FMO DATABASE

FMODB ID: N21LQ

Calculation Name: 3EEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LT20

Base Structure: X-ray

Registration Date: 2023-09-26

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	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5932457.593267
FMO2-HF: Nuclear repulsion	5791687.791261
FMO2-HF: Total energy	-140769.802006
FMO2-MP2: Total energy	-141178.987611

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:1:LEU)

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

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.
-25.324	-12.038	16.102	-10.057	-19.331	-0.045

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.028

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	3	ILE	0	-0.005	0.007	3.574	-2.098	1.346	-0.030	-1.779	-1.635	0.003
4	A	4	THR	0	-0.051	-0.033	5.788	0.211	0.211	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.793	0.847	8.362	0.745	0.745	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.003	0.030	10.661	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.002	0.000	12.920	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.005	-0.005	15.728	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.002	-0.032	16.328	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.078	-0.069	21.156	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.024	0.019	23.503	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.851	-0.907	26.327	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.019	-0.007	25.254	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.013	-0.003	29.826	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.009	0.005	32.994	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.931	-0.964	35.138	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.071	-0.038	37.205	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.039	-0.010	39.135	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.025	-0.014	37.086	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.014	-0.008	42.132	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.022	-0.006	43.052	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.025	-0.031	44.739	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.037	0.021	46.289	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.021	-0.009	45.120	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ARG	0	0.011	0.005	36.129	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.036	-0.011	41.540	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.875	0.912	41.747	0.058	0.058	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.033	0.029	33.365	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.880	-0.931	37.238	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	0.007	32.290	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.028	0.000	28.753	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.759	-0.844	27.884	-0.153	-0.153	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.008	0.017	24.226	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.008	-0.006	20.254	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.003	0.005	18.260	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.025	-0.017	13.765	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.872	0.933	11.991	0.331	0.331	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.016	-0.013	8.358	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.777	-0.865	7.253	-0.480	-0.480	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.018	-0.017	2.387	-1.971	-0.672	1.400	-0.798	-1.901	-0.005
41	A	41	ASP	-1	-0.848	-0.929	2.588	-8.653	-4.996	1.256	-2.212	-2.701	-0.028
42	A	42	ALA	0	-0.057	-0.028	2.346	1.177	-0.129	4.444	-1.091	-2.047	0.000
43	A	43	GLY	0	-0.007	-0.002	3.898	0.083	0.130	0.006	0.036	-0.090	0.000
44	A	44	ILE	0	-0.035	-0.001	3.358	-0.547	0.200	0.066	-0.154	-0.660	0.000
45	A	45	THR	0	0.003	0.008	4.907	-0.599	-0.548	-0.001	-0.002	-0.047	0.000
46	A	46	GLY	0	-0.012	0.006	7.709	0.152	0.152	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.011	-0.022	9.098	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.000	-0.011	12.643	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.768	-0.865	14.861	-0.135	-0.135	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.012	-0.007	18.671	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.045	-0.043	21.338	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.014	24.845	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.088	0.036	27.699	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.027	-0.017	30.764	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.025	-0.033	31.127	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.019	-0.017	33.168	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.014	0.018	33.325	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.063	0.025	29.716	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.027	-0.010	30.939	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.004	-0.002	27.035	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.012	-0.004	27.972	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.102	0.057	26.341	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.041	-0.038	25.961	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.044	0.032	26.851	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.036	-0.008	20.979	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.799	0.856	21.952	0.154	0.154	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.012	0.004	22.479	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.030	0.005	22.212	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.006	-0.010	16.661	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.955	-0.947	18.647	-0.317	-0.317	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.016	-0.019	20.193	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.036	-0.021	16.552	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.016	-0.006	15.179	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.015	-0.011	14.283	-0.106	-0.106	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.047	-0.022	14.625	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.008	0.002	10.573	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.001	-0.007	9.620	-0.247	-0.247	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.005	0.007	8.710	0.093	0.093	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.050	-0.011	7.344	-0.620	-0.620	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.733	-0.853	2.973	-6.079	-3.002	0.411	-1.565	-1.922	-0.016
81	A	81	PRO	0	0.010	0.006	2.499	-0.288	0.698	1.462	-0.427	-2.021	0.000
82	A	82	ARG	1	0.839	0.890	2.096	-4.271	-3.856	6.774	-1.860	-5.329	0.001
83	A	83	ARG	1	0.806	0.896	4.668	1.034	1.150	-0.001	-0.013	-0.102	0.000
