FMO DATABASE

FMODB ID: 6GYMZ

Calculation Name: 3AUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AUP

Chain ID: A

ChEMBL ID:

UniProt ID: P13917

Base Structure: X-ray

Registration Date: 2023-09-27

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	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6314694.922559
FMO2-HF: Nuclear repulsion	6164743.482861
FMO2-HF: Total energy	-149951.439698
FMO2-MP2: Total energy	-150380.173589

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:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
-0.814	2.343	0.062	-1.428	-1.791	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.020

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].
3	A	8	ASN	0	0.006	-0.009	3.256	-1.827	1.142	0.061	-1.392	-1.638
4	A	9	LEU	0	-0.030	-0.001	5.512	0.766	0.766	0.000	0.000	0.000
5	A	10	VAL	0	0.001	0.004	8.332	-0.253	-0.253	0.000	0.000	0.000
6	A	11	VAL	0	-0.032	-0.008	10.969	0.109	0.109	0.000	0.000	0.000
7	A	12	LEU	0	0.012	0.008	14.499	0.017	0.017	0.000	0.000	0.000
8	A	13	PRO	0	-0.022	-0.006	17.801	0.016	0.016	0.000	0.000	0.000
9	A	14	VAL	0	-0.033	-0.018	20.764	0.019	0.019	0.000	0.000	0.000
10	A	15	GLN	0	-0.037	-0.026	24.079	-0.018	-0.018	0.000	0.000	0.000
11	A	16	ASN	0	0.011	0.007	27.555	0.013	0.013	0.000	0.000	0.000
12	A	17	ASP	-1	-0.799	-0.894	31.008	-0.095	-0.095	0.000	0.000	0.000
13	A	18	GLY	0	0.065	0.021	33.872	0.005	0.005	0.000	0.000	0.000
14	A	19	SER	0	-0.108	-0.038	36.714	0.007	0.007	0.000	0.000	0.000
15	A	20	THR	0	-0.044	-0.052	36.384	0.004	0.004	0.000	0.000	0.000
16	A	21	GLY	0	-0.003	0.005	35.715	0.003	0.003	0.000	0.000	0.000
17	A	22	LEU	0	-0.016	0.003	33.228	-0.004	-0.004	0.000	0.000	0.000
18	A	23	HIS	0	-0.014	-0.024	27.867	-0.013	-0.013	0.000	0.000	0.000
19	A	24	TRP	0	-0.030	-0.013	27.866	0.003	0.003	0.000	0.000	0.000
20	A	25	ALA	0	0.054	0.028	23.050	-0.013	-0.013	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.017	23.786	0.029	0.029	0.000	0.000	0.000
22	A	27	LEU	0	0.032	0.017	20.753	-0.023	-0.023	0.000	0.000	0.000
23	A	28	GLN	0	-0.036	-0.009	16.682	0.033	0.033	0.000	0.000	0.000
24	A	29	LYS	1	0.900	0.952	19.608	0.090	0.090	0.000	0.000	0.000
25	A	30	ARG	1	0.838	0.909	21.847	0.077	0.077	0.000	0.000	0.000
26	A	31	THR	0	0.041	0.018	21.314	-0.014	-0.014	0.000	0.000	0.000
27	A	32	PRO	0	-0.001	-0.040	23.125	0.013	0.013	0.000	0.000	0.000
28	A	33	LEU	0	0.011	0.030	17.353	0.001	0.001	0.000	0.000	0.000
29	A	34	MET	0	-0.015	0.027	22.075	0.008	0.008	0.000	0.000	0.000
30	A	35	GLN	0	0.036	0.010	21.241	-0.009	-0.009	0.000	0.000	0.000
31	A	36	VAL	0	-0.009	-0.004	24.791	0.016	0.016	0.000	0.000	0.000
32	A	37	PRO	0	0.011	0.032	25.961	-0.013	-0.013	0.000	0.000	0.000
33	A	38	VAL	0	-0.014	-0.012	25.552	0.013	0.013	0.000	0.000	0.000
34	A	39	LEU	0	0.054	0.025	27.328	-0.011	-0.011	0.000	0.000	0.000
35	A	40	VAL	0	0.005	-0.003	24.271	-0.002	-0.002	0.000	0.000	0.000
36	A	41	ASP	-1	-0.832	-0.897	26.727	-0.096	-0.096	0.000	0.000	0.000
37	A	42	LEU	0	-0.009	-0.016	24.552	-0.003	-0.003	0.000	0.000	0.000
38	A	43	ASN	0	0.033	-0.011	25.982	-0.003	-0.003	0.000	0.000	0.000
39	A	44	GLY	0	0.020	0.034	27.730	0.009	0.009	0.000	0.000	0.000
40	A	45	ASN	0	-0.011	-0.033	26.099	-0.006	-0.006	0.000	0.000	0.000
41	A	46	HIS	0	0.004	-0.008	24.701	-0.001	-0.001	0.000	0.000	0.000
