FMO DATABASE

FMODB ID: 2LNYR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6309541.008424
FMO2-HF: Nuclear repulsion	6159590.824235
FMO2-HF: Total energy	-149950.184189
FMO2-MP2: Total energy	-150378.944219

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.
-0.55	1.783	-0.017	-1.018	-1.297	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 : 0.013 / q_NPA : 0.004

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	0.035	0.013	3.853	-1.298	0.813	-0.018	-0.983	-1.110	0.003
4	A	9	LEU	0	-0.037	-0.010	6.420	0.584	0.584	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.003	0.001	8.871	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.036	-0.002	11.213	0.077	0.077	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.018	-0.009	14.482	0.028	0.028	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.007	0.006	17.753	0.008	0.008	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.040	-0.019	20.476	0.019	0.019	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.033	-0.025	23.891	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.002	0.006	27.295	0.012	0.012	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.805	-0.894	30.591	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.043	0.012	33.487	0.003	0.003	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.080	-0.029	36.472	0.005	0.005	0.000	0.000	0.000	0.000
15	A	20	THR	0	-0.042	-0.066	35.942	0.002	0.002	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.008	0.015	35.653	0.002	0.002	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.043	-0.011	32.830	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	23	HIS	0	0.003	-0.018	27.751	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	24	TRP	0	-0.019	-0.006	27.644	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.040	0.021	22.792	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.016	-0.008	23.868	0.025	0.025	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.039	0.017	20.506	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.007	0.009	16.782	0.032	0.032	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.893	0.948	19.046	0.056	0.056	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.836	0.910	21.061	0.042	0.042	0.000	0.000	0.000	0.000
26	A	31	THR	0	0.011	0.012	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	PRO	0	0.009	-0.036	22.734	0.008	0.008	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.019	0.020	17.157	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	34	MET	0	-0.005	0.040	21.779	0.006	0.006	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.034	0.010	21.350	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.017	-0.016	24.384	0.012	0.012	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.004	0.029	25.447	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.051	-0.007	25.595	0.012	0.012	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.061	0.022	27.469	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.014	-0.007	24.454	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.836	-0.912	26.896	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.023	-0.015	25.026	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	ASN	0	0.032	-0.012	26.354	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	44	GLY	0	0.033	0.042	28.000	0.008	0.008	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.029	-0.047	26.530	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	46	HIS	0	0.007	-0.005	24.938	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.010	0.010	21.938	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	48	TRP	0	-0.022	-0.018	25.273	0.013	0.013	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.017	-0.007	26.705	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	50	ASN	0	0.033	0.017	29.642	0.009	0.009	0.000	0.000	0.000	0.000
46	A	51	CYS	0	-0.067	-0.041	28.861	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.808	-0.855	32.675	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	53	GLN	0	-0.047	-0.027	34.388	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	GLN	0	0.019	0.013	32.443	0.002	0.002	0.000	0.000	0.000	0.000
