FMO DATABASE

FMODB ID: 16NGZ

Calculation Name: 3E1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E1H

Chain ID: A

ChEMBL ID:

UniProt ID: Q7S6N4

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	383
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6261390.36807
FMO2-HF: Nuclear repulsion	6114961.553712
FMO2-HF: Total energy	-146428.814358
FMO2-MP2: Total energy	-146849.271714

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

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.
1.322	2.771	0	-0.529	-0.923	0

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.003

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	10	LEU	0	-0.002	0.009	3.532	1.496	2.688	0.001	-0.455	-0.739
4	A	11	GLY	0	-0.023	-0.013	5.250	0.474	0.564	-0.001	-0.004	-0.086
5	A	12	LEU	0	-0.056	-0.010	8.564	0.135	0.135	0.000	0.000	0.000
6	A	13	SER	0	-0.006	-0.007	10.590	-0.097	-0.097	0.000	0.000	0.000
7	A	14	ILE	0	0.014	0.007	13.847	0.062	0.062	0.000	0.000	0.000
8	A	15	THR	0	0.008	-0.008	17.253	-0.005	-0.005	0.000	0.000	0.000
9	A	16	GLY	0	0.031	0.017	19.498	0.016	0.016	0.000	0.000	0.000
10	A	17	LEU	0	-0.055	-0.024	21.496	-0.013	-0.013	0.000	0.000	0.000
11	A	18	GLY	0	0.017	0.013	24.466	0.013	0.013	0.000	0.000	0.000
12	A	19	VAL	0	-0.017	-0.013	27.977	-0.007	-0.007	0.000	0.000	0.000
13	A	20	GLN	0	-0.039	-0.014	30.703	0.005	0.005	0.000	0.000	0.000
14	A	21	TYR	0	0.083	0.029	32.181	0.000	0.000	0.000	0.000	0.000
15	A	22	PRO	0	0.010	0.022	36.506	0.003	0.003	0.000	0.000	0.000
16	A	23	PRO	0	0.023	0.002	39.827	-0.001	-0.001	0.000	0.000	0.000
17	A	24	TYR	0	-0.010	0.009	43.071	0.001	0.001	0.000	0.000	0.000
18	A	25	SER	0	-0.072	-0.035	39.225	-0.002	-0.002	0.000	0.000	0.000
19	A	26	LEU	0	0.025	0.020	41.447	-0.003	-0.003	0.000	0.000	0.000
20	A	27	GLY	0	0.067	0.041	43.560	0.004	0.004	0.000	0.000	0.000
21	A	28	PRO	0	0.017	0.017	44.812	-0.002	-0.002	0.000	0.000	0.000
22	A	29	ASP	-1	-0.699	-0.856	46.950	-0.049	-0.049	0.000	0.000	0.000
23	A	30	ALA	0	-0.013	-0.010	47.814	0.001	0.001	0.000	0.000	0.000
24	A	31	ILE	0	-0.039	-0.012	45.116	0.002	0.002	0.000	0.000	0.000
25	A	32	ASP	-1	-0.816	-0.910	47.515	-0.049	-0.049	0.000	0.000	0.000
26	A	33	ILE	0	-0.008	-0.010	49.949	0.002	0.002	0.000	0.000	0.000
27	A	34	LEU	0	-0.018	-0.005	52.998	0.002	0.002	0.000	0.000	0.000
28	A	35	SER	0	-0.007	0.000	51.328	0.002	0.002	0.000	0.000	0.000
29	A	36	LYS	1	0.793	0.860	53.409	0.037	0.037	0.000	0.000	0.000
30	A	37	ARG	1	0.758	0.876	55.766	0.035	0.035	0.000	0.000	0.000
31	A	38	TYR	0	-0.066	-0.048	54.556	0.002	0.002	0.000	0.000	0.000
32	A	39	HIS	0	0.033	0.021	53.788	0.001	0.001	0.000	0.000	0.000
33	A	40	PRO	0	0.060	0.037	57.857	0.000	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.877	-0.908	58.298	-0.033	-0.033	0.000	0.000	0.000
35	A	42	SER	0	0.008	-0.021	56.472	0.001	0.001	0.000	0.000	0.000
36	A	43	PRO	0	0.024	-0.007	56.562	-0.001	-0.001	0.000	0.000	0.000
37	A	44	ALA	0	0.004	0.018	51.859	-0.001	-0.001	0.000	0.000	0.000
38	A	45	MET	0	0.040	0.040	51.797	-0.002	-0.002	0.000	0.000	0.000
39	A	46	LYS	1	0.845	0.905	52.709	0.033	0.033	0.000	0.000	0.000
40	A	47	LYS	1	0.874	0.935	49.571	0.046	0.046	0.000	0.000	0.000
41	A	48	VAL	0	0.032	0.025	47.290	-0.002	-0.002	0.000	0.000	0.000
42	A	49	LEU	0	-0.001	-0.011	48.438	-0.002	-0.002	0.000	0.000	0.000
