FMO DATABASE

FMODB ID: G6981

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4918869.203314
FMO2-HF: Nuclear repulsion	4789067.080162
FMO2-HF: Total energy	-129802.123152
FMO2-MP2: Total energy	-130177.29326

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.
-2.395	1.065	-0.013	-1.93	-1.517	0.004

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 : 0.034 / 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	-0.028	0.000	3.465	-1.702	1.758	-0.013	-1.930	-1.517	0.004
4	A	9	GLN	0	0.041	0.018	5.440	0.051	0.051	0.000	0.000	0.000	0.000
5	A	10	THR	0	0.006	-0.009	8.830	0.162	0.162	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.948	0.949	12.058	0.032	0.032	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.047	0.044	15.071	0.016	0.016	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.911	0.948	15.093	0.294	0.294	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.071	0.050	17.738	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	ARG	1	0.913	0.947	17.467	0.216	0.216	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.017	-0.015	14.333	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	17	LYN	0	0.037	0.029	15.094	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	18	TYR	0	-0.035	-0.033	11.811	0.001	0.001	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.902	-0.943	13.856	-0.695	-0.695	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.042	-0.003	16.233	0.048	0.048	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.780	-0.874	19.469	-0.277	-0.277	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.001	-0.005	22.012	0.022	0.022	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.012	-0.006	25.187	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.038	0.009	28.278	0.003	0.003	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.048	0.033	24.979	0.005	0.005	0.000	0.000	0.000	0.000
21	A	26	TRP	0	0.048	0.020	24.516	0.005	0.005	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.036	-0.018	27.381	0.009	0.009	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.019	0.000	28.985	0.013	0.013	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.777	0.849	23.070	0.296	0.296	0.000	0.000	0.000	0.000
25	A	30	GLN	0	-0.035	-0.015	28.489	0.015	0.015	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.024	-0.009	31.199	0.007	0.007	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.048	-0.002	28.493	0.005	0.005	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.024	-0.023	33.306	0.001	0.001	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.006	-0.014	35.418	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.001	0.014	38.990	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.013	-0.013	37.823	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.900	-0.955	41.140	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.031	0.025	38.129	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.787	-0.918	39.267	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.056	-0.039	37.436	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.002	-0.011	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.017	0.019	36.862	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.087	0.050	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.006	-0.004	36.482	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.016	-0.010	34.805	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	46	SER	0	-0.019	-0.017	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.013	-0.004	38.974	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.048	-0.014	33.990	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.018	-0.002	36.451	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.079	0.031	37.589	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	CYS	0	-0.033	-0.024	37.929	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.773	0.879	31.763	0.148	0.148	0.000	0.000	0.000	0.000
48	A	53	GLN	0	0.002	0.005	36.845	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.002	0.000	40.016	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.004	0.002	37.151	0.003	0.003	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.009	-0.008	38.011	0.002	0.002	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.002	0.011	40.118	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.025	-0.017	41.602	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	GLN	0	-0.082	-0.048	35.961	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.908	0.973	41.332	0.067	0.067	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.008	0.003	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	LYS	1	0.955	0.950	53.105	0.047	0.047	0.000	0.000	0.000	0.000
