FMO DATABASE

FMODB ID: VKQ11

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6247866.992715
FMO2-HF: Nuclear repulsion	6101439.622671
FMO2-HF: Total energy	-146427.370044
FMO2-MP2: Total energy	-146847.995672

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.
1.291	2.924	0.028	-0.591	-1.068	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 : 0.005 / q_NPA : -0.010

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	-0.032	-0.014	3.014	1.751	3.210	0.029	-0.558	-0.929
4	A	11	GLY	0	-0.014	-0.007	5.122	0.467	0.564	-0.001	-0.005	-0.091
5	A	12	LEU	0	-0.011	0.006	8.292	0.172	0.172	0.000	0.000	0.000
6	A	13	SER	0	-0.006	-0.008	10.415	-0.103	-0.103	0.000	0.000	0.000
7	A	14	ILE	0	0.007	0.001	13.650	0.063	0.063	0.000	0.000	0.000
8	A	15	THR	0	0.003	-0.016	17.069	-0.006	-0.006	0.000	0.000	0.000
9	A	16	GLY	0	0.027	0.019	19.463	0.018	0.018	0.000	0.000	0.000
10	A	17	LEU	0	-0.042	-0.027	21.350	-0.019	-0.019	0.000	0.000	0.000
11	A	18	GLY	0	0.027	0.021	24.386	0.011	0.011	0.000	0.000	0.000
12	A	19	VAL	0	-0.013	-0.004	27.820	-0.004	-0.004	0.000	0.000	0.000
13	A	20	GLN	0	-0.023	-0.005	30.308	0.004	0.004	0.000	0.000	0.000
14	A	21	TYR	0	0.064	0.037	32.550	-0.003	-0.003	0.000	0.000	0.000
15	A	22	PRO	0	0.025	0.030	36.195	0.003	0.003	0.000	0.000	0.000
16	A	23	PRO	0	0.001	-0.010	39.536	-0.002	-0.002	0.000	0.000	0.000
17	A	24	TYR	0	-0.006	-0.003	42.756	0.000	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.028	0.007	39.770	-0.003	-0.003	0.000	0.000	0.000
19	A	26	LEU	0	-0.012	-0.015	41.150	0.000	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.044	0.045	43.054	0.003	0.003	0.000	0.000	0.000
21	A	28	PRO	0	-0.008	-0.014	44.572	-0.002	-0.002	0.000	0.000	0.000
22	A	29	ASP	-1	-0.693	-0.847	46.945	-0.050	-0.050	0.000	0.000	0.000
23	A	30	ALA	0	-0.041	-0.025	47.816	0.001	0.001	0.000	0.000	0.000
24	A	31	ILE	0	-0.049	-0.017	44.906	0.002	0.002	0.000	0.000	0.000
25	A	32	ASP	-1	-0.816	-0.919	46.721	-0.048	-0.048	0.000	0.000	0.000
26	A	33	ILE	0	-0.017	-0.007	49.659	0.002	0.002	0.000	0.000	0.000
27	A	34	LEU	0	-0.022	-0.004	52.788	0.002	0.002	0.000	0.000	0.000
28	A	35	SER	0	-0.036	-0.013	51.070	0.002	0.002	0.000	0.000	0.000
29	A	36	LYS	1	0.831	0.902	53.105	0.035	0.035	0.000	0.000	0.000
30	A	37	ARG	1	0.790	0.883	55.556	0.033	0.033	0.000	0.000	0.000
31	A	38	TYR	0	-0.067	-0.072	54.032	0.001	0.001	0.000	0.000	0.000
32	A	39	HIS	0	0.060	0.042	53.005	0.001	0.001	0.000	0.000	0.000
33	A	40	PRO	0	0.061	0.046	57.541	-0.001	-0.001	0.000	0.000	0.000
34	A	41	GLU	-1	-1.007	-0.997	57.969	-0.031	-0.031	0.000	0.000	0.000
35	A	42	SER	0	0.048	0.010	56.280	0.001	0.001	0.000	0.000	0.000
36	A	43	PRO	0	-0.009	-0.012	56.383	-0.001	-0.001	0.000	0.000	0.000
37	A	44	ALA	0	0.021	0.017	51.619	-0.001	-0.001	0.000	0.000	0.000
38	A	45	MET	0	0.046	0.040	51.377	-0.002	-0.002	0.000	0.000	0.000
39	A	46	LYS	1	0.916	0.946	52.238	0.031	0.031	0.000	0.000	0.000
40	A	47	LYS	1	0.903	0.944	49.189	0.044	0.044	0.000	0.000	0.000
41	A	48	VAL	0	0.018	0.034	46.581	-0.002	-0.002	0.000	0.000	0.000
42	A	49	LEU	0	0.001	-0.013	47.984	-0.002	-0.002	0.000	0.000	0.000
43	A	50	ALA	0	-0.043	-0.003	50.039	-0.001	-0.001	0.000	0.000	0.000
44	A	51	ILE	0	0.014	-0.004	44.077	-0.002	-0.002	0.000	0.000	0.000
45	A	52	ASN	0	0.030	0.007	45.055	-0.006	-0.006	0.000	0.000	0.000
