FMO DATABASE

FMODB ID: 2NRLR

Calculation Name: 5EPD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EPD

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A0

Base Structure: X-ray

Registration Date: 2023-09-22

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5458973.484384
FMO2-HF: Nuclear repulsion	5328589.568613
FMO2-HF: Total energy	-130383.91577
FMO2-MP2: Total energy	-130771.409453

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-14.104	-10.895	11.53	-6.449	-8.291	-0.038

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	7	PHE	0	0.040	0.014	2.285	-3.853	-0.740	0.607	-1.472	-2.248	-0.001
4	A	8	GLN	0	-0.013	0.015	1.920	-8.403	-10.300	10.841	-4.236	-4.708	-0.042
5	A	9	PRO	0	0.007	-0.004	4.528	0.615	0.651	-0.001	-0.011	-0.024	0.000
6	A	10	THR	0	-0.013	0.001	6.549	0.097	0.097	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.007	0.006	8.728	-0.086	-0.086	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.027	0.006	11.645	0.152	0.152	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.033	0.019	14.397	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.018	-0.005	17.373	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.044	-0.001	16.074	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.050	-0.035	12.219	0.004	0.004	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.001	-0.001	10.787	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.029	0.000	10.532	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.055	-0.027	6.503	0.006	0.006	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.907	0.945	3.264	-5.015	-3.830	0.052	-0.484	-0.753	0.004
17	A	21	ILE	0	-0.019	0.009	7.216	0.132	0.132	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.003	-0.007	9.739	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.038	-0.011	13.200	0.011	0.011	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.022	0.001	16.501	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	25	PRO	0	0.008	0.022	18.274	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.059	-0.037	20.032	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.008	-0.018	23.975	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.788	0.877	25.730	-0.198	-0.198	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.055	-0.027	29.665	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.853	0.929	30.674	-0.150	-0.150	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.041	-0.002	33.630	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.030	0.013	35.092	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.007	-0.011	38.429	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.024	0.008	40.524	0.000	0.000	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.004	0.017	36.958	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.003	0.012	36.017	0.007	0.007	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.006	-0.002	31.060	0.000	0.000	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.077	0.051	33.045	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.951	-0.983	32.593	0.078	0.078	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.003	-0.002	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.014	-0.005	28.184	0.003	0.003	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.024	0.008	27.016	0.012	0.012	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.027	0.010	25.866	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.002	0.008	23.992	0.006	0.006	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.029	-0.009	21.740	0.019	0.019	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.033	0.015	20.829	0.010	0.010	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.093	-0.066	21.152	0.000	0.000	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.812	0.896	18.004	-0.228	-0.228	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.038	-0.013	16.568	0.040	0.040	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.019	-0.009	12.962	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.003	-0.002	11.978	0.033	0.033	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.037	0.007	10.899	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.017	-0.024	11.750	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.003	0.003	15.051	0.049	0.049	0.000	0.000	0.000	0.000
51	A	55	ILE	0	0.008	0.008	17.718	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.028	-0.022	20.254	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.838	-0.912	23.814	0.207	0.207	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.014	0.027	25.912	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.030	-0.018	27.865	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.038	0.008	30.476	0.009	0.009	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.004	-0.012	32.612	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.017	-0.031	34.843	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	63	GLN	0	-0.050	-0.033	37.942	0.003	0.003	0.000	0.000	0.000	0.000
60	A	64	GLN	0	0.073	0.040	40.226	0.006	0.006	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.005	0.024	36.384	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	GLN	0	0.018	-0.013	35.421	0.006	0.006	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.030	0.033	35.883	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	68	TYR	0	-0.033	-0.010	31.977	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	GLN	0	0.019	-0.006	36.665	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.851	-0.918	36.190	0.117	0.117	0.000	0.000	0.000	0.000
