FMO DATABASE

FMODB ID: 7M69K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6307192.661379
FMO2-HF: Nuclear repulsion	6157244.676644
FMO2-HF: Total energy	-149947.984736
FMO2-MP2: Total energy	-150376.968102

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.
0.168	2.399	-0.02	-0.967	-1.244	0.003

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 : 0.026 / q_NPA : 0.005

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	ASN	0	0.072	0.034	3.853	-0.535	1.570	-0.019	-0.958	-1.128	0.003
4	A	9	LEU	0	-0.055	-0.016	6.439	0.522	0.522	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.003	0.004	8.893	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.031	-0.001	11.207	0.080	0.080	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.015	-0.011	14.589	0.023	0.023	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.043	-0.002	17.742	0.007	0.007	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.007	-0.008	20.716	0.018	0.018	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.032	-0.021	24.005	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	16	ASN	0	0.020	0.021	27.526	0.012	0.012	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.842	-0.890	30.820	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.048	0.011	33.607	0.003	0.003	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.086	-0.042	36.731	0.004	0.004	0.000	0.000	0.000	0.000
15	A	20	THR	0	-0.036	-0.075	35.907	0.002	0.002	0.000	0.000	0.000	0.000
16	A	21	GLY	0	-0.007	0.006	35.772	0.002	0.002	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.044	-0.011	32.788	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.005	-0.027	27.760	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	24	TRP	0	-0.018	-0.007	27.624	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.041	0.021	22.801	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.005	-0.007	23.822	0.024	0.024	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.032	0.014	20.369	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.001	0.009	17.200	0.031	0.031	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.939	0.966	19.043	0.045	0.045	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.893	0.964	21.083	0.031	0.031	0.000	0.000	0.000	0.000
26	A	31	THR	0	0.016	0.016	21.211	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	32	PRO	0	0.011	-0.037	22.746	0.008	0.008	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.029	0.023	17.103	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	MET	0	-0.039	-0.003	21.769	0.004	0.004	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.033	0.011	21.497	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.030	-0.016	24.377	0.011	0.011	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.024	0.036	25.442	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.049	0.017	25.801	0.012	0.012	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.042	0.020	27.466	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.026	-0.005	24.452	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.846	-0.914	26.897	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.028	-0.015	25.002	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	ASN	0	0.054	0.001	26.381	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	44	GLY	0	0.038	0.046	28.051	0.008	0.008	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.043	-0.070	26.564	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	46	HIS	0	0.002	0.002	24.957	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.004	0.017	22.024	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	48	TRP	0	-0.029	-0.013	25.287	0.012	0.012	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.012	-0.019	26.653	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	50	ASN	0	0.035	0.020	29.650	0.009	0.009	0.000	0.000	0.000	0.000
46	A	51	CYS	0	-0.049	-0.035	28.879	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.867	-0.915	32.683	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	53	GLN	0	-0.037	-0.007	34.329	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.013	-0.022	32.288	0.000	0.000	0.000	0.000	0.000	0.000
