FMO DATABASE

FMODB ID: V54M1

Calculation Name: 1IY9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IY9

Chain ID: A

ChEMBL ID:

UniProt ID: P70998

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3969045.73373
FMO2-HF: Nuclear repulsion	3860634.509518
FMO2-HF: Total energy	-108411.224212
FMO2-MP2: Total energy	-108729.935122

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.
-3.924	0.464	0.188	-2.175	-2.401	0.012

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 : 0.027 / q_NPA : 0.014

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	0.003	0.019	2.866	-3.650	0.304	0.190	-2.058	-2.085	0.012
4	A	5	TRP	0	-0.062	-0.050	4.598	-1.356	-1.308	-0.001	-0.021	-0.026	0.000
5	A	6	TYR	0	-0.030	-0.018	8.059	0.187	0.187	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.064	-0.051	11.352	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.736	-0.842	14.688	-0.157	-0.157	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.846	0.907	18.188	0.066	0.066	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.057	0.016	20.971	0.020	0.020	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.018	-0.001	23.607	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.966	0.977	24.104	0.028	0.028	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.026	-0.025	24.121	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.019	0.010	23.035	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.017	0.001	20.092	0.020	0.020	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.006	0.043	17.528	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.017	-0.019	12.277	0.050	0.050	0.000	0.000	0.000	0.000
17	A	18	MET	0	0.030	0.024	11.688	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.856	0.931	3.684	5.416	5.712	0.001	-0.075	-0.222	0.000
19	A	20	VAL	0	-0.020	-0.016	6.068	0.020	0.020	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.051	-0.034	4.253	-1.253	-1.231	-0.001	-0.020	-0.002	0.000
21	A	22	LYS	1	0.767	0.861	5.017	0.316	0.384	-0.001	-0.001	-0.066	0.000
22	A	23	THR	0	0.031	0.020	7.175	0.101	0.101	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.091	-0.041	10.461	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.055	-0.049	13.492	0.039	0.039	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.016	0.008	14.456	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.833	-0.897	16.612	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.028	-0.008	20.301	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.036	-0.010	23.207	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.867	-0.940	26.107	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.071	-0.043	28.241	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.008	0.001	24.461	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.069	-0.040	16.908	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.010	0.006	19.514	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.797	-0.907	14.886	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	36	MET	0	0.002	0.033	15.915	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.003	-0.015	10.040	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.771	-0.863	9.373	-1.018	-1.018	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.026	-0.038	8.843	-0.210	-0.210	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.875	-0.923	7.714	-1.483	-1.483	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.886	-0.922	9.822	-0.515	-0.515	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.012	-0.021	12.813	0.106	0.106	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.035	0.036	13.667	0.088	0.088	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.029	-0.021	13.582	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.034	-0.018	14.323	0.042	0.042	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.022	0.010	15.655	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.005	-0.016	13.538	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.006	0.000	18.328	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.855	-0.925	21.453	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.030	-0.009	18.105	0.010	0.010	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.073	-0.041	18.622	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.006	-0.007	17.184	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.003	0.021	19.694	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.025	-0.040	20.626	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.005	-0.012	17.236	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.809	-0.904	17.661	-0.349	-0.349	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.749	0.885	16.231	0.582	0.582	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.824	-0.878	20.117	-0.288	-0.288	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.740	-0.870	22.529	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.034	-0.003	23.995	0.023	0.023	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.010	0.003	26.412	0.019	0.019	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.019	-0.011	27.073	0.015	0.015	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.796	0.892	25.902	0.184	0.184	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.725	-0.866	30.285	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.023	0.001	32.209	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.007	0.030	32.218	0.010	0.010	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.009	-0.002	34.460	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.006	-0.003	34.436	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.041	0.037	37.574	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.026	0.030	38.735	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.032	-0.013	38.996	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.004	-0.010	40.106	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.051	-0.047	43.613	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.003	0.004	45.617	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.005	0.006	47.352	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.083	-0.066	48.634	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.012	0.032	44.424	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.799	-0.880	46.005	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.006	-0.002	45.182	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.008	0.003	39.649	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.016	0.002	39.254	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.008	0.003	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.002	-0.007	35.679	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.032	0.021	31.760	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.041	0.012	30.055	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.020	-0.003	28.317	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.741	-0.865	24.253	-0.176	-0.176	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.006	-0.010	26.131	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.036	0.003	27.905	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.006	-0.017	28.827	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.019	0.012	31.973	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.748	0.844	26.516	0.185	0.185	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.752	-0.844	31.416	-0.145	-0.145	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.017	-0.010	34.099	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.033	-0.016	35.216	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.792	0.892	32.070	0.145	0.145	0.000	0.000	0.000	0.000
96	A	97	HIS	1	0.836	0.914	38.530	0.094	0.094	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.009	-0.005	41.934	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.024	-0.008	44.855	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.008	0.013	41.300	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.777	0.878	44.133	0.056	0.056	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.827	0.894	42.869	0.054	0.054	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.006	0.004	38.443	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.002	-0.009	38.851	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.005	0.005	31.567	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.026	0.000	36.075	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.830	-0.932	30.171	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.050	0.044	30.696	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.751	-0.861	26.218	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.006	-0.015	28.519	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.829	0.911	24.690	0.034	0.034	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.013	0.026	23.978	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.009	0.021	24.712	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.974	-0.981	25.322	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.042	-0.062	20.517	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.046	0.008	21.262	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.766	0.876	23.131	0.095	0.095	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.840	0.952	19.703	0.120	0.120	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.019	-0.022	16.790	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.044	0.034	18.528	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.048	0.034	21.124	0.020	0.020	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.055	-0.051	21.454	0.025	0.025	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.063	-0.011	21.965	0.009	0.009	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.085	0.042	25.414	0.015	0.015	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.006	-0.003	27.223	0.015	0.015	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.852	0.898	28.816	0.104	0.104	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.012	0.026	29.514	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.905	-0.961	31.719	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.820	-0.892	34.968	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.001	-0.006	37.515	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.796	0.912	39.876	0.082	0.082	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.022	-0.010	35.322	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.856	-0.896	38.785	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.025	0.011	33.039	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.065	