FMO DATABASE

FMODB ID: 17Z5Z

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	OptHSide
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	-4917609.755222
FMO2-HF: Nuclear repulsion	4787811.856021
FMO2-HF: Total energy	-129797.899201
FMO2-MP2: Total energy	-130173.823261

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.
-4.534	0.744	-0.045	-3.047	-2.186	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 : 0.030 / q_NPA : 0.013

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	-0.026	0.009	3.818	-3.840	1.438	-0.045	-3.047	-2.186	0.002
4	A	9	GLN	0	0.058	0.021	5.948	0.006	0.006	0.000	0.000	0.000	0.000
5	A	10	THR	0	-0.022	-0.023	9.157	0.150	0.150	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.964	0.959	12.349	0.039	0.039	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.075	0.085	15.244	0.023	0.023	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.891	0.926	15.294	0.340	0.340	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.094	0.046	18.184	0.014	0.014	0.000	0.000	0.000	0.000
10	A	15	ARG	1	0.918	0.952	17.798	0.197	0.197	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.005	-0.010	14.270	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	17	LYN	0	0.025	0.018	15.451	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	18	TYR	0	-0.046	-0.032	12.048	0.013	0.013	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.914	-0.955	13.918	-0.660	-0.660	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.037	-0.017	16.331	0.046	0.046	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.775	-0.853	19.727	-0.280	-0.280	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.019	-0.017	22.033	0.026	0.026	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.053	0.033	25.108	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.029	0.008	28.228	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.070	0.041	24.960	0.005	0.005	0.000	0.000	0.000	0.000
21	A	26	TRP	0	0.044	0.021	24.620	0.012	0.012	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.044	-0.039	27.054	0.011	0.011	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.004	-0.011	29.063	0.014	0.014	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.779	0.864	22.504	0.296	0.296	0.000	0.000	0.000	0.000
25	A	30	GLN	0	-0.038	-0.012	28.053	0.010	0.010	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.004	0.012	31.005	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.061	0.002	28.466	0.005	0.005	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.022	-0.042	33.143	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.018	-0.009	36.040	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.027	-0.006	39.423	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	ILE	0	0.004	0.001	38.100	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.862	-0.941	41.079	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.014	-0.016	37.652	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.767	-0.884	39.107	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.065	-0.068	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.016	-0.003	34.438	0.001	0.001	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.038	0.041	37.182	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.124	0.066	39.117	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.063	-0.015	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.009	-0.012	34.652	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	46	SER	0	-0.005	-0.014	36.135	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.070	-0.024	39.107	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.014	-0.017	34.176	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.000	0.004	36.562	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.077	0.025	37.888	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	CYS	0	-0.039	-0.013	37.848	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.811	0.895	31.546	0.145	0.145	0.000	0.000	0.000	0.000
48	A	53	GLN	0	-0.014	-0.003	36.737	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	ILE	0	0.040	0.038	39.851	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.029	-0.022	37.201	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.012	-0.022	37.942	0.001	0.001	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.008	0.015	40.132	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.016	-0.003	41.720	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	GLN	0	-0.073	-0.040	36.427	0.001	0.001	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.899	0.966	41.802	0.066	0.066	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.028	-0.010	42.609	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	LYS	1	0.952	0.951	53.163	0.046	0.046	0.000	0.000	0.000	0.000