67	A	71	THR	0	0.004	-0.012	32.373	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.011	0.010	30.441	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.012	0.009	33.202	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.029	-0.011	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	TYR	0	0.020	0.009	34.142	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	76	THR	0	0.006	0.007	37.765	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.002	-0.016	38.100	0.004	0.004	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.032	0.019	38.174	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.006	-0.012	35.413	0.004	0.004	0.000	0.000	0.000	0.000
76	A	80	ILE	0	0.026	0.024	33.789	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.778	-0.889	33.424	0.075	0.075	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.055	-0.019	34.163	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	TRP	0	0.012	-0.018	27.205	0.003	0.003	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.786	0.897	29.198	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.864	0.928	29.810	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.013	-0.005	25.333	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.016	-0.017	24.793	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.005	0.009	24.692	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.039	-0.024	25.346	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.009	0.004	19.546	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	91	HIS	1	0.870	0.928	20.484	-0.138	-0.138	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.860	0.931	21.522	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.854	0.918	19.219	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.008	0.010	17.274	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.042	0.040	15.974	0.004	0.004	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.822	0.895	16.052	-0.164	-0.164	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.022	-0.019	18.104	0.028	0.028	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.008	0.024	19.536	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.040	0.027	22.009	0.011	0.011	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.046	-0.036	23.076	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.026	0.019	25.649	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	102	TRP	0	-0.029	-0.027	28.906	0.009	0.009	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.074	0.024	30.800	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.010	0.003	33.133	0.008	0.008	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.037	0.020	34.578	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.870	0.918	37.085	-0.140	-0.140	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.048	-0.005	33.120	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	SER	0	0.030	-0.020	36.681	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	HIS	0	0.054	0.017	39.464	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.048	0.029	42.842	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.061	-0.030	45.050	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.027	0.003	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	GLN	0	-0.005	-0.005	40.601	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	114	PRO	0	0.010	-0.004	43.389	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.057	-0.036	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.023	0.034	48.420	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	117	GLY	0	-0.032	-0.011	48.529	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.018	-0.002	46.886	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	PRO	0	-0.021	-0.006	41.361	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.006	0.015	40.442	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.027	0.010	39.820	0.008	0.008	0.000	0.000	0.000	0.000
118	A	122	PRO	0	0.024	0.032	37.972	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.000	-0.014	41.067	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.002	0.014	43.230	0.004	0.004	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.017	0.008	42.649	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.847	0.904	42.154	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.039	-0.010	37.478	0.004	0.004	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.812	-0.867	39.361	0.108	0.108	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.029	-0.023	34.754	0.006	0.006	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.808	0.883	37.243	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.017	-0.028	36.484	0.012	0.012	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.008	-0.003	35.813	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.047	0.014	37.674	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.035	-0.025	40.987	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.033	-0.010	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.011	0.012	41.417	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	PHE	0	-0.020	-0.015	35.189	0.005	0.005	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.000	0.003	40.397	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.816	-0.894	41.114	0.115	0.115	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.009	0.009	37.998	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.032	-0.029	41.409	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.821	-0.933	43.515	0.102	0.102	