FMO DATABASE

FMODB ID: 82MLY

Calculation Name: 2YKH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YKH

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGL5

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3250502.053701
FMO2-HF: Nuclear repulsion	3150420.087626
FMO2-HF: Total energy	-100081.966075
FMO2-MP2: Total energy	-100371.87519

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-1.264	2.089	1.734	-2.05	-3.037	-0.007

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	0.056	0.031	3.833	-1.994	-0.488	-0.011	-0.839	-0.656	0.003
4	A	5	GLY	0	0.010	-0.004	6.513	0.380	0.380	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.854	-0.917	2.148	-0.824	-0.030	1.589	-0.936	-1.447	-0.009
6	A	7	LEU	0	-0.042	-0.019	2.977	0.341	1.103	0.149	-0.196	-0.715	-0.001
7	A	8	LEU	0	-0.010	-0.011	5.302	0.761	0.811	-0.001	-0.001	-0.048	0.000
8	A	9	ALA	0	-0.005	-0.002	7.489	0.336	0.336	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.971	-0.982	6.369	-0.807	-0.807	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.047	-0.016	6.550	0.479	0.479	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.001	-0.007	10.496	0.237	0.237	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.007	0.012	12.780	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.041	-0.019	13.445	0.063	0.063	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.033	0.020	15.645	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.013	-0.010	16.441	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.015	0.005	17.100	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.036	0.033	17.323	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.011	-0.008	11.908	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.890	-0.947	13.883	-0.652	-0.652	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.028	0.027	16.149	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.011	-0.028	13.129	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.027	-0.029	9.249	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.004	0.015	13.616	0.036	0.036	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.028	0.009	15.283	0.052	0.052	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.051	-0.028	9.776	0.050	0.050	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.040	-0.015	13.205	0.042	0.042	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.754	-0.892	15.174	-0.206	-0.206	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.031	-0.011	10.742	0.071	0.071	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.061	-0.040	15.773	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.022	0.027	17.549	0.043	0.043	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.033	0.020	18.523	0.028	0.028	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.037	0.023	17.231	0.027	0.027	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.840	-0.937	19.377	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.012	0.008	22.112	0.024	0.024	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.029	-0.017	21.893	0.012	0.012	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.120	-0.053	23.440	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.050	-0.032	20.872	0.017	0.017	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.698	-0.809	15.909	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.001	-0.036	15.200	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.015	-0.007	11.546	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	42	MET	0	0.011	0.017	11.213	0.030	0.030	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.032	-0.017	11.321	-0.176	-0.176	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.040	0.014	10.848	0.035	0.035	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.933	0.967	13.586	0.393	0.393	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.961	1.004	11.579	0.544	0.544	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.845	-0.931	15.463	-0.357	-0.357	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-1.000	-1.002	16.763	-0.291	-0.291	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.068	-0.031	18.499	0.041	0.041	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.094	-0.061	13.900	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.010	-0.008	14.461	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.039	0.025	7.879	0.098	0.098	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.055	0.005	9.472	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.032	-0.009	6.621	-0.110	-0.110	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.042	0.012	6.481	-0.886	-0.886	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.055	0.026	8.131	0.384	0.384	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.074	0.004	9.920	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.931	0.955	10.692	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.006	0.030	15.482	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.024	-0.023	18.008	0.019	0.019	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.035	-0.031	20.821	0.022	0.022	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.000	-0.018	22.622	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.041	-0.007	21.756	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.002	-0.036	16.703	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.077	-0.052	18.755	0.023	0.023	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.049	-0.010	13.475	0.014	0.014	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.001	-0.016	14.616	0.028	0.028	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.025	-0.008	11.795	0.079	0.079	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.915	-0.962	6.081	1.191	1.191	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.014	-0.012	9.036	0.152	0.152	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.017	0.006	3.369	-0.489	-0.248	0.008	-0.078	-0.171	0.000
