FMO DATABASE

FMODB ID: V57V1

Calculation Name: 1SPI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SPI

Chain ID: A

ChEMBL ID:

UniProt ID: P22418

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	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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4917699.223664
FMO2-HF: Nuclear repulsion	4787906.471674
FMO2-HF: Total energy	-129792.75199
FMO2-MP2: Total energy	-130169.278613

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:6:ALA)

Summations of interaction energy for fragment #1(A:6: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.
-4.798	0.536	-0.045	-3.096	-2.192	0.002

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / 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	8	THR	0	-0.048	0.004	3.818	-4.027	1.307	-0.045	-3.096	-2.192	0.002
4	A	9	GLN	0	0.092	0.038	5.930	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	10	THR	0	-0.010	-0.019	9.055	0.160	0.160	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.943	0.949	12.268	0.027	0.027	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.086	0.088	15.144	0.023	0.023	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.884	0.924	15.459	0.345	0.345	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.096	0.043	18.060	0.017	0.017	0.000	0.000	0.000	0.000
10	A	15	ARG	1	0.959	0.957	17.355	0.229	0.229	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.016	-0.008	13.945	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	17	LYN	0	0.020	0.031	15.315	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	18	TYR	0	-0.064	-0.037	12.040	0.036	0.036	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.880	-0.936	13.802	-0.701	-0.701	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.044	-0.018	16.209	0.047	0.047	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.799	-0.898	19.605	-0.279	-0.279	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.017	-0.015	21.911	0.027	0.027	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.048	0.035	24.987	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.028	0.006	28.149	0.002	0.002	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.041	0.025	24.840	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	TRP	0	0.051	0.025	24.143	0.016	0.016	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.070	-0.046	26.937	0.012	0.012	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.006	-0.016	29.062	0.015	0.015	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.859	0.927	22.627	0.289	0.289	0.000	0.000	0.000	0.000
25	A	30	GLN	0	-0.013	-0.004	27.943	0.009	0.009	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.005	0.014	30.894	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.062	-0.001	28.766	0.003	0.003	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.023	-0.042	33.041	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.013	-0.003	35.943	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.020	0.001	39.318	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.006	0.006	38.207	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.837	-0.931	41.028	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.004	-0.015	37.549	0.000	0.000	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.837	-0.903	38.998	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.061	-0.121	37.828	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.035	0.004	34.286	0.001	0.001	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.025	0.039	37.065	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.111	0.063	39.001	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.065	-0.017	36.105	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.001	-0.017	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.013	-0.020	36.016	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.050	-0.006	39.044	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.023	-0.023	33.313	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.016	-0.007	36.294	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.092	0.031	37.765	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	CYS	0	-0.036	-0.012	37.707	0.003	0.003	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.903	0.961	32.533	0.141	0.141	0.000	0.000	0.000	0.000