50	A	55	TYR	0	0.005	-0.030	25.593	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.021	-0.001	28.985	0.007	0.007	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.011	-0.040	24.453	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.923	0.963	24.878	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.010	-0.009	20.907	0.008	0.008	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.001	0.016	23.491	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.006	0.002	25.011	0.007	0.007	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.029	0.021	26.931	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	63	PRO	0	-0.030	-0.006	26.091	0.005	0.005	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.065	0.033	28.801	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	65	CYS	0	-0.037	-0.047	31.558	0.000	0.000	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.041	0.013	33.258	0.004	0.004	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.006	0.020	28.473	0.004	0.004	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.048	0.005	24.962	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	69	GLN	0	-0.015	-0.015	23.859	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	70	CYS	0	-0.054	0.005	25.738	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	71	SER	0	0.049	0.032	27.829	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.893	0.954	18.041	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.046	-0.041	25.350	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.052	-0.014	26.994	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.058	-0.045	29.886	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.002	-0.022	32.568	0.004	0.004	0.000	0.000	0.000	0.000
72	A	77	GLN	0	-0.024	-0.001	35.185	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.005	0.007	35.971	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.024	-0.018	38.279	0.004	0.004	0.000	0.000	0.000	0.000
75	A	81	CYS	0	-0.104	-0.021	34.229	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	82	PRO	0	-0.008	0.006	41.230	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	ALA	0	0.030	-0.011	42.360	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.036	-0.007	41.005	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.035	0.014	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.875	0.939	34.585	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.014	0.002	30.478	0.000	0.000	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.031	0.014	32.398	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	90	HIS	0	0.014	-0.012	32.323	0.006	0.006	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.961	0.968	36.784	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	92	ASN	0	0.004	-0.007	36.678	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	THR	0	0.057	0.024	32.816	0.004	0.004	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.064	0.025	33.043	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	LEU	0	-0.016	0.000	29.018	0.001	0.001	0.000	0.000	0.000	0.000
89	A	97	MET	0	0.011	0.026	33.312	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	SER	0	0.015	0.000	32.300	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	99	THR	0	0.041	0.021	32.864	0.004	0.004	0.000	0.000	0.000	0.000
92	A	100	ASN	0	-0.009	0.010	33.173	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.006	-0.006	32.126	0.004	0.004	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.023	-0.003	34.311	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.050	-0.048	37.523	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.002	0.009	38.437	0.003	0.003	0.000	0.000	0.000	0.000
97	A	105	GLN	0	0.021	0.045	39.478	0.001	0.001	0.000	0.000	0.000	0.000
98	A	106	THR	0	0.002	-0.031	36.549	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.013	-0.004	37.167	0.003	0.003	0.000	0.000	0.000	0.000
100	A	108	LEU	0	0.010	0.008	36.501	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.016	0.007	34.300	0.000	0.000	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.800	-0.856	32.183	0.007	0.007	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.031	-0.006	26.244	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.017	-0.002	27.244	0.006	0.006	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.791	-0.886	22.507	0.055	0.055	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.764	-0.852	21.734	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.017	0.020	16.820	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.030	-0.005	15.510	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.012	-0.006	14.308	0.008	0.008	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.009	-0.016	11.870	0.016	0.016	0.000	0.000	0.000	0.000
