FMO DATABASE

FMODB ID: LZMV9

Calculation Name: 3UOE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UOE

Chain ID: A

ChEMBL ID:

UniProt ID: Q930Q4

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4747192.949054
FMO2-HF: Nuclear repulsion	4623284.458643
FMO2-HF: Total energy	-123908.49041
FMO2-MP2: Total energy	-124271.46425

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:LEU)

Summations of interaction energy for fragment #1(A:-5: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.
-3.667	2.001	0.829	-2.456	-4.042	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.009

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	PHE	0	0.042	0.000	3.532	-1.687	-0.014	-0.006	-0.641	-1.027	0.002
4	A	-2	GLN	0	-0.083	-0.038	2.392	-3.885	-0.903	0.827	-1.441	-2.368	-0.009
5	A	-1	SER	0	-0.016	-0.005	3.062	0.696	1.633	0.009	-0.367	-0.579	0.000
6	A	0	MET	0	-0.047	-0.014	4.862	0.043	0.119	-0.001	-0.007	-0.068	0.000
7	A	1	MET	0	0.010	0.015	8.508	0.248	0.248	0.000	0.000	0.000	0.000
8	A	2	ARG	1	0.921	0.957	11.556	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	3	LEU	0	-0.024	-0.013	14.717	0.049	0.049	0.000	0.000	0.000	0.000
10	A	4	PRO	0	0.032	0.009	17.862	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	5	PRO	0	0.078	0.029	21.637	0.001	0.001	0.000	0.000	0.000	0.000
12	A	6	ALA	0	-0.031	-0.014	23.151	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.992	1.015	19.190	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.064	0.036	18.116	0.003	0.003	0.000	0.000	0.000	0.000
15	A	9	ARG	1	0.929	0.967	22.131	0.023	0.023	0.000	0.000	0.000	0.000
16	A	10	ASN	0	-0.005	-0.019	25.641	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	11	LEU	0	0.026	0.037	20.302	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	12	SER	0	-0.004	-0.025	23.417	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	13	VAL	0	-0.038	-0.023	25.346	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.062	0.042	27.627	0.000	0.000	0.000	0.000	0.000	0.000
21	A	15	LEU	0	-0.020	-0.001	22.935	0.000	0.000	0.000	0.000	0.000	0.000
22	A	16	LEU	0	0.006	-0.010	27.566	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.875	-0.950	30.058	0.002	0.002	0.000	0.000	0.000	0.000
24	A	18	LYS	1	0.868	0.951	27.911	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.807	0.899	26.431	0.012	0.012	0.000	0.000	0.000	0.000
26	A	20	GLY	0	-0.022	-0.002	32.854	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	21	VAL	0	-0.070	-0.023	32.633	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	22	PRO	0	0.010	0.016	35.564	0.004	0.004	0.000	0.000	0.000	0.000
29	A	23	ALA	0	0.113	0.051	35.507	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	24	ASP	-1	-0.858	-0.914	35.292	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	25	SER	0	0.009	-0.012	35.797	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	26	ALA	0	0.004	0.013	31.738	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	27	ARG	1	0.883	0.948	30.906	0.013	0.013	0.000	0.000	0.000	0.000