46	A	53	ARG	1	0.807	0.898	45.242	0.045	0.045	0.000	0.000	0.000
47	A	54	TYR	0	-0.064	-0.041	44.938	0.001	0.001	0.000	0.000	0.000
48	A	55	THR	0	-0.028	0.004	40.265	-0.004	-0.004	0.000	0.000	0.000
49	A	56	GLY	0	0.046	0.027	39.734	-0.005	-0.005	0.000	0.000	0.000
50	A	57	ILE	0	-0.089	-0.032	38.126	-0.004	-0.004	0.000	0.000	0.000
51	A	58	ASP	-1	-0.918	-0.935	40.548	-0.059	-0.059	0.000	0.000	0.000
52	A	59	GLN	0	-0.073	-0.051	41.176	0.005	0.005	0.000	0.000	0.000
53	A	60	ARG	1	0.842	0.923	39.412	0.055	0.055	0.000	0.000	0.000
54	A	61	SER	0	-0.051	-0.024	37.355	0.002	0.002	0.000	0.000	0.000
55	A	62	SER	0	0.073	0.012	39.496	0.000	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.014	-0.031	39.902	0.001	0.001	0.000	0.000	0.000
57	A	64	GLY	0	-0.033	-0.014	42.402	0.003	0.003	0.000	0.000	0.000
58	A	65	ASN	0	0.017	0.015	45.835	-0.001	-0.001	0.000	0.000	0.000
59	A	66	PRO	0	0.053	0.001	48.553	0.001	0.001	0.000	0.000	0.000
60	A	67	ASP	-1	-0.830	-0.884	50.700	-0.031	-0.031	0.000	0.000	0.000
61	A	68	HIS	0	0.013	0.026	46.690	0.002	0.002	0.000	0.000	0.000
62	A	69	PRO	0	0.048	0.012	50.903	0.000	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.019	0.004	45.651	0.001	0.001	0.000	0.000	0.000
64	A	71	VAL	0	0.016	-0.002	47.322	0.000	0.000	0.000	0.000	0.000
65	A	72	ASN	0	-0.032	-0.017	50.494	0.000	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.867	0.959	51.660	0.028	0.028	0.000	0.000	0.000
67	A	74	PRO	0	0.030	0.001	55.463	-0.001	-0.001	0.000	0.000	0.000
68	A	75	ASN	0	-0.009	0.004	54.297	0.000	0.000	0.000	0.000	0.000
69	A	76	PRO	0	0.018	0.003	49.627	0.000	0.000	0.000	0.000	0.000
70	A	77	PRO	0	-0.043	-0.002	47.257	0.001	0.001	0.000	0.000	0.000
71	A	78	THR	0	0.008	-0.032	48.163	-0.001	-0.001	0.000	0.000	0.000
72	A	79	VAL	0	0.036	0.009	42.217	-0.001	-0.001	0.000	0.000	0.000
73	A	80	LYS	1	0.828	0.905	43.787	0.022	0.022	0.000	0.000	0.000
74	A	81	GLU	-1	-0.794	-0.872	45.658	-0.026	-0.026	0.000	0.000	0.000
75	A	82	LEU	0	-0.034	-0.008	42.360	-0.001	-0.001	0.000	0.000	0.000
76	A	83	HIS	0	-0.027	-0.024	39.133	0.001	0.001	0.000	0.000	0.000
77	A	84	GLU	-1	-0.824	-0.901	41.806	-0.025	-0.025	0.000	0.000	0.000
78	A	85	VAL	0	0.020	0.005	43.301	0.000	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.007	0.016	34.064	-0.002	-0.002	0.000	0.000	0.000
80	A	87	MET	0	-0.043	-0.028	37.766	-0.003	-0.003	0.000	0.000	0.000
81	A	88	SER	0	-0.098	-0.061	40.390	0.001	0.001	0.000	0.000	0.000
82	A	89	ASP	-1	-0.869	-0.942	41.444	-0.037	-0.037	0.000	0.000	0.000
83	A	90	GLY	0	0.014	0.000	37.595	-0.003	-0.003	0.000	0.000	0.000
84	A	91	VAL	0	0.021	0.006	35.505	-0.004	-0.004	0.000	0.000	0.000
85	A	92	PRO	0	-0.006	0.005	35.586	-0.002	-0.002	0.000	0.000	0.000
86	A	93	LEU	0	-0.013	-0.001	35.056	-0.002	-0.002	0.000	0.000	0.000
87	A	94	ALA	0	0.051	0.016	31.465	-0.005	-0.005	0.000	0.000	0.000
88	A	95	VAL	0	-0.003	0.010	31.132	-0.003	-0.003	0.000	0.000	0.000
89	A	96	GLU	-1	-0.792	-0.886	32.546	-0.055	-0.055	0.000	0.000	0.000
90	A	97	ALA	0	-0.032	-0.015	29.434	-0.003	-0.003	0.000	0.000	0.000
91	A	98	SER	0	0.027	-0.019	27.690	-0.007	-0.007	0.000	0.000	0.000
92	A	99	ARG	1	0.851	0.917	28.161	0.047	0.047	0.000	0.000	0.000
93	A	100	LYS	1	0.795	0.892	30.036	0.072	0.072	0.000	0.000	0.000
94	A	101	ALA	0	0.014	0.019	24.517	-0.003	-0.003	0.000	0.000	0.000