50	A	55	TYR	0	-0.009	-0.025	25.735	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.049	-0.011	29.514	0.007	0.007	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.005	-0.038	24.505	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.913	0.960	24.784	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.011	-0.013	20.893	0.007	0.007	0.000	0.000	0.000	0.000
55	A	60	TYR	0	0.006	0.023	23.505	0.003	0.003	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.002	0.001	25.168	0.008	0.008	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.026	0.020	26.952	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	PRO	0	-0.020	0.002	26.242	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.051	0.023	28.830	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	65	CYS	0	-0.028	-0.037	31.591	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.036	0.001	33.346	0.004	0.004	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.003	0.018	28.467	0.005	0.005	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.040	0.004	24.947	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	69	GLN	0	-0.016	-0.020	23.878	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	70	CYS	0	-0.047	0.013	25.772	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	71	SER	0	0.038	0.026	27.854	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.941	0.976	17.766	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.045	-0.042	25.392	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.033	-0.002	27.038	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.067	-0.036	29.926	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	HIS	0	0.004	-0.013	32.613	0.005	0.005	0.000	0.000	0.000	0.000
72	A	77	GLN	0	-0.029	-0.007	35.229	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.006	0.007	35.980	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.069	-0.037	38.306	0.003	0.003	0.000	0.000	0.000	0.000
75	A	81	CYS	0	-0.070	-0.005	34.245	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	82	PRO	0	-0.001	0.013	41.251	0.002	0.002	0.000	0.000	0.000	0.000
77	A	83	ALA	0	0.019	-0.020	42.602	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.038	-0.007	40.983	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.029	0.005	36.238	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.887	0.950	34.593	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.029	0.004	30.483	0.001	0.001	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.021	0.016	32.411	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	90	HIS	0	0.022	-0.002	32.211	0.005	0.005	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.955	0.965	36.805	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	92	ASN	0	0.011	0.002	36.425	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	THR	0	0.048	0.034	32.695	0.004	0.004	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.053	0.021	33.069	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	LEU	0	-0.011	-0.005	28.797	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	MET	0	0.009	0.021	33.336	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	SER	0	0.037	0.019	32.116	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	99	THR	0	0.025	-0.002	32.878	0.004	0.004	0.000	0.000	0.000	0.000
92	A	100	ASN	0	-0.007	0.018	33.186	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.009	-0.007	32.122	0.004	0.004	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.024	0.001	34.272	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.063	-0.052	37.529	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.007	-0.002	38.452	0.005	0.005	0.000	0.000	0.000	0.000
97	A	105	GLN	0	0.017	0.042	39.489	0.001	0.001	0.000	0.000	0.000	0.000
98	A	106	THR	0	0.038	-0.001	36.605	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.004	-0.009	37.185	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	LEU	0	0.015	0.010	36.519	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.020	0.009	34.318	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.809	-0.890	32.532	0.016	0.016	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.041	-0.015	26.096	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.024	0.003	27.265	0.004	0.004	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.812	-0.910	22.592	0.075	0.075	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.744	-0.852	21.751	0.009	0.009	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.014	0.020	16.968	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.039	-0.005	15.597	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.015	-0.010	14.303	0.012	0.012	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.020	-0.017	11.793	0.012	0.012	0.000	0.000	0.000	0.000