34	A	28	LEU	0	-0.022	-0.001	31.144	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	29	GLN	0	0.067	0.020	28.137	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	30	ALA	0	0.038	0.018	27.032	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	31	ASN	0	-0.022	-0.026	26.665	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	32	LEU	0	0.000	0.008	27.940	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	33	LEU	0	-0.024	0.012	23.282	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	34	LEU	0	0.029	-0.006	22.640	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	35	GLU	-1	-0.829	-0.867	23.907	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	36	ALA	0	0.016	0.017	23.310	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	37	GLU	-1	-0.819	-0.908	18.165	-0.221	-0.221	0.000	0.000	0.000	0.000
44	A	38	LEU	0	-0.074	-0.037	20.657	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	39	ARG	1	0.854	0.941	22.909	0.089	0.089	0.000	0.000	0.000	0.000
46	A	40	GLY	0	-0.006	0.008	20.028	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	41	LEU	0	-0.038	-0.019	20.865	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	42	PRO	0	0.099	0.042	16.579	0.015	0.015	0.000	0.000	0.000	0.000
49	A	43	SER	0	-0.035	-0.019	18.800	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	44	HIS	0	-0.038	0.000	19.719	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	45	GLY	0	0.015	0.019	20.758	0.022	0.022	0.000	0.000	0.000	0.000
52	A	46	LEU	0	0.034	-0.023	18.662	0.006	0.006	0.000	0.000	0.000	0.000
53	A	47	GLN	0	-0.036	-0.006	16.362	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	48	ARG	1	0.851	0.903	18.318	0.182	0.182	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.004	0.008	21.507	0.011	0.011	0.000	0.000	0.000	0.000
56	A	50	PRO	0	0.026	0.009	18.631	0.013	0.013	0.000	0.000	0.000	0.000
57	A	51	LEU	0	0.041	0.041	21.892	0.011	0.011	0.000	0.000	0.000	0.000
58	A	52	LEU	0	0.003	0.002	23.756	0.011	0.011	0.000	0.000	0.000	0.000
59	A	53	LEU	0	-0.023	-0.017	23.430	0.009	0.009	0.000	0.000	0.000	0.000
60	A	54	SER	0	-0.016	-0.018	24.505	0.012	0.012	0.000	0.000	0.000	0.000
61	A	55	ARG	1	0.816	0.880	26.569	0.082	0.082	0.000	0.000	0.000	0.000
62	A	56	LEU	0	-0.077	-0.030	29.398	0.004	0.004	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.830	-0.897	28.096	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.889	0.952	27.425	0.043	0.043	0.000	0.000	0.000	0.000
65	A	59	GLY	0	-0.004	0.015	32.208	0.000	0.000	0.000	0.000	0.000	0.000
66	A	60	LEU	0	-0.062	-0.019	30.469	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	61	ALA	0	-0.066	-0.033	32.020	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	62	ASN	0	-0.034	-0.021	33.919	0.007	0.007	0.000	0.000	0.000	0.000
69	A	63	PRO	0	0.049	0.014	34.985	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	64	THR	0	0.002	-0.019	36.239	0.000	0.000	0.000	0.000	0.000	0.000
71	A	65	THR	0	-0.085	-0.050	39.227	0.000	0.000	0.000	0.000	0.000	0.000
72	A	66	ARG	1	0.864	0.899	39.617	0.021	0.021	0.000	0.000	0.000	0.000
73	A	67	GLY	0	0.001	0.014	41.568	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	68	ASN	0	0.020	0.015	42.810	0.003	0.003	0.000	0.000	0.000	0.000
75	A	69	GLY	0	-0.016	-0.009	46.413	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	70	THR	0	-0.018	-0.012	47.969	0.003	0.003	0.000	0.000	0.000	0.000
77	A	71	TRP	0	0.012	0.000	50.385	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	72	ARG	1	0.955	0.984	51.232	0.037	0.037	0.000	0.000	0.000	0.000
79	A	73	ARG	1	0.915	0.945	53.926	0.034	0.034	0.000	0.000	0.000	0.000
80	A	74	ALA	0	0.059	0.031	54.682	0.000	0.000	0.000	0.000	0.000	0.000