111	A	119	HIS	0	0.027	0.025	11.638	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.050	0.030	6.555	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	121	THR	0	-0.045	-0.044	8.169	0.164	0.164	0.000	0.000	0.000	0.000
114	A	122	GLN	0	0.005	-0.002	3.561	0.011	0.233	0.001	-0.035	-0.187	0.000
115	A	123	GLY	0	0.035	0.023	7.556	0.011	0.011	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.018	0.026	9.486	0.091	0.091	0.000	0.000	0.000	0.000
117	A	125	THR	0	-0.049	-0.036	11.125	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.094	-0.017	13.749	0.084	0.084	0.000	0.000	0.000	0.000
119	A	127	GLN	0	0.010	0.020	14.878	0.007	0.007	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.036	0.018	11.363	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	129	GLY	0	-0.012	0.007	8.443	0.021	0.021	0.000	0.000	0.000	0.000
122	A	130	PRO	0	0.016	0.002	6.543	0.120	0.120	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.022	-0.009	9.487	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.008	0.010	6.654	0.091	0.091	0.000	0.000	0.000	0.000
125	A	133	THR	0	0.027	-0.008	10.104	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.055	-0.008	11.720	0.040	0.040	0.000	0.000	0.000	0.000
127	A	135	PRO	0	0.004	-0.020	13.352	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	136	GLN	0	-0.022	-0.018	16.483	0.016	0.016	0.000	0.000	0.000	0.000
129	A	137	PHE	0	-0.006	-0.009	16.699	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.015	0.012	19.175	0.004	0.004	0.000	0.000	0.000	0.000
131	A	139	PHE	0	-0.044	-0.037	22.428	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.003	0.006	25.096	0.012	0.012	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.019	0.009	31.247	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	PRO	0	0.022	0.005	33.650	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	SER	0	-0.020	-0.044	37.053	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	145	PHE	0	-0.017	-0.022	38.089	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.010	0.001	35.477	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	147	VAL	0	0.001	-0.002	34.006	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	148	GLN	0	-0.077	-0.018	36.827	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.939	0.953	40.046	0.037	0.037	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.044	0.017	38.925	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	LEU	0	0.010	0.031	33.491	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	152	PRO	0	0.030	0.024	32.461	0.004	0.004	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.960	0.962	35.204	0.065	0.065	0.000	0.000	0.000	0.000
145	A	154	ASN	0	-0.031	-0.017	34.631	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.004	0.014	30.629	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	156	GLN	0	-0.041	-0.029	30.209	0.008	0.008	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.044	-0.001	29.284	0.007	0.007	0.000	0.000	0.000	0.000
149	A	158	VAL	0	-0.024	-0.001	28.468	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	159	ALA	0	0.021	0.001	23.047	0.006	0.006	0.000	0.000	0.000	0.000
151	A	160	GLY	0	0.012	0.011	25.031	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.066	-0.042	21.221	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	162	GLY	0	0.113	0.080	23.252	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	163	HIS	0	0.016	0.022	21.649	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.049	0.024	23.838	0.012	0.012	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.015	0.017	22.606	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	166	ILE	0	-0.034	-0.026	21.435	0.002	0.002	0.000	0.000	0.000	0.000
158	A	167	SER	0	0.015	0.016	21.705	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	168	LEU	0	0.015	-0.006	19.112	0.000	0.000	0.000	0.000	0.000	0.000