-0.049	36.327	0.006	0.006	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.021	0.006	32.958	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.884	-0.959	35.282	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.817	-0.919	36.105	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.020	0.015	36.942	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.022	0.006	35.223	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.013	-0.020	40.336	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.029	0.036	41.014	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.004	0.014	40.108	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.000	0.003	43.788	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.867	0.918	44.503	0.035	0.035	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.023	-0.001	45.431	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.899	-0.950	47.976	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.042	-0.029	51.234	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.017	0.019	46.999	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.047	-0.021	43.631	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.800	-0.874	46.250	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.020	-0.005	40.859	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.015	0.001	40.459	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.048	-0.004	35.940	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.017	-0.024	35.995	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.835	-0.894	29.774	-0.116	-0.116	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.013	0.002	32.434	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.005	-0.023	34.133	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.849	-0.916	36.316	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.046	-0.010	36.627	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.007	-0.010	35.020	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.066	0.036	37.241	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.042	-0.033	39.582	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.028	0.039	43.312	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.041	-0.043	44.510	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.003	0.007	43.799	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.015	-0.006	47.354	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.014	0.004	48.762	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.027	-0.002	50.287	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.842	0.925	41.820	0.049	0.049	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.016	0.006	46.345	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.011	0.004	38.973	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.040	0.008	40.255	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.047	0.028	45.383	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.021	0.012	46.742	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.015	-0.010	41.309	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.001	-0.006	45.511	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.768	0.886	48.790	0.037	0.037	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.028	0.020	45.927	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.052	-0.021	44.984	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.826	0.891	48.402	0.054	0.054	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.839	-0.901	51.425	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.817	-0.893	51.707	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.020	0.002	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.043	-0.036	43.662	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.003	-0.012	40.118	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.003	-0.004	36.665	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.040	0.025	36.268	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.015	0.024	29.108	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.049	-0.048	33.931	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.746	-0.845	29.924	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.019	0.005	29.601	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.002	-0.007	31.902	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	TRP	0	-0.057	-0.025	30.675	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.070	-0.041	26.387	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.043	-0.033	30.845	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.045	0.024	33.622	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.898	-0.960	36.934	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.031	0.005	34.855	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.036	0.024	35.063	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.033	-0.031	38.647	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.069	-0.037	41.248	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.040	0.036	38.337	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.013	-0.014	41.567	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.744	0.836	43.414	0.048	0.048	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.762	-0.878	43.862	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.033	-0.010	42.781	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.889	0.945	46.054	0.052	0.052	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.908	-0.940	48.880	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.089	-0.034	47.979	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.021	-0.003	46.031	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.015	0.009	50.385	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.027	-0.005	48.144	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.029	-0.030	45.037	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.810	0.910	44.169	0.068	0.068	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.049	0.037	38.716	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.023	-0.038	36.012	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.033	-0.028	33.860	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.008	-0.014	31.259	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.065	-0.032	26.302	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.015	0.020	24.208	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.026	-0.014	21.383	0.005	0.005	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.012	-0.038	17.833	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.012	-0.012	20.754	0.015	0.015	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.017	0.000	23.666	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.055	-0.030	25.230	0.011	0.011	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.006	0.025	25.383	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.073	-0.033	26.083	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	TRP	0	0.049	0.020	28.043	0.006	0.006	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.005	-0.008	30.613	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.011	-0.008	31.280	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.037	0.021	36.257	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.022	-0.013	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.028	0.021	42.059	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.046	-0.056	45.362	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.845	0.907	48.091	0.048	0.048	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.803	0.894	51.144	0.047	0.047	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.024	-0.032	49.313	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.738	-0.854	48.686	-0.067	-0.067	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.026	0.015	44.075	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.005	-0.016	44.857	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.038	-0.014	47.810	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.044	0.006	46.111	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.801	-0.888	49.232	-0.060	-0.060	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.841	-0.903	48.387	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.060	-0.055	49.124	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.819	0.927	46.636	0.071	0.071	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.031	-0.015	43.488	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.019	-0.015	41.919	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.931	-0.955	41.787	-0.092	-0.092	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.044	-0.032	37.321	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.942	-0.957	32.535	-0.147	-0.147	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.067	-0.040	32.780	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.864	0.921	25.522	0.222	0.222	0.000	0.000	0.000	0.000
254	A	255	TYR	0	-0.017	-0.006	29.328	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.013	-0.025	31.610	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.019	-0.007	34.989	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.888	0.934	38.169	0.082	0.082	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.878	-0.939	40.794	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.007	-0.005	35.246	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	HIS	0	-0.007	0.022	38.670	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.805	0.881	40.494	0.077	0.077	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.007	0.000	39.299	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.022	0.020	37.313	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	PHE	0	0.001	-0.005	38.525	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.069	-0.022	41.038	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.002	0.009	38.823	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.023	0.010	36.644	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.814	0.879	39.973	0.069	0.069	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.048	0.005	34.775	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.028	0.025	36.823	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.013	-0.015	39.715	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.870	-0.911	43.123	-0.064	-0.064	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.026	0.017	37.934	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.035	0.004	42.513	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)