58	A	83	LEU	0	0.013	0.001	46.860	0.000	0.000	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.843	-0.903	49.171	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	85	VAL	0	0.006	-0.001	50.724	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	VAL	0	0.001	0.004	49.493	0.002	0.002	0.000	0.000	0.000	0.000
62	A	87	SER	0	-0.059	-0.057	47.020	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	88	ASN	0	0.023	0.014	47.243	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.929	-0.969	49.489	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	90	VAL	0	-0.033	-0.014	43.606	0.000	0.000	0.000	0.000	0.000	0.000
66	A	91	PHE	0	0.045	0.014	43.747	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	92	SER	0	0.075	0.042	46.443	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	93	SER	0	-0.015	-0.003	46.126	0.000	0.000	0.000	0.000	0.000	0.000
69	A	94	CYS	0	-0.099	-0.046	42.230	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	95	LEU	0	0.006	-0.001	43.117	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	96	ARG	1	0.897	0.972	45.631	0.057	0.057	0.000	0.000	0.000	0.000
72	A	97	SER	0	-0.012	-0.005	43.253	0.002	0.002	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.046	-0.035	42.807	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	99	GLY	0	0.090	0.048	45.087	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.839	0.974	41.423	0.095	0.095	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.128	-0.067	45.523	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	GLY	0	0.013	0.019	47.989	0.002	0.002	0.000	0.000	0.000	0.000
78	A	103	ILE	0	0.033	0.023	51.160	0.002	0.002	0.000	0.000	0.000	0.000
79	A	104	ILE	0	-0.098	-0.050	47.898	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.012	0.000	50.379	0.002	0.002	0.000	0.000	0.000	0.000
81	A	106	SER	0	-0.031	-0.051	50.423	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.939	-0.957	52.062	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.885	-0.968	53.857	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.877	-0.880	54.454	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.967	-0.993	57.837	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	111	VAL	0	-0.033	-0.033	59.346	0.002	0.002	0.000	0.000	0.000	0.000
87	A	112	PRO	0	-0.014	-0.001	57.513	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.018	0.024	56.769	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	114	ALA	0	0.042	-0.007	52.463	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.077	-0.051	50.449	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.941	-0.967	53.864	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	117	GLU	-1	-0.781	-0.885	56.274	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	118	SER	0	-0.023	-0.011	54.624	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	119	TYR	0	-0.059	-0.005	49.989	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.067	0.033	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.022	0.005	48.675	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	122	ASN	0	-0.108	-0.053	47.927	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	TYR	0	-0.027	-0.023	43.395	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.059	0.058	48.478	0.001	0.001	0.000	0.000	0.000	0.000
100	A	125	VAL	0	-0.041	-0.031	44.207	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	126	VAL	0	0.013	0.021	47.442	0.002	0.002	0.000	0.000	0.000	0.000