111	A	119	HIS	0	0.007	0.009	11.655	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.059	0.030	6.911	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	121	THR	0	-0.042	-0.032	8.592	0.125	0.125	0.000	0.000	0.000	0.000
114	A	122	GLN	0	0.009	-0.008	4.417	-0.010	0.116	-0.001	-0.009	-0.116	0.000
115	A	123	GLY	0	0.042	0.028	7.607	0.025	0.025	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.015	0.022	9.929	0.092	0.092	0.000	0.000	0.000	0.000
117	A	125	THR	0	-0.054	-0.043	11.567	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.082	-0.043	14.176	0.070	0.070	0.000	0.000	0.000	0.000
119	A	127	GLN	0	0.025	0.045	14.884	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.046	0.014	11.365	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	129	GLY	0	0.018	0.031	8.697	0.006	0.006	0.000	0.000	0.000	0.000
122	A	130	PRO	0	0.015	0.010	6.673	0.132	0.132	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.030	-0.020	9.629	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.001	0.010	6.680	0.080	0.080	0.000	0.000	0.000	0.000
125	A	133	THR	0	0.018	-0.018	10.097	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.048	0.000	11.734	0.051	0.051	0.000	0.000	0.000	0.000
127	A	135	PRO	0	0.003	-0.021	13.354	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	136	GLN	0	-0.008	0.005	16.500	0.013	0.013	0.000	0.000	0.000	0.000
129	A	137	PHE	0	-0.007	-0.009	16.823	0.000	0.000	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.006	0.003	19.195	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	PHE	0	-0.054	-0.036	22.451	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.018	-0.003	25.115	0.008	0.008	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.018	0.013	31.261	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	PRO	0	0.031	0.005	33.664	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	SER	0	0.013	0.004	37.063	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	145	PHE	0	-0.015	-0.021	38.096	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.007	0.004	35.389	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.002	0.000	33.870	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	148	GLN	0	-0.071	-0.015	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.939	0.950	40.026	0.029	0.029	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.039	0.015	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	LEU	0	0.005	0.027	33.599	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	152	PRO	0	0.029	0.030	32.504	0.003	0.003	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.988	0.967	35.198	0.056	0.056	0.000	0.000	0.000	0.000
145	A	154	ASN	0	-0.047	-0.025	34.595	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	THR	0	0.014	0.039	30.676	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	156	GLN	0	-0.040	-0.030	30.176	0.006	0.006	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.038	-0.009	29.296	0.007	0.007	0.000	0.000	0.000	0.000
149	A	158	VAL	0	-0.007	-0.013	28.469	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	159	ALA	0	0.019	0.000	23.028	0.007	0.007	0.000	0.000	0.000	0.000
151	A	160	GLY	0	0.012	0.011	25.039	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.069	-0.043	21.268	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	162	GLY	0	0.118	0.091	23.277	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	163	HIS	0	0.011	0.018	21.567	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.048	0.023	23.878	0.010	0.010	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.003	0.004	22.647	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	166	ILE	0	-0.046	-0.031	21.473	0.006	0.006	0.000	0.000	0.000	0.000