43	A	50	ALA	0	-0.050	-0.009	50.402	-0.001	-0.001	0.000	0.000	0.000
44	A	51	ILE	0	0.009	-0.011	44.282	-0.002	-0.002	0.000	0.000	0.000
45	A	52	ASN	0	0.013	0.011	45.107	-0.006	-0.006	0.000	0.000	0.000
46	A	53	ARG	1	0.838	0.905	45.079	0.045	0.045	0.000	0.000	0.000
47	A	54	TYR	0	-0.048	-0.020	44.860	0.001	0.001	0.000	0.000	0.000
48	A	55	THR	0	-0.021	0.002	40.607	-0.004	-0.004	0.000	0.000	0.000
49	A	56	GLY	0	0.021	0.022	39.651	-0.005	-0.005	0.000	0.000	0.000
50	A	57	ILE	0	-0.081	-0.024	38.408	-0.004	-0.004	0.000	0.000	0.000
51	A	58	ASP	-1	-0.931	-0.938	40.672	-0.059	-0.059	0.000	0.000	0.000
52	A	59	GLN	0	-0.077	-0.067	41.402	0.005	0.005	0.000	0.000	0.000
53	A	60	ARG	1	0.835	0.900	40.000	0.057	0.057	0.000	0.000	0.000
54	A	61	SER	0	-0.055	-0.027	38.096	0.002	0.002	0.000	0.000	0.000
55	A	62	SER	0	0.008	0.006	40.173	0.000	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.013	-0.026	40.519	0.001	0.001	0.000	0.000	0.000
57	A	64	GLY	0	-0.030	-0.022	42.991	0.003	0.003	0.000	0.000	0.000
58	A	65	ASN	0	0.003	0.000	46.353	-0.002	-0.002	0.000	0.000	0.000
59	A	66	PRO	0	0.022	-0.007	49.065	0.000	0.000	0.000	0.000	0.000
60	A	67	ASP	-1	-0.802	-0.857	51.191	-0.034	-0.034	0.000	0.000	0.000
61	A	68	HIS	0	0.017	0.015	46.855	0.003	0.003	0.000	0.000	0.000
62	A	69	PRO	0	0.037	0.004	51.120	0.000	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.014	0.008	45.842	0.001	0.001	0.000	0.000	0.000
64	A	71	VAL	0	0.000	-0.009	47.807	0.000	0.000	0.000	0.000	0.000
65	A	72	ASN	0	-0.045	-0.020	50.855	0.001	0.001	0.000	0.000	0.000
66	A	73	LYS	1	0.851	0.953	51.577	0.032	0.032	0.000	0.000	0.000
67	A	74	PRO	0	0.019	0.008	55.828	-0.001	-0.001	0.000	0.000	0.000
68	A	75	ASN	0	0.010	0.020	54.805	0.000	0.000	0.000	0.000	0.000
69	A	76	PRO	0	0.032	0.004	50.115	0.000	0.000	0.000	0.000	0.000
70	A	77	PRO	0	-0.054	-0.016	47.552	0.002	0.002	0.000	0.000	0.000
71	A	78	THR	0	0.009	-0.025	48.438	-0.001	-0.001	0.000	0.000	0.000
72	A	79	VAL	0	0.022	0.001	42.683	-0.001	-0.001	0.000	0.000	0.000
73	A	80	LYS	1	0.803	0.886	44.219	0.027	0.027	0.000	0.000	0.000
74	A	81	GLU	-1	-0.759	-0.854	45.823	-0.031	-0.031	0.000	0.000	0.000
75	A	82	LEU	0	-0.029	-0.002	42.949	-0.001	-0.001	0.000	0.000	0.000
76	A	83	HIS	0	-0.018	-0.017	39.787	0.001	0.001	0.000	0.000	0.000
77	A	84	GLU	-1	-0.797	-0.885	42.087	-0.030	-0.030	0.000	0.000	0.000
78	A	85	VAL	0	-0.002	-0.002	43.564	0.000	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.002	0.007	34.330	-0.001	-0.001	0.000	0.000	0.000
80	A	87	MET	0	-0.031	-0.027	38.430	-0.003	-0.003	0.000	0.000	0.000
81	A	88	SER	0	-0.078	-0.044	40.799	0.001	0.001	0.000	0.000	0.000
82	A	89	ASP	-1	-0.835	-0.918	42.196	-0.041	-0.041	0.000	0.000	0.000
83	A	90	GLY	0	0.006	-0.003	38.310	-0.003	-0.003	0.000	0.000	0.000
84	A	91	VAL	0	0.003	-0.001	35.965	-0.004	-0.004	0.000	0.000	0.000
85	A	92	PRO	0	0.001	-0.004	35.807	-0.003	-0.003	0.000	0.000	0.000
86	A	93	LEU	0	-0.014	0.005	35.335	-0.002	-0.002	0.000	0.000	0.000
87	A	94	ALA	0	0.057	0.021	31.647	-0.005	-0.005	0.000	0.000	0.000
88	A	95	VAL	0	0.001	0.026	31.386	-0.004	-0.004	0.000	0.000	0.000
89	A	96	GLU	-1	-0.781	-0.888	32.623	-0.059	-0.059	0.000	0.000	0.000
90	A	97	ALA	0	-0.044	-0.021	29.768	-0.003	-0.003	0.000	0.000	0.000
91	A	98	SER	0	0.036	-0.021	27.946	-0.008	-0.008	0.000	0.000	0.000
92	A	99	ARG	1	0.848	0.919	28.378	0.050	0.050	0.000	0.000	0.000
