FMO DATABASE

FMODB ID: J3YL9

Calculation Name: 1YZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V0E4

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3020283.538413
FMO2-HF: Nuclear repulsion	2917236.337738
FMO2-HF: Total energy	-103047.200674
FMO2-MP2: Total energy	-103356.39428

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:5:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
-5.589	-3.209	-0.016	-1.211	-1.153	0.004

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : 0.040

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	7	GLU	-1	-0.875	-0.923	3.887	0.639	2.534	-0.015	-1.126	-0.754	0.004
4	A	8	TYR	0	-0.064	-0.039	6.642	0.025	0.025	0.000	0.000	0.000	0.000
5	A	9	PRO	0	0.014	0.011	6.579	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.933	-0.947	6.845	-0.541	-0.541	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.870	-0.957	8.840	0.060	0.060	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.000	0.003	12.625	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.814	-0.886	7.559	-0.220	-0.220	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.052	-0.035	12.032	0.064	0.064	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.038	0.011	9.942	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	16	VAL	0	-0.056	-0.023	12.281	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.005	0.007	13.157	0.074	0.074	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.020	-0.027	15.706	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.045	-0.030	18.656	0.017	0.017	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.865	0.935	18.315	-0.318	-0.318	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.815	0.896	21.961	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.052	-0.011	24.885	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.002	-0.010	27.323	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.022	-0.018	29.810	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.043	0.021	27.523	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.008	-0.001	26.382	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.021	-0.012	23.733	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	28	PHE	0	0.025	0.011	20.948	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.002	-0.004	17.600	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.811	-0.899	14.308	0.492	0.492	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.002	0.004	10.205	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.777	-0.864	11.694	0.400	0.400	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.764	-0.872	7.848	0.064	0.064	0.000	0.000	0.000	0.000
30	A	34	TYR	0	-0.003	-0.020	4.361	0.244	0.360	-0.001	-0.008	-0.108	0.000
31	A	35	PRO	0	0.059	0.028	8.096	-0.261	-0.261	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.018	0.017	10.993	0.090	0.090	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.798	0.906	9.416	-1.180	-1.180	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.853	-0.916	12.789	0.206	0.206	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.014	0.017	14.744	0.006	0.006	0.000	0.000	0.000	0.000
36	A	40	PHE	0	-0.028	-0.026	16.741	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	41	MET	0	0.015	0.029	19.699	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	42	HIS	0	0.073	0.038	22.079	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	ILE	0	0.036	0.001	25.569	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.076	-0.045	28.398	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.788	-0.847	23.443	0.018	0.018	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.002	0.016	24.497	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.029	0.011	26.371	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	48	SER	0	-0.020	-0.006	28.762	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.050	-0.040	30.440	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	50	TRP	0	0.001	0.004	32.516	0.004	0.004	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.054	0.032	30.225	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.891	0.966	33.585	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.003	-0.032	34.880	0.002	0.002	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.024	0.019	28.896	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.831	0.900	29.091	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.857	-0.910	32.208	0.043	0.043	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.049	-0.021	27.982	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.006	0.007	23.978	0.003	0.003	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.943	0.947	26.295	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.727	-0.866	25.290	0.119	0.119	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.013	0.007	23.263	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.035	-0.013	22.837	0.008	0.008	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.838	0.900	17.321	-0.219	-0.219	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.045	-0.035	18.775	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.004	0.019	16.153	0.019	0.019	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.022	-0.024	16.155	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	67	LYN	0	0.047	0.055	15.489	0.005	0.005	0.000	0.000	0.000	0.000
64	A	68	VAL	0	0.008	0.003	11.879	0.024	0.024	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.122	-0.055	15.306	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.855	0.905	17.164	-0.084	-0.084	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.000	0.013	11.681	0.036	0.036	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.839	-0.918	15.052	0.091	0.091	0.000	0.000	0.000	0.000
69	A	73	PRO	0	0.074	0.022	11.357	0.035	0.035	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.898	0.959	13.322	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.821	0.897	16.590	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.030	0.041	14.369	0.012	0.012	0.000	0.000	0.000	0.000