158	A	167	SER	0	0.018	0.024	21.680	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	168	LEU	0	0.015	-0.008	19.063	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	PRO	0	0.012	0.025	17.047	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	170	ASN	0	-0.014	-0.003	16.144	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.061	-0.052	16.350	0.039	0.039	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.010	0.001	13.145	0.031	0.031	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.012	0.002	11.821	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.049	-0.024	11.367	0.043	0.043	0.000	0.000	0.000	0.000
166	A	175	HIS	0	-0.048	-0.011	10.409	0.110	0.110	0.000	0.000	0.000	0.000
167	A	176	PHE	0	-0.019	-0.023	7.069	0.098	0.098	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.015	0.030	6.779	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.048	-0.013	7.537	-0.100	-0.100	0.000	0.000	0.000	0.000
170	A	179	GLN	0	-0.005	-0.010	9.529	0.133	0.133	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.916	0.951	12.326	0.002	0.002	0.000	0.000	0.000	0.000
172	A	181	GLN	0	-0.006	-0.012	15.131	0.016	0.016	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.004	0.004	15.646	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	183	THR	0	0.025	0.018	17.638	0.032	0.032	0.000	0.000	0.000	0.000
175	A	184	THR	0	-0.061	-0.021	19.390	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	185	CYS	0	0.028	0.021	21.532	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.029	0.011	23.253	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	187	SER	0	0.048	0.018	26.244	0.004	0.004	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.985	0.992	28.290	0.121	0.121	0.000	0.000	0.000	0.000
180	A	189	TYR	0	-0.037	-0.029	30.615	0.010	0.010	0.000	0.000	0.000	0.000
181	A	190	PRO	0	0.008	0.002	30.814	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	191	THR	0	-0.054	-0.021	31.375	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.036	-0.013	27.638	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.947	0.997	22.626	0.187	0.187	0.000	0.000	0.000	0.000
185	A	194	GLY	0	0.065	0.042	24.020	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.001	-0.012	18.936	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	196	ILE	0	-0.032	-0.016	18.667	0.020	0.020	0.000	0.000	0.000	0.000
188	A	197	ILE	0	0.011	0.014	14.065	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	198	PHE	0	0.014	-0.012	13.551	0.063	0.063	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.077	0.034	11.325	-0.122	-0.122	0.000	0.000	0.000	0.000
191	A	200	ASP	-1	-0.877	-0.937	11.546	-0.327	-0.327	0.000	0.000	0.000	0.000
192	A	201	ALA	0	0.049	0.018	12.296	-0.078	-0.078	0.000	0.000	0.000	0.000
193	A	202	PRO	0	0.004	-0.006	14.230	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	203	ASN	0	-0.072	-0.050	12.743	0.034	0.034	0.000	0.000	0.000	0.000
195	A	204	ASN	0	-0.073	-0.026	8.419	-0.137	-0.137	0.000	0.000	0.000	0.000
196	A	205	MET	0	0.075	0.054	10.515	-0.104	-0.104	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.787	0.837	13.247	0.354	0.354	0.000	0.000	0.000	0.000
198	A	207	GLN	0	0.093	0.038	11.196	0.043	0.043	0.000	0.000	0.000	0.000
199	A	208	PHE	0	-0.083	0.017	15.880	0.030	0.030	0.000	0.000	0.000	0.000
200	A	209	GLN	0	0.019	0.006	17.735	0.022	0.022	0.000	0.000	0.000	0.000
201	A	210	ASN	0	-0.009	-0.008	19.382	0.015	0.015	0.000	0.000	0.000	0.000
202	A	211	GLN	0	-0.022	0.012	21.222	0.028	0.028	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.815	-0.911	20.609	-0.266	-0.266	0.000	0.000	0.000	0.000
204	A	213	ILE	0	-0.020	-0.024	19.118	0.014	0.014	0.000	0.000	0.000	0.000
205	A	214	PHE	0	-0.006	-0.016	17.179	0.009	0.009	0.000	0.000	0.000	0.000
206	A	215	HIS	0	-0.035	0.003	21.653	0.011	0.011	0.000	0.000	0.000	0.000
207	A	216	ASP	-1	-0.821	-0.846	23.928	-0.124	-0.124	0.000	0.000	0.000	0.000
208	A	217	LEU	0	-0.073	-0.031	20.759	0.008	0.008	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.007	0.005	24.909	0.009	0.009	0.000	0.000	0.000	0.000
210	A	219	PHE	0	-0.035	-0.028	21.420	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	220	THR	0	0.022	0.007	27.304	0.011	0.011	0.000	0.000	0.000	0.000
212	A	221	PRO	0	-0.017	-0.009	28.495	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.051	0.001	24.796	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	THR	0	0.010	-0.008	28.753	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.009	-0.003	26.413	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	225	THR	0	-0.033	-0.014	30.462	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	LEU	0	0.038	0.000	32.775	0.001	0.001	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.058	-0.024	34.359	0.001	0.001	0.000	0.000	0.000	0.000