93	A	100	LYS	1	0.801	0.906	30.042	0.075	0.075	0.000	0.000	0.000
94	A	101	ALA	0	0.030	0.032	24.691	-0.001	-0.001	0.000	0.000	0.000
95	A	102	MET	0	0.007	-0.009	25.217	-0.002	-0.002	0.000	0.000	0.000
96	A	103	ALA	0	-0.020	0.001	26.686	0.005	0.005	0.000	0.000	0.000
97	A	104	GLU	-1	-0.802	-0.861	24.390	-0.131	-0.131	0.000	0.000	0.000
98	A	105	ALA	0	-0.028	-0.012	22.352	0.000	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.876	0.937	23.731	0.053	0.053	0.000	0.000	0.000
100	A	107	LEU	0	-0.029	-0.003	21.669	0.010	0.010	0.000	0.000	0.000
101	A	108	VAL	0	0.017	0.000	26.191	-0.002	-0.002	0.000	0.000	0.000
102	A	109	PRO	0	0.057	0.016	27.704	0.002	0.002	0.000	0.000	0.000
103	A	110	ALA	0	-0.006	-0.009	28.234	-0.001	-0.001	0.000	0.000	0.000
104	A	111	GLN	0	-0.024	-0.008	23.974	0.002	0.002	0.000	0.000	0.000
105	A	112	ILE	0	-0.033	-0.004	23.285	0.000	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.026	-0.024	20.028	0.004	0.004	0.000	0.000	0.000
107	A	114	HIS	0	0.022	0.018	19.163	-0.007	-0.007	0.000	0.000	0.000
108	A	115	MET	0	-0.033	-0.018	22.360	-0.004	-0.004	0.000	0.000	0.000
109	A	116	VAL	0	-0.026	-0.009	19.903	0.004	0.004	0.000	0.000	0.000
110	A	117	SER	0	0.042	0.020	23.246	-0.010	-0.010	0.000	0.000	0.000
111	A	118	THR	0	0.016	0.005	25.615	-0.003	-0.003	0.000	0.000	0.000
112	A	119	THR	0	-0.039	-0.009	27.577	0.004	0.004	0.000	0.000	0.000
113	A	120	CYS	0	-0.098	-0.044	31.036	-0.002	-0.002	0.000	0.000	0.000
114	A	121	THR	0	0.008	-0.017	33.416	0.004	0.004	0.000	0.000	0.000
115	A	122	ASP	-1	-0.779	-0.880	35.561	-0.046	-0.046	0.000	0.000	0.000
116	A	123	SER	0	-0.053	-0.030	35.877	-0.003	-0.003	0.000	0.000	0.000
117	A	124	ALA	0	0.013	0.020	36.744	0.003	0.003	0.000	0.000	0.000
118	A	125	ASN	0	-0.032	-0.006	36.750	-0.001	-0.001	0.000	0.000	0.000
119	A	126	PRO	0	0.009	-0.005	35.787	0.002	0.002	0.000	0.000	0.000
120	A	127	GLY	0	0.068	0.032	33.865	-0.001	-0.001	0.000	0.000	0.000
121	A	128	TYR	0	0.053	-0.015	30.122	0.003	0.003	0.000	0.000	0.000
122	A	129	ASP	-1	-0.786	-0.888	29.353	-0.049	-0.049	0.000	0.000	0.000
123	A	130	HIS	0	-0.024	-0.004	31.669	0.004	0.004	0.000	0.000	0.000
124	A	131	TYR	0	0.002	0.006	33.617	0.004	0.004	0.000	0.000	0.000
125	A	132	VAL	0	0.009	0.006	31.023	0.001	0.001	0.000	0.000	0.000
126	A	133	ALA	0	0.028	0.000	30.408	0.001	0.001	0.000	0.000	0.000
127	A	134	LYS	1	0.814	0.897	31.859	0.029	0.029	0.000	0.000	0.000
128	A	135	GLU	-1	-0.852	-0.916	35.440	-0.027	-0.027	0.000	0.000	0.000
129	A	136	LEU	0	-0.078	-0.029	29.698	0.000	0.000	0.000	0.000	0.000
130	A	137	GLY	0	-0.011	0.002	32.715	0.001	0.001	0.000	0.000	0.000
131	A	138	LEU	0	-0.055	-0.029	27.545	0.003	0.003	0.000	0.000	0.000
132	A	139	SER	0	0.015	0.010	28.356	0.004	0.004	0.000	0.000	0.000
133	A	140	ASP	-1	-0.835	-0.903	30.432	0.002	0.002	0.000	0.000	0.000
134	A	141	ARG	1	0.798	0.869	28.454	-0.013	-0.013	0.000	0.000	0.000
135	A	142	LEU	0	-0.018	0.011	25.193	0.003	0.003	0.000	0.000	0.000
136	A	143	GLU	-1	-0.890	-0.938	21.854	0.003	0.003	0.000	0.000	0.000
137	A	144	LYS	1	0.784	0.883	23.983	0.031	0.031	0.000	0.000	0.000
138	A	145	VAL	0	-0.006	0.000	22.378	0.003	0.003	0.000	0.000	0.000
139	A	146	LEU	0	-0.038	-0.008	25.443	-0.006	-0.006	0.000	0.000	0.000
140	A	147	LEU	0	-0.018	-0.002	22.041	0.004	0.004	0.000	0.000	0.000