73	A	77	HIS	0	-0.115	-0.063	15.425	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.088	0.027	11.651	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.864	-0.898	15.583	0.108	0.108	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.034	0.011	14.392	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.047	-0.060	18.360	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.017	-0.004	19.991	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.776	0.870	22.552	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.872	0.923	20.495	0.031	0.031	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.030	0.015	19.648	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.014	0.007	22.054	0.002	0.002	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.038	-0.007	23.121	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	88	GLN	0	0.025	0.029	21.268	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.037	0.010	19.407	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.965	0.988	18.538	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.934	0.951	19.089	0.032	0.032	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.017	0.027	17.814	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.897	0.937	9.364	0.150	0.150	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.064	-0.033	15.007	0.011	0.011	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.043	-0.027	17.475	0.004	0.004	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.803	-0.882	10.581	-0.303	-0.303	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.038	0.018	12.542	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.903	0.934	13.938	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.696	0.807	14.485	0.216	0.216	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.088	0.042	10.509	0.007	0.007	0.000	0.000	0.000	0.000
97	A	101	GLN	0	-0.056	-0.027	12.460	0.047	0.047	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.858	0.919	14.923	0.054	0.054	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.054	0.034	12.808	0.011	0.011	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.794	-0.879	12.094	0.285	0.285	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.057	-0.049	13.883	0.015	0.015	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.013	0.006	17.295	0.007	0.007	0.000	0.000	0.000	0.000
103	A	107	LEU	0	0.024	0.029	12.244	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.768	0.871	15.132	-0.244	-0.244	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.007	0.010	17.928	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.068	0.023	18.421	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.009	-0.006	17.952	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.915	-0.964	20.027	0.087	0.087	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.779	0.884	23.097	-0.066	-0.066	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.011	0.012	21.968	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.046	-0.005	24.018	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.769	0.876	19.650	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.861	-0.932	17.478	0.287	0.287	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.032	0.004	15.141	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.895	-0.944	12.681	0.396	0.396	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.064	-0.048	13.166	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.084	0.044	14.790	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	122	TRP	0	-0.025	-0.019	7.659	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.758	0.863	9.482	-0.182	-0.182	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.855	-0.906	10.573	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.048	0.009	12.378	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	126	TRP	0	-0.099	-0.047	5.870	0.096	0.096	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.015	0.007	5.211	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.007	0.004	7.205	-0.288	-0.288	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.012	0.010	9.813	-0.069	-0.069	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.889	-0.945	4.577	-1.310	-1.234	-0.001	-0.010	-0.065	0.000
127	A	131	GLU	-1	-0.987	-0.988	4.141	-2.759	-2.466	0.001	-0.067	-0.226	0.000
128	A	132	GLU	-1	-0.957	-0.959	6.519	-0.308	-0.308	0.000	0.000	0.000	0.000
129	A	133	TRP	0	-0.022	-0.019	9.835	0.091	0.091	0.000	0.000	0.000	0.000
130	A	134	GLY	0	-0.037	-0.001	7.640	0.085	0.085	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.799	-0.891	8.495	-0.326	-0.326	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.046	0.025	8.896	0.075	0.075	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.052	-0.024	11.582	0.077	0.077	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.054	0.023	14.236	0.032	0.032	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.023	0.030	13.686	0.028	0.028	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.051	-0.037	14.882	0.037	0.037	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.792	-0.883	17.923	-0.139	-0.139	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.843	-0.915	19.065	-0.161	-0.161	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.006	-0.004	19.697	0.014	0.014	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.041	-0.028	21.412	0.016	0.016	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.692	0.850	23.119	0.148	0.148	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.847	-0.920	23.911	-0.119	-0.119	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.008	0.002	24.571	0.007	0.007	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.005	-0.011	21.017	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.917	-0.974	21.701	-0.091	-0.091	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.008	0.016	19.103	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	151	LEU	0	0.006	0.002	16.138	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.810	0.891	18.419	0.077	0.077	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.054	-0.019	19.931	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	154	HIS	0	-0.067	-0.047	14.777	0.026	0.026	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.010	0.007	14.500	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	156	PRO	0	-0.028	-0.015	16.402	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.776	-0.895	19.616	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.881	-0.925	21.905	0.036	0.036	0.000	0.000	0.000	0.000
155	A	159	TRP	0	0.013	-0.015	17.837	0.012	0.012	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.003	0.016	20.499	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.027	-0.022	22.688	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	VAL	0	-0.011	0.000	21.726	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.021	0.003	17.802	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.848	0.905	21.854	0.059	0.059	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.887	-0.923	24.739	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.001	0.000	20.615	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.036	-0.013	19.026	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.789	-0.884	22.967	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.086	-0.046	26.557	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.083	-0.030	23.286	0.010	0.010	0.000	0.000	0.000	0.000