95	A	102	MET	0	0.007	-0.003	25.145	-0.003	-0.003	0.000	0.000	0.000
96	A	103	ALA	0	-0.011	0.006	26.430	0.004	0.004	0.000	0.000	0.000
97	A	104	GLU	-1	-0.813	-0.870	24.440	-0.129	-0.129	0.000	0.000	0.000
98	A	105	ALA	0	-0.026	-0.013	22.317	-0.001	-0.001	0.000	0.000	0.000
99	A	106	ARG	1	0.874	0.942	23.635	0.050	0.050	0.000	0.000	0.000
100	A	107	LEU	0	-0.028	-0.009	21.351	0.009	0.009	0.000	0.000	0.000
101	A	108	VAL	0	0.000	-0.003	25.908	-0.002	-0.002	0.000	0.000	0.000
102	A	109	PRO	0	0.100	0.035	27.156	0.003	0.003	0.000	0.000	0.000
103	A	110	ALA	0	-0.036	-0.022	27.523	0.000	0.000	0.000	0.000	0.000
104	A	111	GLN	0	-0.016	-0.002	23.585	0.001	0.001	0.000	0.000	0.000
105	A	112	ILE	0	-0.040	-0.009	22.855	0.002	0.002	0.000	0.000	0.000
106	A	113	THR	0	-0.028	-0.022	19.632	0.005	0.005	0.000	0.000	0.000
107	A	114	HIS	0	0.009	0.008	18.665	-0.008	-0.008	0.000	0.000	0.000
108	A	115	MET	0	-0.025	-0.010	21.868	-0.007	-0.007	0.000	0.000	0.000
109	A	116	VAL	0	0.007	0.014	19.537	0.005	0.005	0.000	0.000	0.000
110	A	117	SER	0	-0.002	-0.007	22.867	-0.009	-0.009	0.000	0.000	0.000
111	A	118	THR	0	0.021	0.019	25.373	0.001	0.001	0.000	0.000	0.000
112	A	119	THR	0	-0.024	-0.009	27.296	0.002	0.002	0.000	0.000	0.000
113	A	120	CYS	0	-0.115	-0.045	30.756	0.000	0.000	0.000	0.000	0.000
114	A	121	THR	0	-0.008	-0.030	32.990	0.004	0.004	0.000	0.000	0.000
115	A	122	ASP	-1	-0.792	-0.887	35.326	-0.038	-0.038	0.000	0.000	0.000
116	A	123	SER	0	-0.059	-0.029	35.315	-0.002	-0.002	0.000	0.000	0.000
117	A	124	ALA	0	0.023	0.013	36.388	0.002	0.002	0.000	0.000	0.000
118	A	125	ASN	0	-0.050	-0.005	36.140	0.000	0.000	0.000	0.000	0.000
119	A	126	PRO	0	0.027	-0.003	35.692	0.002	0.002	0.000	0.000	0.000
120	A	127	GLY	0	0.072	0.035	33.438	-0.002	-0.002	0.000	0.000	0.000
121	A	128	TYR	0	0.050	-0.024	29.590	0.003	0.003	0.000	0.000	0.000
122	A	129	ASP	-1	-0.779	-0.893	28.841	-0.035	-0.035	0.000	0.000	0.000
123	A	130	HIS	0	-0.025	-0.007	31.095	0.005	0.005	0.000	0.000	0.000
124	A	131	TYR	0	-0.016	-0.010	33.211	0.004	0.004	0.000	0.000	0.000
125	A	132	VAL	0	0.004	0.008	30.512	0.001	0.001	0.000	0.000	0.000
126	A	133	ALA	0	0.043	0.013	30.052	0.001	0.001	0.000	0.000	0.000
127	A	134	LYS	1	0.860	0.920	31.517	0.021	0.021	0.000	0.000	0.000
128	A	135	GLU	-1	-0.856	-0.910	35.081	-0.022	-0.022	0.000	0.000	0.000
129	A	136	LEU	0	-0.087	-0.040	29.421	0.000	0.000	0.000	0.000	0.000
130	A	137	GLY	0	-0.017	0.002	32.700	0.001	0.001	0.000	0.000	0.000
131	A	138	LEU	0	-0.076	-0.040	27.273	0.003	0.003	0.000	0.000	0.000
132	A	139	SER	0	0.001	-0.003	28.221	0.003	0.003	0.000	0.000	0.000
133	A	140	ASP	-1	-0.868	-0.935	30.296	0.009	0.009	0.000	0.000	0.000
134	A	141	ARG	1	0.835	0.910	28.007	-0.034	-0.034	0.000	0.000	0.000
135	A	142	LEU	0	-0.003	0.016	24.799	0.005	0.005	0.000	0.000	0.000
136	A	143	GLU	-1	-0.911	-0.942	21.740	0.042	0.042	0.000	0.000	0.000
137	A	144	LYS	1	0.804	0.886	23.734	0.018	0.018	0.000	0.000	0.000
138	A	145	VAL	0	-0.001	0.000	21.778	0.004	0.004	0.000	0.000	0.000
139	A	146	LEU	0	-0.021	0.003	24.810	-0.009	-0.009	0.000	0.000	0.000
140	A	147	LEU	0	-0.024	-0.018	21.762	0.003	0.003	0.000	0.000	0.000
141	A	148	HIS	0	0.027	-0.009	26.354	0.000	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.010	0.004	27.887	-0.005	-0.005	0.000	0.000	0.000