102	A	127	PHE	0	-0.028	-0.038	42.855	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.826	-0.890	46.998	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	129	PRO	0	0.039	0.005	46.722	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.043	0.008	44.734	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.712	-0.877	46.033	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.045	-0.040	48.403	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	SER	0	0.047	0.025	51.403	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	SER	0	-0.034	-0.006	53.405	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	ASN	0	-0.075	-0.057	46.467	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	ILE	0	0.045	0.029	47.842	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	137	ASP	-1	-0.919	-0.948	49.038	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	138	ALA	0	-0.074	-0.045	49.673	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	ALA	0	-0.008	0.010	45.865	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	VAL	0	-0.056	-0.031	41.632	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	SER	0	-0.047	-0.040	41.522	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.033	0.032	42.181	0.006	0.006	0.000	0.000	0.000	0.000
118	A	143	GLY	0	-0.014	-0.011	41.785	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.033	0.036	42.213	0.002	0.002	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.069	-0.048	42.633	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	146	PHE	0	0.023	0.024	38.400	0.003	0.003	0.000	0.000	0.000	0.000
122	A	147	GLY	0	0.029	0.000	43.585	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	148	ILE	0	-0.107	-0.058	41.726	0.003	0.003	0.000	0.000	0.000	0.000
124	A	149	TYR	0	0.037	0.010	45.511	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	150	SER	0	0.036	0.003	46.953	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	151	PRO	0	0.037	0.021	49.025	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	ASN	0	-0.087	-0.054	50.142	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	ASP	-1	-0.953	-0.969	52.701	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.874	-0.949	52.655	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	155	CYS	0	-0.051	-0.015	56.454	0.002	0.002	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.003	-0.005	59.032	0.001	0.001	0.000	0.000	0.000	0.000
132	A	157	VAL	0	-0.069	-0.029	61.240	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	ASP	-1	-0.887	-0.938	64.238	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.079	-0.051	64.208	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	160	ASP	-1	-0.834	-0.897	60.734	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	161	HIS	0	-0.119	-0.061	63.321	0.002	0.002	0.000	0.000	0.000	0.000
137	A	162	ASP	-1	-0.885	-0.951	62.395	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.924	-0.962	63.801	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.999	-0.977	65.615	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	165	SER	0	-0.035	-0.035	66.268	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	166	GLN	0	-0.105	-0.061	67.483	0.001	0.001	0.000	0.000	0.000	0.000
142	A	167	LEU	0	0.031	0.020	64.698	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.012	0.008	67.518	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	169	ALA	0	-0.080	-0.023	69.342	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	GLU	-1	-0.904	-0.989	65.351	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	171	GLU	-1	-0.945	-0.968	61.149	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	172	GLN	0	-0.067	-0.017	64.362	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.857	0.888	58.331	0.046	0.046	0.000	0.000	0.000	0.000
149	A	174	CYS	0	-0.028	-0.005	63.384	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	VAL	0	0.013	0.019	62.204	0.001	0.001	0.000	0.000	0.000	0.000
151	A	176	VAL	0	-0.035	-0.011	60.465	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	177	ASN	0	0.009	-0.025	55.447	0.002	0.002	0.000	0.000	0.000	0.000
153	A	178	VAL	0	0.007	0.019	56.492	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	CYS	0	-0.011	0.009	56.426	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	180	GLN	0	0.009	-0.006	50.961	0.000	0.000	0.000	0.000	0.000	0.000
156	A	181	PRO	0	-0.012	-0.023	53.552	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.008	-0.013	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	ASP	-1	-0.893	-0.945	48.205	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	184	ASN	0	-0.032	-0.021	47.868	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	LEU	0	-0.068	0.004	44.883	0.001	0.001	0.000	0.000	0.000	0.000
161	A	186	LEU	0	-0.036	-0.019	42.875	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	187	ALA	0	0.008	-0.032	39.737	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.043	0.050	40.176	0.005	0.005	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.011	-0.010	39.008	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.023	0.030	37.938	0.004	0.004	0.000	0.000	0.000	0.000