42	A	47	LEU	0	-0.014	0.013	21.953	-0.007	-0.007	0.000	0.000	0.000
43	A	48	TRP	0	-0.011	-0.018	25.032	0.013	0.013	0.000	0.000	0.000
44	A	49	VAL	0	-0.004	-0.013	26.981	-0.009	-0.009	0.000	0.000	0.000
45	A	50	ASN	0	0.044	0.024	29.769	0.011	0.011	0.000	0.000	0.000
46	A	51	CYS	0	-0.105	-0.053	29.062	-0.014	-0.014	0.000	0.000	0.000
47	A	52	GLU	-1	-0.773	-0.837	33.223	-0.035	-0.035	0.000	0.000	0.000
48	A	53	GLN	0	-0.034	-0.018	34.587	0.002	0.002	0.000	0.000	0.000
49	A	54	GLN	0	0.009	0.006	32.627	0.003	0.003	0.000	0.000	0.000
50	A	55	TYR	0	0.000	-0.036	25.552	-0.009	-0.009	0.000	0.000	0.000
51	A	56	SER	0	-0.018	-0.003	29.514	0.009	0.009	0.000	0.000	0.000
52	A	57	SER	0	-0.024	-0.048	24.284	-0.008	-0.008	0.000	0.000	0.000
53	A	58	LYS	1	0.927	0.966	24.985	0.018	0.018	0.000	0.000	0.000
54	A	59	THR	0	0.003	0.003	20.682	0.006	0.006	0.000	0.000	0.000
55	A	60	TYR	0	-0.008	0.008	23.339	0.001	0.001	0.000	0.000	0.000
56	A	61	GLN	0	-0.015	-0.015	24.341	0.012	0.012	0.000	0.000	0.000
57	A	62	ALA	0	0.030	0.011	26.949	-0.008	-0.008	0.000	0.000	0.000
58	A	63	PRO	0	-0.042	-0.009	26.121	0.005	0.005	0.000	0.000	0.000
59	A	64	PHE	0	0.071	0.037	28.898	-0.005	-0.005	0.000	0.000	0.000
60	A	65	CYS	0	-0.011	-0.035	31.615	0.000	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.025	0.008	33.019	0.005	0.005	0.000	0.000	0.000
62	A	67	SER	0	-0.002	0.017	28.334	0.005	0.005	0.000	0.000	0.000
63	A	68	THR	0	0.032	0.001	24.908	-0.008	-0.008	0.000	0.000	0.000
64	A	69	GLN	0	-0.014	-0.015	23.603	-0.001	-0.001	0.000	0.000	0.000
65	A	70	CYS	0	-0.040	-0.009	25.423	-0.008	-0.008	0.000	0.000	0.000
66	A	71	SER	0	0.034	0.018	27.918	-0.004	-0.004	0.000	0.000	0.000
67	A	72	ARG	1	0.885	0.942	18.429	0.007	0.007	0.000	0.000	0.000
68	A	73	ALA	0	-0.049	-0.029	25.192	-0.010	-0.010	0.000	0.000	0.000
69	A	74	ASN	0	-0.055	-0.025	27.047	-0.004	-0.004	0.000	0.000	0.000
70	A	75	THR	0	-0.054	-0.041	29.717	-0.001	-0.001	0.000	0.000	0.000
71	A	76	HIS	0	0.053	0.010	32.157	0.005	0.005	0.000	0.000	0.000
72	A	77	GLN	0	-0.031	-0.002	34.968	0.001	0.001	0.000	0.000	0.000
73	A	79	LEU	0	0.006	0.014	35.700	-0.003	-0.003	0.000	0.000	0.000
74	A	80	SER	0	-0.036	-0.031	38.427	0.004	0.004	0.000	0.000	0.000
75	A	81	CYS	0	-0.112	-0.016	34.435	-0.001	-0.001	0.000	0.000	0.000
76	A	82	PRO	0	-0.002	0.004	41.303	0.002	0.002	0.000	0.000	0.000
77	A	83	ALA	0	0.003	-0.013	42.436	-0.001	-0.001	0.000	0.000	0.000
78	A	84	ALA	0	0.004	0.006	41.573	0.002	0.002	0.000	0.000	0.000
79	A	85	SER	0	0.024	0.011	36.264	-0.002	-0.002	0.000	0.000	0.000
80	A	86	ARG	1	0.852	0.926	34.716	0.017	0.017	0.000	0.000	0.000
81	A	87	PRO	0	0.018	-0.002	30.533	0.001	0.001	0.000	0.000	0.000
82	A	88	GLY	0	0.034	0.017	32.459	-0.004	-0.004	0.000	0.000	0.000
83	A	90	HIS	0	0.026	-0.001	32.358	0.004	0.004	0.000	0.000	0.000
84	A	91	LYS	1	0.961	0.961	36.649	-0.007	-0.007	0.000	0.000	0.000
85	A	92	ASN	0	0.024	0.013	36.655	0.001	0.001	0.000	0.000	0.000
86	A	93	THR	0	0.030	0.022	32.619	0.004	0.004	0.000	0.000	0.000
87	A	95	GLY	0	0.040	0.018	33.000	-0.005	-0.005	0.000	0.000	0.000
88	A	96	LEU	0	0.003	0.004	28.719	0.002	0.002	0.000	0.000	0.000
89	A	97	MET	0	0.011	0.019	33.140	-0.002	-0.002	0.000	0.000	0.000
90	A	98	SER	0	0.012	0.007	32.331	-0.005	-0.005	0.000	0.000	0.000
91	A	99	THR	0	0.020	0.017	32.833	0.004	0.004	0.000	0.000	0.000
