FMO DATABASE

FMODB ID: MV6LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4757401.062953
FMO2-HF: Nuclear repulsion	4633491.164589
FMO2-HF: Total energy	-123909.898364
FMO2-MP2: Total energy	-124272.771883

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.
-4.139	2.095	0.896	-2.886	-4.241	-0.006

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 : 0.097 / q_NPA : 0.049

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	0.053	0.008	3.728	-2.047	0.109	-0.006	-1.025	-1.124	0.005
4	A	-2	GLN	0	-0.030	-0.010	2.466	-3.778	-0.755	0.887	-1.421	-2.488	-0.011
5	A	-1	SER	0	-0.027	-0.004	3.225	-0.320	0.657	0.016	-0.434	-0.558	0.000
6	A	0	MET	0	-0.040	-0.003	5.298	0.509	0.587	-0.001	-0.006	-0.071	0.000
7	A	1	MET	0	0.017	0.012	8.975	0.043	0.043	0.000	0.000	0.000	0.000
8	A	2	ARG	1	0.830	0.899	11.938	0.431	0.431	0.000	0.000	0.000	0.000
9	A	3	LEU	0	-0.010	-0.002	15.268	0.042	0.042	0.000	0.000	0.000	0.000
10	A	4	PRO	0	0.033	0.005	18.299	0.006	0.006	0.000	0.000	0.000	0.000
11	A	5	PRO	0	0.045	0.015	22.108	0.001	0.001	0.000	0.000	0.000	0.000
12	A	6	ALA	0	-0.001	0.002	23.668	0.004	0.004	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.996	1.010	18.932	0.232	0.232	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.066	0.036	18.412	0.008	0.008	0.000	0.000	0.000	0.000
15	A	9	ARG	1	0.802	0.897	22.566	0.175	0.175	0.000	0.000	0.000	0.000
16	A	10	ASN	0	0.020	-0.001	26.288	0.007	0.007	0.000	0.000	0.000	0.000
17	A	11	LEU	0	0.027	0.038	20.380	0.007	0.007	0.000	0.000	0.000	0.000
18	A	12	SER	0	-0.010	-0.034	24.254	0.002	0.002	0.000	0.000	0.000	0.000
19	A	13	VAL	0	-0.043	-0.023	25.892	0.008	0.008	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.074	0.037	27.713	0.007	0.007	0.000	0.000	0.000	0.000
21	A	15	LEU	0	-0.039	-0.008	22.798	0.008	0.008	0.000	0.000	0.000	0.000
22	A	16	LEU	0	-0.001	-0.002	27.456	0.006	0.006	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.888	-0.961	30.315	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	18	LYS	1	0.830	0.919	27.190	0.124	0.124	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.756	0.856	26.651	0.121	0.121	0.000	0.000	0.000	0.000
26	A	20	GLY	0	0.001	0.006	33.247	0.003	0.003	0.000	0.000	0.000	0.000
27	A	21	VAL	0	-0.056	-0.016	32.700	0.002	0.002	0.000	0.000	0.000	0.000
28	A	22	PRO	0	0.006	0.010	35.821	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	23	ALA	0	0.104	0.050	35.869	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	24	ASP	-1	-0.836	-0.890	35.695	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	25	SER	0	-0.006	-0.008	36.243	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	26	ALA	0	0.020	0.015	32.306	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	27	ARG	1	0.891	0.942	31.455	0.113	0.113	0.000	0.000	0.000	0.000
34	A	28	LEU	0	-0.027	-0.005	31.947	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	29	GLN	0	0.053	0.013	28.419	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	30	ALA	0	0.038	0.018	27.480	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	31	ASN	0	-0.023	-0.009	27.314	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	32	LEU	0	-0.011	0.003	28.443	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	33	LEU	0	-0.015	0.022	23.519	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	34	LEU	0	0.014	-0.007	22.976	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	35	GLU	-1	-0.765	-0.846	24.772	-0.170	-0.170	0.000	0.000	0.000	0.000
42	A	36	ALA	0	0.052	0.025	24.187	0.005	0.005	0.000	0.000	0.000	0.000