166	A	191	CYS	0	-0.043	-0.018	37.052	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	192	MET	0	-0.031	-0.005	36.203	0.005	0.005	0.000	0.000	0.000	0.000
168	A	193	TYR	0	0.027	0.002	37.647	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	194	SER	0	0.020	0.010	37.447	0.006	0.006	0.000	0.000	0.000	0.000
170	A	195	SER	0	0.008	0.018	33.970	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	196	SER	0	-0.140	-0.081	31.465	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	197	VAL	0	0.053	0.020	32.735	0.008	0.008	0.000	0.000	0.000	0.000
173	A	198	ILE	0	-0.045	-0.033	30.927	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	199	PHE	0	0.082	0.028	32.634	0.008	0.008	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.051	-0.026	33.038	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	201	LEU	0	0.052	0.023	33.254	0.009	0.009	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.029	-0.036	34.976	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	203	ILE	0	0.044	0.009	34.146	0.006	0.006	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.091	0.058	37.770	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.877	0.932	34.418	0.133	0.133	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.019	0.012	33.005	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.024	0.035	33.119	0.007	0.007	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.008	0.012	27.314	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	209	ALA	0	0.017	0.009	30.064	0.014	0.014	0.000	0.000	0.000	0.000
185	A	210	PHE	0	-0.003	0.019	27.760	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	211	THR	0	0.015	0.024	27.345	0.020	0.020	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.009	-0.003	28.399	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.927	-0.962	23.600	-0.223	-0.223	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.015	-0.001	27.045	0.007	0.007	0.000	0.000	0.000	0.000
190	A	215	MET	0	-0.023	-0.016	23.378	0.011	0.011	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.036	-0.002	21.455	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	217	GLY	0	0.047	0.031	27.138	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	218	GLU	-1	-0.848	-0.918	26.656	-0.158	-0.158	0.000	0.000	0.000	0.000
194	A	219	PHE	0	-0.029	-0.017	27.833	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	220	VAL	0	0.000	-0.005	22.313	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	221	LEU	0	0.017	0.006	23.205	0.018	0.018	0.000	0.000	0.000	0.000
197	A	222	THR	0	-0.029	-0.018	24.217	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	223	SER	0	-0.092	-0.063	25.577	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.927	-0.959	22.729	-0.317	-0.317	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.924	0.951	27.223	0.203	0.203	0.000	0.000	0.000	0.000
201	A	226	ILE	0	-0.024	-0.017	29.388	0.002	0.002	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.008	0.014	31.467	0.005	0.005	0.000	0.000	0.000	0.000
203	A	228	ILE	0	-0.033	0.001	33.814	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	229	PRO	0	-0.015	-0.004	35.142	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	LYS	1	0.893	0.925	36.590	0.101	0.101	0.000	0.000	0.000	0.000
206	A	231	ALA	0	0.001	0.007	39.377	0.006	0.006	0.000	0.000	0.000	0.000
207	A	232	GLY	0	0.038	-0.001	39.801	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.921	0.968	40.145	0.096	0.096	0.000	0.000	0.000	0.000
209	A	234	ILE	0	-0.021	-0.018	40.068	0.001	0.001	0.000	0.000	0.000	0.000
210	A	235	TYR	0	-0.010	-0.025	44.571	0.000	0.000	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.040	-0.039	46.042	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	PHE	0	0.072	0.013	48.422	0.001	0.001	0.000	0.000	0.000	0.000
213	A	238	ASN	0	0.035	0.029	52.178	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.771	-0.887	54.268	-0.051	-0.051	0.000	0.000	0.000	0.000
215	A	240	GLY	0	0.026	0.020	56.552	0.002	0.002	0.000	0.000	0.000	0.000
216	A	241	ASN	0	-0.059	-0.036	58.563	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	TYR	0	0.024	-0.012	58.438	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.985	0.993	61.363	0.038	0.038	0.000	0.000	0.000	0.000
219	A	244	MET	0	-0.187	-0.083	63.326	0.001	0.001	0.000	0.000	0.000	0.000
220	A	245	TRP	0	0.015	0.003	55.487	0.000	0.000	0.000	0.000	0.000	0.000