143	A	150	ILE	0	0.005	0.007	24.031	-0.003	-0.003	0.000	0.000	0.000
144	A	151	GLY	0	0.020	0.006	27.546	-0.008	-0.008	0.000	0.000	0.000
145	A	152	CYS	0	-0.001	-0.011	28.206	-0.002	-0.002	0.000	0.000	0.000
146	A	153	SER	0	0.027	0.034	23.456	-0.003	-0.003	0.000	0.000	0.000
147	A	154	GLY	0	0.046	0.009	23.078	-0.012	-0.012	0.000	0.000	0.000
148	A	155	GLY	0	0.029	0.011	22.920	-0.003	-0.003	0.000	0.000	0.000
149	A	156	LEU	0	0.022	-0.011	18.386	-0.006	-0.006	0.000	0.000	0.000
150	A	157	ALA	0	0.027	0.040	18.221	-0.027	-0.027	0.000	0.000	0.000
151	A	158	ALA	0	0.013	0.007	18.815	-0.002	-0.002	0.000	0.000	0.000
152	A	159	LEU	0	-0.003	-0.003	15.011	0.004	0.004	0.000	0.000	0.000
153	A	160	ARG	1	0.872	0.938	13.893	0.219	0.219	0.000	0.000	0.000
154	A	161	THR	0	-0.045	-0.033	14.228	0.001	0.001	0.000	0.000	0.000
155	A	162	ALA	0	0.040	0.007	15.945	0.027	0.027	0.000	0.000	0.000
156	A	163	ALA	0	0.025	0.021	11.044	0.031	0.031	0.000	0.000	0.000
157	A	164	ASN	0	0.004	-0.008	11.425	-0.003	-0.003	0.000	0.000	0.000
158	A	165	LEU	0	-0.019	-0.003	12.650	0.070	0.070	0.000	0.000	0.000
159	A	166	CYS	0	-0.061	-0.030	12.230	0.053	0.053	0.000	0.000	0.000
160	A	167	LEU	0	0.029	0.009	7.059	0.103	0.103	0.000	0.000	0.000
161	A	168	GLY	0	0.021	0.027	10.629	0.129	0.129	0.000	0.000	0.000
162	A	169	HIS	0	-0.056	-0.052	13.660	0.037	0.037	0.000	0.000	0.000
163	A	170	THR	0	0.027	0.017	8.879	-0.036	-0.036	0.000	0.000	0.000
164	A	171	ALA	0	-0.024	0.006	11.455	0.096	0.096	0.000	0.000	0.000
165	A	172	ARG	1	0.895	0.950	12.265	-0.186	-0.186	0.000	0.000	0.000
166	A	173	GLY	0	0.032	0.013	14.256	-0.048	-0.048	0.000	0.000	0.000
167	A	174	LYS	1	0.845	0.930	15.635	-0.238	-0.238	0.000	0.000	0.000
168	A	175	PRO	0	0.033	0.022	15.591	0.018	0.018	0.000	0.000	0.000
169	A	176	ALA	0	0.012	0.016	15.159	-0.002	-0.002	0.000	0.000	0.000
170	A	177	ARG	1	0.782	0.885	16.499	-0.039	-0.039	0.000	0.000	0.000
171	A	178	ILE	0	0.019	0.007	16.487	0.009	0.009	0.000	0.000	0.000
172	A	179	LEU	0	0.011	0.013	19.697	-0.021	-0.021	0.000	0.000	0.000
173	A	180	VAL	0	-0.022	-0.013	18.664	0.005	0.005	0.000	0.000	0.000
174	A	181	LEU	0	-0.034	-0.021	22.084	-0.004	-0.004	0.000	0.000	0.000
175	A	182	ALA	0	0.031	0.015	25.603	0.000	0.000	0.000	0.000	0.000
176	A	183	LEU	0	-0.015	0.003	27.622	0.001	0.001	0.000	0.000	0.000
177	A	184	GLU	-1	-0.688	-0.806	31.292	-0.082	-0.082	0.000	0.000	0.000
178	A	185	VAL	0	-0.025	-0.019	33.710	0.000	0.000	0.000	0.000	0.000
179	A	186	SER	0	0.025	-0.005	36.938	0.002	0.002	0.000	0.000	0.000
180	A	187	THR	0	0.001	0.004	38.868	0.003	0.003	0.000	0.000	0.000
181	A	188	THR	0	0.007	0.004	41.968	0.002	0.002	0.000	0.000	0.000
182	A	189	MET	0	0.005	0.015	38.988	0.003	0.003	0.000	0.000	0.000
183	A	190	VAL	0	0.023	0.000	43.921	0.001	0.001	0.000	0.000	0.000
184	A	191	ARG	1	0.832	0.921	46.115	0.032	0.032	0.000	0.000	0.000
185	A	192	SER	0	0.033	0.015	45.388	0.001	0.001	0.000	0.000	0.000
186	A	193	GLU	-1	-0.766	-0.889	42.968	-0.051	-0.051	0.000	0.000	0.000
187	A	194	LEU	0	-0.021	-0.009	46.394	0.001	0.001	0.000	0.000	0.000
188	A	195	GLU	-1	-0.903	-0.959	49.710	-0.030	-0.030	0.000	0.000	0.000
189	A	196	SER	0	-0.029	-0.013	47.569	0.001	0.001	0.000	0.000	0.000
190	A	197	ILE	0	-0.029	-0.012	47.022	0.001	0.001	0.000	0.000	0.000
191	A	198	ASP	-1	-0.890	-0.926	50.330	-0.031	-0.031	0.000	0.000	0.000