141	A	148	HIS	0	0.051	-0.001	26.685	0.000	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.009	0.018	28.723	-0.005	-0.005	0.000	0.000	0.000
143	A	150	ILE	0	-0.026	-0.031	24.312	-0.001	-0.001	0.000	0.000	0.000
144	A	151	GLY	0	0.051	0.020	28.004	-0.006	-0.006	0.000	0.000	0.000
145	A	152	CYS	0	-0.037	-0.027	28.315	-0.004	-0.004	0.000	0.000	0.000
146	A	153	SER	0	0.023	0.023	24.018	-0.001	-0.001	0.000	0.000	0.000
147	A	154	GLY	0	0.040	0.006	23.476	-0.016	-0.016	0.000	0.000	0.000
148	A	155	GLY	0	0.036	0.018	23.353	-0.003	-0.003	0.000	0.000	0.000
149	A	156	LEU	0	0.016	-0.005	18.941	-0.010	-0.010	0.000	0.000	0.000
150	A	157	ALA	0	0.016	0.028	18.553	-0.026	-0.026	0.000	0.000	0.000
151	A	158	ALA	0	0.013	0.010	19.346	-0.003	-0.003	0.000	0.000	0.000
152	A	159	LEU	0	0.008	-0.002	15.456	0.002	0.002	0.000	0.000	0.000
153	A	160	ARG	1	0.850	0.905	14.058	0.248	0.248	0.000	0.000	0.000
154	A	161	THR	0	-0.037	-0.024	14.810	0.002	0.002	0.000	0.000	0.000
155	A	162	ALA	0	0.038	0.010	16.613	0.022	0.022	0.000	0.000	0.000
156	A	163	ALA	0	0.039	0.019	11.409	0.025	0.025	0.000	0.000	0.000
157	A	164	ASN	0	-0.007	-0.010	11.866	-0.024	-0.024	0.000	0.000	0.000
158	A	165	LEU	0	0.002	0.008	13.225	0.054	0.054	0.000	0.000	0.000
159	A	166	CYS	0	-0.053	-0.020	12.482	0.051	0.051	0.000	0.000	0.000
160	A	167	LEU	0	0.014	0.008	7.208	0.096	0.096	0.000	0.000	0.000
161	A	168	GLY	0	0.023	0.016	10.688	0.117	0.117	0.000	0.000	0.000
162	A	169	HIS	0	-0.059	-0.060	13.770	0.046	0.046	0.000	0.000	0.000
163	A	170	THR	0	0.006	0.008	8.991	-0.006	-0.006	0.000	0.000	0.000
164	A	171	ALA	0	-0.014	0.006	11.285	0.091	0.091	0.000	0.000	0.000
165	A	172	ARG	1	0.914	0.965	12.396	-0.118	-0.118	0.000	0.000	0.000
166	A	173	GLY	0	0.016	0.012	14.514	-0.032	-0.032	0.000	0.000	0.000
167	A	174	LYS	1	0.836	0.913	15.680	-0.183	-0.183	0.000	0.000	0.000
168	A	175	PRO	0	0.039	0.024	15.755	0.004	0.004	0.000	0.000	0.000
169	A	176	ALA	0	0.001	0.015	15.475	-0.002	-0.002	0.000	0.000	0.000
170	A	177	ARG	1	0.754	0.871	16.639	-0.014	-0.014	0.000	0.000	0.000
171	A	178	ILE	0	0.005	0.003	16.854	0.010	0.010	0.000	0.000	0.000
172	A	179	LEU	0	0.021	0.017	20.114	-0.019	-0.019	0.000	0.000	0.000
173	A	180	VAL	0	-0.002	0.001	18.897	0.005	0.005	0.000	0.000	0.000
174	A	181	LEU	0	-0.044	-0.023	22.265	0.001	0.001	0.000	0.000	0.000
175	A	182	ALA	0	0.037	0.013	25.812	-0.002	-0.002	0.000	0.000	0.000
176	A	183	LEU	0	-0.028	-0.013	27.928	0.003	0.003	0.000	0.000	0.000
177	A	184	GLU	-1	-0.706	-0.801	31.772	-0.091	-0.091	0.000	0.000	0.000
178	A	185	VAL	0	-0.031	-0.020	34.214	0.001	0.001	0.000	0.000	0.000
179	A	186	SER	0	0.007	-0.010	37.487	0.002	0.002	0.000	0.000	0.000
180	A	187	THR	0	0.010	0.001	39.519	0.002	0.002	0.000	0.000	0.000
181	A	188	THR	0	0.024	0.013	42.140	0.002	0.002	0.000	0.000	0.000
182	A	189	MET	0	-0.006	0.017	39.542	0.003	0.003	0.000	0.000	0.000
183	A	190	VAL	0	0.025	0.003	44.666	0.001	0.001	0.000	0.000	0.000
184	A	191	ARG	1	0.803	0.892	46.717	0.035	0.035	0.000	0.000	0.000
185	A	192	SER	0	0.026	-0.003	45.785	0.001	0.001	0.000	0.000	0.000
186	A	193	GLU	-1	-0.769	-0.864	43.341	-0.054	-0.054	0.000	0.000	0.000
187	A	194	LEU	0	-0.023	-0.020	46.886	0.001	0.001	0.000	0.000	0.000
188	A	195	GLU	-1	-0.902	-0.959	50.264	-0.033	-0.033	0.000	0.000	0.000
189	A	196	SER	0	-0.015	-0.022	47.830	0.001	0.001	0.000	0.000	0.000