58	A	83	LEU	0	0.032	0.018	46.443	0.000	0.000	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.844	-0.896	48.885	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	85	VAL	0	0.002	0.002	50.682	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	VAL	0	-0.017	-0.016	49.107	0.002	0.002	0.000	0.000	0.000	0.000
62	A	87	SER	0	-0.015	-0.034	46.450	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	88	ASN	0	-0.016	-0.018	47.199	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.916	-0.942	49.670	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	90	VAL	0	-0.042	-0.026	43.747	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	91	PHE	0	0.027	0.005	43.497	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	92	SER	0	0.091	0.041	46.289	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	93	SER	0	-0.041	-0.026	45.953	0.000	0.000	0.000	0.000	0.000	0.000
69	A	94	CYS	0	-0.105	-0.033	42.065	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	95	LEU	0	-0.005	0.003	42.986	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	96	ARG	1	0.921	0.967	45.393	0.059	0.059	0.000	0.000	0.000	0.000
72	A	97	SER	0	-0.022	0.005	42.650	0.002	0.002	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.041	-0.028	43.075	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	99	GLY	0	0.103	0.048	45.293	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.785	0.933	41.308	0.098	0.098	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.054	-0.059	45.660	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	102	GLY	0	0.028	0.032	48.212	0.002	0.002	0.000	0.000	0.000	0.000
78	A	103	ILE	0	-0.009	0.020	51.545	0.003	0.003	0.000	0.000	0.000	0.000
79	A	104	ILE	0	-0.053	-0.025	47.972	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.022	0.016	50.765	0.003	0.003	0.000	0.000	0.000	0.000
81	A	106	SER	0	-0.069	-0.075	50.400	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.879	-0.942	51.672	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.881	-0.945	54.104	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.772	-0.832	53.882	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.975	-0.989	57.645	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	111	VAL	0	-0.016	-0.025	59.630	0.002	0.002	0.000	0.000	0.000	0.000
87	A	112	PRO	0	-0.034	0.004	57.379	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.033	0.013	57.271	0.000	0.000	0.000	0.000	0.000	0.000
89	A	114	ALA	0	-0.014	-0.017	51.976	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.085	-0.043	50.385	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.907	-0.959	53.747	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	117	GLU	-1	-0.749	-0.871	55.992	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	118	SER	0	-0.032	-0.007	55.018	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	119	TYR	0	-0.057	-0.021	50.071	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.034	0.011	51.187	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.024	-0.001	48.815	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	122	ASN	0	-0.120	-0.056	48.264	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	TYR	0	-0.003	-0.008	43.698	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.077	0.068	48.826	0.001	0.001	0.000	0.000	0.000	0.000
100	A	125	VAL	0	-0.057	-0.039	44.413	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	126	VAL	0	0.001	0.016	47.614	0.003	0.003	0.000	0.000	0.000	0.000
102	A	127	PHE	0	-0.013	-0.036	42.397	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.762	-0.863	47.232	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	129	PRO	0	0.022	0.010	46.752	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.021	-0.013	44.394	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.748	-0.864	45.598	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.026	-0.018	47.866	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	SER	0	0.051	0.020	50.945	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	134	SER	0	-0.011	-0.009	52.564	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	ASN	0	-0.104	-0.051	46.010	0.001	0.001	0.000	0.000	0.000	0.000