84	A	84	LEU	0	0.097	0.044	7.764	-0.113	-0.113	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.013	0.006	10.296	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.857	-0.911	10.054	-0.685	-0.685	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.037	0.007	8.516	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.771	-0.853	11.486	-0.193	-0.193	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.903	0.935	14.726	0.338	0.338	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.006	0.012	13.692	0.042	0.042	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.003	0.003	14.123	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.826	-0.890	16.999	-0.241	-0.241	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.060	-0.038	18.771	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.035	0.004	18.303	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.002	0.000	20.318	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.041	0.035	22.451	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.005	0.011	24.550	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.003	-0.019	23.354	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.049	0.023	21.709	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.070	0.038	21.309	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.016	-0.007	21.369	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.759	0.862	17.728	0.274	0.274	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.011	0.015	16.376	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.038	0.032	16.012	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.064	0.015	11.993	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.768	-0.869	11.587	-0.345	-0.345	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.001	0.045	11.793	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.010	0.010	10.209	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.048	-0.036	7.338	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.012	-0.016	6.987	0.096	0.096	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.741	-0.875	8.338	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.027	-0.004	2.793	-0.503	-0.012	0.297	-0.123	-0.665	0.000
113	A	113	ALA	0	0.001	-0.010	4.886	0.422	0.422	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.021	0.016	5.743	0.174	0.174	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.044	-0.054	6.890	0.131	0.131	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.064	-0.022	3.595	-0.082	0.180	0.018	-0.069	-0.211	0.000
117	A	117	ALA	0	-0.055	-0.019	5.455	0.205	0.205	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.033	-0.018	8.348	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.025	-0.022	10.751	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.030	0.046	12.043	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.007	-0.011	11.592	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.012	0.003	13.920	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.796	-0.878	16.092	0.163	0.163	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.049	0.000	9.019	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.111	-0.047	13.608	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.031	-0.024	15.467	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.036	0.007	18.069	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.006	-0.007	19.835	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.074	-0.054	21.675	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.754	0.809	19.629	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.092	-0.046	26.228	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.005	0.016	28.409	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.830	0.896	26.468	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.070	0.037	29.799	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.061	-0.010	30.121	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.024	-0.015	32.262	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.013	-0.034	33.863	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.022	-0.016	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.026	0.015	37.823	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.030	0.017	41.545	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.004	-0.001	42.824	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.905	0.942	45.729	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.033	-0.035	49.186	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.052	0.017	51.550	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.913	-0.945	52.613	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.878	-0.925	49.697	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.055	-0.044	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.866	0.910	47.599	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.024	0.007	48.550	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.072	-0.041	42.827	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.065	0.036	43.689	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.821	-0.899	44.300	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.895	0.941	44.068	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.014	-0.021	37.083	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.810	0.899	40.810	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.058	-0.021	42.879	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.809	0.907	37.388	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.076	0.039	38.366	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.045	-0.019	33.753	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.030	0.008	36.750	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.010	0.004	35.698	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.008	0.001	37.293	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.030	0.032	36.532	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.006	-0.006	38.640	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.820	0.901	35.844	0.043	0.043	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.052	-0.030	42.133	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.088	0.051	43.806	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.012	-0.004	46.187	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.911	-0.974	48.993	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.002	0.014	51.919	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.932	-0.963	53.131	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.825	0.888	49.289	0.033	0.033	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.775	-0.887	48.705	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.016	-0.010	50.405	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.016	-0.007	52.642	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.841	0.927	44.741	0.029	0.029	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.000	0.007	47.246	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.817	0.884	49.418	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.871	-0.912	51.749	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.020	0.003	45.664	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.810	-0.869	46.485	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.931	-0.947	49.861	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.071	-0.031	48.819	