190	A	197	ILE	0	-0.041	-0.018	47.275	0.000	0.000	0.000	0.000	0.000
191	A	198	ASP	-1	-0.853	-0.903	50.506	-0.034	-0.034	0.000	0.000	0.000
192	A	199	ALA	0	0.009	0.004	53.643	0.001	0.001	0.000	0.000	0.000
193	A	200	LEU	0	-0.034	-0.016	50.438	0.001	0.001	0.000	0.000	0.000
194	A	201	GLN	0	-0.089	-0.055	52.978	-0.001	-0.001	0.000	0.000	0.000
195	A	202	GLU	-1	-0.800	-0.872	46.951	-0.051	-0.051	0.000	0.000	0.000
196	A	203	THR	0	-0.069	-0.086	46.548	0.000	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.806	0.895	43.117	0.052	0.052	0.000	0.000	0.000
198	A	205	ILE	0	0.063	0.024	39.788	0.000	0.000	0.000	0.000	0.000
199	A	206	GLY	0	0.021	0.019	39.976	-0.002	-0.002	0.000	0.000	0.000
200	A	207	ILE	0	-0.007	0.002	40.670	-0.002	-0.002	0.000	0.000	0.000
201	A	208	ALA	0	0.025	0.025	43.122	0.000	0.000	0.000	0.000	0.000
202	A	209	LEU	0	-0.041	-0.017	37.574	-0.002	-0.002	0.000	0.000	0.000
203	A	210	PHE	0	-0.043	-0.028	34.220	-0.004	-0.004	0.000	0.000	0.000
204	A	211	SER	0	0.035	0.026	36.628	0.002	0.002	0.000	0.000	0.000
205	A	212	ASP	-1	-0.730	-0.841	36.669	-0.064	-0.064	0.000	0.000	0.000
206	A	213	CYS	0	-0.122	-0.065	32.842	-0.001	-0.001	0.000	0.000	0.000
207	A	214	ALA	0	0.051	0.036	31.525	0.000	0.000	0.000	0.000	0.000
208	A	215	SER	0	-0.057	-0.060	27.640	-0.001	-0.001	0.000	0.000	0.000
209	A	216	ALA	0	0.003	0.004	25.404	0.001	0.001	0.000	0.000	0.000
210	A	217	VAL	0	0.000	-0.001	19.118	-0.008	-0.008	0.000	0.000	0.000
211	A	218	ILE	0	-0.020	0.008	20.161	0.011	0.011	0.000	0.000	0.000
212	A	219	LEU	0	0.003	0.003	13.693	-0.021	-0.021	0.000	0.000	0.000
213	A	220	SER	0	-0.005	0.000	15.718	0.049	0.049	0.000	0.000	0.000
214	A	221	ASN	0	0.073	0.004	11.902	-0.082	-0.082	0.000	0.000	0.000
215	A	222	GLY	0	0.036	0.038	11.708	0.071	0.071	0.000	0.000	0.000
216	A	223	ILE	0	-0.005	-0.009	11.514	0.041	0.041	0.000	0.000	0.000
217	A	224	GLY	0	0.003	-0.006	14.742	-0.044	-0.044	0.000	0.000	0.000
218	A	225	GLU	-1	-0.876	-0.916	16.448	-0.047	-0.047	0.000	0.000	0.000
219	A	226	ALA	0	0.010	0.005	17.872	0.028	0.028	0.000	0.000	0.000
220	A	227	PRO	0	0.015	-0.018	16.599	-0.026	-0.026	0.000	0.000	0.000
221	A	228	GLY	0	-0.010	0.007	16.933	-0.021	-0.021	0.000	0.000	0.000
222	A	229	LYS	1	0.932	0.976	10.948	0.186	0.186	0.000	0.000	0.000
223	A	230	PRO	0	0.012	0.021	17.402	-0.039	-0.039	0.000	0.000	0.000
224	A	231	ALA	0	0.005	-0.003	16.887	0.006	0.006	0.000	0.000	0.000
225	A	232	ILE	0	-0.036	-0.008	19.005	0.002	0.002	0.000	0.000	0.000
226	A	233	TYR	0	-0.013	-0.036	16.393	-0.009	-0.009	0.000	0.000	0.000
227	A	234	ASP	-1	-0.786	-0.852	11.199	-0.440	-0.440	0.000	0.000	0.000
228	A	235	LEU	0	-0.044	-0.036	11.161	0.020	0.020	0.000	0.000	0.000
229	A	236	LEU	0	-0.018	-0.011	7.559	-0.046	-0.046	0.000	0.000	0.000
230	A	237	GLY	0	0.058	0.032	7.259	-0.401	-0.401	0.000	0.000	0.000
231	A	238	TRP	0	-0.040	-0.042	8.522	0.120	0.120	0.000	0.000	0.000
232	A	239	GLU	-1	-0.837	-0.881	12.009	-0.558	-0.558	0.000	0.000	0.000
233	A	240	ASN	0	-0.072	-0.043	15.207	0.056	0.056	0.000	0.000	0.000
234	A	241	ARG	1	0.842	0.894	18.467	0.217	0.217	0.000	0.000	0.000
235	A	242	VAL	0	0.045	0.033	21.696	0.002	0.002	0.000	0.000	0.000
236	A	243	ILE	0	-0.042	-0.014	25.461	-0.003	-0.003	0.000	0.000	0.000
237	A	244	PRO	0	-0.008	0.008	28.239	0.004	0.004	0.000	0.000	0.000
238	A	245	ASP	-1	-0.872	-0.939	30.794	-0.071	-0.071	0.000	0.000	0.000