111	A	136	ILE	0	0.015	0.003	47.830	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	137	ASP	-1	-0.926	-0.958	48.991	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	138	ALA	0	-0.064	-0.042	49.580	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	ALA	0	0.001	0.022	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	VAL	0	-0.029	-0.015	41.780	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	141	SER	0	-0.054	-0.041	41.237	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.026	0.029	41.801	0.005	0.005	0.000	0.000	0.000	0.000
118	A	143	GLY	0	-0.026	-0.021	41.491	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.037	0.034	41.903	0.003	0.003	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.063	-0.041	42.345	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	146	PHE	0	0.015	0.013	38.362	0.003	0.003	0.000	0.000	0.000	0.000
122	A	147	GLY	0	0.018	0.009	43.672	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	148	ILE	0	-0.034	-0.018	41.657	0.002	0.002	0.000	0.000	0.000	0.000
124	A	149	TYR	0	0.015	-0.002	45.510	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	150	SER	0	0.045	0.003	47.298	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	151	PRO	0	0.014	0.023	49.322	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	ASN	0	-0.078	-0.049	50.321	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	ASP	-1	-0.922	-0.960	52.983	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.858	-0.916	52.484	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	155	CYS	0	-0.027	-0.013	56.226	0.002	0.002	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.028	-0.018	59.128	0.002	0.002	0.000	0.000	0.000	0.000
132	A	157	VAL	0	-0.052	-0.020	61.381	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	ASP	-1	-0.891	-0.944	64.289	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.098	-0.068	64.216	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	160	ASP	-1	-0.845	-0.880	60.473	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	161	HIS	0	-0.109	-0.062	63.181	0.002	0.002	0.000	0.000	0.000	0.000
137	A	162	ASP	-1	-0.886	-0.945	61.844	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.921	-0.953	63.663	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-1.000	-0.983	65.447	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	165	SER	0	-0.052	-0.044	66.500	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	166	GLN	0	-0.087	-0.058	67.607	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	LEU	0	0.068	0.040	64.792	0.001	0.001	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.063	-0.025	67.606	0.000	0.000	0.000	0.000	0.000	0.000
144	A	169	ALA	0	-0.083	-0.050	69.503	0.001	0.001	0.000	0.000	0.000	0.000
145	A	170	GLU	-1	-0.889	-0.942	65.174	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	171	GLU	-1	-0.931	-0.957	60.692	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	172	GLN	0	-0.087	-0.041	63.869	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.827	0.869	58.345	0.048	0.048	0.000	0.000	0.000	0.000
149	A	174	CYS	0	-0.030	0.005	63.800	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	VAL	0	0.008	-0.003	62.594	0.001	0.001	0.000	0.000	0.000	0.000
151	A	176	VAL	0	-0.035	-0.007	60.458	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	177	ASN	0	0.017	-0.018	54.909	0.002	0.002	0.000	0.000	0.000	0.000
153	A	178	VAL	0	-0.013	0.003	56.453	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	CYS	0	-0.023	-0.013	56.252	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	180	GLN	0	0.022	-0.002	50.720	0.001	0.001	0.000	0.000	0.000	0.000
156	A	181	PRO	0	-0.037	-0.029	53.108	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.025	0.008	49.653	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	183	ASP	-1	-0.900	-0.942	48.106	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	184	ASN	0	-0.037	-0.025	47.534	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	185	LEU	0	-0.040	-0.002	44.852	0.001	0.001	0.000	0.000	0.000	0.000
161	A	186	LEU	0	-0.027	-0.005	42.656	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	187	ALA	0	-0.046	-0.029	39.422	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.037	0.025	40.277	0.005	0.005	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.007	-0.026	39.221	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.015	0.028	37.457	0.004	0.004	0.000	0.000	0.000	0.000