192	A	199	ALA	0	0.015	0.002	52.916	0.001	0.001	0.000	0.000	0.000
193	A	200	LEU	0	-0.050	-0.033	49.693	0.001	0.001	0.000	0.000	0.000
194	A	201	GLN	0	-0.080	-0.046	52.580	0.000	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.848	-0.920	46.824	-0.047	-0.047	0.000	0.000	0.000
196	A	203	THR	0	-0.084	-0.057	46.086	0.000	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.863	0.923	42.649	0.049	0.049	0.000	0.000	0.000
198	A	205	ILE	0	0.087	0.028	39.358	0.001	0.001	0.000	0.000	0.000
199	A	206	GLY	0	0.037	0.028	39.650	-0.002	-0.002	0.000	0.000	0.000
200	A	207	ILE	0	-0.021	0.000	40.497	-0.002	-0.002	0.000	0.000	0.000
201	A	208	ALA	0	0.034	0.021	42.775	0.001	0.001	0.000	0.000	0.000
202	A	209	LEU	0	-0.078	-0.044	36.887	-0.003	-0.003	0.000	0.000	0.000
203	A	210	PHE	0	-0.053	-0.034	34.002	-0.004	-0.004	0.000	0.000	0.000
204	A	211	SER	0	0.015	0.003	36.183	0.003	0.003	0.000	0.000	0.000
205	A	212	ASP	-1	-0.746	-0.846	36.049	-0.061	-0.061	0.000	0.000	0.000
206	A	213	CYS	0	-0.092	-0.056	31.811	-0.001	-0.001	0.000	0.000	0.000
207	A	214	ALA	0	0.048	0.033	31.071	0.000	0.000	0.000	0.000	0.000
208	A	215	SER	0	-0.042	-0.050	27.016	-0.002	-0.002	0.000	0.000	0.000
209	A	216	ALA	0	0.004	0.003	25.115	0.002	0.002	0.000	0.000	0.000
210	A	217	VAL	0	0.004	0.000	19.064	-0.010	-0.010	0.000	0.000	0.000
211	A	218	ILE	0	-0.029	0.000	19.596	0.014	0.014	0.000	0.000	0.000
212	A	219	LEU	0	-0.006	0.009	13.255	-0.023	-0.023	0.000	0.000	0.000
213	A	220	SER	0	-0.008	-0.007	15.243	0.056	0.056	0.000	0.000	0.000
214	A	221	ASN	0	0.068	-0.002	11.706	-0.095	-0.095	0.000	0.000	0.000
215	A	222	GLY	0	0.018	0.028	11.580	0.072	0.072	0.000	0.000	0.000
216	A	223	ILE	0	0.007	-0.003	11.710	0.018	0.018	0.000	0.000	0.000
217	A	224	GLY	0	-0.010	-0.010	14.967	-0.041	-0.041	0.000	0.000	0.000
218	A	225	GLU	-1	-0.919	-0.930	16.516	-0.037	-0.037	0.000	0.000	0.000
219	A	226	ALA	0	0.011	0.001	17.580	0.024	0.024	0.000	0.000	0.000
220	A	227	PRO	0	0.005	-0.022	16.113	-0.022	-0.022	0.000	0.000	0.000
221	A	228	GLY	0	-0.027	0.000	17.218	-0.026	-0.026	0.000	0.000	0.000
222	A	229	LYS	1	0.961	0.987	11.923	0.147	0.147	0.000	0.000	0.000
223	A	230	PRO	0	0.018	0.027	17.722	-0.035	-0.035	0.000	0.000	0.000
224	A	231	ALA	0	0.006	-0.006	16.604	0.009	0.009	0.000	0.000	0.000
225	A	232	ILE	0	-0.024	0.000	18.717	0.000	0.000	0.000	0.000	0.000
226	A	233	TYR	0	-0.010	-0.038	16.185	-0.015	-0.015	0.000	0.000	0.000
227	A	234	ASP	-1	-0.781	-0.837	11.027	-0.458	-0.458	0.000	0.000	0.000
228	A	235	LEU	0	-0.042	-0.025	10.559	0.018	0.018	0.000	0.000	0.000
229	A	236	LEU	0	-0.022	-0.018	7.604	-0.067	-0.067	0.000	0.000	0.000
230	A	237	GLY	0	0.058	0.027	7.132	-0.424	-0.424	0.000	0.000	0.000
231	A	238	TRP	0	-0.040	-0.046	8.271	0.110	0.110	0.000	0.000	0.000
232	A	239	GLU	-1	-0.861	-0.911	12.274	-0.524	-0.524	0.000	0.000	0.000
233	A	240	ASN	0	-0.075	-0.050	14.983	0.052	0.052	0.000	0.000	0.000
234	A	241	ARG	1	0.842	0.913	18.113	0.209	0.209	0.000	0.000	0.000
235	A	242	VAL	0	0.041	0.023	21.263	0.002	0.002	0.000	0.000	0.000
236	A	243	ILE	0	-0.047	-0.028	24.934	0.000	0.000	0.000	0.000	0.000
237	A	244	PRO	0	-0.022	0.001	27.572	0.005	0.005	0.000	0.000	0.000
238	A	245	ASP	-1	-0.889	-0.943	30.063	-0.066	-0.066	0.000	0.000	0.000
239	A	246	SER	0	-0.046	-0.044	30.834	-0.001	-0.001	0.000	0.000	0.000