92	A	100	ASN	0	0.009	0.014	33.221	-0.009	-0.009	0.000	0.000	0.000
93	A	101	PRO	0	0.004	-0.003	31.747	0.005	0.005	0.000	0.000	0.000
94	A	102	ILE	0	-0.028	0.001	34.031	0.000	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.034	-0.044	37.320	0.003	0.003	0.000	0.000	0.000
96	A	104	GLN	0	0.003	0.015	38.197	0.005	0.005	0.000	0.000	0.000
97	A	105	GLN	0	0.022	0.039	39.247	0.001	0.001	0.000	0.000	0.000
98	A	106	THR	0	-0.019	-0.041	36.537	-0.003	-0.003	0.000	0.000	0.000
99	A	107	GLY	0	0.021	0.005	37.373	0.003	0.003	0.000	0.000	0.000
100	A	108	LEU	0	0.001	0.006	36.182	-0.003	-0.003	0.000	0.000	0.000
101	A	109	GLY	0	0.043	0.023	34.012	-0.001	-0.001	0.000	0.000	0.000
102	A	110	GLU	-1	-0.780	-0.852	31.923	-0.009	-0.009	0.000	0.000	0.000
103	A	111	LEU	0	-0.055	-0.022	26.240	-0.007	-0.007	0.000	0.000	0.000
104	A	112	GLY	0	0.012	-0.002	27.225	0.006	0.006	0.000	0.000	0.000
105	A	113	GLU	-1	-0.797	-0.875	22.409	0.024	0.024	0.000	0.000	0.000
106	A	114	ASP	-1	-0.731	-0.841	21.757	-0.055	-0.055	0.000	0.000	0.000
107	A	115	VAL	0	0.015	0.031	17.292	-0.008	-0.008	0.000	0.000	0.000
108	A	116	LEU	0	-0.029	-0.010	15.790	0.000	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.020	-0.009	14.748	-0.002	-0.002	0.000	0.000	0.000
110	A	118	ILE	0	-0.013	-0.008	11.938	0.034	0.034	0.000	0.000	0.000
111	A	119	HIS	0	0.028	0.027	11.508	-0.034	-0.034	0.000	0.000	0.000
112	A	120	ALA	0	0.029	0.012	6.555	-0.010	-0.010	0.000	0.000	0.000
113	A	121	THR	0	-0.053	-0.044	8.297	0.217	0.217	0.000	0.000	0.000
114	A	122	GLN	0	-0.010	-0.015	3.488	-0.102	0.086	0.001	-0.036	-0.153
115	A	123	GLY	0	0.034	0.032	7.419	0.009	0.009	0.000	0.000	0.000
116	A	124	SER	0	0.011	0.013	8.682	0.143	0.143	0.000	0.000	0.000
117	A	125	THR	0	-0.031	-0.016	10.606	-0.160	-0.160	0.000	0.000	0.000
118	A	126	GLN	0	0.060	-0.011	13.331	0.092	0.092	0.000	0.000	0.000
119	A	127	GLN	0	-0.006	-0.008	14.686	0.025	0.025	0.000	0.000	0.000
120	A	128	LEU	0	-0.045	0.002	11.295	-0.118	-0.118	0.000	0.000	0.000
121	A	129	GLY	0	0.028	0.026	8.608	0.002	0.002	0.000	0.000	0.000
122	A	130	PRO	0	0.009	-0.005	6.203	0.150	0.150	0.000	0.000	0.000
123	A	131	LEU	0	0.000	-0.006	9.287	-0.106	-0.106	0.000	0.000	0.000
124	A	132	VAL	0	-0.005	0.017	6.938	0.082	0.082	0.000	0.000	0.000
125	A	133	THR	0	0.016	-0.014	10.366	0.047	0.047	0.000	0.000	0.000
126	A	134	VAL	0	-0.043	-0.012	11.892	0.019	0.019	0.000	0.000	0.000
127	A	135	PRO	0	0.009	-0.014	13.586	-0.003	-0.003	0.000	0.000	0.000
128	A	136	GLN	0	-0.028	-0.026	16.817	0.018	0.018	0.000	0.000	0.000
129	A	137	PHE	0	0.014	0.003	16.799	0.004	0.004	0.000	0.000	0.000
130	A	138	LEU	0	-0.023	-0.006	19.273	0.004	0.004	0.000	0.000	0.000
131	A	139	PHE	0	-0.028	-0.027	22.533	-0.019	-0.019	0.000	0.000	0.000
132	A	140	SER	0	-0.005	-0.003	25.220	0.012	0.012	0.000	0.000	0.000
133	A	142	ALA	0	0.013	0.001	31.231	0.006	0.006	0.000	0.000	0.000
134	A	143	PRO	0	0.018	0.010	33.791	-0.002	-0.002	0.000	0.000	0.000
135	A	144	SER	0	-0.033	-0.055	37.170	-0.004	-0.004	0.000	0.000	0.000
136	A	145	PHE	0	0.002	-0.015	38.161	-0.004	-0.004	0.000	0.000	0.000
137	A	146	LEU	0	-0.026	0.002	35.373	-0.001	-0.001	0.000	0.000	0.000
138	A	147	VAL	0	0.017	-0.006	34.031	-0.004	-0.004	0.000	0.000	0.000
139	A	148	GLN	0	-0.080	-0.027	36.921	-0.002	-0.002	0.000	0.000	0.000