81	A	75	SER	0	0.056	0.032	52.560	0.001	0.001	0.000	0.000	0.000	0.000
82	A	76	PHE	0	-0.046	-0.022	47.756	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	77	LEU	0	0.000	0.006	46.480	0.002	0.002	0.000	0.000	0.000	0.000
84	A	78	SER	0	-0.028	-0.012	46.988	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	79	VAL	0	0.024	-0.003	42.757	0.003	0.003	0.000	0.000	0.000	0.000
86	A	80	ASP	-1	-0.845	-0.912	43.065	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.043	-0.004	39.708	0.002	0.002	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.889	-0.916	40.066	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	83	ARG	1	0.955	0.966	36.648	0.038	0.038	0.000	0.000	0.000	0.000
90	A	84	GLY	0	0.051	0.035	35.866	0.000	0.000	0.000	0.000	0.000	0.000
91	A	85	LEU	0	0.014	-0.002	31.283	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	86	GLY	0	0.050	0.016	32.604	0.002	0.002	0.000	0.000	0.000	0.000
93	A	87	PRO	0	0.024	-0.009	31.123	0.003	0.003	0.000	0.000	0.000	0.000
94	A	88	VAL	0	-0.011	-0.005	34.210	0.003	0.003	0.000	0.000	0.000	0.000
95	A	89	VAL	0	0.047	0.038	36.948	0.003	0.003	0.000	0.000	0.000	0.000
96	A	90	MET	0	-0.034	-0.008	36.293	0.003	0.003	0.000	0.000	0.000	0.000
97	A	91	MET	0	-0.018	-0.018	36.668	0.000	0.000	0.000	0.000	0.000	0.000
98	A	92	ASP	-1	-0.868	-0.921	39.447	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	93	ALA	0	0.060	0.022	41.794	0.002	0.002	0.000	0.000	0.000	0.000
100	A	94	MET	0	-0.018	0.006	38.793	0.002	0.002	0.000	0.000	0.000	0.000
101	A	95	ARG	1	0.870	0.945	43.338	0.029	0.029	0.000	0.000	0.000	0.000
102	A	96	VAL	0	-0.067	-0.052	45.507	0.002	0.002	0.000	0.000	0.000	0.000
103	A	97	THR	0	0.014	-0.018	45.540	0.001	0.001	0.000	0.000	0.000	0.000
104	A	98	ARG	1	0.949	0.988	45.726	0.034	0.034	0.000	0.000	0.000	0.000
105	A	99	ARG	1	0.873	0.938	48.486	0.027	0.027	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.029	0.023	51.592	0.001	0.001	0.000	0.000	0.000	0.000
107	A	101	LEU	0	-0.016	0.005	48.395	0.000	0.000	0.000	0.000	0.000	0.000
108	A	102	LYS	1	0.933	0.985	52.619	0.024	0.024	0.000	0.000	0.000	0.000
109	A	103	GLU	-1	-0.924	-0.962	55.458	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	104	THR	0	-0.044	-0.024	53.142	0.000	0.000	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.013	0.024	53.772	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	106	LEU	0	-0.020	-0.025	49.004	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	107	ALA	0	-0.022	-0.018	49.246	0.002	0.002	0.000	0.000	0.000	0.000
114	A	108	ILE	0	-0.012	-0.001	44.751	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	109	ALA	0	0.005	0.009	43.968	0.003	0.003	0.000	0.000	0.000	0.000
116	A	110	ALA	0	-0.032	-0.010	42.985	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	111	ILE	0	-0.007	-0.007	38.988	0.003	0.003	0.000	0.000	0.000	0.000
118	A	112	ARG	1	1.006	1.017	39.722	0.040	0.040	0.000	0.000	0.000	0.000
119	A	113	ASN	0	-0.012	-0.005	38.269	0.000	0.000	0.000	0.000	0.000	0.000
120	A	114	ALA	0	0.047	0.031	36.368	0.004	0.004	0.000	0.000	0.000	0.000
121	A	115	ASN	0	0.006	0.005	30.997	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	116	HIS	0	-0.018	-0.008	26.230	0.004	0.004	0.000	0.000	0.000	0.000
123	A	117	MET	0	0.029	0.048	30.176	0.004	0.004	0.000	0.000	0.000	0.000
124	A	118	GLY	0	0.019	0.027	27.039	0.003	0.003	0.000	0.000	0.000	0.000