43	A	37	GLU	-1	-0.812	-0.913	18.919	-0.386	-0.386	0.000	0.000	0.000	0.000
44	A	38	LEU	0	-0.054	-0.025	21.558	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	39	ARG	1	0.798	0.877	23.745	0.163	0.163	0.000	0.000	0.000	0.000
46	A	40	GLY	0	-0.017	0.008	20.890	0.010	0.010	0.000	0.000	0.000	0.000
47	A	41	LEU	0	-0.038	-0.017	21.106	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	42	PRO	0	0.105	0.048	16.730	0.018	0.018	0.000	0.000	0.000	0.000
49	A	43	SER	0	-0.081	-0.033	18.943	0.004	0.004	0.000	0.000	0.000	0.000
50	A	44	HIS	0	-0.025	-0.016	19.919	0.002	0.002	0.000	0.000	0.000	0.000
51	A	45	GLY	0	0.033	0.033	21.026	0.021	0.021	0.000	0.000	0.000	0.000
52	A	46	LEU	0	0.031	-0.013	18.981	0.014	0.014	0.000	0.000	0.000	0.000
53	A	47	GLN	0	-0.017	-0.002	15.790	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	48	ARG	1	0.860	0.918	18.359	0.229	0.229	0.000	0.000	0.000	0.000
55	A	49	LEU	0	0.008	0.014	21.759	0.019	0.019	0.000	0.000	0.000	0.000
56	A	50	PRO	0	0.025	-0.002	18.660	0.020	0.020	0.000	0.000	0.000	0.000
57	A	51	LEU	0	0.009	0.031	21.914	0.016	0.016	0.000	0.000	0.000	0.000
58	A	52	LEU	0	0.000	-0.009	23.677	0.016	0.016	0.000	0.000	0.000	0.000
59	A	53	LEU	0	-0.047	-0.019	23.656	0.012	0.012	0.000	0.000	0.000	0.000
60	A	54	SER	0	0.038	-0.005	24.658	0.015	0.015	0.000	0.000	0.000	0.000
61	A	55	ARG	1	0.770	0.866	26.724	0.119	0.119	0.000	0.000	0.000	0.000
62	A	56	LEU	0	-0.050	-0.021	29.444	0.008	0.008	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.818	-0.876	27.732	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.799	0.899	26.380	0.102	0.102	0.000	0.000	0.000	0.000
65	A	59	GLY	0	0.005	0.017	32.399	0.005	0.005	0.000	0.000	0.000	0.000
66	A	60	LEU	0	-0.022	-0.004	30.539	0.003	0.003	0.000	0.000	0.000	0.000
67	A	61	ALA	0	-0.057	-0.024	31.923	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	62	ASN	0	-0.042	-0.026	33.880	0.003	0.003	0.000	0.000	0.000	0.000
69	A	63	PRO	0	0.038	0.008	35.112	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	64	THR	0	0.009	-0.017	36.281	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	65	THR	0	-0.053	-0.024	39.190	0.001	0.001	0.000	0.000	0.000	0.000
72	A	66	ARG	1	0.842	0.881	39.673	0.071	0.071	0.000	0.000	0.000	0.000
73	A	67	GLY	0	0.012	0.012	41.466	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	68	ASN	0	-0.066	-0.031	42.678	0.003	0.003	0.000	0.000	0.000	0.000
75	A	69	GLY	0	0.022	0.011	46.321	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	70	THR	0	-0.021	-0.019	48.176	0.003	0.003	0.000	0.000	0.000	0.000
77	A	71	TRP	0	0.028	0.005	50.544	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	72	ARG	1	0.953	0.995	50.986	0.047	0.047	0.000	0.000	0.000	0.000
79	A	73	ARG	1	0.908	0.939	53.870	0.042	0.042	0.000	0.000	0.000	0.000
80	A	74	ALA	0	0.050	0.024	54.430	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	75	SER	0	0.056	0.037	52.976	0.000	0.000	0.000	0.000	0.000	0.000
82	A	76	PHE	0	-0.045	-0.026	47.621	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	77	LEU	0	0.000	0.004	47.054	0.002	0.002	0.000	0.000	0.000	0.000
84	A	78	SER	0	-0.005	0.007	46.723	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	79	VAL	0	0.013	-0.013	42.754	0.002	0.002	0.000	0.000	0.000	0.000
86	A	80	ASP	-1	-0.768	-0.862	43.238	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.040	-0.001	39.652	0.000	0.000	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.847	-0.881	39.909	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	83	ARG	1	0.884	0.945	36.292	0.069	0.069	0.000	0.000	0.000	0.000