167	A	171	VAL	0	-0.059	-0.011	21.598	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.986	-0.992	23.876	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.020	0.007	26.695	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.014	0.013	26.359	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.027	-0.011	29.076	0.006	0.006	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.018	0.016	31.966	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	177	THR	0	-0.035	-0.043	33.789	0.005	0.005	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.015	-0.008	36.266	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.841	-0.900	39.180	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.004	0.008	41.874	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.813	-0.890	45.442	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.029	0.012	48.663	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.878	-0.926	52.241	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.020	-0.020	53.674	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	THR	0	-0.019	-0.014	57.556	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	VAL	0	0.062	0.021	61.105	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	PRO	0	-0.005	-0.002	63.784	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.859	0.917	66.667	0.017	0.017	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.014	-0.002	66.824	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.039	0.017	65.405	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.038	0.017	63.851	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.027	0.008	58.359	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.802	-0.892	59.076	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	194	ILE	0	-0.012	0.005	60.020	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	ILE	0	-0.002	0.009	55.859	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.797	0.881	55.280	0.020	0.020	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.919	-0.963	55.252	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.065	0.025	56.129	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.018	-0.005	51.678	0.000	0.000	0.000	0.000	0.000	0.000
196	A	200	ILE	0	-0.056	-0.021	51.518	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.822	0.909	51.882	0.018	0.018	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.008	-0.014	51.940	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.892	0.943	46.593	0.025	0.025	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.824	-0.901	48.182	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.847	0.935	49.777	0.020	0.020	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.042	0.030	46.683	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.008	-0.025	43.342	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.840	0.903	43.970	0.018	0.018	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.878	-0.916	43.484	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.778	0.863	39.418	0.026	0.026	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.843	-0.915	36.258	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.001	0.010	37.901	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.866	-0.921	38.732	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.015	0.005	40.871	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.798	0.882	39.013	0.046	0.046	0.000	0.000	0.000	0.000
212	A	216	PHE	0	0.031	0.002	44.114	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.039	-0.004	44.189	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	TYR	0	-0.016	-0.016	47.030	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.007	-0.005	47.048	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	220	GLY	0	0.018	0.025	50.024	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	ALA	0	-0.036	-0.002	53.758	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.003	-0.008	56.654	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.814	0.871	50.608	0.036	0.036	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.025	-0.028	50.571	0.001	0.001	0.000	0.000	0.000	0.000
221	A	225	ARG	1	0.772	0.851	40.747	0.049	0.049	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.024	-0.005	45.166	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.754	-0.870	40.814	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	228	ILE	0	0.008	0.017	40.747	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.007	0.008	35.431	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.005	0.010	36.841	0.004	0.004	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.079	0.039	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.798	-0.909	34.003	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	233	TYR	0	0.030	-0.017	33.361	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	TYR	0	-0.005	0.022	38.083	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.820	0.895	40.073	0.031	0.031	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.025	-0.015	39.079	0.002	0.002	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.930	-0.978	41.219	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.856	-0.912	44.050	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	239	VAL	0	-0.008	-0.017	43.610	0.002	0.002	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.022	-0.014	44.789	0.001	0.001	0.000	0.000	0.000	0.000
237	A	241	GLU	-1	-0.946	-0.975	46.989	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	242	SER	0	-0.016	0.006	49.411	0.002	0.002	0.000	0.000	0.000	0.000
239	A	243	ILE	0	-0.008	-0.027	47.277	0.001	0.001	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.016	-0.007	51.040	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.926	-0.958	52.823	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.801	-0.874	53.931	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	247	ILE	0	-0.014	-0.013	51.763	0.001	0.001	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.039	-0.023	55.139	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.801	0.902	57.950	0.019	0.019	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.010	0.009	58.478	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.000	-0.023	58.833	0.001	0.001	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.878	0.947	61.620	0.017	0.017	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.866	-0.927	63.119	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.044	0.000	63.962	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLY	0	-0.021	-0.009	65.871	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	GLY	0	-0.039	-0.031	63.989	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.936	-0.959	61.403	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	258	ALA	0	0.016	0.001	56.743	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.016	0.002	56.432	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.058	0.026	48.835	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.074	-0.027	50.329	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.879	0.913	45.682	0.040	0.040	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.876	0.941	49.682	0.033	0.033	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.748	-0.851	50.968	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.929	0.979	52.738	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)