125	A	119	MET	0	-0.033	-0.023	26.630	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	120	LEU	0	0.045	0.017	28.409	0.010	0.010	0.000	0.000	0.000	0.000
127	A	121	ALA	0	0.043	0.010	30.433	0.008	0.008	0.000	0.000	0.000	0.000
128	A	122	TYR	0	-0.051	-0.012	30.557	0.008	0.008	0.000	0.000	0.000	0.000
129	A	123	TYR	0	0.028	-0.025	32.025	0.009	0.009	0.000	0.000	0.000	0.000
130	A	124	ALA	0	0.038	0.024	35.551	0.005	0.005	0.000	0.000	0.000	0.000
131	A	125	GLU	-1	-0.888	-0.964	33.606	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	126	ALA	0	-0.011	-0.005	36.608	0.005	0.005	0.000	0.000	0.000	0.000
133	A	127	ALA	0	0.038	0.020	38.416	0.004	0.004	0.000	0.000	0.000	0.000
134	A	128	ALA	0	0.022	0.012	39.542	0.003	0.003	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.847	0.922	34.192	0.052	0.052	0.000	0.000	0.000	0.000
136	A	130	ASP	-1	-0.947	-0.957	41.340	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	131	GLY	0	-0.044	-0.024	44.105	0.002	0.002	0.000	0.000	0.000	0.000
138	A	132	LEU	0	-0.031	-0.031	44.633	0.001	0.001	0.000	0.000	0.000	0.000
139	A	133	ILE	0	0.016	0.006	43.769	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	134	GLY	0	-0.011	-0.007	41.288	0.002	0.002	0.000	0.000	0.000	0.000
141	A	135	ILE	0	-0.028	-0.005	39.968	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	136	VAL	0	0.006	-0.002	36.126	0.003	0.003	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.010	0.007	35.935	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	138	SER	0	-0.037	-0.028	32.670	0.003	0.003	0.000	0.000	0.000	0.000
145	A	139	THR	0	0.057	0.034	33.491	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	140	SER	0	-0.064	-0.055	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	141	GLU	-1	-0.712	-0.859	28.082	-0.119	-0.119	0.000	0.000	0.000	0.000
148	A	142	ALA	0	0.008	0.021	29.727	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	143	LEU	0	-0.020	-0.022	24.893	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	144	VAL	0	-0.015	-0.002	26.888	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	145	HIS	0	-0.007	-0.004	28.026	0.002	0.002	0.000	0.000	0.000	0.000
152	A	146	PRO	0	0.019	-0.003	31.276	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	147	PHE	0	0.013	0.010	33.571	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	148	GLY	0	-0.010	-0.004	34.412	0.006	0.006	0.000	0.000	0.000	0.000
155	A	149	GLY	0	-0.016	0.001	34.377	0.005	0.005	0.000	0.000	0.000	0.000
156	A	150	THR	0	-0.025	-0.011	29.893	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	151	GLN	0	0.046	0.020	29.701	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	152	ALA	0	0.014	0.002	28.235	0.002	0.002	0.000	0.000	0.000	0.000
159	A	153	LEU	0	-0.032	-0.027	30.308	0.007	0.007	0.000	0.000	0.000	0.000
160	A	154	ILE	0	-0.015	0.005	32.403	0.008	0.008	0.000	0.000	0.000	0.000
161	A	155	GLY	0	0.070	0.044	30.784	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	156	THR	0	-0.077	-0.064	25.912	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	157	ASN	0	-0.059	-0.036	29.282	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	158	PRO	0	0.020	0.021	29.518	0.000	0.000	0.000	0.000	0.000	0.000
165	A	159	VAL	0	-0.003	-0.004	31.990	0.008	0.008	0.000	0.000	0.000	0.000
166	A	160	ALA	0	-0.027	-0.018	33.599	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	161	ILE	0	-0.024	-0.026	35.369	0.006	0.006	0.000	0.000	0.000	0.000