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.066	-0.011	42.261	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.773	0.829	44.596	-0.091	-0.091	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.047	-0.031	44.655	0.005	0.005	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.007	-0.001	40.437	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.792	-0.885	44.807	0.080	0.080	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.023	-0.015	44.657	0.004	0.004	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.900	-0.965	45.060	0.081	0.081	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.783	-0.856	43.974	0.092	0.092	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.031	0.001	40.390	0.004	0.004	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.047	0.019	40.140	0.005	0.005	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.030	0.021	40.911	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.002	-0.005	36.975	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.006	-0.010	35.816	0.008	0.008	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.824	-0.881	36.287	0.101	0.101	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.782	-0.862	37.728	0.115	0.115	0.000	0.000	0.000	0.000
154	A	158	PHE	0	0.004	-0.023	30.544	0.005	0.005	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.753	0.855	33.118	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.835	0.895	33.916	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.006	-0.001	32.974	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.016	0.021	29.703	0.006	0.006	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.052	0.026	30.531	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ASN	0	-0.039	-0.041	32.648	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.001	-0.021	28.131	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.014	-0.006	26.534	0.002	0.002	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.800	-0.869	29.570	0.073	0.073	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.043	-0.031	30.393	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.007	0.021	28.331	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.041	-0.032	24.064	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.813	-0.881	20.502	0.165	0.165	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.024	0.007	22.489	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.044	-0.021	23.372	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.728	-0.836	19.980	0.433	0.433	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.030	0.006	23.681	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	176	HIS	0	0.011	-0.008	25.240	0.026	0.026	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.017	0.009	25.842	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.006	0.001	24.427	0.006	0.006	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.061	-0.055	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.040	0.030	27.704	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	181	TYR	0	0.049	0.048	28.407	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.017	0.014	32.128	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.012	0.000	29.756	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.743	-0.864	27.839	0.252	0.252	0.000	0.000	0.000	0.000
181	A	185	GLN	0	-0.101	-0.081	31.261	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.007	0.003	34.850	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.051	0.035	31.240	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.770	0.864	27.923	-0.243	-0.243	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.768	-0.875	34.215	0.144	0.144	0.000	0.000	0.000	0.000
186	A	190	GLY	0	-0.006	0.000	36.702	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.095	-0.057	36.996	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	ASN	0	-0.100	-0.062	37.847	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	193	MET	0	0.005	0.005	40.225	0.001	0.001	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.749	0.862	42.033	-0.107	-0.107	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.007	-0.020	44.360	0.002	0.002	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.772	-0.862	44.180	0.095	0.095	0.000	0.000	0.000	0.000
193	A	197	THR	0	0.003	-0.016	42.821	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.045	-0.037	38.637	0.004	0.004	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.052	0.027	40.114	0.006	0.006	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.013	0.014	41.537	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.079	-0.059	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.037	0.025	33.476	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.839	-0.912	34.999	0.136	0.136	0.000	0.000	0.000	0.000
200	A	204	ASN	0	0.001	-0.001	36.244	0.004	0.004	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.860	0.946	35.241	-0.148	-0.148	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.021	-0.017	32.086	0.007	0.007	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.808	0.917	33.021	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.031	0.017	34.858	0.003	0.003	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.013	0.009	28.363	0.007	0.007	0.000	0.000	0.000	0.000
206	A	210	LEU	0	0.003	0.017	29.052	0.008	0.008	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.782	-0.881	31.546	0.118	0.118	0.000	0.000	0.000	0.000