221	A	246	PRO	0	-0.015	-0.011	62.467	0.001	0.001	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.839	-0.900	63.433	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	248	LYS	1	0.887	0.930	63.173	0.042	0.042	0.000	0.000	0.000	0.000
224	A	249	LEU	0	0.036	0.002	58.794	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	250	LYS	1	0.832	0.920	59.237	0.038	0.038	0.000	0.000	0.000	0.000
226	A	251	LYS	1	0.963	0.983	60.326	0.044	0.044	0.000	0.000	0.000	0.000
227	A	252	TYR	0	-0.031	-0.002	50.473	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	253	MET	0	-0.021	-0.017	52.776	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	254	ASP	-1	-0.853	-0.921	56.043	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	255	ASP	-1	-0.805	-0.879	56.858	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	256	LEU	0	-0.027	-0.015	50.832	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.722	0.868	51.870	0.049	0.049	0.000	0.000	0.000	0.000
233	A	258	GLU	-1	-0.954	-0.969	53.422	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	259	PRO	0	-0.067	-0.038	50.848	0.000	0.000	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.078	0.044	52.835	0.000	0.000	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.938	-0.967	50.841	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	262	SER	0	-0.041	-0.032	50.032	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	263	GLN	0	-0.060	-0.019	46.725	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.888	0.947	42.158	0.080	0.080	0.000	0.000	0.000	0.000
240	A	265	PRO	0	0.077	0.054	46.337	0.000	0.000	0.000	0.000	0.000	0.000
241	A	266	TYR	0	-0.066	-0.067	46.554	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	267	SER	0	-0.045	-0.006	44.435	0.002	0.002	0.000	0.000	0.000	0.000
243	A	268	SER	0	0.092	0.044	46.228	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	269	ARG	1	0.805	0.890	41.920	0.080	0.080	0.000	0.000	0.000	0.000
245	A	270	TYR	0	0.063	0.034	46.154	0.000	0.000	0.000	0.000	0.000	0.000
246	A	271	ILE	0	-0.088	-0.036	41.902	0.001	0.001	0.000	0.000	0.000	0.000
247	A	272	GLY	0	0.024	0.018	46.342	0.003	0.003	0.000	0.000	0.000	0.000
248	A	273	SER	0	-0.059	-0.014	44.675	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	274	LEU	0	0.060	0.043	45.601	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	275	VAL	0	0.041	0.028	40.497	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	276	GLY	0	0.057	0.016	41.036	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	277	ASP	-1	-0.848	-0.953	41.131	-0.087	-0.087	0.000	0.000	0.000	0.000
253	A	278	PHE	0	-0.015	-0.018	41.767	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	279	HIS	1	0.909	0.962	34.027	0.134	0.134	0.000	0.000	0.000	0.000
255	A	280	ARG	1	0.928	0.962	37.697	0.093	0.093	0.000	0.000	0.000	0.000
256	A	281	THR	0	0.013	0.001	38.454	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	282	LEU	0	-0.006	0.006	36.505	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.017	-0.003	31.876	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	284	TYR	0	-0.092	-0.042	32.653	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	285	GLY	0	0.002	0.011	37.196	0.005	0.005	0.000	0.000	0.000	0.000
261	A	286	GLY	0	-0.020	-0.003	39.885	0.001	0.001	0.000	0.000	0.000	0.000
262	A	287	ILE	0	-0.019	-0.016	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	288	TYR	0	0.008	0.019	45.926	0.003	0.003	0.000	0.000	0.000	0.000
264	A	289	GLY	0	0.043	0.014	47.615	0.000	0.000	0.000	0.000	0.000	0.000
265	A	290	TYR	0	-0.042	-0.025	51.125	0.003	0.003	0.000	0.000	0.000	0.000
266	A	291	PRO	0	-0.037	0.000	54.083	0.000	0.000	0.000	0.000	0.000	0.000
267	A	292	ARG	1	0.794	0.885	57.441	0.052	0.052	0.000	0.000	0.000	0.000
268	A	293	ASP	-1	-0.783	-0.874	59.526	-0.049	-0.049	0.000	0.000	0.000	0.000
269	A	294	ALA	0	-0.003	-0.006	62.673	0.001	0.001	0.000	0.000	0.000	0.000
270	A	295	LYS	1	0.782	0.899	58.499	0.052	0.052	0.000	0.000	0.000	0.000
271	A	296	SER	0	0.096	0.031	63.421	0.001	0.001	0.000	0.000	0.000	0.000
272	A	297	LYS	1	0.930	0.959	63.082	0.039	0.039	0.000	0.000	0.000	0.000
273	A	298	ASN	0	0.043	0.025	62.503	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	299	GLY	0	0.059	0.046	59.143	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.886	0.934	55.460	0.058	0.058	0.000	0.000	0.000	0.000
276	A	301	LEU	0	0.004	0.022	50.970	0.001	0.001	0.000	0.000	0.000	0.000
277	A	302	ARG	1	0.841	0.875	53.007	0.064	0.064	0.000	0.000	0.000	0.000