71	A	72	GLY	0	-0.002	0.005	5.097	1.017	1.017	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.067	-0.024	5.612	0.093	0.093	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.010	-0.005	9.384	-0.210	-0.210	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.006	-0.010	11.574	0.106	0.106	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.030	0.023	15.117	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.085	0.036	18.365	0.010	0.010	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.063	-0.047	20.390	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.019	-0.003	19.527	0.017	0.017	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.021	0.016	17.132	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.034	0.027	21.163	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.027	0.003	23.997	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.036	0.038	17.660	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.028	0.011	20.646	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.043	-0.025	21.520	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.043	-0.035	22.005	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.002	0.000	16.081	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.094	-0.033	22.148	0.001	0.001	0.000	0.000	0.000	0.000
88	A	109	HIS	0	0.017	0.015	19.654	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.074	-0.043	24.523	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	111	VAL	0	0.023	-0.009	20.381	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	112	GLU	-1	-0.947	-0.953	22.825	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	113	VAL	0	0.013	-0.009	20.910	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.015	-0.007	21.216	0.017	0.017	0.000	0.000	0.000	0.000
94	A	115	PRO	0	0.019	0.005	20.671	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.005	0.018	17.487	0.017	0.017	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.870	0.912	20.427	0.242	0.242	0.000	0.000	0.000	0.000
97	A	118	PHE	0	0.089	0.043	20.671	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	119	GLY	0	0.002	0.002	22.552	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	120	ASP	-1	-0.914	-0.967	25.467	-0.214	-0.214	0.000	0.000	0.000	0.000
100	A	121	GLN	0	-0.078	-0.032	21.144	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	122	VAL	0	-0.031	-0.018	20.563	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	123	VAL	0	-0.020	-0.003	17.640	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	124	ALA	0	0.013	0.004	15.093	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	125	VAL	0	-0.029	-0.009	16.100	0.085	0.085	0.000	0.000	0.000	0.000
105	A	126	LEU	0	0.004	0.013	15.551	-0.056	-0.056	0.000	0.000	0.000	0.000
106	A	127	THR	0	-0.022	-0.024	16.544	0.037	0.037	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.913	0.973	17.259	0.148	0.148	0.000	0.000	0.000	0.000
108	A	129	HIS	0	-0.014	0.000	17.092	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	130	GLN	0	0.037	0.014	20.018	0.012	0.012	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.028	0.012	22.811	0.004	0.004	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.863	-0.938	25.510	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.020	-0.038	28.544	0.004	0.004	0.000	0.000	0.000	0.000
113	A	134	ALA	0	-0.015	0.013	31.243	0.002	0.002	0.000	0.000	0.000	0.000
114	A	135	ALA	0	-0.008	0.004	30.954	0.003	0.003	0.000	0.000	0.000	0.000
115	A	136	ARG	1	0.935	0.978	27.240	0.066	0.066	0.000	0.000	0.000	0.000
116	A	137	ARG	1	0.865	0.920	27.369	0.039	0.039	0.000	0.000	0.000	0.000
117	A	138	ARG	1	0.927	0.972	30.950	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	SER	0	0.024	0.003	33.662	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	GLY	0	0.089	0.062	34.502	0.006	0.006	0.000	0.000	0.000	0.000
120	A	141	HIS	0	0.027	0.004	35.449	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	142	LEU	0	0.018	0.030	30.159	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.894	-0.974	30.484	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	144	THR	0	-0.048	-0.022	30.873	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.045	0.020	32.726	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	146	TYR	0	-0.016	-0.008	27.072	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	147	ARG	1	0.949	0.977	26.939	0.069	0.069	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.010	0.005	29.023	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	149	CYS	0	0.040	0.020	27.907	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.015	0.011	24.799	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	151	THR	0	-0.069	-0.026	25.722	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.861	-0.939	28.067	-0.145	-0.145	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.010	-0.005	23.703	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.049	-0.024	21.623	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	155	ARG	1	0.921	0.966	24.623	0.144	0.144	0.000	0.000	0.000	0.000
