	-0.843	-0.915	59.252	-0.021	-0.021	0.000	0.000	0.000
375	A	373	ASN	0	-0.068	-0.045	61.547	0.000	0.000	0.000	0.000	0.000
376	A	374	ASN	0	0.005	0.006	64.425	0.000	0.000	0.000	0.000	0.000
377	A	375	MET	0	-0.008	0.007	60.788	0.000	0.000	0.000	0.000	0.000
378	A	376	LEU	0	0.002	0.005	66.483	0.000	0.000	0.000	0.000	0.000
379	A	377	SER	0	0.026	0.004	65.123	-0.001	-0.001	0.000	0.000	0.000
380	A	378	THR	0	-0.020	-0.009	63.996	0.000	0.000	0.000	0.000	0.000
381	A	379	ALA	0	0.005	0.014	61.148	-0.001	-0.001	0.000	0.000	0.000
382	A	380	ASN	0	-0.039	-0.029	56.153	-0.001	-0.001	0.000	0.000	0.000
383	A	381	ILE	0	-0.029	-0.007	54.429	0.000	0.000	0.000	0.000	0.000
384	A	382	LYS	1	0.880	0.961	57.759	0.027	0.027	0.000	0.000	0.000
385	A	383	PRO	0	-0.011	-0.009	59.065	-0.001	-0.001	0.000	0.000	0.000
386	A	384	VAL	0	0.015	0.010	56.076	0.000	0.000	0.000	0.000	0.000
387	A	385	ASN	0	-0.001	0.005	57.803	0.000	0.000	0.000	0.000	0.000
388	A	386	GLU	-1	-0.841	-0.910	50.462	-0.034	-0.034	0.000	0.000	0.000
389	A	387	THR	0	0.028	0.016	51.134	0.001	0.001	0.000	0.000	0.000
390	A	388	ARG	1	0.847	0.932	45.467	0.036	0.036	0.000	0.000	0.000
391	A	389	ILE	0	0.020	0.015	46.013	0.001	0.001	0.000	0.000	0.000
392	A	390	ASN	0	-0.015	-0.019	41.168	-0.001	-0.001	0.000	0.000	0.000
393	A	391	ILE	0	-0.002	0.000	39.449	0.001	0.001	0.000	0.000	0.000
394	A	392	ASP	-1	-0.814	-0.872	35.708	-0.051	-0.051	0.000	0.000	0.000
395	A	393	TYR	0	-0.007	-0.003	30.902	0.002	0.002	0.000	0.000	0.000
396	A	394	THR	0	0.015	0.003	28.283	-0.005	-0.005	0.000	0.000	0.000
397	A	395	TRP	0	0.006	0.018	26.475	0.003	0.003	0.000	0.000	0.000
398	A	396	LYS	1	0.865	0.925	21.741	0.097	0.097	0.000	0.000	0.000
399	A	397	PHE	0	-0.022	-0.022	20.917	0.009	0.009	0.000	0.000	0.000
400	A	398	LYS	0	0.060	0.055	13.235	0.065	0.065	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ACE )