48	A	53	GLN	0	-0.003	-0.002	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	ILE	0	0.033	0.035	39.712	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.020	-0.016	37.151	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.008	-0.018	37.839	0.001	0.001	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.007	0.015	39.994	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.021	-0.004	41.537	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	GLN	0	-0.063	-0.036	36.274	0.002	0.002	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.888	0.962	41.668	0.069	0.069	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.030	-0.011	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	LYS	1	0.951	0.955	53.166	0.048	0.048	0.000	0.000	0.000	0.000
58	A	83	LEU	0	0.006	-0.014	46.979	0.000	0.000	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.843	-0.914	49.030	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	85	VAL	0	0.037	0.039	50.582	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	VAL	0	-0.013	-0.010	49.246	0.002	0.002	0.000	0.000	0.000	0.000
62	A	87	SER	0	-0.074	-0.063	46.650	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	88	ASN	0	0.041	0.022	47.101	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.917	-0.963	49.348	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	90	VAL	0	-0.019	-0.003	43.428	0.000	0.000	0.000	0.000	0.000	0.000
66	A	91	PHE	0	0.032	0.018	44.222	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	92	SER	0	0.070	0.037	46.323	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	93	SER	0	-0.031	-0.014	45.847	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	94	CYS	0	-0.091	-0.049	42.018	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	95	LEU	0	0.035	0.030	42.999	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	96	ARG	1	0.866	0.974	45.513	0.061	0.061	0.000	0.000	0.000	0.000
72	A	97	SER	0	0.030	0.002	43.748	0.001	0.001	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.081	-0.054	42.599	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	99	GLY	0	0.112	0.064	44.971	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.794	0.996	40.695	0.101	0.101	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.072	-0.041	46.036	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	GLY	0	0.003	0.014	47.871	0.002	0.002	0.000	0.000	0.000	0.000
78	A	103	ILE	0	0.005	0.011	51.043	0.002	0.002	0.000	0.000	0.000	0.000
79	A	104	ILE	0	-0.076	-0.040	47.840	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.004	-0.006	50.259	0.003	0.003	0.000	0.000	0.000	0.000
81	A	106	SER	0	-0.014	-0.027	50.301	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-1.014	-1.020	51.939	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.853	-0.938	53.722	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.976	-0.941	54.420	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.980	-1.000	57.704	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	111	VAL	0	-0.053	-0.046	59.027	0.002	0.002	0.000	0.000	0.000	0.000
87	A	112	PRO	0	-0.005	0.009	57.402	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.009	0.015	56.647	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	114	ALA	0	0.078	0.007	52.493	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.088	-0.075	50.370	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.934	-0.969	53.746	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	117	GLU	-1	-0.841	-0.925	56.159	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	118	SER	0	0.001	-0.006	54.596	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	119	TYR	0	-0.091	-0.003	49.626	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.064	0.029	51.110	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.027	0.004	48.558	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	122	ASN	0	-0.079	-0.036	47.691	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	TYR	0	-0.034	-0.046	42.890	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.052	0.052	48.376	0.002	0.002	0.000	0.000	0.000	0.000
100	A	125	VAL	0	-0.021	-0.021	44.241	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	126	VAL	0	0.010	0.020	47.321	0.002	0.002	0.000	0.000	0.000	0.000
102	A	127	PHE	0	-0.030	-0.041	42.705	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.862	-0.897	46.890	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	129	PRO	0	0.054	0.009	46.592	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.031	-0.002	44.674	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.695	-0.851	45.919	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.023	-0.029	48.262	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	SER	0	0.023	0.015	51.262	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	134	SER	0	-0.035	-0.012	53.266	0.000	0.000	0.000	0.000	0.000	0.000