135	A	156	MET	0	0.065	0.046	26.257	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	157	LEU	0	0.001	0.011	19.497	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	158	ALA	0	-0.050	-0.014	23.245	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.923	-0.972	25.092	-0.183	-0.183	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.018	0.020	24.222	0.006	0.006	0.000	0.000	0.000	0.000
140	A	161	THR	0	-0.022	-0.008	25.289	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	162	PHE	0	-0.028	-0.025	21.448	0.008	0.008	0.000	0.000	0.000	0.000
142	A	163	PRO	0	-0.025	-0.008	19.779	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	164	ASP	-1	-0.818	-0.898	22.953	-0.235	-0.235	0.000	0.000	0.000	0.000
144	A	165	ALA	0	-0.029	-0.036	24.058	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	166	GLY	0	-0.075	-0.022	23.821	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.799	-0.912	18.890	-0.415	-0.415	0.000	0.000	0.000	0.000
147	A	168	VAL	0	-0.070	-0.029	17.986	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	169	ALA	0	0.073	0.036	17.130	0.018	0.018	0.000	0.000	0.000	0.000
149	A	170	MET	0	-0.029	-0.003	19.246	0.040	0.040	0.000	0.000	0.000	0.000
150	A	171	SER	0	-0.024	-0.019	21.298	0.033	0.033	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.958	0.987	17.134	0.096	0.096	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.033	-0.026	20.661	0.005	0.005	0.000	0.000	0.000	0.000
153	A	174	SER	0	0.031	0.014	22.730	0.010	0.010	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.012	0.018	23.804	0.000	0.000	0.000	0.000	0.000	0.000
155	A	176	ARG	1	0.949	0.967	18.737	0.089	0.089	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.076	0.027	24.346	0.010	0.010	0.000	0.000	0.000	0.000
157	A	178	GLY	0	-0.060	-0.034	25.983	0.008	0.008	0.000	0.000	0.000	0.000
158	A	179	ASP	-1	-0.853	-0.910	26.842	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	180	GLY	0	0.023	0.001	29.404	0.009	0.009	0.000	0.000	0.000	0.000
160	A	181	PHE	0	-0.057	-0.025	28.825	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	182	ILE	0	0.063	0.036	31.964	0.009	0.009	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.758	0.901	33.594	0.101	0.101	0.000	0.000	0.000	0.000
163	A	184	LEU	0	0.055	0.016	35.372	0.007	0.007	0.000	0.000	0.000	0.000
164	A	185	ASP	-1	-0.816	-0.913	37.164	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.011	-0.020	39.465	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	187	ASP	-1	-0.898	-0.934	40.941	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	188	GLY	0	-0.007	-0.017	41.085	0.003	0.003	0.000	0.000	0.000	0.000
168	A	189	VAL	0	-0.058	-0.034	42.162	0.005	0.005	0.000	0.000	0.000	0.000
169	A	190	VAL	0	-0.026	-0.009	39.096	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	191	SER	0	-0.040	-0.017	38.800	0.004	0.004	0.000	0.000	0.000	0.000
171	A	192	TYR	0	0.029	-0.005	34.070	0.002	0.002	0.000	0.000	0.000	0.000
172	A	193	ALA	0	0.050	0.035	36.458	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.025	0.000	32.700	0.005	0.005	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.048	-0.001	35.492	0.001	0.001	0.000	0.000	0.000	0.000
175	A	196	ASN	0	-0.039	-0.028	31.329	0.007	0.007	0.000	0.000	0.000	0.000
176	A	197	ALA	0	0.023	0.018	34.510	0.001	0.001	0.000	0.000	0.000	0.000
177	A	198	LEU	0	0.003	0.014	35.785	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	SER	0	-0.005	-0.006	37.443	0.004	0.004	0.000	0.000	0.000	0.000
179	A	200	ALA	0	-0.017	0.000	35.785	0.003	0.003	0.000	0.000	0.000	0.000
180	A	201	TYR	0	0.051	-0.018	37.466	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	HIS	0	-0.057	-0.026	40.597	0.003	0.003	0.000	0.000	0.000	0.000
182	A	203	ARG	1	0.839	0.927	39.486	0.022	0.022	0.000	0.000	0.000	0.000
183	A	204	MET	0	0.013	0.024	39.543	0.000	0.000	0.000	0.000	0.000	0.000
184	A	205	GLY	0	0.014	0.017	42.652	0.000	0.000	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.037	-0.005	43.433	0.001	0.001	0.000	0.000	0.000	0.000
186	A	207	THR	0	-0.014	-0.020	46.097	0.001	0.001	0.000	0.000	0.000	0.000
187	A	208	THR	0	-0.047	-0.034	47.674	0.002	0.002	0.000	0.000	0.000	0.000
188	A	209	GLU	-1	-0.954	-0.967	45.011	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	210	LEU	0	0.020	0.008	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	GLU	-1	-0.905	-0.973	40.541	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	212	GLY	0	-0.033	-0.018	43.234	0.003	0.003	0.000	0.000	0.000	0.000
192	A	213	VAL	0	-0.031	-0.005	44.939	0.001	0.001	0.000	0.000	0.000	0.000
193	A	214	ASN	0	0.056	0.041	44.262	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	215	LEU	0	0.021	0.005	37.879	0.002	0.002	0.000	0.000	0.000	0.000
195	A	216	ILE	0	0.033	0.037	41.703	0.002	0.002	0.000	0.000	0.000	0.000
196	A	217	ASP	-1	-0.908	-0.968	43.912	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	218	ALA	0	-0.067	-0.028	43.979	0.003	0.003	0.000	0.000	0.000	0.000
198	A	219	THR	0	-0.022	-0.035	39.996	0.002	0.002	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.893	0.947	43.300	0.055	0.055	0.000	0.000	0.000	0.000