166	A	191	CYS	0	-0.042	-0.002	36.932	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	192	MET	0	-0.025	0.006	35.526	0.008	0.008	0.000	0.000	0.000	0.000
168	A	193	TYR	0	0.041	-0.004	36.743	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	194	SER	0	-0.006	-0.031	36.951	0.006	0.006	0.000	0.000	0.000	0.000
170	A	195	SER	0	-0.035	-0.017	33.607	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	196	SER	0	-0.036	-0.017	31.200	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	197	VAL	0	0.027	0.020	32.412	0.009	0.009	0.000	0.000	0.000	0.000
173	A	198	ILE	0	-0.036	-0.006	30.829	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	199	PHE	0	0.087	0.037	32.890	0.009	0.009	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.053	-0.035	33.007	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	201	LEU	0	0.034	0.017	33.231	0.009	0.009	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.058	-0.049	35.166	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	203	ILE	0	0.067	0.027	34.206	0.005	0.005	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.123	0.064	37.600	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.839	0.916	34.010	0.135	0.135	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.010	0.014	33.263	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.022	0.040	33.585	0.004	0.004	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.029	-0.034	27.007	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	209	ALA	0	-0.001	0.007	29.905	0.014	0.014	0.000	0.000	0.000	0.000
185	A	210	PHE	0	0.036	0.017	27.284	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	211	THR	0	0.009	-0.005	27.459	0.022	0.022	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.031	-0.002	27.832	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.847	-0.924	23.604	-0.224	-0.224	0.000	0.000	0.000	0.000
189	A	214	PRO	0	-0.006	-0.018	26.703	0.009	0.009	0.000	0.000	0.000	0.000
190	A	215	MET	0	-0.086	-0.036	22.784	0.013	0.013	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.027	-0.022	21.325	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	217	GLY	0	0.037	0.047	26.730	0.003	0.003	0.000	0.000	0.000	0.000
193	A	218	GLU	-1	-0.810	-0.906	27.061	-0.159	-0.159	0.000	0.000	0.000	0.000
194	A	219	PHE	0	-0.021	-0.005	27.729	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	220	VAL	0	0.005	-0.003	22.230	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	221	LEU	0	-0.009	-0.003	22.901	0.017	0.017	0.000	0.000	0.000	0.000
197	A	222	THR	0	-0.017	-0.004	23.762	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	223	SER	0	-0.073	-0.051	25.627	0.006	0.006	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.825	-0.888	23.581	-0.278	-0.278	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.817	0.905	26.513	0.232	0.232	0.000	0.000	0.000	0.000
201	A	226	ILE	0	0.000	-0.001	29.513	0.003	0.003	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.008	0.008	31.613	0.007	0.007	0.000	0.000	0.000	0.000
203	A	228	ILE	0	-0.028	0.001	33.854	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	229	PRO	0	-0.026	-0.009	34.959	0.002	0.002	0.000	0.000	0.000	0.000
205	A	230	LYS	1	0.869	0.912	36.475	0.096	0.096	0.000	0.000	0.000	0.000
206	A	231	ALA	0	0.042	0.044	39.160	0.005	0.005	0.000	0.000	0.000	0.000
207	A	232	GLY	0	0.045	0.030	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.872	0.926	40.161	0.087	0.087	0.000	0.000	0.000	0.000
209	A	234	ILE	0	0.000	-0.010	39.923	0.002	0.002	0.000	0.000	0.000	0.000
210	A	235	TYR	0	-0.026	-0.030	44.308	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.020	-0.032	45.658	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	PHE	0	0.066	0.031	48.061	0.000	0.000	0.000	0.000	0.000	0.000
213	A	238	ASN	0	0.021	0.009	51.748	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.759	-0.871	53.756	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	240	GLY	0	0.004	0.011	56.051	0.002	0.002	0.000	0.000	0.000	0.000
216	A	241	ASN	0	-0.060	-0.040	57.961	0.000	0.000	0.000	0.000	0.000	0.000
217	A	242	TYR	0	0.011	-0.025	58.081	0.001	0.001	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.931	0.961	61.225	0.035	0.035	0.000	0.000	0.000	0.000
219	A	244	MET	0	-0.095	-0.041	63.082	0.001	0.001	0.000	0.000	0.000	0.000
220	A	245	TRP	0	0.021	0.026	55.165	0.000	0.000	0.000	0.000	0.000	0.000