168	A	162	GLY	0	-0.029	0.001	37.902	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	163	ILE	0	-0.018	-0.023	39.346	0.003	0.003	0.000	0.000	0.000	0.000
170	A	164	PRO	0	-0.003	0.013	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	165	ALA	0	0.012	0.000	41.855	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	166	ALA	0	0.008	-0.008	43.810	0.002	0.002	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.005	0.017	41.824	0.001	0.001	0.000	0.000	0.000	0.000
174	A	168	HIS	0	-0.028	-0.027	36.135	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	169	PRO	0	0.045	0.031	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	170	PHE	0	0.021	0.009	37.433	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	171	VAL	0	-0.034	-0.030	33.421	0.002	0.002	0.000	0.000	0.000	0.000
178	A	172	LEU	0	-0.019	-0.002	33.735	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.852	-0.942	29.888	-0.116	-0.116	0.000	0.000	0.000	0.000
180	A	174	LEU	0	-0.034	-0.004	29.843	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	175	ALA	0	0.029	0.017	27.587	0.007	0.007	0.000	0.000	0.000	0.000
182	A	176	THR	0	-0.010	-0.009	29.554	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	177	SER	0	-0.002	-0.003	26.172	0.006	0.006	0.000	0.000	0.000	0.000
184	A	178	ILE	0	-0.039	-0.021	24.498	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	179	VAL	0	-0.033	-0.008	20.486	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	180	SER	0	0.014	0.018	21.610	0.015	0.015	0.000	0.000	0.000	0.000
187	A	181	MET	0	0.145	0.076	21.001	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	182	GLY	0	-0.032	-0.006	19.471	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	183	LYS	1	0.944	0.951	17.108	0.317	0.317	0.000	0.000	0.000	0.000
190	A	184	ILE	0	0.057	0.038	15.922	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	185	ASN	0	0.061	0.044	15.323	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	186	ASN	0	-0.057	-0.016	12.396	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	187	HIS	0	-0.022	-0.023	11.257	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	188	ALA	0	0.036	0.022	10.597	-0.128	-0.128	0.000	0.000	0.000	0.000
195	A	189	MET	0	-0.069	-0.037	9.037	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	190	ARG	1	0.894	0.956	6.823	1.317	1.317	0.000	0.000	0.000	0.000
197	A	191	GLY	0	0.024	0.020	6.166	-0.449	-0.449	0.000	0.000	0.000	0.000
198	A	192	LEU	0	-0.066	-0.026	7.157	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	193	ALA	0	0.065	0.027	9.278	0.128	0.128	0.000	0.000	0.000	0.000
200	A	194	ILE	0	-0.056	-0.021	12.410	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	195	PRO	0	0.002	-0.003	15.692	0.017	0.017	0.000	0.000	0.000	0.000
202	A	196	PRO	0	0.046	0.022	18.517	0.011	0.011	0.000	0.000	0.000	0.000
203	A	197	GLY	0	0.020	-0.001	21.163	0.008	0.008	0.000	0.000	0.000	0.000
204	A	198	TRP	0	-0.045	-0.023	17.351	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	199	ALA	0	0.032	0.000	21.197	0.013	0.013	0.000	0.000	0.000	0.000
206	A	200	VAL	0	-0.012	0.015	23.204	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	201	ASP	-1	-0.766	-0.898	22.214	-0.199	-0.199	0.000	0.000	0.000	0.000
208	A	202	ARG	1	0.947	0.959	21.654	0.187	0.187	0.000	0.000	0.000	0.000