278	A	303	LEU	0	0.051	0.014	53.715	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	304	LEU	0	0.039	0.012	51.876	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	305	TYR	0	0.036	0.004	51.141	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	306	GLU	-1	-0.729	-0.819	48.519	-0.069	-0.069	0.000	0.000	0.000	0.000
282	A	307	CYS	0	-0.066	-0.018	48.251	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	308	ALA	0	0.052	0.034	48.655	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	309	PRO	0	0.010	0.008	45.272	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	310	MET	0	-0.004	-0.003	43.573	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	311	SER	0	-0.038	-0.042	43.776	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	312	PHE	0	0.037	0.026	40.833	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	313	ILE	0	-0.009	0.001	38.184	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	314	VAL	0	0.012	0.003	39.423	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.796	-0.879	40.834	-0.090	-0.090	0.000	0.000	0.000	0.000
291	A	316	GLN	0	-0.057	-0.015	37.793	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	317	ALA	0	-0.056	-0.038	36.613	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	318	GLY	0	-0.009	-0.003	37.620	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	319	GLY	0	-0.050	-0.026	40.158	0.006	0.006	0.000	0.000	0.000	0.000
295	A	320	LYS	1	0.788	0.887	42.607	0.093	0.093	0.000	0.000	0.000	0.000
296	A	321	GLY	0	0.094	0.019	46.197	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	322	SER	0	-0.029	-0.039	48.623	0.000	0.000	0.000	0.000	0.000	0.000
298	A	323	ASP	-1	-0.764	-0.877	52.414	-0.055	-0.055	0.000	0.000	0.000	0.000
299	A	324	GLY	0	-0.047	-0.031	54.931	0.003	0.003	0.000	0.000	0.000	0.000
300	A	325	HIS	0	-0.104	-0.051	56.688	0.001	0.001	0.000	0.000	0.000	0.000
301	A	326	GLN	0	-0.003	-0.002	55.382	0.001	0.001	0.000	0.000	0.000	0.000
302	A	327	ARG	1	0.880	0.948	48.519	0.074	0.074	0.000	0.000	0.000	0.000
303	A	328	ILE	0	0.003	-0.020	51.128	0.002	0.002	0.000	0.000	0.000	0.000
304	A	329	LEU	0	-0.084	0.000	46.620	0.000	0.000	0.000	0.000	0.000	0.000
305	A	330	ASP	-1	-0.850	-0.926	51.136	-0.068	-0.068	0.000	0.000	0.000	0.000
306	A	331	ILE	0	-0.075	-0.041	54.274	0.002	0.002	0.000	0.000	0.000	0.000
307	A	332	GLN	0	0.004	0.012	55.742	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	333	PRO	0	0.004	-0.012	55.719	0.002	0.002	0.000	0.000	0.000	0.000
309	A	334	THR	0	-0.007	-0.012	58.736	0.001	0.001	0.000	0.000	0.000	0.000
310	A	335	GLU	-1	-0.843	-0.941	60.765	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	336	ILE	0	0.024	0.022	58.520	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	337	HIS	1	0.924	0.970	58.567	0.050	0.050	0.000	0.000	0.000	0.000
313	A	338	GLN	0	-0.069	-0.025	59.148	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	339	ARG	1	0.914	0.956	58.283	0.046	0.046	0.000	0.000	0.000	0.000
315	A	340	VAL	0	0.084	0.026	54.948	0.002	0.002	0.000	0.000	0.000	0.000
316	A	341	PRO	0	-0.161	-0.061	56.116	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	342	LEU	0	0.063	0.027	48.844	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	343	TYR	0	-0.007	-0.028	51.057	0.003	0.003	0.000	0.000	0.000	0.000
319	A	344	ILE	0	-0.025	-0.010	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	345	GLY	0	0.093	0.048	43.610	0.000	0.000	0.000	0.000	0.000	0.000
321	A	346	SER	0	-0.030	-0.020	42.054	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	347	VAL	0	0.081	0.032	43.085	0.003	0.003	0.000	0.000	0.000	0.000
323	A	348	GLU	-1	-0.817	-0.886	43.457	-0.086	-0.086	0.000	0.000	0.000	0.000
324	A	349	GLU	-1	-0.761	-0.876	45.986	-0.065	-0.065	0.000	0.000	0.000	0.000
325	A	350	VAL	0	-0.052	-0.011	47.220	0.002	0.002	0.000	0.000	0.000	0.000
326	A	351	GLU	-1	-0.845	-0.929	49.152	-0.070	-0.070	0.000	0.000	0.000	0.000
327	A	352	LYS	1	0.784	0.905	50.529	0.067	0.067	0.000	0.000	0.000	0.000
328	A	353	LEU	0	0.011	0.002	52.202	0.003	0.003	0.000	0.000	0.000	0.000
329	A	354	GLU	-1	-0.768	-0.863	53.450	-0.061	-0.061	0.000	0.000	0.000	0.000
330	A	355	LYS	1	0.854	0.939	55.393	0.055	0.055	0.000	0.000	0.000	0.000
331	A	356	TYR	0	-0.136	-0.080	55.624	0.002	0.002	0.000	0.000	0.000	0.000
332	A	357	LEU	0	-0.025	-0.015	57.147	0.003	0.003	0.000	0.000	0.000	0.000
333	A	358	ALA	0	0.054	0.055	60.723	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)