208	A	212	VAL	0	0.001	0.005	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.036	-0.037	26.681	0.005	0.005	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.011	0.002	29.408	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.008	0.007	31.620	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.012	-0.021	27.921	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.010	0.002	27.522	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.080	-0.044	28.607	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.879	-0.912	31.751	0.097	0.097	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.062	-0.032	26.165	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	221	GLY	0	0.060	0.051	26.632	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.030	0.015	24.596	0.017	0.017	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.876	-0.946	21.027	0.192	0.192	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.880	0.931	20.675	-0.124	-0.124	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.004	-0.005	22.735	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.042	0.021	20.779	0.020	0.020	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.046	-0.017	21.280	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	228	ARG	1	0.803	0.902	18.600	-0.407	-0.407	0.000	0.000	0.000	0.000
225	A	229	ILE	0	-0.003	-0.007	21.494	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.009	-0.009	21.977	0.036	0.036	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.019	0.026	22.801	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	232	VAL	0	-0.014	0.002	24.712	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.019	-0.021	25.958	0.019	0.019	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.010	0.011	27.546	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.017	-0.008	29.045	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.020	-0.001	31.979	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	GLY	0	-0.002	0.002	31.594	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.046	-0.001	32.572	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.063	0.051	32.928	0.010	0.010	0.000	0.000	0.000	0.000
236	A	240	CYS	0	-0.018	-0.013	32.006	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	SER	0	-0.033	-0.043	33.761	0.003	0.003	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.806	-0.876	31.748	0.176	0.176	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.001	-0.010	28.227	0.001	0.001	0.000	0.000	0.000	0.000
240	A	244	GLN	0	0.001	-0.006	24.157	0.014	0.014	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.013	-0.043	28.267	0.008	0.008	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.030	-0.008	30.677	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	247	TYR	0	0.023	-0.014	25.394	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.757	-0.849	25.654	0.268	0.268	0.000	0.000	0.000	0.000
245	A	249	TYR	0	0.041	0.030	26.903	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.013	0.001	26.281	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	251	VAL	0	0.017	0.005	21.853	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	252	ASP	-1	-0.822	-0.891	24.889	0.209	0.209	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.783	0.892	26.942	-0.183	-0.183	0.000	0.000	0.000	0.000
250	A	254	LEU	0	0.008	0.007	23.686	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.748	-0.841	21.438	0.286	0.286	0.000	0.000	0.000	0.000
252	A	256	ALA	0	-0.054	-0.021	23.997	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.054	-0.029	27.009	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	258	GLY	0	-0.029	-0.012	23.891	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	259	ILE	0	-0.065	-0.030	21.586	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.001	0.010	18.343	0.021	0.021	0.000	0.000	0.000	0.000
257	A	261	TYR	0	-0.060	-0.072	16.329	0.053	0.053	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.010	0.020	17.477	-0.055	-0.055	0.000	0.000	0.000	0.000
259	A	263	HIS	0	-0.046	-0.032	16.732	0.112	0.112	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.013	0.003	16.860	-0.071	-0.071	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.042	-0.021	17.404	0.055	0.055	0.000	0.000	0.000	0.000
262	A	266	GLU	-1	-0.816	-0.859	15.021	0.704	0.704	0.000	0.000	0.000	0.000
263	A	277	PRO	0	-0.009	-0.027	25.910	0.003	0.003	0.000	0.000	0.000	0.000
264	A	278	PHE	0	0.006	0.005	22.393	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	279	ASP	-1	-0.795	-0.876	21.348	0.352	0.352	0.000	0.000	0.000	0.000
266	A	280	TYR	0	0.042	-0.007	18.035	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	281	GLY	0	0.033	0.023	17.838	0.034	0.034	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.060	-0.042	18.847	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	283	LEU	0	-0.013	-0.013	19.927	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.776	0.858	10.906	-0.943	-0.943	0.000	0.000	0.000	0.000
271	A	285	ARG	1	0.816	0.890	17.598	-0.314	-0.314	0.000	0.000	0.000	0.000
272	A	286	ARG	1	0.743	0.857	19.904	-0.253	-0.253	0.000	0.000	0.000	0.000
273	A	287	PHE	0	-0.035	-0.005	17.474	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	288	SER	0	-0.046	-0.048	18.084	0.037	0.037	0.000	0.000	0.000	0.000
275	A	289	ARG	1	0.826	0.929	16.262	-0.269	-0.269	0.000	0.000	0.000	0.000
276	A	290	THR	0	-0.015	-0.010	12.121	0.002	0.002	0.000	0.000	0.000	0.000
277	A	291	TYR	0	-0.022	-0.043	12.984	-0.127	-0.127	0.000	0.000	0.000	0.000
278	A	292	ILE	0	-0.029	-0.016	12.007	0.204	0.204	0.000	0.000	0.000	0.000
279	A	293	ALA	0	0.073	0.046	11.718	-0.125	-0.125	0.000	0.000	0.000	0.000