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.794	0.905	44.487	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.825	-0.882	46.044	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.010	-0.039	46.135	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.032	-0.011	43.309	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.800	-0.883	41.659	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.022	-0.001	36.676	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.011	0.004	39.848	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.044	0.004	35.950	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.039	-0.068	39.887	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.810	-0.893	36.715	-0.050	-0.050	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.019	-0.013	39.748	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.009	0.001	36.385	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.804	0.887	36.773	0.069	0.069	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.018	0.016	40.954	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.060	-0.054	43.989	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.034	-0.028	45.564	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.906	0.925	44.952	0.049	0.049	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.052	0.027	48.576	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.007	0.014	49.575	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.086	0.051	46.261	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.029	-0.004	48.158	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.873	0.922	50.481	0.030	0.030	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.036	0.021	48.956	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.035	0.002	45.253	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.902	0.943	49.008	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.056	-0.030	52.224	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.005	-0.002	50.042	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.739	-0.849	50.139	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.920	-0.952	51.034	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.003	-0.003	50.336	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.077	-0.030	47.737	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.023	0.033	45.336	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	MET	0	0.001	0.011	38.329	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.021	-0.005	41.656	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.817	-0.894	34.287	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.022	0.008	36.221	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.041	0.021	38.539	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.022	-0.031	41.426	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.840	-0.882	39.265	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.010	-0.023	38.208	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.103	0.026	34.962	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.837	-0.910	38.376	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.845	-0.885	41.529	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.027	0.003	38.906	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.044	0.012	41.119	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.096	-0.041	42.854	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.011	-0.028	45.407	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.851	0.926	42.550	0.028	0.028	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.051	-0.027	45.538	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.100	-0.050	48.557	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	HIS	0	-0.036	-0.007	45.006	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.028	-0.032	47.950	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.004	0.014	45.848	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.008	0.013	40.901	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.009	-0.015	39.187	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.019	-0.037	34.813	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.015	-0.028	33.127	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.732	-0.873	31.538	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.847	-0.935	31.385	-0.074	-0.074	0.000	0.000	0.000	0.000
243	A	243	CYS	0	-0.128	-0.054	32.157	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.023	0.005	28.886	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.010	-0.002	27.357	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.000	-0.037	26.087	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.035	-0.005	23.750	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.028	-0.016	26.814	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.833	-0.883	30.164	-0.088	-0.088	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.045	0.021	28.012	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.000	-0.007	29.960	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.831	0.918	31.563	0.068	0.068	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.001	-0.007	33.821	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.026	0.010	33.261	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.811	0.891	35.215	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.928	-0.950	36.995	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.004	0.027	38.784	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.032	-0.038	38.607	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.025	-0.014	36.911	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.793	-0.878	37.690	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.019	0.013	34.076	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.016	-0.004	28.621	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.101	0.063	30.977	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.011	-0.007	24.265	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.866	0.906	25.977	0.063	0.063	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.021	0.025	19.187	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.024	-0.035	20.982	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.809	0.896	22.625	0.070	0.070	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.016	-0.012	22.082	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.038	-0.012	20.659	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.004	-0.007	17.654	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.034	0.016	14.087	0.019	0.019	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.046	-0.035	13.814	0.043	0.043	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.721	0.823	16.172	0.266	0.266	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.053	0.040	19.612	0.013	0.013	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.003	-0.002	18.311	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.863	0.935	17.081	0.168	0.168	0.000	0.000	0.000	0.000