219	A	228	GLY	0	-0.016	0.001	30.303	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.861	-0.922	29.468	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	230	TYR	0	-0.028	-0.039	23.487	0.005	0.005	0.000	0.000	0.000	0.000
222	A	231	ASN	0	-0.026	-0.030	29.602	0.005	0.005	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.037	0.030	30.212	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.936	0.966	32.752	0.051	0.051	0.000	0.000	0.000	0.000
225	A	234	VAL	0	0.000	0.009	36.088	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	235	ASN	0	-0.038	-0.016	38.279	0.004	0.004	0.000	0.000	0.000	0.000
227	A	236	SER	0	0.014	-0.005	40.635	0.003	0.003	0.000	0.000	0.000	0.000
228	A	237	ILE	0	0.018	0.014	40.864	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	238	ARG	1	0.849	0.922	41.167	0.061	0.061	0.000	0.000	0.000	0.000
230	A	239	ILE	0	0.027	0.012	43.232	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	240	ASN	0	0.043	0.022	45.082	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	GLN	0	-0.009	-0.020	45.344	0.002	0.002	0.000	0.000	0.000	0.000
233	A	242	HIS	0	-0.005	0.015	46.825	0.003	0.003	0.000	0.000	0.000	0.000
234	A	243	SER	0	-0.021	-0.006	46.922	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	244	VAL	0	-0.039	-0.003	45.976	0.002	0.002	0.000	0.000	0.000	0.000
236	A	245	PHE	0	-0.016	0.015	42.505	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	PRO	0	0.050	0.003	45.534	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.005	0.002	47.263	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	GLY	0	0.027	0.015	34.843	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	GLY	0	0.005	-0.012	35.707	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	THR	0	-0.007	-0.007	34.850	0.002	0.002	0.000	0.000	0.000	0.000
242	A	263	MET	0	-0.010	0.010	33.266	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	264	ILE	0	0.032	0.022	28.893	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	265	SER	0	0.000	0.002	30.941	0.000	0.000	0.000	0.000	0.000	0.000
245	A	266	THR	0	0.012	-0.016	27.876	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	267	SER	0	0.012	-0.004	31.189	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	THR	0	0.006	0.005	34.102	0.005	0.005	0.000	0.000	0.000	0.000
248	A	269	PRO	0	0.008	0.007	35.150	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	270	HIS	0	-0.012	-0.003	36.471	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	271	MET	0	0.058	0.053	38.192	0.001	0.001	0.000	0.000	0.000	0.000
251	A	272	VAL	0	-0.043	-0.015	39.337	0.004	0.004	0.000	0.000	0.000	0.000
252	A	273	LEU	0	0.006	0.006	41.101	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	274	GLN	0	0.039	0.026	43.803	0.001	0.001	0.000	0.000	0.000	0.000
254	A	275	GLN	0	0.021	0.009	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	276	SER	0	-0.003	-0.023	49.562	0.000	0.000	0.000	0.000	0.000	0.000
256	A	277	VAL	0	0.032	0.026	44.797	0.000	0.000	0.000	0.000	0.000	0.000
257	A	278	TYR	0	-0.033	-0.017	46.773	0.000	0.000	0.000	0.000	0.000	0.000
258	A	279	GLN	0	0.002	-0.005	48.293	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	280	ALA	0	0.021	0.022	49.863	0.000	0.000	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.031	-0.006	43.110	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	282	THR	0	-0.035	-0.027	48.267	0.000	0.000	0.000	0.000	0.000	0.000
262	A	283	GLN	0	-0.015	-0.011	49.923	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	VAL	0	0.004	0.011	49.475	0.000	0.000	0.000	0.000	0.000	0.000
264	A	285	PHE	0	0.016	-0.010	44.432	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	286	ALA	0	-0.009	-0.007	49.512	0.000	0.000	0.000	0.000	0.000	0.000
266	A	287	GLN	0	-0.031	-0.014	52.692	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	288	GLN	0	-0.012	0.010	49.475	0.000	0.000	0.000	0.000	0.000	0.000
268	A	289	LEU	0	-0.035	-0.010	49.007	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	290	PRO	0	0.003	-0.005	52.926	0.002	0.002	0.000	0.000	0.000	0.000
270	A	291	LYS	1	1.034	1.007	56.419	0.032	0.032	0.000	0.000	0.000	0.000