280	A	294	ASN	0	-0.012	-0.020	13.345	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	295	ASN	0	0.005	0.004	13.179	0.002	0.002	0.000	0.000	0.000	0.000
282	A	296	GLY	0	-0.013	-0.004	16.426	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	297	PHE	0	-0.007	-0.013	15.116	0.033	0.033	0.000	0.000	0.000	0.000
284	A	298	ASP	-1	-0.807	-0.926	12.257	0.865	0.865	0.000	0.000	0.000	0.000
285	A	299	LEU	0	-0.004	0.020	6.393	0.242	0.242	0.000	0.000	0.000	0.000
286	A	300	GLU	-1	-0.918	-0.946	7.582	1.141	1.141	0.000	0.000	0.000	0.000
287	A	301	LEU	0	0.015	0.007	8.852	0.164	0.164	0.000	0.000	0.000	0.000
288	A	302	ALA	0	0.018	0.025	8.451	0.043	0.043	0.000	0.000	0.000	0.000
289	A	303	THR	0	-0.013	-0.028	3.558	0.651	1.145	0.028	-0.183	-0.340	0.001
290	A	304	SER	0	-0.072	-0.045	5.401	-0.096	-0.096	0.000	0.000	0.000	0.000
291	A	305	HIS	0	-0.017	-0.026	8.137	-0.173	-0.173	0.000	0.000	0.000	0.000
292	A	306	LEU	0	-0.043	-0.021	3.913	-0.230	0.048	0.003	-0.063	-0.218	0.000
293	A	307	ALA	0	-0.035	-0.014	5.424	-0.142	-0.142	0.000	0.000	0.000	0.000
294	A	308	ASP	-1	-0.870	-0.910	6.404	0.213	0.213	0.000	0.000	0.000	0.000
295	A	309	GLY	0	0.016	0.013	8.609	-0.151	-0.151	0.000	0.000	0.000	0.000
296	A	310	ARG	1	0.772	0.872	9.974	-0.827	-0.827	0.000	0.000	0.000	0.000
297	A	311	ALA	0	0.001	0.000	9.536	-0.150	-0.150	0.000	0.000	0.000	0.000
298	A	312	ASP	-1	-0.771	-0.854	7.826	1.453	1.453	0.000	0.000	0.000	0.000
299	A	313	LEU	0	-0.044	-0.014	7.489	0.405	0.405	0.000	0.000	0.000	0.000
300	A	314	ILE	0	0.021	0.012	7.743	-0.061	-0.061	0.000	0.000	0.000	0.000
301	A	315	ALA	0	0.021	0.021	10.097	-0.074	-0.074	0.000	0.000	0.000	0.000
302	A	316	PHE	0	0.040	0.026	9.568	-0.088	-0.088	0.000	0.000	0.000	0.000
303	A	317	GLY	0	0.057	0.014	14.713	-0.072	-0.072	0.000	0.000	0.000	0.000
304	A	318	ARG	1	0.965	0.963	18.541	-0.274	-0.274	0.000	0.000	0.000	0.000
305	A	319	PRO	0	0.053	0.034	16.336	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	320	PHE	0	0.113	0.053	13.311	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	321	ILE	0	-0.077	-0.022	18.514	-0.042	-0.042	0.000	0.000	0.000	0.000
308	A	322	ALA	0	0.019	0.002	21.705	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	323	ASN	0	-0.018	-0.001	17.532	-0.044	-0.044	0.000	0.000	0.000	0.000
310	A	324	PRO	0	0.002	-0.006	17.891	0.039	0.039	0.000	0.000	0.000	0.000
311	A	325	ASP	-1	-0.754	-0.867	16.127	0.183	0.183	0.000	0.000	0.000	0.000
312	A	326	LEU	0	0.007	0.007	13.146	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	327	VAL	0	0.007	0.011	8.650	0.084	0.084	0.000	0.000	0.000	0.000
314	A	328	GLU	-1	-0.741	-0.853	9.865	0.218	0.218	0.000	0.000	0.000	0.000
315	A	329	ARG	1	0.781	0.900	12.060	-0.250	-0.250	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.015	-0.009	8.757	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	331	GLN	0	-0.042	-0.021	6.474	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	332	SER	0	-0.057	-0.055	8.524	-0.243	-0.243	0.000	0.000	0.000	0.000
319	A	333	GLY	0	0.007	0.015	11.176	-0.060	-0.060	0.000	0.000	0.000	0.000
320	A	334	ALA	0	-0.026	0.001	12.519	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.001	-0.013	15.770	0.057	0.057	0.000	0.000	0.000	0.000
322	A	336	LEU	0	0.002	0.009	14.541	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	337	ALA	0	-0.007	0.005	18.508	-0.026	-0.026	0.000	0.000	0.000	0.000
324	A	338	GLU	-1	-0.843	-0.934	21.129	0.296	0.296	0.000	0.000	0.000	0.000
325	A	339	VAL	0	-0.080	-0.040	22.683	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	340	ASN	0	0.021	0.002	25.266	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.028	-0.010	29.017	0.000	0.000	0.000	0.000	0.000	0.000
328	A	342	ALA	0	-0.011	0.002	29.813	0.000	0.000	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.867	0.942	30.784	-0.123	-0.123	0.000	0.000	0.000	0.000
330	A	344	ILE	0	-0.017	0.016	26.897	0.003	0.003	0.000	0.000	0.000	0.000
331	A	345	PHE	0	0.020	0.014	28.811	0.003	0.003	0.000	0.000	0.000	0.000
332	A	346	GLY	0	0.079	0.055	32.405	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	347	GLY	0	-0.028	-0.016	33.955	0.003	0.003	0.000	0.000	0.000	0.000
334	A	348	SER	0	0.017	-0.002	35.047	0.002	0.002	0.000	0.000	0.000	0.000
335	A	349	ALA	0	0.060	0.015	31.499	0.009	0.009	0.000	0.000	0.000	0.000
336	A	350	ALA	0	-0.014	0.005	30.747	0.006	0.006	0.000	0.000	0.000	0.000
337	A	351	GLY	0	0.037	0.010	29.299	0.000	0.000	0.000	0.000	0.000	0.000
338	A	352	TYR	0	-0.040	-0.024	27.433	0.018	0.018	0.000	0.000	0.000	0.000
339	A	353	THR	0	-0.004	-0.016	26.137	0.013	0.013	0.000	0.000	0.000	0.000
340	A	354	ASP	-1	-0.819	-0.892	27.605	0.115	0.115	0.000	0.000	0.000	0.000
341	A	355	TYR	0	0.001	0.021	23.820	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	356	PRO	0	0.010	0.027	24.375	0.002	0.002	0.000	0.000	0.000	0.000
343	A	357	ARG	1	0.839	0.897	16.599	-0.067	-0.067	0.000	0.000	0.000	0.000
344	A	358	PHE	0	0.018	0.003	18.574	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	359	SER	0	-0.022	-0.044	20.570	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	360	GLU	-1	-0.892	-0.921	22.768	0.046	0.046	0.000	0.000	0.000	0.000
347	A	361	THR	0	-0.073	-0.046	22.973	0.016	0.016	0.000	0.000	0.000	0.000
348	A	362	THR	0	0.020	0.014	23.165	0.006	0.006	0.000	0.000	0.000	0.000
349	A	363	SER	0	-0.057	-0.049	26.276	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	364	ASP	-1	-0.917	-0.940	28.274	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	365	ASN	0	-0.062	-0.017	29.539	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:5:THR)