240	A	247	GLU	-1	-0.862	-0.945	32.047	-0.071	-0.071	0.000	0.000	0.000
241	A	248	HIS	0	-0.045	-0.004	33.871	0.002	0.002	0.000	0.000	0.000
242	A	249	ASP	-1	-0.781	-0.842	34.339	-0.071	-0.071	0.000	0.000	0.000
243	A	250	LEU	0	0.022	0.011	30.762	-0.001	-0.001	0.000	0.000	0.000
244	A	251	GLY	0	0.009	0.002	34.064	0.000	0.000	0.000	0.000	0.000
245	A	252	PHE	0	-0.038	-0.026	32.523	-0.001	-0.001	0.000	0.000	0.000
246	A	253	ASP	-1	-0.880	-0.919	36.883	-0.050	-0.050	0.000	0.000	0.000
247	A	254	VAL	0	-0.027	-0.012	39.478	0.000	0.000	0.000	0.000	0.000
248	A	255	ASP	-1	-0.771	-0.891	40.916	-0.035	-0.035	0.000	0.000	0.000
249	A	256	PRO	0	0.012	0.004	44.526	0.000	0.000	0.000	0.000	0.000
250	A	257	MET	0	-0.066	-0.016	46.804	0.000	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.011	-0.007	42.642	-0.002	-0.002	0.000	0.000	0.000
252	A	259	TRP	0	-0.020	-0.022	37.835	0.001	0.001	0.000	0.000	0.000
253	A	260	LYS	1	0.829	0.922	40.725	0.038	0.038	0.000	0.000	0.000
254	A	261	VAL	0	-0.011	-0.006	38.088	-0.002	-0.002	0.000	0.000	0.000
255	A	262	VAL	0	0.007	0.023	37.659	0.004	0.004	0.000	0.000	0.000
256	A	263	LEU	0	-0.008	-0.024	35.944	-0.005	-0.005	0.000	0.000	0.000
257	A	264	SER	0	-0.058	-0.056	37.764	0.001	0.001	0.000	0.000	0.000
258	A	265	PRO	0	0.034	0.000	38.018	-0.004	-0.004	0.000	0.000	0.000
259	A	266	ARG	1	0.845	0.892	35.420	0.070	0.070	0.000	0.000	0.000
260	A	267	VAL	0	0.024	0.030	32.516	-0.005	-0.005	0.000	0.000	0.000
261	A	268	PRO	0	-0.006	-0.012	32.695	-0.007	-0.007	0.000	0.000	0.000
262	A	269	VAL	0	-0.010	-0.005	32.569	-0.007	-0.007	0.000	0.000	0.000
263	A	270	LEU	0	0.010	0.007	30.854	-0.005	-0.005	0.000	0.000	0.000
264	A	271	ALA	0	0.036	0.025	28.330	-0.008	-0.008	0.000	0.000	0.000
265	A	272	LYS	1	0.841	0.923	27.718	0.103	0.103	0.000	0.000	0.000
266	A	273	ALA	0	-0.026	-0.011	28.161	-0.008	-0.008	0.000	0.000	0.000
267	A	274	SER	0	-0.031	-0.011	24.807	-0.007	-0.007	0.000	0.000	0.000
268	A	275	LEU	0	-0.020	0.016	23.523	-0.018	-0.018	0.000	0.000	0.000
269	A	276	GLN	0	0.091	0.026	21.852	-0.025	-0.025	0.000	0.000	0.000
270	A	277	PRO	0	-0.021	-0.014	21.393	-0.017	-0.017	0.000	0.000	0.000
271	A	278	THR	0	-0.008	-0.011	18.549	-0.007	-0.007	0.000	0.000	0.000
272	A	279	TYR	0	0.052	0.004	17.560	-0.038	-0.038	0.000	0.000	0.000
273	A	280	ALA	0	-0.060	-0.021	16.586	-0.040	-0.040	0.000	0.000	0.000
274	A	281	ASP	-1	-0.824	-0.911	15.680	-0.274	-0.274	0.000	0.000	0.000
275	A	282	LEU	0	0.005	-0.004	12.048	-0.049	-0.049	0.000	0.000	0.000
276	A	283	LEU	0	-0.048	-0.022	11.748	-0.094	-0.094	0.000	0.000	0.000
277	A	284	SER	0	-0.046	-0.019	11.764	-0.052	-0.052	0.000	0.000	0.000
278	A	285	SER	0	-0.013	0.005	8.606	-0.030	-0.030	0.000	0.000	0.000
279	A	286	LEU	0	-0.014	-0.019	6.685	-0.252	-0.252	0.000	0.000	0.000
280	A	287	GLN	0	-0.034	-0.003	8.420	-0.015	-0.015	0.000	0.000	0.000
281	A	288	ASP	-1	-0.927	-0.969	7.557	-0.315	-0.315	0.000	0.000	0.000
282	A	289	GLN	0	-0.059	-0.028	3.905	0.694	0.771	0.000	-0.028	-0.048
283	A	290	LEU	0	-0.036	-0.005	7.552	0.038	0.038	0.000	0.000	0.000
284	A	291	PRO	0	-0.007	-0.004	11.180	0.085	0.085	0.000	0.000	0.000
285	A	292	SER	0	0.022	-0.002	14.401	-0.003	-0.003	0.000	0.000	0.000
286	A	293	SER	0	-0.056	-0.032	17.387	0.004	0.004	0.000	0.000	0.000
287	A	294	TYR	0	-0.053	-0.030	15.401	0.024	0.024	0.000	0.000	0.000