271	A	292	GLN	0	-0.013	-0.010	58.570	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	293	ALA	0	-0.012	-0.003	54.621	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	GLN	0	-0.020	-0.003	55.015	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	295	VAL	0	-0.035	-0.013	55.073	0.002	0.002	0.000	0.000	0.000	0.000
275	A	296	LYS	1	0.934	0.960	55.811	0.030	0.030	0.000	0.000	0.000	0.000
276	A	297	SER	0	-0.001	0.006	52.512	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	298	VAL	0	0.031	0.017	50.175	0.002	0.002	0.000	0.000	0.000	0.000
278	A	299	ALA	0	0.014	0.023	50.191	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	300	PRO	0	-0.012	-0.020	45.312	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	301	PHE	0	0.033	-0.001	43.649	0.000	0.000	0.000	0.000	0.000	0.000
281	A	302	GLY	0	0.020	0.012	48.625	0.002	0.002	0.000	0.000	0.000	0.000
282	A	303	LEU	0	-0.012	-0.001	49.716	0.002	0.002	0.000	0.000	0.000	0.000
283	A	304	CYS	0	-0.037	-0.021	46.366	0.001	0.001	0.000	0.000	0.000	0.000
284	A	305	PHE	0	0.052	0.011	49.625	0.002	0.002	0.000	0.000	0.000	0.000
285	A	306	ASN	0	-0.004	-0.004	51.683	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	307	SER	0	0.089	0.027	48.743	0.001	0.001	0.000	0.000	0.000	0.000
287	A	308	ASN	0	-0.007	-0.002	50.602	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	309	LYS	1	0.856	0.938	52.846	0.039	0.039	0.000	0.000	0.000	0.000
289	A	310	ILE	0	0.026	0.007	50.833	0.001	0.001	0.000	0.000	0.000	0.000
290	A	311	ASN	0	-0.036	0.006	47.194	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	312	ALA	0	0.025	-0.005	46.864	0.000	0.000	0.000	0.000	0.000	0.000
292	A	313	TYR	0	-0.007	0.018	44.063	0.003	0.003	0.000	0.000	0.000	0.000
293	A	314	PRO	0	0.008	0.011	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	315	SER	0	-0.027	-0.006	40.905	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	316	VAL	0	0.012	-0.007	40.071	0.004	0.004	0.000	0.000	0.000	0.000
296	A	317	ASP	-1	-0.800	-0.873	38.665	-0.074	-0.074	0.000	0.000	0.000	0.000
297	A	318	LEU	0	0.003	-0.007	35.989	0.005	0.005	0.000	0.000	0.000	0.000
298	A	319	VAL	0	-0.012	0.006	36.525	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	320	MET	0	-0.002	0.004	32.801	0.004	0.004	0.000	0.000	0.000	0.000
300	A	321	ASP	-1	-0.885	-0.932	33.895	-0.055	-0.055	0.000	0.000	0.000	0.000
301	A	322	LYS	1	0.903	0.921	35.968	0.058	0.058	0.000	0.000	0.000	0.000
302	A	323	PRO	0	0.027	0.001	38.898	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	324	ASN	0	-0.112	-0.061	37.274	0.002	0.002	0.000	0.000	0.000	0.000
304	A	325	GLY	0	0.003	0.051	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	326	PRO	0	0.055	0.016	31.226	0.003	0.003	0.000	0.000	0.000	0.000
306	A	327	VAL	0	-0.014	-0.033	34.106	0.003	0.003	0.000	0.000	0.000	0.000
307	A	328	TRP	0	0.038	0.041	29.479	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	329	ARG	1	0.879	0.916	33.836	0.084	0.084	0.000	0.000	0.000	0.000
309	A	330	ILE	0	0.001	0.001	34.658	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	331	SER	0	-0.012	-0.006	36.959	0.007	0.007	0.000	0.000	0.000	0.000
311	A	332	GLY	0	0.080	0.011	38.901	0.000	0.000	0.000	0.000	0.000	0.000
312	A	333	GLU	-1	-0.959	-0.985	39.949	-0.078	-0.078	0.000	0.000	0.000	0.000
313	A	334	ASP	-1	-0.857	-0.926	35.573	-0.098	-0.098	0.000	0.000	0.000	0.000
314	A	335	LEU	0	-0.051	-0.036	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	MET	0	-0.108	-0.014	40.310	0.004	0.004	0.000	0.000	0.000	0.000
316	A	337	VAL	0	-0.032	-0.020	41.299	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	338	GLN	0	0.042	0.032	39.628	0.005	0.005	0.000	0.000	0.000	0.000
318	A	339	ALA	0	0.053	0.040	44.715	0.000	0.000	0.000	0.000	0.000	0.000
319	A	340	GLN	0	-0.203	-0.118	45.336	0.001	0.001	0.000	0.000	0.000	0.000
320	A	341	PRO	0	0.048	0.024	48.988	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	342	GLY	0	0.013	-0.001	51.280	0.000	0.000	0.000	0.000	0.000	0.000
322	A	343	VAL	0	-0.038	-0.021	50.001	0.001	0.001	0.000	0.000	0.000	0.000
323	A	344	THR	0	0.064	0.052	46.126	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	346	LEU	0	0.065	0.026	43.935	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	347	GLY	0	0.013	0.012	41.880	0.002	0.002	0.000	0.000	0.000	0.000