160	A	169	PRO	0	0.004	0.024	17.003	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	170	ASN	0	-0.006	-0.004	16.114	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.048	-0.021	16.315	0.037	0.037	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.001	0.003	13.194	0.025	0.025	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.014	0.007	11.780	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.049	-0.049	11.338	0.025	0.025	0.000	0.000	0.000	0.000
166	A	175	HIS	0	-0.039	-0.004	10.326	0.126	0.126	0.000	0.000	0.000	0.000
167	A	176	PHE	0	-0.012	-0.023	7.218	0.097	0.097	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.021	0.035	6.743	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.050	-0.012	7.345	-0.116	-0.116	0.000	0.000	0.000	0.000
170	A	179	GLN	0	-0.002	-0.009	9.516	0.161	0.161	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.874	0.926	12.328	0.064	0.064	0.000	0.000	0.000	0.000
172	A	181	GLN	0	-0.053	-0.040	15.026	0.044	0.044	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.003	0.005	15.635	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	183	THR	0	0.019	0.012	17.627	0.036	0.036	0.000	0.000	0.000	0.000
175	A	184	THR	0	-0.012	-0.003	19.409	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	185	CYS	0	-0.010	0.007	21.635	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.028	0.013	23.378	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	187	SER	0	0.040	0.018	26.142	0.004	0.004	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.900	0.937	27.973	0.131	0.131	0.000	0.000	0.000	0.000
180	A	189	TYR	0	-0.022	-0.010	30.211	0.011	0.011	0.000	0.000	0.000	0.000
181	A	190	PRO	0	0.015	-0.002	30.441	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	191	THR	0	-0.031	-0.005	31.024	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.044	-0.014	27.140	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.902	0.972	22.368	0.201	0.201	0.000	0.000	0.000	0.000
185	A	194	GLY	0	0.062	0.040	23.628	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	195	ALA	0	-0.005	-0.013	18.514	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	196	ILE	0	-0.033	-0.010	18.772	0.021	0.021	0.000	0.000	0.000	0.000
188	A	197	ILE	0	0.013	0.010	13.926	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	198	PHE	0	0.009	-0.009	13.652	0.066	0.066	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.080	0.038	11.315	-0.139	-0.139	0.000	0.000	0.000	0.000
191	A	200	ASP	-1	-0.865	-0.922	11.442	-0.373	-0.373	0.000	0.000	0.000	0.000
192	A	201	ALA	0	0.058	0.026	12.254	-0.084	-0.084	0.000	0.000	0.000	0.000
193	A	202	PRO	0	0.015	-0.005	14.247	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	203	ASN	0	-0.056	-0.045	12.868	0.049	0.049	0.000	0.000	0.000	0.000
195	A	204	ASN	0	-0.055	-0.021	8.021	-0.225	-0.225	0.000	0.000	0.000	0.000
196	A	205	MET	0	0.080	0.050	10.634	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.777	0.833	13.365	0.396	0.396	0.000	0.000	0.000	0.000
198	A	207	GLN	0	0.094	0.043	10.898	0.083	0.083	0.000	0.000	0.000	0.000
199	A	208	PHE	0	-0.088	0.002	16.201	0.028	0.028	0.000	0.000	0.000	0.000
200	A	209	GLN	0	0.010	0.005	17.629	0.023	0.023	0.000	0.000	0.000	0.000
201	A	210	ASN	0	-0.006	-0.009	19.343	0.015	0.015	0.000	0.000	0.000	0.000
202	A	211	GLN	0	-0.018	0.015	21.329	0.029	0.029	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.789	-0.888	20.756	-0.298	-0.298	0.000	0.000	0.000	0.000
204	A	213	ILE	0	-0.016	-0.021	19.211	0.013	0.013	0.000	0.000	0.000	0.000
205	A	214	PHE	0	-0.023	-0.020	17.195	0.008	0.008	0.000	0.000	0.000	0.000
206	A	215	HIS	0	-0.051	-0.014	21.685	0.011	0.011	0.000	0.000	0.000	0.000
207	A	216	ASP	-1	-0.821	-0.859	23.940	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	217	LEU	0	-0.080	-0.026	20.840	0.008	0.008	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.010	0.005	24.868	0.009	0.009	0.000	0.000	0.000	0.000
210	A	219	PHE	0	-0.014	-0.022	21.104	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.023	-0.005	27.179	0.013	0.013	0.000	0.000	0.000	0.000
212	A	221	PRO	0	0.031	0.005	28.437	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.053	0.001	24.920	0.000	0.000	0.000	0.000	0.000	0.000
214	A	223	THR	0	-0.002	-0.009	28.753	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.007	-0.005	26.377	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	225	THR	0	-0.037	-0.033	30.449	0.007	0.007	0.000	0.000	0.000	0.000