221	A	246	PRO	0	-0.006	-0.008	62.448	0.001	0.001	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.852	-0.914	63.385	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	248	LYS	1	0.864	0.917	63.162	0.040	0.040	0.000	0.000	0.000	0.000
224	A	249	LEU	0	0.011	0.001	59.094	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	250	LYS	1	0.853	0.931	58.942	0.035	0.035	0.000	0.000	0.000	0.000
226	A	251	LYS	1	0.951	0.988	59.690	0.041	0.041	0.000	0.000	0.000	0.000
227	A	252	TYR	0	-0.014	-0.028	50.524	0.000	0.000	0.000	0.000	0.000	0.000
228	A	253	MET	0	-0.048	-0.011	52.432	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	254	ASP	-1	-0.839	-0.924	55.720	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	255	ASP	-1	-0.825	-0.875	56.070	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	256	LEU	0	-0.041	-0.012	50.614	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.765	0.865	51.457	0.046	0.046	0.000	0.000	0.000	0.000
233	A	258	GLU	-1	-0.921	-0.954	53.271	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	259	PRO	0	-0.054	-0.033	50.889	0.000	0.000	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.006	0.022	52.965	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.903	-0.942	50.553	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	262	SER	0	-0.030	-0.022	50.394	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	263	GLN	0	-0.070	-0.039	46.584	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.865	0.928	42.794	0.069	0.069	0.000	0.000	0.000	0.000
240	A	265	PRO	0	0.092	0.063	46.219	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	266	TYR	0	-0.062	-0.062	46.273	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	267	SER	0	-0.056	-0.021	44.121	0.002	0.002	0.000	0.000	0.000	0.000
243	A	268	SER	0	0.073	0.045	45.690	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	269	ARG	1	0.820	0.889	41.637	0.073	0.073	0.000	0.000	0.000	0.000
245	A	270	TYR	0	0.017	0.017	45.899	0.000	0.000	0.000	0.000	0.000	0.000
246	A	271	ILE	0	-0.011	-0.005	41.562	0.002	0.002	0.000	0.000	0.000	0.000
247	A	272	GLY	0	-0.001	0.009	46.184	0.003	0.003	0.000	0.000	0.000	0.000
248	A	273	SER	0	-0.022	-0.009	44.395	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	274	LEU	0	0.026	0.029	45.338	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	275	VAL	0	0.037	0.010	40.605	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	276	GLY	0	0.034	0.016	40.593	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	277	ASP	-1	-0.785	-0.906	40.653	-0.085	-0.085	0.000	0.000	0.000	0.000
253	A	278	PHE	0	0.020	0.029	41.097	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	279	HIS	1	0.922	0.955	33.764	0.132	0.132	0.000	0.000	0.000	0.000
255	A	280	ARG	1	0.848	0.925	37.398	0.086	0.086	0.000	0.000	0.000	0.000
256	A	281	THR	0	-0.021	-0.028	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	282	LEU	0	-0.026	-0.016	36.364	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.010	0.003	31.761	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	284	TYR	0	-0.071	-0.030	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	285	GLY	0	0.012	0.013	36.984	0.005	0.005	0.000	0.000	0.000	0.000
261	A	286	GLY	0	-0.050	-0.016	39.808	0.001	0.001	0.000	0.000	0.000	0.000
262	A	287	ILE	0	-0.023	-0.020	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	288	TYR	0	0.039	0.022	45.727	0.003	0.003	0.000	0.000	0.000	0.000
264	A	289	GLY	0	0.014	-0.004	47.524	0.000	0.000	0.000	0.000	0.000	0.000
265	A	290	TYR	0	-0.022	-0.022	51.077	0.003	0.003	0.000	0.000	0.000	0.000
266	A	291	PRO	0	0.004	0.018	53.928	0.000	0.000	0.000	0.000	0.000	0.000
267	A	292	ARG	1	0.793	0.885	57.173	0.050	0.050	0.000	0.000	0.000	0.000
268	A	293	ASP	-1	-0.781	-0.877	59.561	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	294	ALA	0	0.005	-0.006	62.534	0.001	0.001	0.000	0.000	0.000	0.000
270	A	295	LYS	1	0.856	0.934	58.206	0.050	0.050	0.000	0.000	0.000	0.000
271	A	296	SER	0	0.006	0.003	63.347	0.001	0.001	0.000	0.000	0.000	0.000
272	A	297	LYS	1	0.933	0.952	62.988	0.037	0.037	0.000	0.000	0.000	0.000
273	A	298	ASN	0	0.047	0.023	62.493	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	299	GLY	0	0.049	0.036	58.859	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.852	0.920	54.926	0.057	0.057	0.000	0.000	0.000	0.000
276	A	301	LEU	0	-0.024	-0.002	50.860	0.001	0.001	0.000	0.000	0.000	0.000
277	A	302	ARG	1	0.775	0.831	50.959	0.066	0.066	0.000	0.000	0.000	0.000