288	A	295	GLN	0	0.043	0.017	14.117	-0.048	-0.048	0.000	0.000	0.000
289	A	296	LYS	1	0.875	0.917	17.601	0.195	0.195	0.000	0.000	0.000
290	A	297	PRO	0	0.096	0.069	20.666	-0.009	-0.009	0.000	0.000	0.000
291	A	298	ALA	0	0.033	0.016	21.578	-0.007	-0.007	0.000	0.000	0.000
292	A	299	ASP	-1	-0.745	-0.856	19.689	-0.215	-0.215	0.000	0.000	0.000
293	A	300	PHE	0	-0.015	0.003	14.731	-0.008	-0.008	0.000	0.000	0.000
294	A	301	ASP	-1	-0.812	-0.882	20.154	-0.178	-0.178	0.000	0.000	0.000
295	A	302	TRP	0	-0.010	-0.029	20.636	-0.030	-0.030	0.000	0.000	0.000
296	A	303	ALA	0	-0.027	-0.007	21.280	0.022	0.022	0.000	0.000	0.000
297	A	304	MET	0	-0.006	0.008	22.797	-0.011	-0.011	0.000	0.000	0.000
298	A	305	HIS	0	0.039	0.011	25.292	0.003	0.003	0.000	0.000	0.000
299	A	306	PRO	0	-0.043	-0.022	27.003	0.004	0.004	0.000	0.000	0.000
300	A	307	GLY	0	0.002	-0.001	30.735	0.001	0.001	0.000	0.000	0.000
301	A	308	GLY	0	0.022	0.019	33.217	-0.001	-0.001	0.000	0.000	0.000
302	A	309	ALA	0	0.058	0.024	34.036	-0.006	-0.006	0.000	0.000	0.000
303	A	310	THR	0	-0.013	-0.016	34.834	-0.005	-0.005	0.000	0.000	0.000
304	A	311	ILE	0	0.020	0.032	29.208	-0.003	-0.003	0.000	0.000	0.000
305	A	312	LEU	0	0.029	0.014	29.675	-0.008	-0.008	0.000	0.000	0.000
306	A	313	SER	0	0.058	0.032	31.268	-0.002	-0.002	0.000	0.000	0.000
307	A	314	GLY	0	-0.038	-0.033	32.016	0.000	0.000	0.000	0.000	0.000
308	A	315	ALA	0	0.053	-0.004	26.962	-0.003	-0.003	0.000	0.000	0.000
309	A	316	GLU	-1	-0.803	-0.880	28.118	-0.123	-0.123	0.000	0.000	0.000
310	A	317	SER	0	0.017	0.020	30.097	-0.001	-0.001	0.000	0.000	0.000
311	A	318	ALA	0	-0.106	-0.049	28.095	0.002	0.002	0.000	0.000	0.000
312	A	319	MET	0	-0.009	0.009	22.103	0.000	0.000	0.000	0.000	0.000
313	A	320	GLY	0	-0.022	0.001	26.046	-0.006	-0.006	0.000	0.000	0.000
314	A	321	LEU	0	-0.121	-0.054	24.215	-0.003	-0.003	0.000	0.000	0.000
315	A	322	THR	0	0.024	-0.020	28.406	0.011	0.011	0.000	0.000	0.000
316	A	323	PRO	0	0.059	0.019	29.712	-0.010	-0.010	0.000	0.000	0.000
317	A	324	GLU	-1	-0.837	-0.923	30.570	-0.119	-0.119	0.000	0.000	0.000
318	A	325	HIS	0	-0.074	-0.010	24.665	0.000	0.000	0.000	0.000	0.000
319	A	326	MET	0	-0.059	-0.011	25.525	-0.019	-0.019	0.000	0.000	0.000
320	A	327	ARG	1	0.802	0.876	25.498	0.176	0.176	0.000	0.000	0.000
321	A	328	ALA	0	0.023	0.016	26.863	0.008	0.008	0.000	0.000	0.000
322	A	329	SER	0	-0.022	-0.032	27.245	0.003	0.003	0.000	0.000	0.000
323	A	330	TYR	0	-0.049	-0.052	29.399	0.011	0.011	0.000	0.000	0.000
324	A	331	ASP	-1	-0.757	-0.831	32.132	-0.095	-0.095	0.000	0.000	0.000
325	A	332	ARG	1	0.825	0.880	29.880	0.120	0.120	0.000	0.000	0.000
326	A	333	TYR	0	-0.055	-0.043	33.019	0.005	0.005	0.000	0.000	0.000
327	A	334	ILE	0	0.033	0.012	34.611	0.006	0.006	0.000	0.000	0.000
328	A	335	ASN	0	-0.013	-0.015	36.583	0.009	0.009	0.000	0.000	0.000
329	A	336	HIS	1	0.848	0.933	34.941	0.086	0.086	0.000	0.000	0.000
330	A	337	GLY	0	0.093	0.076	36.796	0.004	0.004	0.000	0.000	0.000
331	A	338	ASN	0	-0.040	-0.008	32.375	-0.011	-0.011	0.000	0.000	0.000
332	A	339	SER	0	0.006	-0.014	31.824	0.004	0.004	0.000	0.000	0.000
333	A	340	SER	0	0.010	-0.019	31.147	-0.002	-0.002	0.000	0.000	0.000
334	A	341	SER	0	-0.026	-0.004	26.589	-0.009	-0.009	0.000	0.000	0.000
335	A	342	ALA	0	0.026	0.017	26.475	-0.010	-0.010	0.000	0.000	0.000