239	A	246	SER	0	-0.046	-0.053	31.491	0.000	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.861	-0.926	32.071	-0.079	-0.079	0.000	0.000	0.000
241	A	248	HIS	0	-0.037	-0.006	34.164	0.002	0.002	0.000	0.000	0.000
242	A	249	ASP	-1	-0.774	-0.852	34.739	-0.075	-0.075	0.000	0.000	0.000
243	A	250	LEU	0	-0.001	-0.009	31.142	-0.001	-0.001	0.000	0.000	0.000
244	A	251	GLY	0	0.017	0.005	34.119	-0.001	-0.001	0.000	0.000	0.000
245	A	252	PHE	0	-0.012	-0.017	32.941	-0.001	-0.001	0.000	0.000	0.000
246	A	253	ASP	-1	-0.873	-0.918	37.452	-0.056	-0.056	0.000	0.000	0.000
247	A	254	VAL	0	-0.027	-0.020	39.788	0.001	0.001	0.000	0.000	0.000
248	A	255	ASP	-1	-0.772	-0.884	41.410	-0.039	-0.039	0.000	0.000	0.000
249	A	256	PRO	0	0.002	-0.008	45.063	0.000	0.000	0.000	0.000	0.000
250	A	257	MET	0	-0.063	-0.007	47.465	0.001	0.001	0.000	0.000	0.000
251	A	258	GLY	0	0.028	0.008	43.347	-0.002	-0.002	0.000	0.000	0.000
252	A	259	TRP	0	-0.029	-0.022	38.239	0.000	0.000	0.000	0.000	0.000
253	A	260	LYS	1	0.822	0.921	41.427	0.043	0.043	0.000	0.000	0.000
254	A	261	VAL	0	-0.019	-0.013	38.276	-0.002	-0.002	0.000	0.000	0.000
255	A	262	VAL	0	0.009	0.021	38.123	0.004	0.004	0.000	0.000	0.000
256	A	263	LEU	0	0.025	-0.009	36.022	-0.005	-0.005	0.000	0.000	0.000
257	A	264	SER	0	-0.062	-0.032	37.921	0.003	0.003	0.000	0.000	0.000
258	A	265	PRO	0	0.026	-0.007	38.094	-0.004	-0.004	0.000	0.000	0.000
259	A	266	ARG	1	0.815	0.884	35.922	0.074	0.074	0.000	0.000	0.000
260	A	267	VAL	0	0.021	0.032	32.695	-0.005	-0.005	0.000	0.000	0.000
261	A	268	PRO	0	0.003	-0.006	32.477	-0.007	-0.007	0.000	0.000	0.000
262	A	269	VAL	0	-0.016	-0.005	32.374	-0.006	-0.006	0.000	0.000	0.000
263	A	270	LEU	0	0.007	0.000	31.008	-0.005	-0.005	0.000	0.000	0.000
264	A	271	ALA	0	0.041	0.029	28.214	-0.008	-0.008	0.000	0.000	0.000
265	A	272	LYS	1	0.822	0.914	27.474	0.103	0.103	0.000	0.000	0.000
266	A	273	ALA	0	-0.023	-0.012	28.033	-0.007	-0.007	0.000	0.000	0.000
267	A	274	SER	0	-0.031	-0.016	24.920	-0.009	-0.009	0.000	0.000	0.000
268	A	275	LEU	0	-0.002	0.023	23.407	-0.018	-0.018	0.000	0.000	0.000
269	A	276	GLN	0	0.094	0.031	21.545	-0.027	-0.027	0.000	0.000	0.000
270	A	277	PRO	0	-0.026	-0.016	21.184	-0.016	-0.016	0.000	0.000	0.000
271	A	278	THR	0	0.012	0.002	18.519	-0.012	-0.012	0.000	0.000	0.000
272	A	279	TYR	0	0.030	-0.001	17.438	-0.038	-0.038	0.000	0.000	0.000
273	A	280	ALA	0	-0.048	-0.021	16.532	-0.035	-0.035	0.000	0.000	0.000
274	A	281	ASP	-1	-0.820	-0.893	15.725	-0.277	-0.277	0.000	0.000	0.000
275	A	282	LEU	0	0.009	0.002	11.883	-0.041	-0.041	0.000	0.000	0.000
276	A	283	LEU	0	-0.036	-0.011	11.753	-0.092	-0.092	0.000	0.000	0.000
277	A	284	SER	0	-0.081	-0.048	11.642	-0.048	-0.048	0.000	0.000	0.000
278	A	285	SER	0	-0.037	-0.031	8.832	-0.013	-0.013	0.000	0.000	0.000
279	A	286	LEU	0	-0.028	-0.026	6.517	-0.273	-0.273	0.000	0.000	0.000
280	A	287	GLN	0	-0.020	-0.001	8.284	-0.030	-0.030	0.000	0.000	0.000
281	A	288	ASP	-1	-0.903	-0.956	7.202	-0.288	-0.288	0.000	0.000	0.000
282	A	289	GLN	0	-0.081	-0.035	3.742	0.775	0.942	0.000	-0.070	-0.098
283	A	290	LEU	0	-0.045	-0.013	7.341	0.016	0.016	0.000	0.000	0.000
284	A	291	PRO	0	0.001	0.000	11.069	0.092	0.092	0.000	0.000	0.000
285	A	292	SER	0	0.018	0.002	14.272	-0.004	-0.004	0.000	0.000	0.000
286	A	293	SER	0	-0.067	-0.035	17.232	0.015	0.015	0.000	0.000	0.000