110	A	135	ASN	0	-0.069	-0.046	46.381	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	ILE	0	0.039	0.023	47.495	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	137	ASP	-1	-0.910	-0.945	48.902	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	138	ALA	0	-0.067	-0.040	49.544	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	ALA	0	-0.006	0.008	45.960	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	VAL	0	-0.060	-0.028	41.871	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	SER	0	-0.046	-0.041	41.483	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.023	0.010	42.039	0.007	0.007	0.000	0.000	0.000	0.000
118	A	143	GLY	0	-0.015	-0.002	41.644	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.036	0.034	42.059	0.002	0.002	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.048	-0.041	42.510	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	146	PHE	0	0.014	0.021	38.306	0.003	0.003	0.000	0.000	0.000	0.000
122	A	147	GLY	0	0.026	-0.004	43.463	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	148	ILE	0	-0.097	-0.051	41.716	0.003	0.003	0.000	0.000	0.000	0.000
124	A	149	TYR	0	0.056	0.024	45.391	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	150	SER	0	0.042	0.009	46.902	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	151	PRO	0	-0.008	-0.010	48.909	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	ASN	0	-0.061	-0.043	50.035	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	ASP	-1	-0.971	-0.980	52.589	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.880	-0.940	52.680	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	155	CYS	0	-0.041	-0.026	56.338	0.002	0.002	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.012	0.004	58.915	0.002	0.002	0.000	0.000	0.000	0.000
132	A	157	VAL	0	-0.084	-0.040	61.126	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	ASP	-1	-0.883	-0.955	64.122	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.102	-0.045	64.094	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	160	ASP	-1	-0.908	-0.947	59.882	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	161	HIS	0	-0.152	-0.082	63.207	0.002	0.002	0.000	0.000	0.000	0.000
137	A	162	ASP	-1	-0.812	-0.908	62.388	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.942	-0.965	63.705	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.984	-0.970	65.505	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	165	SER	0	-0.070	-0.059	66.415	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	166	GLN	0	-0.093	-0.055	67.355	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	LEU	0	0.041	0.031	64.974	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.049	-0.011	67.401	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	169	ALA	0	-0.104	-0.034	69.223	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	GLU	-1	-0.905	-0.993	65.202	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	171	GLU	-1	-0.937	-0.962	60.971	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	172	GLN	0	-0.008	0.008	64.243	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.991	0.997	57.481	0.049	0.049	0.000	0.000	0.000	0.000
149	A	174	CYS	0	-0.014	-0.007	63.348	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	VAL	0	0.020	0.023	62.079	0.001	0.001	0.000	0.000	0.000	0.000
151	A	176	VAL	0	-0.041	-0.015	60.343	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	177	ASN	0	0.037	-0.009	55.660	0.002	0.002	0.000	0.000	0.000	0.000
153	A	178	VAL	0	-0.011	0.010	56.298	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	CYS	0	-0.007	0.009	56.323	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	180	GLN	0	0.039	0.002	50.502	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	181	PRO	0	-0.005	-0.018	53.349	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.010	-0.013	49.593	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	ASP	-1	-0.868	-0.925	48.180	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	184	ASN	0	-0.120	-0.060	47.844	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	185	LEU	0	-0.025	0.019	45.020	0.001	0.001	0.000	0.000	0.000	0.000