278	A	303	LEU	0	0.014	0.002	53.140	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	304	LEU	0	0.049	0.016	51.842	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	305	TYR	0	0.042	0.030	50.926	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	306	GLU	-1	-0.776	-0.863	48.318	-0.069	-0.069	0.000	0.000	0.000	0.000
282	A	307	CYS	0	-0.061	-0.026	47.890	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	308	ALA	0	0.065	0.050	48.530	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	309	PRO	0	0.019	0.009	45.418	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	310	MET	0	-0.004	-0.007	43.520	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	311	SER	0	-0.038	-0.045	43.695	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	312	PHE	0	0.044	0.027	41.217	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	313	ILE	0	-0.001	0.008	38.350	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	314	VAL	0	-0.032	-0.024	39.483	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.794	-0.875	40.806	-0.086	-0.086	0.000	0.000	0.000	0.000
291	A	316	GLN	0	-0.044	-0.006	37.775	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	317	ALA	0	-0.049	-0.012	36.462	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	318	GLY	0	0.007	0.001	37.481	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	319	GLY	0	-0.030	-0.018	39.854	0.006	0.006	0.000	0.000	0.000	0.000
295	A	320	LYS	1	0.798	0.894	42.088	0.089	0.089	0.000	0.000	0.000	0.000
296	A	321	GLY	0	0.084	0.018	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	322	SER	0	-0.051	-0.045	48.238	0.000	0.000	0.000	0.000	0.000	0.000
298	A	323	ASP	-1	-0.723	-0.856	52.054	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	324	GLY	0	-0.044	-0.032	54.974	0.003	0.003	0.000	0.000	0.000	0.000
300	A	325	HIS	0	-0.089	-0.041	56.616	0.002	0.002	0.000	0.000	0.000	0.000
301	A	326	GLN	0	-0.002	-0.007	55.203	0.001	0.001	0.000	0.000	0.000	0.000
302	A	327	ARG	1	0.873	0.912	47.960	0.072	0.072	0.000	0.000	0.000	0.000
303	A	328	ILE	0	-0.053	-0.020	50.959	0.002	0.002	0.000	0.000	0.000	0.000
304	A	329	LEU	0	-0.042	-0.015	46.645	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	330	ASP	-1	-0.859	-0.931	51.250	-0.064	-0.064	0.000	0.000	0.000	0.000
306	A	331	ILE	0	-0.075	-0.031	54.225	0.002	0.002	0.000	0.000	0.000	0.000
307	A	332	GLN	0	0.035	0.023	55.594	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	333	PRO	0	-0.008	-0.013	55.627	0.002	0.002	0.000	0.000	0.000	0.000
309	A	334	THR	0	-0.032	-0.030	58.679	0.001	0.001	0.000	0.000	0.000	0.000
310	A	335	GLU	-1	-0.850	-0.929	60.845	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	336	ILE	0	0.036	0.016	58.218	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	337	HIS	1	0.883	0.939	57.798	0.050	0.050	0.000	0.000	0.000	0.000
313	A	338	GLN	0	-0.060	-0.012	59.008	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	339	ARG	1	0.866	0.938	58.031	0.045	0.045	0.000	0.000	0.000	0.000
315	A	340	VAL	0	0.088	0.047	54.582	0.001	0.001	0.000	0.000	0.000	0.000
316	A	341	PRO	0	-0.072	-0.038	56.235	0.000	0.000	0.000	0.000	0.000	0.000
317	A	342	LEU	0	0.014	0.008	48.448	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	343	TYR	0	-0.007	-0.004	50.906	0.002	0.002	0.000	0.000	0.000	0.000
319	A	344	ILE	0	0.013	0.008	45.021	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	345	GLY	0	0.056	0.016	43.705	0.000	0.000	0.000	0.000	0.000	0.000
321	A	346	SER	0	-0.017	-0.017	41.654	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	347	VAL	0	0.031	0.009	42.839	0.004	0.004	0.000	0.000	0.000	0.000
323	A	348	GLU	-1	-0.814	-0.906	42.985	-0.081	-0.081	0.000	0.000	0.000	0.000
324	A	349	GLU	-1	-0.752	-0.845	46.371	-0.059	-0.059	0.000	0.000	0.000	0.000
325	A	350	VAL	0	-0.026	0.007	46.957	0.003	0.003	0.000	0.000	0.000	0.000
326	A	351	GLU	-1	-0.792	-0.898	48.961	-0.066	-0.066	0.000	0.000	0.000	0.000
327	A	352	LYS	1	0.745	0.894	50.379	0.061	0.061	0.000	0.000	0.000	0.000
328	A	353	LEU	0	0.017	-0.002	51.830	0.003	0.003	0.000	0.000	0.000	0.000
329	A	354	GLU	-1	-0.773	-0.866	53.149	-0.058	-0.058	0.000	0.000	0.000	0.000
330	A	355	LYS	1	0.897	0.950	55.051	0.052	0.052	0.000	0.000	0.000	0.000
331	A	356	TYR	0	-0.145	-0.095	55.375	0.002	0.002	0.000	0.000	0.000	0.000
332	A	357	LEU	0	0.002	0.000	56.985	0.002	0.002	0.000	0.000	0.000	0.000
333	A	358	ALA	0	0.019	0.039	60.312	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:6:ALA)