217	A	226	LEU	0	0.034	0.000	32.754	0.000	0.000	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.047	-0.023	34.333	0.001	0.001	0.000	0.000	0.000	0.000
219	A	228	GLY	0	-0.009	0.006	30.280	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.837	-0.882	29.444	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	230	TYR	0	-0.012	-0.026	23.387	0.004	0.004	0.000	0.000	0.000	0.000
222	A	231	ASN	0	-0.019	-0.026	29.587	0.007	0.007	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.033	0.025	30.179	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.908	0.944	32.750	0.068	0.068	0.000	0.000	0.000	0.000
225	A	234	VAL	0	0.007	0.010	36.012	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	235	ASN	0	-0.032	-0.018	38.179	0.005	0.005	0.000	0.000	0.000	0.000
227	A	236	SER	0	0.021	-0.003	40.553	0.004	0.004	0.000	0.000	0.000	0.000
228	A	237	ILE	0	-0.001	0.014	40.797	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	238	ARG	1	0.849	0.906	40.585	0.074	0.074	0.000	0.000	0.000	0.000
230	A	239	ILE	0	0.013	0.005	43.223	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	240	ASN	0	0.029	0.009	45.118	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	GLN	0	-0.009	-0.019	45.338	0.001	0.001	0.000	0.000	0.000	0.000
233	A	242	HIS	0	-0.006	0.012	46.807	0.003	0.003	0.000	0.000	0.000	0.000
234	A	243	SER	0	-0.019	0.000	46.866	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	244	VAL	0	-0.046	-0.015	45.849	0.002	0.002	0.000	0.000	0.000	0.000
236	A	245	PHE	0	-0.020	0.021	42.319	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	PRO	0	0.038	-0.005	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	247	LEU	0	0.004	0.011	47.168	0.001	0.001	0.000	0.000	0.000	0.000
239	A	260	GLY	0	-0.018	-0.016	34.835	0.001	0.001	0.000	0.000	0.000	0.000
240	A	261	GLY	0	0.040	0.014	35.704	0.002	0.002	0.000	0.000	0.000	0.000
241	A	262	THR	0	-0.048	-0.027	35.032	0.001	0.001	0.000	0.000	0.000	0.000
242	A	263	MET	0	0.004	0.019	33.301	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	264	ILE	0	0.021	0.017	29.037	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	265	SER	0	0.028	0.012	30.923	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	266	THR	0	0.003	-0.006	27.965	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.020	-0.010	31.189	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	THR	0	0.007	-0.003	34.098	0.006	0.006	0.000	0.000	0.000	0.000
248	A	269	PRO	0	0.020	0.017	35.150	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	270	HIS	0	-0.018	-0.005	36.471	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	271	MET	0	0.059	0.050	38.202	0.001	0.001	0.000	0.000	0.000	0.000
251	A	272	VAL	0	-0.040	-0.015	39.337	0.005	0.005	0.000	0.000	0.000	0.000
252	A	273	LEU	0	0.006	0.009	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	274	GLN	0	0.030	0.013	43.791	0.002	0.002	0.000	0.000	0.000	0.000
254	A	275	GLN	0	0.018	0.006	46.030	0.000	0.000	0.000	0.000	0.000	0.000
255	A	276	SER	0	0.007	-0.014	49.548	0.000	0.000	0.000	0.000	0.000	0.000
256	A	277	VAL	0	0.039	0.028	44.828	0.000	0.000	0.000	0.000	0.000	0.000
257	A	278	TYR	0	-0.034	-0.019	46.689	0.000	0.000	0.000	0.000	0.000	0.000
258	A	279	GLN	0	0.005	0.007	48.283	0.000	0.000	0.000	0.000	0.000	0.000
259	A	280	ALA	0	0.017	0.021	49.891	0.000	0.000	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.047	-0.001	42.811	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	282	THR	0	-0.032	-0.037	48.265	0.000	0.000	0.000	0.000	0.000	0.000
262	A	283	GLN	0	-0.021	-0.006	49.950	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	VAL	0	0.008	0.009	49.645	0.001	0.001	0.000	0.000	0.000	0.000
264	A	285	PHE	0	0.012	-0.011	44.677	0.000	0.000	0.000	0.000	0.000	0.000
265	A	286	ALA	0	0.007	0.000	49.551	0.000	0.000	0.000	0.000	0.000	0.000
266	A	287	GLN	0	-0.049	-0.019	52.747	0.000	0.000	0.000	0.000	0.000	0.000
267	A	288	GLN	0	-0.018	0.015	49.445	0.000	0.000	0.000	0.000	0.000	0.000
268	A	289	LEU	0	-0.011	-0.002	49.073	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	290	PRO	0	-0.013	-0.009	53.006	0.002	0.002	0.000	0.000	0.000	0.000
270	A	291	LYS	1	1.041	1.012	56.510	0.038	0.038	0.000	0.000	0.000	0.000