161	A	186	LEU	0	-0.053	-0.032	42.773	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	187	ALA	0	0.008	-0.029	39.544	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.037	0.053	40.060	0.005	0.005	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.004	-0.012	38.884	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	190	TYR	0	-0.013	0.011	37.850	0.005	0.005	0.000	0.000	0.000	0.000
166	A	191	CYS	0	-0.069	-0.010	36.016	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	192	MET	0	0.002	0.000	36.376	0.005	0.005	0.000	0.000	0.000	0.000
168	A	193	TYR	0	0.053	0.001	37.507	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	194	SER	0	0.014	-0.008	37.314	0.006	0.006	0.000	0.000	0.000	0.000
170	A	195	SER	0	-0.009	0.018	34.630	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	196	SER	0	-0.116	-0.069	31.550	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	197	VAL	0	0.052	0.017	32.597	0.008	0.008	0.000	0.000	0.000	0.000
173	A	198	ILE	0	-0.034	-0.033	31.071	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	199	PHE	0	0.048	0.026	32.490	0.009	0.009	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.043	-0.030	32.915	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	201	LEU	0	0.072	0.028	33.327	0.009	0.009	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.020	-0.019	34.928	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	203	ILE	0	0.007	-0.009	34.064	0.006	0.006	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.103	0.064	37.745	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.863	0.920	34.362	0.133	0.133	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.014	0.011	32.979	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.042	0.039	33.084	0.007	0.007	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.024	0.026	27.315	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	209	ALA	0	0.030	0.021	30.039	0.014	0.014	0.000	0.000	0.000	0.000
185	A	210	PHE	0	0.007	-0.003	27.753	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	211	THR	0	0.042	0.032	27.062	0.021	0.021	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.024	-0.015	28.256	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.954	-0.969	23.569	-0.235	-0.235	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.011	-0.004	26.905	0.007	0.007	0.000	0.000	0.000	0.000
190	A	215	MET	0	-0.016	-0.015	23.606	0.011	0.011	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.058	-0.022	21.313	0.000	0.000	0.000	0.000	0.000	0.000
192	A	217	GLY	0	0.029	0.019	27.005	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	218	GLU	-1	-0.907	-0.953	26.402	-0.172	-0.172	0.000	0.000	0.000	0.000
194	A	219	PHE	0	-0.062	-0.027	27.692	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	220	VAL	0	0.008	-0.002	22.261	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	221	LEU	0	-0.026	-0.010	23.425	0.020	0.020	0.000	0.000	0.000	0.000
197	A	222	THR	0	-0.060	-0.008	24.095	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	223	SER	0	-0.072	-0.053	25.577	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.935	-0.984	22.910	-0.335	-0.335	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.931	0.953	27.196	0.207	0.207	0.000	0.000	0.000	0.000
201	A	226	ILE	0	-0.026	-0.016	29.544	0.002	0.002	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.012	0.014	31.437	0.004	0.004	0.000	0.000	0.000	0.000
203	A	228	ILE	0	-0.032	-0.003	33.842	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	229	PRO	0	-0.024	-0.003	35.224	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	LYS	1	1.007	0.977	36.616	0.116	0.116	0.000	0.000	0.000	0.000
206	A	231	ALA	0	0.051	0.038	39.402	0.006	0.006	0.000	0.000	0.000	0.000
207	A	232	GLY	0	0.028	-0.010	39.825	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.905	0.963	40.155	0.099	0.099	0.000	0.000	0.000	0.000
209	A	234	ILE	0	-0.026	-0.021	40.099	0.001	0.001	0.000	0.000	0.000	0.000
210	A	235	TYR	0	0.003	0.002	44.593	0.000	0.000	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.019	-0.013	45.988	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	PHE	0	0.092	0.029	48.446	0.001	0.001	0.000	0.000	0.000	0.000
213	A	238	ASN	0	0.026	0.020	52.194	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.847	-0.948	54.318	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	240	GLY	0	0.039	0.026	56.551	0.002	0.002	0.000	0.000	0.000	0.000
216	A	241	ASN	0	-0.021	-0.005	58.563	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	TYR	0	0.114	0.032	58.752	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.956	0.968	61.372	0.040	0.040	0.000	0.000	0.000	0.000
219	A	244	MET	0	-0.196	-0.072	63.345	0.001	0.001	0.000	0.000	0.000	0.000