200	A	221	PRO	0	-0.065	-0.033	45.334	0.002	0.002	0.000	0.000	0.000	0.000
201	A	222	LEU	0	-0.038	-0.014	43.407	0.003	0.003	0.000	0.000	0.000	0.000
202	A	223	ILE	0	-0.043	-0.006	40.526	0.002	0.002	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.020	-0.020	43.730	0.001	0.001	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.833	-0.920	43.169	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	226	PRO	0	-0.041	-0.033	44.648	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	227	PHE	0	-0.044	-0.013	43.078	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	228	GLU	-1	-0.829	-0.922	39.392	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	229	ALA	0	-0.036	-0.018	41.271	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	230	HIS	0	-0.018	-0.012	43.560	0.000	0.000	0.000	0.000	0.000	0.000
210	A	231	GLU	-1	-0.906	-0.943	38.949	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	232	VAL	0	-0.061	-0.034	38.109	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	233	ASP	-1	-0.863	-0.940	39.699	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	234	GLU	-1	-0.928	-0.966	40.837	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	235	HIS	0	0.037	0.052	33.156	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.022	-0.022	37.701	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	237	GLN	0	-0.028	-0.025	39.044	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.902	-0.939	38.129	-0.098	-0.098	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.130	-0.070	33.122	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.100	-0.034	37.053	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	241	ALA	0	0.022	0.018	39.729	0.003	0.003	0.000	0.000	0.000	0.000
221	A	242	GLY	0	-0.080	-0.031	36.975	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	243	ASP	-1	-0.950	-0.971	36.187	-0.121	-0.121	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.058	0.025	35.385	0.005	0.005	0.000	0.000	0.000	0.000
224	A	245	LYS	1	0.830	0.925	29.880	0.179	0.179	0.000	0.000	0.000	0.000
225	A	246	GLY	0	0.022	0.006	28.830	0.010	0.010	0.000	0.000	0.000	0.000
226	A	247	MET	0	-0.035	-0.012	29.162	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	248	ARG	1	0.834	0.893	22.587	0.212	0.212	0.000	0.000	0.000	0.000
228	A	249	MET	0	0.030	0.025	29.830	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.977	-0.993	32.056	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	251	VAL	0	0.040	0.031	33.902	0.002	0.002	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.834	-0.909	37.593	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	253	ALA	0	-0.001	-0.017	40.263	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	254	GLY	0	0.032	0.021	42.594	0.002	0.002	0.000	0.000	0.000	0.000
234	A	255	GLY	0	-0.096	-0.043	43.949	0.002	0.002	0.000	0.000	0.000	0.000
235	A	256	ALA	0	-0.010	0.003	39.320	0.002	0.002	0.000	0.000	0.000	0.000
236	A	257	THR	0	-0.013	-0.022	35.196	0.000	0.000	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.033	-0.007	34.592	0.001	0.001	0.000	0.000	0.000	0.000
238	A	259	LEU	0	-0.025	-0.009	27.747	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	260	LEU	0	0.028	0.012	31.643	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	261	ARG	1	0.821	0.893	22.911	0.206	0.206	0.000	0.000	0.000	0.000
241	A	262	THR	0	0.012	-0.016	29.660	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	263	LEU	0	-0.065	-0.041	25.027	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	264	PRO	0	0.075	0.041	29.310	0.009	0.009	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.044	-0.016	29.284	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	266	VAL	0	0.015	0.000	31.275	0.012	0.012	0.000	0.000	0.000	0.000
246	A	267	VAL	0	-0.016	-0.005	31.430	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	268	ALA	0	-0.030	-0.021	32.806	0.011	0.011	0.000	0.000	0.000	0.000
248	A	269	GLY	0	-0.029	-0.009	34.481	0.009	0.009	0.000	0.000	0.000	0.000
249	A	270	ARG	1	0.954	0.981	36.520	0.107	0.107	0.000	0.000	0.000	0.000
250	A	271	ASN	0	0.075	0.035	36.049	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	272	VAL	0	-0.067	-0.047	34.045	0.008	0.008	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.019	0.013	36.582	0.005	0.005	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.016	0.001	33.053	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	275	ALA	0	-0.010	0.008	29.636	0.009	0.009	0.000	0.000	0.000	0.000
255	A	276	ILE	0	0.033	0.013	31.097	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.077	-0.048	25.726	0.005	0.005	0.000	0.000	0.000	0.000
257	A	278	ILE	0	0.006	-0.002	30.072	0.000	0.000	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.918	0.968	26.244	0.050	0.050	0.000	0.000	0.000	0.000
259	A	280	ASP	-1	-0.784	-0.856	31.302	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	281	VAL	0	-0.086	-0.057	30.048	0.004	0.004	0.000	0.000	0.000	0.000
261	A	282	THR	0	0.054	-0.009	33.049	0.003	0.003	0.000	0.000	0.000	0.000
262	A	283	GLU	-1	-0.974	-0.991	34.699	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	284	VAL	0	-0.108	-0.063	28.988	0.004	0.004	0.000	0.000	0.000	0.000
264	A	285	LYS	1	0.963	1.017	32.033	0.035	0.035	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.932	0.969	34.356	-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:2:SER)