209	A	203	ASP	-1	-0.955	-0.969	26.167	-0.135	-0.135	0.000	0.000	0.000	0.000
210	A	204	GLY	0	-0.057	-0.026	27.200	0.010	0.010	0.000	0.000	0.000	0.000
211	A	205	ARG	1	0.903	0.947	25.499	0.147	0.147	0.000	0.000	0.000	0.000
212	A	206	ALA	0	0.003	0.005	24.311	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	207	THR	0	0.032	0.026	19.249	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	208	THR	0	-0.024	-0.012	16.351	0.005	0.005	0.000	0.000	0.000	0.000
215	A	209	ASP	-1	-0.834	-0.929	14.732	-0.478	-0.478	0.000	0.000	0.000	0.000
216	A	210	PRO	0	-0.029	-0.004	12.141	0.051	0.051	0.000	0.000	0.000	0.000
217	A	211	HIS	0	0.062	0.016	10.802	0.082	0.082	0.000	0.000	0.000	0.000
218	A	212	ALA	0	-0.038	-0.005	16.103	0.040	0.040	0.000	0.000	0.000	0.000
219	A	213	ALA	0	0.013	-0.011	18.519	0.026	0.026	0.000	0.000	0.000	0.000
220	A	214	GLN	0	-0.073	-0.060	16.501	0.018	0.018	0.000	0.000	0.000	0.000
221	A	215	ALA	0	-0.058	-0.021	20.215	0.021	0.021	0.000	0.000	0.000	0.000
222	A	216	GLY	0	-0.006	0.002	22.732	0.017	0.017	0.000	0.000	0.000	0.000
223	A	217	ALA	0	-0.033	-0.014	24.472	0.012	0.012	0.000	0.000	0.000	0.000
224	A	218	ILE	0	-0.064	-0.037	22.986	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	219	ALA	0	0.074	0.048	25.662	0.016	0.016	0.000	0.000	0.000	0.000
226	A	220	PRO	0	0.018	0.010	27.964	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	221	PHE	0	-0.007	-0.010	29.811	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	222	GLY	0	0.000	0.000	30.682	0.008	0.008	0.000	0.000	0.000	0.000
229	A	223	ASP	-1	-0.877	-0.939	32.751	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	224	ALA	0	0.023	0.003	34.471	0.001	0.001	0.000	0.000	0.000	0.000
231	A	225	LYS	1	0.942	0.973	37.586	0.091	0.091	0.000	0.000	0.000	0.000
232	A	226	GLY	0	0.021	0.018	34.424	0.004	0.004	0.000	0.000	0.000	0.000
233	A	227	TYR	0	0.021	0.003	35.038	0.000	0.000	0.000	0.000	0.000	0.000
234	A	228	GLY	0	0.000	0.001	35.913	0.003	0.003	0.000	0.000	0.000	0.000
235	A	229	LEU	0	-0.022	-0.012	36.113	0.004	0.004	0.000	0.000	0.000	0.000
236	A	230	GLY	0	0.061	0.029	34.919	0.002	0.002	0.000	0.000	0.000	0.000
237	A	231	LEU	0	0.020	0.015	35.750	0.002	0.002	0.000	0.000	0.000	0.000
238	A	232	ALA	0	0.020	0.004	38.470	0.004	0.004	0.000	0.000	0.000	0.000
239	A	233	ILE	0	-0.030	-0.018	35.765	0.004	0.004	0.000	0.000	0.000	0.000
240	A	234	GLU	-1	-0.777	-0.894	35.485	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	235	LEU	0	-0.014	-0.006	38.318	0.004	0.004	0.000	0.000	0.000	0.000
242	A	236	LEU	0	-0.014	-0.011	41.799	0.004	0.004	0.000	0.000	0.000	0.000
243	A	237	VAL	0	-0.018	-0.009	37.677	0.004	0.004	0.000	0.000	0.000	0.000
244	A	238	ALA	0	0.040	0.036	40.828	0.003	0.003	0.000	0.000	0.000	0.000
245	A	239	ALA	0	-0.031	-0.014	42.071	0.004	0.004	0.000	0.000	0.000	0.000
246	A	240	LEU	0	-0.067	-0.034	44.615	0.004	0.004	0.000	0.000	0.000	0.000
247	A	241	ALA	0	-0.019	-0.020	41.450	0.003	0.003	0.000	0.000	0.000	0.000
248	A	242	GLY	0	-0.047	-0.013	43.479	0.002	0.002	0.000	0.000	0.000	0.000
249	A	243	SER	0	-0.045	-0.014	38.631	0.002	0.002	0.000	0.000	0.000	0.000
250	A	244	ASN	0	-0.019	-0.019	37.915	0.002	0.002	0.000	0.000	0.000	0.000
251	A	245	LEU	0	0.025	0.007	37.889	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.026	0.014	33.157	0.000	0.000	0.000	0.000	0.000	0.000