90	A	84	GLY	0	0.049	0.014	35.750	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	85	LEU	0	0.006	0.005	30.976	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	86	GLY	0	0.060	0.027	32.958	0.003	0.003	0.000	0.000	0.000	0.000
93	A	87	PRO	0	0.029	-0.007	31.078	0.005	0.005	0.000	0.000	0.000	0.000
94	A	88	VAL	0	-0.015	-0.005	34.238	0.004	0.004	0.000	0.000	0.000	0.000
95	A	89	VAL	0	0.037	0.028	37.100	0.005	0.005	0.000	0.000	0.000	0.000
96	A	90	MET	0	-0.026	0.001	36.262	0.006	0.006	0.000	0.000	0.000	0.000
97	A	91	MET	0	-0.017	-0.012	36.917	0.002	0.002	0.000	0.000	0.000	0.000
98	A	92	ASP	-1	-0.799	-0.858	39.626	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	93	ALA	0	0.052	0.024	41.743	0.004	0.004	0.000	0.000	0.000	0.000
100	A	94	MET	0	-0.020	0.011	39.168	0.003	0.003	0.000	0.000	0.000	0.000
101	A	95	ARG	1	0.781	0.864	43.444	0.067	0.067	0.000	0.000	0.000	0.000
102	A	96	VAL	0	-0.060	-0.040	45.611	0.004	0.004	0.000	0.000	0.000	0.000
103	A	97	THR	0	0.011	-0.028	45.666	0.002	0.002	0.000	0.000	0.000	0.000
104	A	98	ARG	1	0.850	0.923	46.197	0.069	0.069	0.000	0.000	0.000	0.000
105	A	99	ARG	1	0.893	0.942	48.716	0.054	0.054	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.007	0.019	51.680	0.002	0.002	0.000	0.000	0.000	0.000
107	A	101	LEU	0	0.003	0.016	47.869	0.001	0.001	0.000	0.000	0.000	0.000
108	A	102	LYS	1	0.854	0.924	52.544	0.043	0.043	0.000	0.000	0.000	0.000
109	A	103	GLU	-1	-0.865	-0.921	55.336	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	104	THR	0	-0.046	-0.036	53.521	0.001	0.001	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.017	0.022	54.044	0.000	0.000	0.000	0.000	0.000	0.000
112	A	106	LEU	0	-0.042	-0.028	49.126	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	107	ALA	0	-0.003	0.006	49.303	0.002	0.002	0.000	0.000	0.000	0.000
114	A	108	ILE	0	-0.016	-0.004	44.694	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	109	ALA	0	0.015	0.016	43.593	0.003	0.003	0.000	0.000	0.000	0.000
116	A	110	ALA	0	-0.020	-0.011	42.868	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	111	ILE	0	-0.011	-0.006	39.106	0.003	0.003	0.000	0.000	0.000	0.000
118	A	112	ARG	1	0.892	0.942	39.341	0.056	0.056	0.000	0.000	0.000	0.000
119	A	113	ASN	0	-0.016	-0.016	38.356	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	114	ALA	0	0.037	0.022	36.360	0.001	0.001	0.000	0.000	0.000	0.000
121	A	115	ASN	0	0.004	-0.005	30.734	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	116	HIS	0	0.056	0.039	27.341	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	117	MET	0	0.021	0.033	30.338	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	118	GLY	0	0.022	0.024	27.056	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	119	MET	0	-0.067	-0.029	26.859	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	120	LEU	0	0.049	0.032	28.510	0.006	0.006	0.000	0.000	0.000	0.000
127	A	121	ALA	0	0.024	-0.017	30.661	0.008	0.008	0.000	0.000	0.000	0.000
128	A	122	TYR	0	-0.052	-0.011	31.246	0.003	0.003	0.000	0.000	0.000	0.000
129	A	123	TYR	0	0.038	-0.020	32.156	0.008	0.008	0.000	0.000	0.000	0.000
130	A	124	ALA	0	0.034	0.035	35.587	0.006	0.006	0.000	0.000	0.000	0.000
131	A	125	GLU	-1	-0.798	-0.882	33.443	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	126	ALA	0	-0.034	-0.014	36.859	0.005	0.005	0.000	0.000	0.000	0.000
133	A	127	ALA	0	0.054	0.023	38.712	0.004	0.004	0.000	0.000	0.000	0.000
134	A	128	ALA	0	0.017	0.011	39.884	0.004	0.004	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.782	0.867	35.153	0.108	0.108	0.000	0.000	0.000	0.000