140	A	149	LYS	1	0.958	0.970	39.701	0.046	0.046	0.000	0.000	0.000
141	A	150	GLY	0	0.018	0.012	38.961	-0.001	-0.001	0.000	0.000	0.000
142	A	151	LEU	0	0.026	0.022	33.416	-0.004	-0.004	0.000	0.000	0.000
143	A	152	PRO	0	0.030	0.027	32.566	0.004	0.004	0.000	0.000	0.000
144	A	153	ARG	1	0.960	0.964	35.108	0.077	0.077	0.000	0.000	0.000
145	A	154	ASN	0	-0.025	-0.017	34.753	-0.002	-0.002	0.000	0.000	0.000
146	A	155	THR	0	-0.030	-0.010	30.837	-0.005	-0.005	0.000	0.000	0.000
147	A	156	GLN	0	-0.043	-0.026	30.490	0.008	0.008	0.000	0.000	0.000
148	A	157	GLY	0	0.026	0.003	29.458	0.006	0.006	0.000	0.000	0.000
149	A	158	VAL	0	-0.036	-0.005	28.467	-0.005	-0.005	0.000	0.000	0.000
150	A	159	ALA	0	0.025	0.003	23.140	0.005	0.005	0.000	0.000	0.000
151	A	160	GLY	0	-0.010	0.003	25.083	-0.007	-0.007	0.000	0.000	0.000
152	A	161	LEU	0	-0.039	-0.025	20.880	-0.013	-0.013	0.000	0.000	0.000
153	A	162	GLY	0	0.108	0.081	22.822	-0.006	-0.006	0.000	0.000	0.000
154	A	163	HIS	0	-0.002	0.018	21.299	-0.010	-0.010	0.000	0.000	0.000
155	A	164	ALA	0	0.042	0.029	23.660	0.014	0.014	0.000	0.000	0.000
156	A	165	PRO	0	0.005	0.003	21.997	-0.014	-0.014	0.000	0.000	0.000
157	A	166	ILE	0	-0.031	-0.022	21.150	0.004	0.004	0.000	0.000	0.000
158	A	167	SER	0	0.019	0.016	21.687	-0.011	-0.011	0.000	0.000	0.000
159	A	168	LEU	0	0.019	-0.004	18.769	-0.002	-0.002	0.000	0.000	0.000
160	A	169	PRO	0	0.002	0.014	16.437	-0.023	-0.023	0.000	0.000	0.000
161	A	170	ASN	0	0.013	0.010	15.703	-0.011	-0.011	0.000	0.000	0.000
162	A	171	GLN	0	-0.050	-0.009	16.524	0.048	0.048	0.000	0.000	0.000
163	A	172	LEU	0	0.013	0.005	12.952	0.022	0.022	0.000	0.000	0.000
164	A	173	ALA	0	0.013	0.000	11.419	-0.032	-0.032	0.000	0.000	0.000
165	A	174	SER	0	-0.054	-0.048	11.272	0.060	0.060	0.000	0.000	0.000
166	A	175	HIS	0	-0.033	-0.008	10.298	0.143	0.143	0.000	0.000	0.000
167	A	176	PHE	0	-0.010	-0.016	7.109	0.059	0.059	0.000	0.000	0.000
168	A	177	GLY	0	0.025	0.031	6.463	0.007	0.007	0.000	0.000	0.000
169	A	178	LEU	0	-0.039	-0.001	7.178	-0.009	-0.009	0.000	0.000	0.000
170	A	179	GLN	0	0.011	0.001	9.133	0.131	0.131	0.000	0.000	0.000
171	A	180	ARG	1	0.862	0.914	11.876	-0.010	-0.010	0.000	0.000	0.000
172	A	181	GLN	0	-0.051	-0.026	14.217	0.043	0.043	0.000	0.000	0.000
173	A	182	PHE	0	-0.001	0.000	15.093	-0.052	-0.052	0.000	0.000	0.000
174	A	183	THR	0	-0.002	-0.002	17.117	0.024	0.024	0.000	0.000	0.000
175	A	184	THR	0	-0.011	-0.003	18.968	-0.020	-0.020	0.000	0.000	0.000
176	A	185	CYS	0	-0.011	-0.004	21.147	-0.011	-0.011	0.000	0.000	0.000
177	A	186	LEU	0	0.022	0.017	22.949	-0.009	-0.009	0.000	0.000	0.000
178	A	187	SER	0	0.035	0.009	26.029	0.006	0.006	0.000	0.000	0.000
179	A	188	ARG	1	0.873	0.920	27.951	0.134	0.134	0.000	0.000	0.000
180	A	189	TYR	0	-0.011	-0.006	30.020	0.011	0.011	0.000	0.000	0.000
181	A	190	PRO	0	0.002	-0.005	30.547	-0.009	-0.009	0.000	0.000	0.000
182	A	191	THR	0	-0.022	-0.001	31.204	0.000	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.055	-0.021	27.444	-0.001	-0.001	0.000	0.000	0.000
184	A	193	LYS	1	0.904	0.970	22.642	0.234	0.234	0.000	0.000	0.000
185	A	194	GLY	0	0.060	0.046	23.665	-0.007	-0.007	0.000	0.000	0.000
186	A	195	ALA	0	-0.006	-0.011	18.715	-0.013	-0.013	0.000	0.000	0.000
187	A	196	ILE	0	-0.028	-0.006	18.454	0.028	0.028	0.000	0.000	0.000