287	A	294	TYR	0	-0.078	-0.075	15.063	0.019	0.019	0.000	0.000	0.000
288	A	295	GLN	0	0.036	0.016	13.176	-0.055	-0.055	0.000	0.000	0.000
289	A	296	LYS	1	0.854	0.906	16.940	0.200	0.200	0.000	0.000	0.000
290	A	297	PRO	0	0.079	0.044	20.189	-0.005	-0.005	0.000	0.000	0.000
291	A	298	ALA	0	0.028	0.020	21.272	-0.007	-0.007	0.000	0.000	0.000
292	A	299	ASP	-1	-0.746	-0.847	19.313	-0.215	-0.215	0.000	0.000	0.000
293	A	300	PHE	0	0.009	0.017	14.496	-0.001	-0.001	0.000	0.000	0.000
294	A	301	ASP	-1	-0.807	-0.879	19.829	-0.172	-0.172	0.000	0.000	0.000
295	A	302	TRP	0	0.012	-0.022	20.509	-0.032	-0.032	0.000	0.000	0.000
296	A	303	ALA	0	-0.007	0.000	21.230	0.023	0.023	0.000	0.000	0.000
297	A	304	MET	0	-0.014	0.002	22.931	-0.011	-0.011	0.000	0.000	0.000
298	A	305	HIS	0	0.040	0.015	25.132	0.005	0.005	0.000	0.000	0.000
299	A	306	PRO	0	-0.021	-0.001	27.245	0.003	0.003	0.000	0.000	0.000
300	A	307	GLY	0	-0.002	0.012	30.723	0.001	0.001	0.000	0.000	0.000
301	A	308	GLY	0	0.045	-0.011	32.739	0.009	0.009	0.000	0.000	0.000
302	A	309	ALA	0	0.039	0.028	33.946	-0.006	-0.006	0.000	0.000	0.000
303	A	310	THR	0	-0.016	-0.002	34.865	-0.004	-0.004	0.000	0.000	0.000
304	A	311	ILE	0	-0.002	0.009	28.976	-0.002	-0.002	0.000	0.000	0.000
305	A	312	LEU	0	-0.010	0.006	29.375	-0.008	-0.008	0.000	0.000	0.000
306	A	313	SER	0	0.078	0.029	30.701	-0.004	-0.004	0.000	0.000	0.000
307	A	314	GLY	0	0.009	0.009	31.824	0.002	0.002	0.000	0.000	0.000
308	A	315	ALA	0	0.057	0.006	26.619	-0.002	-0.002	0.000	0.000	0.000
309	A	316	GLU	-1	-0.804	-0.882	28.007	-0.121	-0.121	0.000	0.000	0.000
310	A	317	SER	0	-0.014	-0.010	29.900	-0.001	-0.001	0.000	0.000	0.000
311	A	318	ALA	0	-0.089	-0.054	27.901	0.007	0.007	0.000	0.000	0.000
312	A	319	MET	0	-0.039	0.000	21.903	-0.002	-0.002	0.000	0.000	0.000
313	A	320	GLY	0	-0.029	-0.001	25.487	-0.006	-0.006	0.000	0.000	0.000
314	A	321	LEU	0	-0.089	-0.041	23.987	-0.005	-0.005	0.000	0.000	0.000
315	A	322	THR	0	0.029	-0.009	28.163	0.011	0.011	0.000	0.000	0.000
316	A	323	PRO	0	0.060	0.021	29.530	-0.010	-0.010	0.000	0.000	0.000
317	A	324	GLU	-1	-0.832	-0.922	30.352	-0.117	-0.117	0.000	0.000	0.000
318	A	325	HIS	0	-0.055	-0.002	24.491	0.000	0.000	0.000	0.000	0.000
319	A	326	MET	0	-0.053	-0.006	25.326	-0.018	-0.018	0.000	0.000	0.000
320	A	327	ARG	1	0.774	0.870	25.325	0.170	0.170	0.000	0.000	0.000
321	A	328	ALA	0	0.050	0.029	26.884	0.007	0.007	0.000	0.000	0.000
322	A	329	SER	0	-0.020	-0.039	27.052	0.003	0.003	0.000	0.000	0.000
323	A	330	TYR	0	-0.048	-0.050	29.382	0.011	0.011	0.000	0.000	0.000
324	A	331	ASP	-1	-0.787	-0.855	32.127	-0.095	-0.095	0.000	0.000	0.000
325	A	332	ARG	1	0.792	0.873	30.069	0.120	0.120	0.000	0.000	0.000
326	A	333	TYR	0	-0.040	-0.042	33.060	0.005	0.005	0.000	0.000	0.000
327	A	334	ILE	0	0.029	0.014	34.737	0.006	0.006	0.000	0.000	0.000
328	A	335	ASN	0	-0.023	-0.026	36.411	0.009	0.009	0.000	0.000	0.000
329	A	336	HIS	1	0.841	0.927	35.281	0.087	0.087	0.000	0.000	0.000
330	A	337	GLY	0	0.105	0.065	37.233	0.004	0.004	0.000	0.000	0.000
331	A	338	ASN	0	-0.034	-0.021	33.080	-0.012	-0.012	0.000	0.000	0.000
332	A	339	SER	0	-0.004	-0.018	32.188	0.004	0.004	0.000	0.000	0.000
333	A	340	SER	0	0.018	-0.015	31.490	-0.003	-0.003	0.000	0.000	0.000
334	A	341	SER	0	-0.027	-0.009	27.483	-0.008	-0.008	0.000	0.000	0.000
335	A	342	ALA	0	0.018	0.020	26.999	-0.011	-0.011	0.000	0.000	0.000