220	A	245	TRP	0	0.005	0.010	55.479	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	246	PRO	0	-0.036	-0.019	62.497	0.002	0.002	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.897	-0.942	63.458	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	248	LYS	1	0.953	0.982	63.130	0.043	0.043	0.000	0.000	0.000	0.000
224	A	249	LEU	0	0.058	0.000	58.679	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	250	LYS	1	0.901	0.965	59.262	0.039	0.039	0.000	0.000	0.000	0.000
226	A	251	LYS	1	0.995	1.008	60.349	0.045	0.045	0.000	0.000	0.000	0.000
227	A	252	TYR	0	-0.019	0.005	50.550	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	253	MET	0	-0.078	-0.043	53.448	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	254	ASP	-1	-0.927	-0.986	56.066	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	255	ASP	-1	-0.753	-0.867	57.183	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	256	LEU	0	-0.042	0.000	50.504	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.781	0.904	51.891	0.051	0.051	0.000	0.000	0.000	0.000
233	A	258	GLU	-1	-0.974	-0.979	53.442	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	259	PRO	0	-0.066	-0.036	50.942	0.000	0.000	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.083	0.046	52.854	0.000	0.000	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.972	-0.988	51.559	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	262	SER	0	-0.044	-0.034	50.198	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	263	GLN	0	-0.022	0.006	46.801	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.901	0.948	41.917	0.085	0.085	0.000	0.000	0.000	0.000
240	A	265	PRO	0	0.074	0.053	46.354	0.000	0.000	0.000	0.000	0.000	0.000
241	A	266	TYR	0	-0.105	-0.121	46.579	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	267	SER	0	-0.065	-0.021	44.402	0.001	0.001	0.000	0.000	0.000	0.000
243	A	268	SER	0	0.104	0.037	46.250	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	269	ARG	1	0.816	0.903	41.047	0.087	0.087	0.000	0.000	0.000	0.000
245	A	270	TYR	0	0.072	0.029	46.154	0.000	0.000	0.000	0.000	0.000	0.000
246	A	271	ILE	0	-0.073	-0.019	41.916	0.001	0.001	0.000	0.000	0.000	0.000
247	A	272	GLY	0	0.014	0.009	46.342	0.003	0.003	0.000	0.000	0.000	0.000
248	A	273	SER	0	-0.036	0.001	44.407	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	274	LEU	0	0.097	0.056	45.601	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	275	VAL	0	0.020	0.030	40.506	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	276	GLY	0	0.034	0.001	41.035	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	277	ASP	-1	-0.864	-0.958	41.131	-0.090	-0.090	0.000	0.000	0.000	0.000
253	A	278	PHE	0	-0.020	-0.032	41.557	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	279	HIS	1	0.921	0.980	33.798	0.140	0.140	0.000	0.000	0.000	0.000
255	A	280	ARG	1	0.907	0.944	37.697	0.097	0.097	0.000	0.000	0.000	0.000
256	A	281	THR	0	0.062	0.018	38.479	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	282	LEU	0	-0.020	0.009	36.315	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.030	-0.017	31.914	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	284	TYR	0	-0.090	-0.037	33.778	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	285	GLY	0	-0.014	0.000	37.220	0.005	0.005	0.000	0.000	0.000	0.000
261	A	286	GLY	0	-0.016	0.001	39.910	0.001	0.001	0.000	0.000	0.000	0.000
262	A	287	ILE	0	-0.018	-0.012	43.433	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	288	TYR	0	0.009	0.020	45.963	0.002	0.002	0.000	0.000	0.000	0.000
264	A	289	GLY	0	0.045	0.011	47.641	0.000	0.000	0.000	0.000	0.000	0.000
265	A	290	TYR	0	-0.030	-0.028	51.152	0.003	0.003	0.000	0.000	0.000	0.000
266	A	291	PRO	0	-0.038	-0.001	54.083	0.000	0.000	0.000	0.000	0.000	0.000
267	A	292	ARG	1	0.858	0.928	57.460	0.054	0.054	0.000	0.000	0.000	0.000
268	A	293	ASP	-1	-0.823	-0.913	59.439	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	294	ALA	0	-0.015	-0.028	62.673	0.001	0.001	0.000	0.000	0.000	0.000
270	A	295	LYS	1	0.795	0.921	58.551	0.054	0.054	0.000	0.000	0.000	0.000
271	A	296	SER	0	0.082	0.028	63.422	0.002	0.002	0.000	0.000	0.000	0.000
272	A	297	LYS	1	0.930	0.955	63.082	0.041	0.041	0.000	0.000	0.000	0.000
273	A	298	ASN	0	0.072	0.052	62.474	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	299	GLY	0	0.024	0.025	59.106	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.868	0.915	55.937	0.058	0.058	0.000	0.000	0.000	0.000
276	A	301	LEU	0	0.055	0.037	50.971	0.002	0.002	0.000	0.000	0.000	0.000