188	A	197	ILE	0	0.011	0.012	13.260	-0.037	-0.037	0.000	0.000	0.000
189	A	198	PHE	0	0.011	-0.007	13.061	0.090	0.090	0.000	0.000	0.000
190	A	199	GLY	0	0.086	0.041	10.666	-0.160	-0.160	0.000	0.000	0.000
191	A	200	ASP	-1	-0.849	-0.922	10.987	-0.301	-0.301	0.000	0.000	0.000
192	A	201	ALA	0	0.063	0.025	11.719	-0.082	-0.082	0.000	0.000	0.000
193	A	202	PRO	0	0.004	-0.005	13.559	-0.010	-0.010	0.000	0.000	0.000
194	A	203	ASN	0	-0.059	-0.043	12.699	0.057	0.057	0.000	0.000	0.000
195	A	204	ASN	0	-0.035	-0.006	7.361	-0.208	-0.208	0.000	0.000	0.000
196	A	205	MET	0	0.029	0.025	9.997	-0.118	-0.118	0.000	0.000	0.000
197	A	206	ARG	1	0.787	0.894	12.827	0.341	0.341	0.000	0.000	0.000
198	A	207	GLN	0	0.085	0.030	10.560	0.067	0.067	0.000	0.000	0.000
199	A	208	PHE	0	-0.032	-0.016	15.713	0.021	0.021	0.000	0.000	0.000
200	A	209	GLN	0	0.011	0.009	17.510	0.022	0.022	0.000	0.000	0.000
201	A	210	ASN	0	-0.006	-0.001	19.041	0.015	0.015	0.000	0.000	0.000
202	A	211	GLN	0	-0.024	0.000	20.625	0.033	0.033	0.000	0.000	0.000
203	A	212	ASP	-1	-0.774	-0.882	19.849	-0.276	-0.276	0.000	0.000	0.000
204	A	213	ILE	0	-0.027	-0.030	18.280	0.015	0.015	0.000	0.000	0.000
205	A	214	PHE	0	-0.017	-0.021	16.624	0.003	0.003	0.000	0.000	0.000
206	A	215	HIS	0	-0.053	-0.020	21.184	0.015	0.015	0.000	0.000	0.000
207	A	216	ASP	-1	-0.822	-0.859	23.377	-0.130	-0.130	0.000	0.000	0.000
208	A	217	LEU	0	-0.066	-0.024	20.323	0.006	0.006	0.000	0.000	0.000
209	A	218	ALA	0	0.009	0.020	24.333	0.010	0.010	0.000	0.000	0.000
210	A	219	PHE	0	0.013	-0.026	20.643	-0.009	-0.009	0.000	0.000	0.000
211	A	220	THR	0	-0.038	-0.015	26.825	0.012	0.012	0.000	0.000	0.000
212	A	221	PRO	0	0.027	0.004	27.892	-0.007	-0.007	0.000	0.000	0.000
213	A	222	LEU	0	-0.044	0.002	24.708	-0.003	-0.003	0.000	0.000	0.000
214	A	223	THR	0	0.002	0.001	28.494	0.005	0.005	0.000	0.000	0.000
215	A	224	ILE	0	0.006	-0.003	25.971	-0.009	-0.009	0.000	0.000	0.000
216	A	225	THR	0	-0.012	-0.026	30.052	0.007	0.007	0.000	0.000	0.000
217	A	226	LEU	0	-0.001	-0.010	32.332	0.000	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.029	-0.019	33.968	0.002	0.002	0.000	0.000	0.000
219	A	228	GLY	0	-0.004	0.010	29.640	-0.003	-0.003	0.000	0.000	0.000
220	A	229	GLU	-1	-0.826	-0.882	28.571	-0.070	-0.070	0.000	0.000	0.000
221	A	230	TYR	0	0.000	-0.032	22.906	0.008	0.008	0.000	0.000	0.000
222	A	231	ASN	0	0.023	0.004	28.925	0.003	0.003	0.000	0.000	0.000
223	A	232	VAL	0	0.052	0.032	29.432	0.000	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.869	0.919	32.088	0.052	0.052	0.000	0.000	0.000
225	A	234	VAL	0	0.009	0.013	35.076	-0.004	-0.004	0.000	0.000	0.000
226	A	235	ASN	0	-0.034	-0.014	37.484	0.004	0.004	0.000	0.000	0.000
227	A	236	SER	0	0.015	-0.008	40.071	0.003	0.003	0.000	0.000	0.000
228	A	237	ILE	0	-0.004	0.008	40.337	-0.004	-0.004	0.000	0.000	0.000
229	A	238	ARG	1	0.833	0.907	39.780	0.065	0.065	0.000	0.000	0.000
230	A	239	ILE	0	0.012	0.006	42.696	-0.004	-0.004	0.000	0.000	0.000
231	A	240	ASN	0	0.035	0.012	44.433	0.000	0.000	0.000	0.000	0.000
232	A	241	GLN	0	-0.003	-0.011	44.516	0.000	0.000	0.000	0.000	0.000
233	A	242	HIS	0	-0.019	0.003	45.894	0.003	0.003	0.000	0.000	0.000
234	A	243	SER	0	0.001	0.000	46.333	-0.002	-0.002	0.000	0.000	0.000
235	A	244	VAL	0	-0.062	-0.028	45.278	0.002	0.002	0.000	0.000	0.000
236	A	245	PHE	0	0.006	0.026	41.645	0.000	0.000	0.000	0.000	0.000