336	A	343	THR	0	-0.029	-0.009	28.653	-0.001	-0.001	0.000	0.000	0.000
337	A	344	ILE	0	0.042	0.019	23.436	-0.003	-0.003	0.000	0.000	0.000
338	A	345	PHE	0	0.025	0.011	20.832	-0.015	-0.015	0.000	0.000	0.000
339	A	346	SER	0	0.035	0.024	24.737	0.003	0.003	0.000	0.000	0.000
340	A	347	VAL	0	-0.028	-0.005	25.045	0.003	0.003	0.000	0.000	0.000
341	A	348	LEU	0	0.051	0.019	20.013	-0.001	-0.001	0.000	0.000	0.000
342	A	349	ASN	0	-0.022	0.000	23.671	-0.006	-0.006	0.000	0.000	0.000
343	A	350	ARG	1	0.809	0.884	26.116	0.109	0.109	0.000	0.000	0.000
344	A	351	LEU	0	-0.024	-0.008	21.896	0.006	0.006	0.000	0.000	0.000
345	A	352	ARG	1	0.787	0.853	23.465	0.136	0.136	0.000	0.000	0.000
346	A	353	GLU	-1	-0.819	-0.884	25.513	-0.103	-0.103	0.000	0.000	0.000
347	A	354	LYS	1	0.774	0.853	28.930	0.100	0.100	0.000	0.000	0.000
348	A	355	ASP	-1	-0.756	-0.883	29.176	-0.117	-0.117	0.000	0.000	0.000
349	A	356	MET	0	-0.096	-0.049	26.577	-0.008	-0.008	0.000	0.000	0.000
350	A	357	ASP	-1	-0.812	-0.913	28.400	-0.107	-0.107	0.000	0.000	0.000
351	A	358	ALA	0	-0.013	0.006	31.202	0.007	0.007	0.000	0.000	0.000
352	A	359	LEU	0	-0.061	-0.017	26.561	-0.007	-0.007	0.000	0.000	0.000
353	A	360	ALA	0	0.045	0.031	26.951	0.006	0.006	0.000	0.000	0.000
354	A	361	PRO	0	-0.066	-0.019	26.599	0.006	0.006	0.000	0.000	0.000
355	A	362	GLY	0	0.065	0.024	29.764	0.006	0.006	0.000	0.000	0.000
356	A	363	GLY	0	0.037	0.014	29.666	-0.007	-0.007	0.000	0.000	0.000
357	A	364	LYS	1	0.873	0.932	24.817	0.151	0.151	0.000	0.000	0.000
358	A	365	VAL	0	0.054	0.022	23.168	-0.007	-0.007	0.000	0.000	0.000
359	A	366	LYS	1	0.792	0.905	20.141	0.213	0.213	0.000	0.000	0.000
360	A	367	GLU	-1	-0.812	-0.881	16.245	-0.335	-0.335	0.000	0.000	0.000
361	A	368	TYR	0	0.000	0.013	10.951	0.023	0.023	0.000	0.000	0.000
362	A	369	VAL	0	-0.041	-0.030	16.046	0.055	0.055	0.000	0.000	0.000
363	A	370	VAL	0	0.045	0.023	16.232	-0.054	-0.054	0.000	0.000	0.000
364	A	371	GLY	0	0.001	0.010	17.523	0.045	0.045	0.000	0.000	0.000
365	A	372	CYS	0	-0.004	-0.019	18.903	-0.021	-0.021	0.000	0.000	0.000
366	A	373	ALA	0	-0.010	-0.008	21.599	0.021	0.021	0.000	0.000	0.000
367	A	374	PHE	0	0.053	0.017	24.125	-0.007	-0.007	0.000	0.000	0.000
368	A	375	GLY	0	-0.016	-0.008	26.834	0.004	0.004	0.000	0.000	0.000
369	A	376	PRO	0	-0.010	-0.023	28.752	0.000	0.000	0.000	0.000	0.000
370	A	377	GLY	0	0.028	0.022	29.184	-0.006	-0.006	0.000	0.000	0.000
371	A	378	ILE	0	-0.031	-0.010	28.409	-0.003	-0.003	0.000	0.000	0.000
372	A	379	ASN	0	0.021	0.026	24.691	-0.007	-0.007	0.000	0.000	0.000
373	A	380	VAL	0	-0.033	-0.025	21.870	0.002	0.002	0.000	0.000	0.000
374	A	381	GLU	-1	-0.819	-0.885	19.195	-0.258	-0.258	0.000	0.000	0.000
375	A	382	MET	0	-0.013	-0.008	17.377	0.010	0.010	0.000	0.000	0.000
376	A	383	CYS	0	-0.039	-0.006	14.358	-0.021	-0.021	0.000	0.000	0.000
377	A	384	MET	0	0.050	0.041	11.326	0.082	0.082	0.000	0.000	0.000
378	A	385	LEU	0	-0.002	-0.007	12.127	-0.096	-0.096	0.000	0.000	0.000
379	A	386	LYS	1	0.867	0.920	12.478	0.520	0.520	0.000	0.000	0.000
380	A	387	ARG	1	0.866	0.937	14.308	0.245	0.245	0.000	0.000	0.000
381	A	388	ARG	1	0.747	0.834	14.224	0.295	0.295	0.000	0.000	0.000
382	A	389	MET	0	-0.011	0.005	18.419	0.027	0.027	0.000	0.000	0.000
383	A	390	ASN	0	-0.038	-0.015	20.992	0.021	0.021	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)