253	A	247	PRO	0	-0.046	-0.026	33.838	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	248	ASP	-1	-0.916	-0.942	34.736	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	249	VAL	0	-0.112	-0.037	31.888	0.004	0.004	0.000	0.000	0.000	0.000
256	A	250	ASN	0	0.009	-0.010	30.601	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	251	GLY	0	-0.022	-0.012	29.935	0.003	0.003	0.000	0.000	0.000	0.000
258	A	252	THR	0	-0.088	-0.058	26.424	0.003	0.003	0.000	0.000	0.000	0.000
259	A	253	LEU	0	-0.094	-0.070	22.657	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	254	ASP	-1	-0.731	-0.836	23.859	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	255	ASP	-1	-0.884	-0.937	25.207	-0.073	-0.073	0.000	0.000	0.000	0.000
262	A	256	ILE	0	-0.027	-0.029	27.148	0.008	0.008	0.000	0.000	0.000	0.000
263	A	257	HIS	0	0.001	0.002	30.154	0.012	0.012	0.000	0.000	0.000	0.000
264	A	258	PRO	0	0.048	0.006	32.213	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	259	ALA	0	-0.030	0.006	32.397	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	260	ASN	0	-0.025	-0.012	33.790	0.001	0.001	0.000	0.000	0.000	0.000
267	A	261	LYS	1	0.932	0.994	32.635	0.084	0.084	0.000	0.000	0.000	0.000
268	A	262	GLY	0	-0.024	-0.035	35.556	0.006	0.006	0.000	0.000	0.000	0.000
269	A	263	ASP	-1	-0.844	-0.942	35.149	-0.083	-0.083	0.000	0.000	0.000	0.000
270	A	264	LEU	0	-0.033	-0.004	37.939	0.005	0.005	0.000	0.000	0.000	0.000
271	A	265	LEU	0	0.010	0.007	39.449	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	266	ILE	0	-0.004	-0.007	41.578	0.004	0.004	0.000	0.000	0.000	0.000
273	A	267	LEU	0	-0.013	-0.002	43.126	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	268	ILE	0	0.021	-0.010	45.931	0.001	0.001	0.000	0.000	0.000	0.000
275	A	269	ASP	-1	-0.813	-0.899	48.043	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	270	PRO	0	-0.037	-0.026	47.956	0.000	0.000	0.000	0.000	0.000	0.000
277	A	271	SER	0	-0.091	-0.044	50.790	0.001	0.001	0.000	0.000	0.000	0.000
278	A	272	ALA	0	0.031	0.022	53.847	0.001	0.001	0.000	0.000	0.000	0.000
279	A	273	GLY	0	-0.048	-0.012	54.151	0.000	0.000	0.000	0.000	0.000	0.000
280	A	274	ALA	0	0.019	0.004	55.147	0.001	0.001	0.000	0.000	0.000	0.000
281	A	275	GLY	0	-0.020	-0.003	53.433	0.000	0.000	0.000	0.000	0.000	0.000
282	A	276	SER	0	0.032	0.001	52.848	0.001	0.001	0.000	0.000	0.000	0.000
283	A	277	ILE	0	0.056	0.025	47.028	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	278	PRO	0	0.024	-0.003	48.269	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	279	ALA	0	0.004	0.003	49.550	0.000	0.000	0.000	0.000	0.000	0.000
286	A	280	LEU	0	0.003	0.002	45.929	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	281	ALA	0	-0.027	-0.006	44.852	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	282	ALA	0	0.051	0.030	45.210	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	283	TYR	0	-0.017	-0.009	44.916	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	284	LEU	0	0.004	-0.013	41.002	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	285	ASP	-1	-0.888	-0.941	41.983	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	286	ARG	1	0.932	0.961	43.112	0.045	0.045	0.000	0.000	0.000	0.000
293	A	287	LEU	0	-0.025	-0.019	40.999	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	288	ARG	1	0.847	0.947	36.975	0.060	0.060	0.000	0.000	0.000	0.000