237	A	246	PRO	0	0.025	0.001	44.376	-0.002	-0.002	0.000	0.000	0.000
238	A	247	LEU	0	0.003	0.013	46.470	0.000	0.000	0.000	0.000	0.000
239	A	260	GLY	0	-0.045	-0.033	33.755	0.002	0.002	0.000	0.000	0.000
240	A	261	GLY	0	0.027	0.008	34.917	0.003	0.003	0.000	0.000	0.000
241	A	262	THR	0	-0.058	-0.031	34.435	0.001	0.001	0.000	0.000	0.000
242	A	263	MET	0	-0.002	0.017	32.846	-0.003	-0.003	0.000	0.000	0.000
243	A	264	ILE	0	0.024	0.012	28.430	-0.002	-0.002	0.000	0.000	0.000
244	A	265	SER	0	0.011	-0.007	30.350	-0.002	-0.002	0.000	0.000	0.000
245	A	266	THR	0	0.010	-0.014	27.542	0.000	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.039	-0.008	30.713	0.000	0.000	0.000	0.000	0.000
247	A	268	THR	0	0.030	0.002	33.660	0.006	0.006	0.000	0.000	0.000
248	A	269	PRO	0	0.017	0.021	34.790	-0.005	-0.005	0.000	0.000	0.000
249	A	270	HIS	0	-0.027	-0.009	35.958	-0.006	-0.006	0.000	0.000	0.000
250	A	271	MET	0	0.046	0.046	37.732	0.001	0.001	0.000	0.000	0.000
251	A	272	VAL	0	-0.037	-0.015	38.770	0.004	0.004	0.000	0.000	0.000
252	A	273	LEU	0	0.007	0.009	40.454	-0.001	-0.001	0.000	0.000	0.000
253	A	274	GLN	0	0.032	0.020	43.247	0.001	0.001	0.000	0.000	0.000
254	A	275	GLN	0	0.014	-0.005	45.687	0.000	0.000	0.000	0.000	0.000
255	A	276	SER	0	0.000	-0.005	49.246	0.000	0.000	0.000	0.000	0.000
256	A	277	VAL	0	0.056	0.030	44.268	0.000	0.000	0.000	0.000	0.000
257	A	278	TYR	0	-0.025	-0.008	46.084	0.000	0.000	0.000	0.000	0.000
258	A	279	GLN	0	0.005	0.017	47.598	0.000	0.000	0.000	0.000	0.000
259	A	280	ALA	0	0.022	0.026	49.078	0.000	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.055	0.008	42.022	0.000	0.000	0.000	0.000	0.000
261	A	282	THR	0	-0.031	-0.037	47.486	0.000	0.000	0.000	0.000	0.000
262	A	283	GLN	0	-0.002	-0.010	49.338	0.001	0.001	0.000	0.000	0.000
263	A	284	VAL	0	-0.003	0.009	48.952	0.001	0.001	0.000	0.000	0.000
264	A	285	PHE	0	0.017	-0.009	43.874	0.000	0.000	0.000	0.000	0.000
265	A	286	ALA	0	-0.008	-0.015	48.857	0.000	0.000	0.000	0.000	0.000
266	A	287	GLN	0	-0.077	-0.041	52.168	0.002	0.002	0.000	0.000	0.000
267	A	288	GLN	0	-0.036	0.004	48.675	0.000	0.000	0.000	0.000	0.000
268	A	289	LEU	0	0.026	0.017	48.750	-0.002	-0.002	0.000	0.000	0.000
269	A	290	PRO	0	0.000	0.000	52.549	0.002	0.002	0.000	0.000	0.000
270	A	291	LYS	1	1.046	1.016	55.932	0.037	0.037	0.000	0.000	0.000
271	A	292	GLN	0	0.013	0.009	57.781	-0.001	-0.001	0.000	0.000	0.000
272	A	293	ALA	0	0.019	0.006	53.475	0.000	0.000	0.000	0.000	0.000
273	A	294	GLN	0	-0.013	-0.009	54.168	-0.001	-0.001	0.000	0.000	0.000
274	A	295	VAL	0	-0.051	-0.026	54.420	0.002	0.002	0.000	0.000	0.000
275	A	296	LYS	1	0.956	0.976	55.194	0.036	0.036	0.000	0.000	0.000
276	A	297	SER	0	-0.016	-0.012	51.690	0.000	0.000	0.000	0.000	0.000
277	A	298	VAL	0	0.034	0.010	49.789	0.001	0.001	0.000	0.000	0.000
278	A	299	ALA	0	0.018	0.023	49.558	-0.002	-0.002	0.000	0.000	0.000
279	A	300	PRO	0	-0.002	-0.009	44.554	-0.001	-0.001	0.000	0.000	0.000
280	A	301	PHE	0	0.037	0.003	43.121	0.001	0.001	0.000	0.000	0.000
281	A	302	GLY	0	0.027	0.013	48.261	0.002	0.002	0.000	0.000	0.000
282	A	303	LEU	0	-0.034	-0.008	49.098	0.002	0.002	0.000	0.000	0.000
283	A	304	CYS	0	-0.042	-0.008	46.103	0.001	0.001	0.000	0.000	0.000
284	A	305	PHE	0	0.065	0.021	48.671	0.003	0.003	0.000	0.000	0.000