326	A	348	VAL	0	-0.039	-0.032	41.409	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	349	MET	0	-0.039	-0.021	42.479	0.002	0.002	0.000	0.000	0.000	0.000
328	A	350	ASN	0	0.031	0.001	44.907	0.000	0.000	0.000	0.000	0.000	0.000
329	A	351	GLY	0	0.023	0.002	44.657	0.000	0.000	0.000	0.000	0.000	0.000
330	A	352	GLY	0	0.013	0.019	45.471	0.002	0.002	0.000	0.000	0.000	0.000
331	A	353	MET	0	-0.028	-0.027	48.164	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	354	GLN	0	0.002	-0.005	46.558	0.001	0.001	0.000	0.000	0.000	0.000
333	A	355	PRO	0	0.002	0.032	42.079	0.000	0.000	0.000	0.000	0.000	0.000
334	A	356	ARG	1	0.896	0.917	36.804	0.040	0.040	0.000	0.000	0.000	0.000
335	A	357	ALA	0	-0.002	0.018	37.673	0.001	0.001	0.000	0.000	0.000	0.000
336	A	358	GLU	-1	-0.921	-0.958	39.825	-0.041	-0.041	0.000	0.000	0.000	0.000
337	A	359	ILE	0	0.012	0.001	38.085	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	360	THR	0	-0.023	-0.014	35.565	0.000	0.000	0.000	0.000	0.000	0.000
339	A	361	LEU	0	0.001	0.007	33.076	0.001	0.001	0.000	0.000	0.000	0.000
340	A	362	GLY	0	0.066	0.029	33.587	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	363	ALA	0	0.024	-0.007	31.485	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	364	ARG	1	0.928	0.965	31.839	0.077	0.077	0.000	0.000	0.000	0.000
343	A	365	GLN	0	-0.031	-0.017	33.413	0.000	0.000	0.000	0.000	0.000	0.000
344	A	366	LEU	0	0.001	-0.014	27.835	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	367	GLU	-1	-0.907	-0.942	28.139	-0.120	-0.120	0.000	0.000	0.000	0.000
346	A	368	GLU	-1	-0.783	-0.893	27.518	-0.157	-0.157	0.000	0.000	0.000	0.000
347	A	369	ASN	0	-0.008	0.002	27.037	0.000	0.000	0.000	0.000	0.000	0.000
348	A	370	LEU	0	0.008	0.009	20.831	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	371	VAL	0	-0.024	-0.011	23.440	0.012	0.012	0.000	0.000	0.000	0.000
350	A	372	VAL	0	-0.023	-0.001	19.230	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	373	PHE	0	0.033	0.016	20.937	0.028	0.028	0.000	0.000	0.000	0.000
352	A	374	ASP	-1	-0.802	-0.928	19.370	-0.172	-0.172	0.000	0.000	0.000	0.000
353	A	375	LEU	0	0.017	-0.014	19.259	0.019	0.019	0.000	0.000	0.000	0.000
354	A	376	ALA	0	-0.053	-0.011	17.570	0.021	0.021	0.000	0.000	0.000	0.000
355	A	377	ARG	1	0.845	0.912	17.053	0.164	0.164	0.000	0.000	0.000	0.000
356	A	378	SER	0	-0.020	0.018	22.374	0.007	0.007	0.000	0.000	0.000	0.000
357	A	379	ARG	1	0.910	0.958	20.757	0.142	0.142	0.000	0.000	0.000	0.000
358	A	380	VAL	0	0.027	0.014	23.946	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	381	GLY	0	-0.024	-0.034	23.632	0.009	0.009	0.000	0.000	0.000	0.000
360	A	382	PHE	0	-0.004	-0.015	24.629	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	383	SER	0	0.026	0.019	25.695	0.001	0.001	0.000	0.000	0.000	0.000
362	A	384	THR	0	-0.033	-0.023	27.210	0.009	0.009	0.000	0.000	0.000	0.000
363	A	385	SER	0	-0.064	-0.075	29.069	0.005	0.005	0.000	0.000	0.000	0.000
364	A	386	SER	0	0.025	0.011	29.146	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	387	LEU	0	0.067	0.028	23.582	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	388	HIS	0	-0.072	-0.065	27.200	0.003	0.003	0.000	0.000	0.000	0.000
367	A	389	SER	0	-0.053	-0.013	29.622	0.007	0.007	0.000	0.000	0.000	0.000
368	A	390	HIS	0	-0.020	-0.006	25.501	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	391	GLY	0	-0.032	-0.008	27.064	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	392	VAL	0	-0.051	-0.015	23.005	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	393	LYS	1	0.974	0.965	26.178	0.149	0.149	0.000	0.000	0.000	0.000
372	A	395	ALA	0	-0.057	-0.031	22.823	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	396	ASP	-1	-0.879	-0.921	23.254	-0.198	-0.198	0.000	0.000	0.000	0.000
374	A	397	LEU	0	-0.040	-0.007	18.694	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	398	PHE	0	-0.032	-0.033	13.919	-0.043	-0.043	0.000	0.000	0.000	0.000
376	A	399	ASN	0	0.029	0.044	17.711	0.042	0.042	0.000	0.000	0.000	0.000
377	A	400	PHE	0	0.012	-0.043	17.148	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	401	ALA	0	-0.044	-0.012	19.543	0.012	0.012	0.000	0.000	0.000	0.000
379	A	402	ASN	0	-0.028	0.007	17.456	0.030	0.030	0.000	0.000	0.000	0.000
380	A	403	ALA	0	0.010	0.008	15.539	0.022	0.022	0.000	0.000	0.000	0.000

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