278	A	278	MET	0	-0.001	-0.002	22.458	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.893	0.937	19.208	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.862	-0.917	21.947	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.059	-0.032	25.327	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.014	0.017	28.269	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.048	0.002	26.262	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.106	-0.047	29.034	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	HIS	0	-0.128	-0.076	31.482	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.019	0.010	33.691	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.029	0.000	32.166	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.820	-0.891	32.289	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.067	-0.048	25.657	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.044	0.033	30.692	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.041	-0.020	23.882	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	MET	0	0.021	0.013	26.303	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.044	0.031	22.948	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.048	-0.037	24.648	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.040	0.016	25.628	0.007	0.007	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.004	-0.015	24.335	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.012	-0.041	22.063	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.059	0.026	21.273	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.057	-0.032	17.128	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.014	0.013	18.819	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.764	-0.890	21.369	-0.047	-0.047	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.019	-0.020	18.293	0.011	0.011	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.889	-0.952	16.761	-0.134	-0.134	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.020	-0.019	18.516	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.006	0.017	21.380	0.009	0.009	0.000	0.000	0.000	0.000
306	A	306	HIS	0	0.024	-0.008	16.573	0.022	0.022	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.019	0.010	19.178	0.010	0.010	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.008	-0.012	20.885	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.014	0.020	21.270	0.007	0.007	0.000	0.000	0.000	0.000
310	A	310	THR	0	-0.089	-0.039	18.980	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.042	-0.011	22.316	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	PRO	0	0.009	0.001	25.943	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.711	-0.837	28.758	0.039	0.039	0.000	0.000	0.000	0.000
314	A	314	HIS	0	-0.028	-0.006	30.974	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.006	0.008	30.488	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	CYS	0	-0.050	-0.026	28.414	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.015	-0.008	30.746	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.030	-0.017	31.646	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.014	-0.008	25.772	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	TRP	0	-0.030	-0.024	27.789	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.030	0.023	27.212	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	CYS	0	-0.020	0.001	27.120	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	0.007	-0.025	25.961	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.890	-0.925	28.507	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	325	MET	0	-0.062	-0.018	31.417	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.053	-0.023	27.963	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.030	-0.018	32.028	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.019	-0.002	28.325	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.766	-0.863	26.285	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.004	0.001	21.995	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.008	-0.018	21.676	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.011	0.009	23.179	0.012	0.012	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.002	0.001	26.404	0.009	0.009	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.760	0.865	19.569	0.036	0.036	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.051	0.019	20.804	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.022	-0.002	20.649	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.821	0.870	23.722	0.012	0.012	0.000	0.000	0.000	0.000
338	A	338	ASN	0	-0.005	-0.013	27.222	0.010	0.010	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.067	-0.018	28.367	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.907	-0.964	31.784	0.016	0.016	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.067	0.050	34.656	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.055	-0.051	31.132	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.025	-0.006	24.902	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.024	-0.017	26.163	0.010	0.010	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.016	-0.001	19.391	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.002	-0.006	18.534	0.010	0.010	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.816	-0.899	19.099	0.147	0.147	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.087	-0.034	14.728	0.023	0.023	0.000	0.000	0.000	0.000
349	A	349	PRO	0	-0.011	-0.009	11.468	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.003	-0.001	10.643	-0.035	-0.035	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.012	-0.008	11.235	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.014	0.017	13.625	0.006	0.006	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.004	-0.019	15.145	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	HIS	1	0.816	0.924	10.601	0.071	0.071	0.000	0.000	0.000	0.000
355	A	355	PRO	0	0.083	0.062	16.092	0.025	0.025	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.840	-0.907	18.204	-0.048	-0.048	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.842	-0.908	15.811	-0.232	-0.232	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.939	-0.965	20.421	-0.074	-0.074	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.004	-0.005	23.715	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.077	-0.031	19.247	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.030	0.033	23.454	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.926	-0.970	23.155	-0.154	-0.154	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.055	-0.036	19.463	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	364	VAL	0	-0.016	-0.002	21.588	0.009	0.009	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.019	-0.006	21.142	0.004	0.004	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.041	-0.021	16.218	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	367	TYR	0	0.029	0.016	15.324	0.018	0.018	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.039	0.004	13.492	-0.061	-0.061	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.838	-0.897	9.921	-1.503	-1.503	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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