285	A	306	ASN	0	0.005	-0.001	51.422	-0.001	-0.001	0.000	0.000	0.000
286	A	307	SER	0	0.030	0.003	48.405	0.001	0.001	0.000	0.000	0.000
287	A	308	ASN	0	-0.008	0.005	49.843	-0.003	-0.003	0.000	0.000	0.000
288	A	309	LYS	1	0.839	0.947	52.459	0.045	0.045	0.000	0.000	0.000
289	A	310	ILE	0	0.010	-0.008	49.875	0.001	0.001	0.000	0.000	0.000
290	A	311	ASN	0	-0.027	0.002	46.638	-0.003	-0.003	0.000	0.000	0.000
291	A	312	ALA	0	0.030	0.008	46.463	-0.001	-0.001	0.000	0.000	0.000
292	A	313	TYR	0	-0.030	-0.015	43.567	0.002	0.002	0.000	0.000	0.000
293	A	314	PRO	0	-0.020	-0.005	44.071	-0.002	-0.002	0.000	0.000	0.000
294	A	315	SER	0	-0.025	0.000	40.762	-0.003	-0.003	0.000	0.000	0.000
295	A	316	VAL	0	0.006	-0.008	39.642	0.005	0.005	0.000	0.000	0.000
296	A	317	ASP	-1	-0.761	-0.840	38.105	-0.078	-0.078	0.000	0.000	0.000
297	A	318	LEU	0	0.035	0.013	35.634	0.005	0.005	0.000	0.000	0.000
298	A	319	VAL	0	-0.013	-0.005	36.016	-0.005	-0.005	0.000	0.000	0.000
299	A	320	MET	0	-0.002	0.003	32.020	0.003	0.003	0.000	0.000	0.000
300	A	321	ASP	-1	-0.831	-0.889	33.253	-0.053	-0.053	0.000	0.000	0.000
301	A	322	LYS	1	0.880	0.919	33.629	0.062	0.062	0.000	0.000	0.000
302	A	323	PRO	0	0.051	0.015	38.334	-0.003	-0.003	0.000	0.000	0.000
303	A	324	ASN	0	-0.074	-0.036	37.479	0.002	0.002	0.000	0.000	0.000
304	A	325	GLY	0	0.005	0.037	36.049	-0.002	-0.002	0.000	0.000	0.000
305	A	326	PRO	0	0.004	-0.005	30.392	0.003	0.003	0.000	0.000	0.000
306	A	327	VAL	0	-0.011	-0.027	33.467	0.004	0.004	0.000	0.000	0.000
307	A	328	TRP	0	0.044	0.039	28.633	-0.006	-0.006	0.000	0.000	0.000
308	A	329	ARG	1	0.861	0.900	33.255	0.084	0.084	0.000	0.000	0.000
309	A	330	ILE	0	-0.004	0.000	33.930	-0.007	-0.007	0.000	0.000	0.000
310	A	331	SER	0	-0.017	-0.034	36.216	0.008	0.008	0.000	0.000	0.000
311	A	332	GLY	0	0.081	0.020	38.541	-0.001	-0.001	0.000	0.000	0.000
312	A	333	GLU	-1	-0.948	-0.983	39.382	-0.089	-0.089	0.000	0.000	0.000
313	A	334	ASP	-1	-0.789	-0.849	34.856	-0.112	-0.112	0.000	0.000	0.000
314	A	335	LEU	0	-0.015	-0.001	37.361	-0.002	-0.002	0.000	0.000	0.000
315	A	336	MET	0	-0.066	-0.005	39.870	0.004	0.004	0.000	0.000	0.000
316	A	337	VAL	0	0.002	0.008	40.489	-0.005	-0.005	0.000	0.000	0.000
317	A	338	GLN	0	0.057	0.025	40.639	0.003	0.003	0.000	0.000	0.000
318	A	339	ALA	0	-0.023	-0.025	43.998	0.000	0.000	0.000	0.000	0.000
319	A	340	GLN	0	-0.105	-0.036	45.067	0.001	0.001	0.000	0.000	0.000
320	A	341	PRO	0	0.057	0.033	48.517	0.000	0.000	0.000	0.000	0.000
321	A	342	GLY	0	0.010	0.005	51.351	0.001	0.001	0.000	0.000	0.000
322	A	343	VAL	0	-0.038	-0.030	50.017	0.002	0.002	0.000	0.000	0.000
323	A	344	THR	0	0.025	0.027	45.845	-0.003	-0.003	0.000	0.000	0.000
324	A	346	LEU	0	0.055	0.025	43.639	-0.003	-0.003	0.000	0.000	0.000
325	A	347	GLY	0	0.019	0.017	41.263	0.002	0.002	0.000	0.000	0.000
326	A	348	VAL	0	-0.044	-0.034	40.725	-0.003	-0.003	0.000	0.000	0.000
327	A	349	MET	0	-0.037	-0.017	41.900	0.003	0.003	0.000	0.000	0.000
328	A	350	ASN	0	0.025	0.001	44.208	0.000	0.000	0.000	0.000	0.000
329	A	351	GLY	0	0.029	0.005	44.044	0.000	0.000	0.000	0.000	0.000
330	A	352	GLY	0	-0.006	0.005	44.813	0.002	0.002	0.000	0.000	0.000
331	A	353	MET	0	0.007	-0.001	47.652	-0.001	-0.001	0.000	0.000	0.000
332	A	354	GLN	0	-0.025	-0.020	45.982	0.001	0.001	0.000	0.000	0.000
333	A	355	PRO	0	0.009	0.026	41.479	0.000	0.000	0.000	0.000	0.000