271	A	292	GLN	0	0.009	0.001	58.654	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	293	ALA	0	0.001	-0.001	54.659	0.001	0.001	0.000	0.000	0.000	0.000
273	A	294	GLN	0	-0.018	-0.001	54.940	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	295	VAL	0	-0.047	-0.018	55.140	0.002	0.002	0.000	0.000	0.000	0.000
275	A	296	LYS	1	0.956	0.970	55.923	0.035	0.035	0.000	0.000	0.000	0.000
276	A	297	SER	0	0.008	0.008	52.632	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	298	VAL	0	0.012	0.007	50.059	0.002	0.002	0.000	0.000	0.000	0.000
278	A	299	ALA	0	0.019	0.026	50.247	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	300	PRO	0	-0.017	-0.019	45.148	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	301	PHE	0	0.036	-0.004	43.541	0.000	0.000	0.000	0.000	0.000	0.000
281	A	302	GLY	0	0.021	0.012	48.625	0.002	0.002	0.000	0.000	0.000	0.000
282	A	303	LEU	0	-0.016	-0.003	49.842	0.002	0.002	0.000	0.000	0.000	0.000
283	A	304	CYS	0	-0.056	-0.024	46.408	0.001	0.001	0.000	0.000	0.000	0.000
284	A	305	PHE	0	0.064	0.012	49.641	0.002	0.002	0.000	0.000	0.000	0.000
285	A	306	ASN	0	0.007	0.000	51.764	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	307	SER	0	0.099	0.036	48.882	0.001	0.001	0.000	0.000	0.000	0.000
287	A	308	ASN	0	-0.034	-0.019	50.738	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	309	LYS	1	0.847	0.938	52.963	0.043	0.043	0.000	0.000	0.000	0.000
289	A	310	ILE	0	0.008	0.000	50.593	0.002	0.002	0.000	0.000	0.000	0.000
290	A	311	ASN	0	-0.036	0.001	47.356	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	312	ALA	0	0.047	0.007	46.932	0.000	0.000	0.000	0.000	0.000	0.000
292	A	313	TYR	0	-0.037	0.000	44.174	0.002	0.002	0.000	0.000	0.000	0.000
293	A	314	PRO	0	0.017	0.012	44.930	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	315	SER	0	-0.032	-0.001	41.023	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	316	VAL	0	0.001	-0.020	40.180	0.004	0.004	0.000	0.000	0.000	0.000
296	A	317	ASP	-1	-0.782	-0.835	38.654	-0.087	-0.087	0.000	0.000	0.000	0.000
297	A	318	LEU	0	0.023	0.001	36.390	0.005	0.005	0.000	0.000	0.000	0.000
298	A	319	VAL	0	-0.015	0.003	36.470	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	320	MET	0	0.003	0.009	32.822	0.005	0.005	0.000	0.000	0.000	0.000
300	A	321	ASP	-1	-0.842	-0.885	33.741	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	322	LYS	1	0.868	0.897	34.322	0.081	0.081	0.000	0.000	0.000	0.000
302	A	323	PRO	0	0.040	0.002	38.765	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	324	ASN	0	-0.097	-0.048	37.684	0.003	0.003	0.000	0.000	0.000	0.000
304	A	325	GLY	0	0.011	0.053	36.587	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	326	PRO	0	0.036	0.007	31.048	0.003	0.003	0.000	0.000	0.000	0.000
306	A	327	VAL	0	-0.013	-0.032	34.013	0.004	0.004	0.000	0.000	0.000	0.000
307	A	328	TRP	0	0.043	0.041	29.185	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	329	ARG	1	0.867	0.898	33.813	0.095	0.095	0.000	0.000	0.000	0.000
309	A	330	ILE	0	-0.002	-0.003	34.696	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	331	SER	0	-0.017	-0.033	37.020	0.008	0.008	0.000	0.000	0.000	0.000
311	A	332	GLY	0	0.080	0.013	38.979	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	333	GLU	-1	-0.942	-0.977	40.154	-0.087	-0.087	0.000	0.000	0.000	0.000
313	A	334	ASP	-1	-0.800	-0.854	35.997	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	335	LEU	0	-0.014	-0.008	38.267	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	MET	0	-0.082	0.003	40.399	0.004	0.004	0.000	0.000	0.000	0.000
316	A	337	VAL	0	-0.032	-0.017	41.100	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	338	GLN	0	0.051	0.035	40.611	0.003	0.003	0.000	0.000	0.000	0.000
318	A	339	ALA	0	0.034	0.035	44.522	0.000	0.000	0.000	0.000	0.000	0.000
319	A	340	GLN	0	-0.185	-0.116	45.166	0.001	0.001	0.000	0.000	0.000	0.000
320	A	341	PRO	0	0.064	0.029	48.925	0.000	0.000	0.000	0.000	0.000	0.000
321	A	342	GLY	0	0.009	-0.005	51.049	0.000	0.000	0.000	0.000	0.000	0.000
322	A	343	VAL	0	-0.037	-0.012	49.786	0.001	0.001	0.000	0.000	0.000	0.000
323	A	344	THR	0	0.060	0.046	46.272	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	346	LEU	0	0.072	0.032	44.216	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	347	GLY	0	0.017	0.015	41.970	0.002	0.002	0.000	0.000	0.000	0.000