295	A	289	LEU	0	-0.035	-0.004	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	290	SER	0	-0.098	-0.045	41.622	0.001	0.001	0.000	0.000	0.000	0.000
297	A	291	ARG	1	0.958	0.958	41.303	0.058	0.058	0.000	0.000	0.000	0.000
298	A	292	PRO	0	0.020	0.034	37.085	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	293	LEU	0	-0.028	-0.017	34.738	0.002	0.002	0.000	0.000	0.000	0.000
300	A	294	ASP	-1	-0.779	-0.915	31.948	-0.102	-0.102	0.000	0.000	0.000	0.000
301	A	295	PRO	0	-0.012	-0.007	35.275	0.000	0.000	0.000	0.000	0.000	0.000
302	A	296	THR	0	-0.030	-0.007	30.717	0.004	0.004	0.000	0.000	0.000	0.000
303	A	297	GLN	0	-0.149	-0.069	28.318	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	298	PRO	0	0.016	0.014	32.662	0.000	0.000	0.000	0.000	0.000	0.000
305	A	299	VAL	0	0.020	0.019	34.354	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	300	ALA	0	-0.013	-0.008	33.008	0.003	0.003	0.000	0.000	0.000	0.000
307	A	301	ILE	0	-0.024	-0.022	34.916	0.000	0.000	0.000	0.000	0.000	0.000
308	A	302	PRO	0	-0.005	0.001	33.401	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	303	GLY	0	0.092	0.041	32.179	0.006	0.006	0.000	0.000	0.000	0.000
310	A	304	ASP	-1	-0.795	-0.890	32.013	-0.075	-0.075	0.000	0.000	0.000	0.000
311	A	305	GLY	0	0.007	0.002	28.430	0.000	0.000	0.000	0.000	0.000	0.000
312	A	306	ALA	0	0.007	-0.001	26.852	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.916	0.969	27.480	0.071	0.071	0.000	0.000	0.000	0.000
314	A	308	ALA	0	0.013	0.010	28.068	0.006	0.006	0.000	0.000	0.000	0.000
315	A	309	ARG	1	0.916	0.942	22.440	0.161	0.161	0.000	0.000	0.000	0.000
316	A	310	ARG	1	0.825	0.876	24.157	0.062	0.062	0.000	0.000	0.000	0.000
317	A	311	ALA	0	-0.038	-0.021	25.890	0.008	0.008	0.000	0.000	0.000	0.000
318	A	312	ALA	0	0.027	0.017	23.443	0.010	0.010	0.000	0.000	0.000	0.000
319	A	313	ALA	0	0.056	0.029	21.202	0.010	0.010	0.000	0.000	0.000	0.000
320	A	314	ALA	0	-0.045	-0.018	22.386	0.013	0.013	0.000	0.000	0.000	0.000
321	A	315	LYS	1	0.903	0.963	24.723	0.020	0.020	0.000	0.000	0.000	0.000
322	A	316	THR	0	-0.036	-0.019	20.005	0.010	0.010	0.000	0.000	0.000	0.000
323	A	317	GLY	0	0.003	0.007	19.516	0.020	0.020	0.000	0.000	0.000	0.000
324	A	318	ILE	0	0.000	-0.012	17.063	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	319	GLU	-1	-0.918	-0.955	12.321	-0.168	-0.168	0.000	0.000	0.000	0.000
326	A	320	LEU	0	-0.023	-0.011	13.328	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	321	PRO	0	0.048	-0.001	9.444	0.033	0.033	0.000	0.000	0.000	0.000
328	A	322	GLN	0	-0.006	-0.005	7.887	0.261	0.261	0.000	0.000	0.000	0.000
329	A	323	PRO	0	0.034	0.035	7.870	0.090	0.090	0.000	0.000	0.000	0.000
330	A	324	LEU	0	-0.033	-0.008	10.672	0.061	0.061	0.000	0.000	0.000	0.000
331	A	325	PHE	0	0.003	-0.015	13.168	0.042	0.042	0.000	0.000	0.000	0.000
332	A	326	ASP	-1	-0.754	-0.851	11.231	0.283	0.283	0.000	0.000	0.000	0.000
333	A	327	HIS	0	-0.028	0.000	14.546	0.027	0.027	0.000	0.000	0.000	0.000
334	A	328	LEU	0	0.008	-0.017	16.469	0.012	0.012	0.000	0.000	0.000	0.000
335	A	329	THR	0	0.000	-0.004	17.368	0.011	0.011	0.000	0.000	0.000	0.000
336	A	330	ALA	0	0.001	0.002	18.191	0.009	0.009	0.000	0.000	0.000	0.000
337	A	331	LEU	0	-0.087	-0.035	19.950	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	332	GLU	-1	-0.980	-0.993	22.270	0.067	0.067	0.000	0.000	0.000	0.000
339	A	333	ALA	0	-0.060	-0.021	22.830	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:LEU)