334	A	356	ARG	1	0.843	0.882	35.814	0.058	0.058	0.000	0.000	0.000
335	A	357	ALA	0	0.003	0.011	37.167	0.001	0.001	0.000	0.000	0.000
336	A	358	GLU	-1	-0.912	-0.958	39.262	-0.047	-0.047	0.000	0.000	0.000
337	A	359	ILE	0	0.018	0.009	37.735	0.000	0.000	0.000	0.000	0.000
338	A	360	THR	0	-0.028	-0.020	34.972	0.000	0.000	0.000	0.000	0.000
339	A	361	LEU	0	-0.002	0.006	32.213	0.002	0.002	0.000	0.000	0.000
340	A	362	GLY	0	0.084	0.043	33.196	-0.002	-0.002	0.000	0.000	0.000
341	A	363	ALA	0	0.013	-0.008	31.112	-0.006	-0.006	0.000	0.000	0.000
342	A	364	ARG	1	0.841	0.899	31.223	0.088	0.088	0.000	0.000	0.000
343	A	365	GLN	0	-0.033	-0.014	32.684	0.002	0.002	0.000	0.000	0.000
344	A	366	LEU	0	0.003	-0.010	26.951	-0.003	-0.003	0.000	0.000	0.000
345	A	367	GLU	-1	-0.859	-0.931	27.395	-0.145	-0.145	0.000	0.000	0.000
346	A	368	GLU	-1	-0.789	-0.886	27.366	-0.174	-0.174	0.000	0.000	0.000
347	A	369	ASN	0	-0.058	-0.031	26.864	0.006	0.006	0.000	0.000	0.000
348	A	370	LEU	0	0.026	0.018	19.775	-0.011	-0.011	0.000	0.000	0.000
349	A	371	VAL	0	-0.017	-0.008	23.050	0.012	0.012	0.000	0.000	0.000
350	A	372	VAL	0	-0.021	-0.002	18.669	-0.021	-0.021	0.000	0.000	0.000
351	A	373	PHE	0	0.051	0.014	20.239	0.032	0.032	0.000	0.000	0.000
352	A	374	ASP	-1	-0.720	-0.839	18.569	-0.176	-0.176	0.000	0.000	0.000
353	A	375	LEU	0	-0.006	-0.012	19.133	0.023	0.023	0.000	0.000	0.000
354	A	376	ALA	0	-0.052	-0.017	16.909	0.023	0.023	0.000	0.000	0.000
355	A	377	ARG	1	0.779	0.860	15.804	0.165	0.165	0.000	0.000	0.000
356	A	378	SER	0	-0.024	-0.004	21.942	0.001	0.001	0.000	0.000	0.000
357	A	379	ARG	1	0.849	0.921	20.082	0.142	0.142	0.000	0.000	0.000
358	A	380	VAL	0	0.020	0.011	23.511	-0.013	-0.013	0.000	0.000	0.000
359	A	381	GLY	0	-0.007	-0.008	23.281	0.011	0.011	0.000	0.000	0.000
360	A	382	PHE	0	-0.003	-0.014	24.271	-0.008	-0.008	0.000	0.000	0.000
361	A	383	SER	0	0.035	0.017	24.881	0.006	0.006	0.000	0.000	0.000
362	A	384	THR	0	-0.055	-0.034	26.398	0.010	0.010	0.000	0.000	0.000
363	A	385	SER	0	-0.069	-0.051	28.034	0.006	0.006	0.000	0.000	0.000
364	A	386	SER	0	0.057	0.032	28.285	-0.011	-0.011	0.000	0.000	0.000
365	A	387	LEU	0	0.054	0.015	22.787	-0.003	-0.003	0.000	0.000	0.000
366	A	388	HIS	0	-0.037	-0.042	26.757	0.002	0.002	0.000	0.000	0.000
367	A	389	SER	0	-0.058	-0.022	29.400	0.008	0.008	0.000	0.000	0.000
368	A	390	HIS	0	-0.028	-0.006	24.836	-0.004	-0.004	0.000	0.000	0.000
369	A	391	GLY	0	-0.004	0.001	26.566	-0.007	-0.007	0.000	0.000	0.000
370	A	392	VAL	0	-0.084	-0.028	22.471	-0.006	-0.006	0.000	0.000	0.000
371	A	393	LYS	1	0.870	0.909	25.853	0.194	0.194	0.000	0.000	0.000
372	A	395	ALA	0	-0.037	-0.018	22.586	-0.024	-0.024	0.000	0.000	0.000
373	A	396	ASP	-1	-0.820	-0.884	23.089	-0.220	-0.220	0.000	0.000	0.000
374	A	397	LEU	0	-0.020	-0.004	18.267	-0.018	-0.018	0.000	0.000	0.000
375	A	398	PHE	0	-0.006	-0.022	14.014	-0.055	-0.055	0.000	0.000	0.000
376	A	399	ASN	0	0.045	0.041	18.287	0.047	0.047	0.000	0.000	0.000
377	A	400	PHE	0	-0.009	-0.039	18.205	-0.011	-0.011	0.000	0.000	0.000
378	A	401	ALA	0	-0.050	-0.013	19.724	0.014	0.014	0.000	0.000	0.000
379	A	402	ASN	0	0.022	0.014	17.550	0.039	0.039	0.000	0.000	0.000
380	A	403	ALA	0	-0.012	0.012	15.742	-0.006	-0.006	0.000	0.000	0.000

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