277	A	302	ARG	1	0.957	0.979	54.024	0.065	0.065	0.000	0.000	0.000	0.000
278	A	303	LEU	0	0.063	0.025	53.528	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	304	LEU	0	0.027	0.005	52.050	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	305	TYR	0	0.020	-0.001	51.019	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	306	GLU	-1	-0.754	-0.874	48.401	-0.072	-0.072	0.000	0.000	0.000	0.000
282	A	307	CYS	0	-0.024	-0.001	48.172	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	308	ALA	0	0.055	0.086	48.627	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	309	PRO	0	-0.016	0.010	45.205	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	310	MET	0	-0.019	-0.008	43.545	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	311	SER	0	-0.081	-0.117	43.748	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	312	PHE	0	0.065	0.035	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	313	ILE	0	-0.009	0.005	38.142	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	314	VAL	0	0.000	-0.002	39.394	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.921	-0.943	40.803	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	316	GLN	0	-0.040	-0.006	37.772	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	317	ALA	0	-0.066	-0.041	36.574	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	318	GLY	0	-0.019	-0.009	37.590	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	319	GLY	0	-0.044	-0.038	40.127	0.006	0.006	0.000	0.000	0.000	0.000
295	A	320	LYS	1	0.905	0.948	42.635	0.092	0.092	0.000	0.000	0.000	0.000
296	A	321	GLY	0	0.091	0.013	46.183	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	322	SER	0	-0.011	-0.003	48.592	0.000	0.000	0.000	0.000	0.000	0.000
298	A	323	ASP	-1	-0.818	-0.905	52.383	-0.059	-0.059	0.000	0.000	0.000	0.000
299	A	324	GLY	0	-0.081	-0.060	54.947	0.003	0.003	0.000	0.000	0.000	0.000
300	A	325	HIS	0	-0.105	-0.053	56.716	0.001	0.001	0.000	0.000	0.000	0.000
301	A	326	GLN	0	0.062	0.031	55.354	0.000	0.000	0.000	0.000	0.000	0.000
302	A	327	ARG	1	0.967	0.985	48.675	0.077	0.077	0.000	0.000	0.000	0.000
303	A	328	ILE	0	0.007	-0.017	50.849	0.002	0.002	0.000	0.000	0.000	0.000
304	A	329	LEU	0	-0.089	-0.015	46.570	0.000	0.000	0.000	0.000	0.000	0.000
305	A	330	ASP	-1	-0.846	-0.905	51.109	-0.069	-0.069	0.000	0.000	0.000	0.000
306	A	331	ILE	0	-0.089	-0.050	54.247	0.002	0.002	0.000	0.000	0.000	0.000
307	A	332	GLN	0	-0.001	0.008	55.715	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	333	PRO	0	-0.018	-0.022	55.572	0.002	0.002	0.000	0.000	0.000	0.000
309	A	334	THR	0	0.008	0.004	58.710	0.001	0.001	0.000	0.000	0.000	0.000
310	A	335	GLU	-1	-0.868	-0.964	60.637	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	336	ILE	0	0.032	0.036	58.443	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	337	HIS	1	0.920	0.963	58.241	0.052	0.052	0.000	0.000	0.000	0.000
313	A	338	GLN	0	-0.049	-0.016	59.026	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	339	ARG	1	0.878	0.957	58.207	0.049	0.049	0.000	0.000	0.000	0.000
315	A	340	VAL	0	0.097	0.028	54.850	0.002	0.002	0.000	0.000	0.000	0.000
316	A	341	PRO	0	-0.158	-0.059	56.087	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	342	LEU	0	0.071	0.037	49.175	0.000	0.000	0.000	0.000	0.000	0.000
318	A	343	TYR	0	0.006	-0.022	51.108	0.003	0.003	0.000	0.000	0.000	0.000
319	A	344	ILE	0	-0.035	-0.017	44.967	0.000	0.000	0.000	0.000	0.000	0.000
320	A	345	GLY	0	0.074	0.056	43.638	0.000	0.000	0.000	0.000	0.000	0.000
321	A	346	SER	0	-0.024	-0.019	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	347	VAL	0	0.057	0.029	43.351	0.003	0.003	0.000	0.000	0.000	0.000
323	A	348	GLU	-1	-0.931	-0.951	44.562	-0.083	-0.083	0.000	0.000	0.000	0.000
324	A	349	GLU	-1	-0.796	-0.869	45.874	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	350	VAL	0	-0.073	-0.029	47.197	0.002	0.002	0.000	0.000	0.000	0.000
326	A	351	GLU	-1	-0.901	-0.967	48.810	-0.071	-0.071	0.000	0.000	0.000	0.000
327	A	352	LYS	1	0.835	0.955	50.554	0.070	0.070	0.000	0.000	0.000	0.000
328	A	353	LEU	0	0.008	-0.023	52.229	0.003	0.003	0.000	0.000	0.000	0.000
329	A	354	GLU	-1	-0.790	-0.905	53.327	-0.063	-0.063	0.000	0.000	0.000	0.000
330	A	355	LYS	1	0.872	0.949	55.562	0.056	0.056	0.000	0.000	0.000	0.000
331	A	356	TYR	0	-0.123	-0.059	56.472	0.002	0.002	0.000	0.000	0.000	0.000
332	A	357	LEU	0	-0.084	-0.030	57.074	0.003	0.003	0.000	0.000	0.000	0.000
333	A	358	ALA	0	0.016	0.025	60.802	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)