326	A	348	VAL	0	-0.040	-0.033	41.470	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	349	MET	0	-0.041	-0.019	42.465	0.003	0.003	0.000	0.000	0.000	0.000
328	A	350	ASN	0	0.023	-0.002	44.894	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	351	GLY	0	0.023	0.000	44.638	0.001	0.001	0.000	0.000	0.000	0.000
330	A	352	GLY	0	0.006	0.017	45.452	0.002	0.002	0.000	0.000	0.000	0.000
331	A	353	MET	0	-0.009	-0.013	48.147	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	354	GLN	0	-0.011	-0.013	46.523	0.000	0.000	0.000	0.000	0.000	0.000
333	A	355	PRO	0	0.004	0.031	42.061	0.000	0.000	0.000	0.000	0.000	0.000
334	A	356	ARG	1	0.865	0.896	36.442	0.056	0.056	0.000	0.000	0.000	0.000
335	A	357	ALA	0	-0.007	0.012	37.687	0.000	0.000	0.000	0.000	0.000	0.000
336	A	358	GLU	-1	-0.910	-0.961	39.810	-0.053	-0.053	0.000	0.000	0.000	0.000
337	A	359	ILE	0	0.006	0.004	38.275	0.000	0.000	0.000	0.000	0.000	0.000
338	A	360	THR	0	-0.016	-0.013	35.641	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	361	LEU	0	0.011	0.014	33.122	0.002	0.002	0.000	0.000	0.000	0.000
340	A	362	GLY	0	0.058	0.024	33.573	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	363	ALA	0	0.027	-0.010	31.478	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	364	ARG	1	0.879	0.926	31.857	0.087	0.087	0.000	0.000	0.000	0.000
343	A	365	GLN	0	-0.050	-0.022	33.473	0.000	0.000	0.000	0.000	0.000	0.000
344	A	366	LEU	0	0.000	-0.012	27.852	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	367	GLU	-1	-0.880	-0.931	28.228	-0.137	-0.137	0.000	0.000	0.000	0.000
346	A	368	GLU	-1	-0.791	-0.902	27.661	-0.172	-0.172	0.000	0.000	0.000	0.000
347	A	369	ASN	0	-0.030	-0.010	27.131	0.004	0.004	0.000	0.000	0.000	0.000
348	A	370	LEU	0	0.023	0.016	20.952	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	371	VAL	0	-0.029	-0.016	23.445	0.013	0.013	0.000	0.000	0.000	0.000
350	A	372	VAL	0	-0.023	-0.001	19.101	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	373	PHE	0	0.046	0.023	20.942	0.032	0.032	0.000	0.000	0.000	0.000
352	A	374	ASP	-1	-0.775	-0.888	19.564	-0.231	-0.231	0.000	0.000	0.000	0.000
353	A	375	LEU	0	0.026	-0.007	19.381	0.022	0.022	0.000	0.000	0.000	0.000
354	A	376	ALA	0	-0.057	-0.010	17.564	0.023	0.023	0.000	0.000	0.000	0.000
355	A	377	ARG	1	0.835	0.890	16.644	0.237	0.237	0.000	0.000	0.000	0.000
356	A	378	SER	0	-0.025	0.011	22.386	0.009	0.009	0.000	0.000	0.000	0.000
357	A	379	ARG	1	0.864	0.933	20.153	0.193	0.193	0.000	0.000	0.000	0.000
358	A	380	VAL	0	0.026	0.011	23.950	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	381	GLY	0	-0.017	-0.027	23.551	0.011	0.011	0.000	0.000	0.000	0.000
360	A	382	PHE	0	0.008	-0.016	24.548	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	383	SER	0	0.021	0.015	25.673	0.001	0.001	0.000	0.000	0.000	0.000
362	A	384	THR	0	-0.021	-0.017	27.217	0.011	0.011	0.000	0.000	0.000	0.000
363	A	385	SER	0	-0.080	-0.062	28.932	0.007	0.007	0.000	0.000	0.000	0.000
364	A	386	SER	0	0.069	0.046	29.207	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	387	LEU	0	0.072	0.023	23.783	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	388	HIS	0	-0.051	-0.049	27.327	0.003	0.003	0.000	0.000	0.000	0.000
367	A	389	SER	0	-0.062	-0.020	29.791	0.008	0.008	0.000	0.000	0.000	0.000
368	A	390	HIS	0	-0.028	-0.014	25.667	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	391	GLY	0	-0.018	-0.002	27.232	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	392	VAL	0	-0.067	-0.021	23.059	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	393	LYS	1	0.879	0.918	26.195	0.183	0.183	0.000	0.000	0.000	0.000
372	A	395	ALA	0	-0.048	-0.029	22.577	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	396	ASP	-1	-0.836	-0.903	22.910	-0.203	-0.203	0.000	0.000	0.000	0.000
374	A	397	LEU	0	-0.020	0.004	18.656	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	398	PHE	0	-0.013	-0.023	13.769	-0.043	-0.043	0.000	0.000	0.000	0.000
376	A	399	ASN	0	0.018	0.028	17.341	0.044	0.044	0.000	0.000	0.000	0.000
377	A	400	PHE	0	0.027	-0.033	17.713	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	401	ALA	0	-0.046	-0.012	19.259	0.013	0.013	0.000	0.000	0.000	0.000
379	A	402	ASN	0	-0.021	0.013	17.362	0.036	0.036	0.000	0.000	0.000	0.000
380	A	403	ALA	0	0.005	0.005	15.344	0.022	0.022	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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