336	A	343	THR	0	-0.027	0.004	28.307	0.000	0.000	0.000	0.000	0.000
337	A	344	ILE	0	0.056	0.037	23.125	-0.004	-0.004	0.000	0.000	0.000
338	A	345	PHE	0	0.034	0.014	20.259	-0.014	-0.014	0.000	0.000	0.000
339	A	346	SER	0	0.029	0.008	24.381	0.000	0.000	0.000	0.000	0.000
340	A	347	VAL	0	-0.039	-0.017	25.114	0.002	0.002	0.000	0.000	0.000
341	A	348	LEU	0	0.033	0.008	19.873	-0.001	-0.001	0.000	0.000	0.000
342	A	349	ASN	0	0.002	0.011	23.728	-0.006	-0.006	0.000	0.000	0.000
343	A	350	ARG	1	0.806	0.892	25.984	0.110	0.110	0.000	0.000	0.000
344	A	351	LEU	0	-0.012	-0.004	22.191	0.003	0.003	0.000	0.000	0.000
345	A	352	ARG	1	0.743	0.843	23.374	0.145	0.145	0.000	0.000	0.000
346	A	353	GLU	-1	-0.848	-0.911	25.390	-0.103	-0.103	0.000	0.000	0.000
347	A	354	LYS	1	0.880	0.936	28.858	0.102	0.102	0.000	0.000	0.000
348	A	355	ASP	-1	-0.778	-0.899	29.074	-0.119	-0.119	0.000	0.000	0.000
349	A	356	MET	0	-0.054	-0.023	26.865	-0.009	-0.009	0.000	0.000	0.000
350	A	357	ASP	-1	-0.917	-1.009	28.773	-0.108	-0.108	0.000	0.000	0.000
351	A	358	ALA	0	-0.019	-0.002	31.393	0.006	0.006	0.000	0.000	0.000
352	A	359	LEU	0	-0.085	-0.010	26.942	-0.006	-0.006	0.000	0.000	0.000
353	A	360	ALA	0	0.040	0.026	26.862	0.005	0.005	0.000	0.000	0.000
354	A	361	PRO	0	-0.049	-0.014	27.035	0.007	0.007	0.000	0.000	0.000
355	A	362	GLY	0	0.060	0.037	29.972	0.006	0.006	0.000	0.000	0.000
356	A	363	GLY	0	0.046	0.035	30.152	-0.005	-0.005	0.000	0.000	0.000
357	A	364	LYS	1	0.848	0.894	25.641	0.152	0.152	0.000	0.000	0.000
358	A	365	VAL	0	0.081	0.034	23.527	-0.004	-0.004	0.000	0.000	0.000
359	A	366	LYS	1	0.770	0.904	20.424	0.217	0.217	0.000	0.000	0.000
360	A	367	GLU	-1	-0.834	-0.921	16.534	-0.356	-0.356	0.000	0.000	0.000
361	A	368	TYR	0	0.008	0.019	11.565	-0.055	-0.055	0.000	0.000	0.000
362	A	369	VAL	0	-0.034	-0.019	16.352	0.051	0.051	0.000	0.000	0.000
363	A	370	VAL	0	0.062	0.039	16.524	-0.051	-0.051	0.000	0.000	0.000
364	A	371	GLY	0	-0.018	-0.003	17.597	0.046	0.046	0.000	0.000	0.000
365	A	372	CYS	0	0.004	-0.024	19.008	-0.018	-0.018	0.000	0.000	0.000
366	A	373	ALA	0	0.000	-0.003	21.603	0.020	0.020	0.000	0.000	0.000
367	A	374	PHE	0	0.046	0.022	23.625	-0.006	-0.006	0.000	0.000	0.000
368	A	375	GLY	0	-0.010	-0.009	26.404	0.004	0.004	0.000	0.000	0.000
369	A	376	PRO	0	0.009	-0.005	28.158	-0.002	-0.002	0.000	0.000	0.000
370	A	377	GLY	0	0.014	0.029	28.517	-0.005	-0.005	0.000	0.000	0.000
371	A	378	ILE	0	-0.017	-0.014	27.701	-0.001	-0.001	0.000	0.000	0.000
372	A	379	ASN	0	0.018	0.028	23.874	-0.001	-0.001	0.000	0.000	0.000
373	A	380	VAL	0	-0.022	-0.024	21.529	0.002	0.002	0.000	0.000	0.000
374	A	381	GLU	-1	-0.823	-0.902	18.604	-0.242	-0.242	0.000	0.000	0.000
375	A	382	MET	0	-0.013	-0.006	17.212	0.012	0.012	0.000	0.000	0.000
376	A	383	CYS	0	-0.042	-0.005	14.149	-0.021	-0.021	0.000	0.000	0.000
377	A	384	MET	0	0.065	0.049	11.428	0.080	0.080	0.000	0.000	0.000
378	A	385	LEU	0	-0.009	-0.013	12.360	-0.087	-0.087	0.000	0.000	0.000
379	A	386	LYS	1	0.867	0.927	12.278	0.529	0.529	0.000	0.000	0.000
380	A	387	ARG	1	0.889	0.941	14.154	0.253	0.253	0.000	0.000	0.000
381	A	388	ARG	1	0.755	0.832	13.927	0.332	0.332	0.000	0.000	0.000
382	A	389	MET	0	-0.015	-0.003	18.142	0.032	0.032	0.000	0.000	0.000
383	A	390	ASN	0	-0.024	-0.002	21.122	0.019	0.019	0.000	0.000	0.000

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