136	A	130	ASP	-1	-0.851	-0.913	41.843	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	131	GLY	0	-0.031	-0.004	44.626	0.004	0.004	0.000	0.000	0.000	0.000
138	A	132	LEU	0	-0.029	-0.024	45.079	0.003	0.003	0.000	0.000	0.000	0.000
139	A	133	ILE	0	0.001	-0.003	44.078	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	134	GLY	0	-0.004	-0.002	41.722	0.002	0.002	0.000	0.000	0.000	0.000
141	A	135	ILE	0	-0.036	-0.019	39.869	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	136	VAL	0	0.000	0.002	36.038	0.002	0.002	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.015	0.002	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	138	SER	0	-0.034	-0.039	32.833	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	139	THR	0	0.045	0.037	33.489	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	140	SER	0	-0.057	-0.040	28.771	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	141	GLU	-1	-0.703	-0.860	27.976	-0.120	-0.120	0.000	0.000	0.000	0.000
148	A	142	ALA	0	-0.004	0.012	29.794	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	143	LEU	0	-0.027	-0.020	24.619	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	144	VAL	0	-0.019	-0.002	26.660	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	145	HIS	0	0.010	0.015	28.020	0.002	0.002	0.000	0.000	0.000	0.000
152	A	146	PRO	0	0.023	-0.003	31.347	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	147	PHE	0	-0.006	0.000	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	148	GLY	0	-0.006	-0.001	34.661	0.004	0.004	0.000	0.000	0.000	0.000
155	A	149	GLY	0	-0.020	-0.002	34.642	0.005	0.005	0.000	0.000	0.000	0.000
156	A	150	THR	0	-0.024	-0.008	29.921	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	151	GLN	0	0.050	0.020	29.598	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	152	ALA	0	0.014	0.000	28.199	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	153	LEU	0	-0.042	-0.028	30.319	0.005	0.005	0.000	0.000	0.000	0.000
160	A	154	ILE	0	-0.015	0.004	32.379	0.004	0.004	0.000	0.000	0.000	0.000
161	A	155	GLY	0	0.084	0.041	30.747	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	156	THR	0	-0.091	-0.074	25.796	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	157	ASN	0	-0.042	-0.035	29.138	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	158	PRO	0	-0.001	0.007	29.194	0.002	0.002	0.000	0.000	0.000	0.000
165	A	159	VAL	0	0.000	0.001	31.893	0.008	0.008	0.000	0.000	0.000	0.000
166	A	160	ALA	0	-0.017	-0.005	33.648	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	161	ILE	0	-0.011	-0.011	35.416	0.007	0.007	0.000	0.000	0.000	0.000
168	A	162	GLY	0	-0.020	0.003	37.819	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	163	ILE	0	-0.009	-0.010	39.481	0.005	0.005	0.000	0.000	0.000	0.000
170	A	164	PRO	0	0.016	0.014	41.958	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	165	ALA	0	-0.003	-0.014	42.551	0.001	0.001	0.000	0.000	0.000	0.000
172	A	166	ALA	0	0.005	-0.002	44.551	0.000	0.000	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.039	0.019	42.633	0.002	0.002	0.000	0.000	0.000	0.000
174	A	168	HIS	0	-0.025	-0.010	36.261	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	169	PRO	0	0.001	0.022	38.026	0.001	0.001	0.000	0.000	0.000	0.000
176	A	170	PHE	0	0.043	0.024	38.027	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	171	VAL	0	-0.038	-0.043	33.822	0.001	0.001	0.000	0.000	0.000	0.000
178	A	172	LEU	0	-0.007	0.000	33.435	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.820	-0.936	30.178	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	174	LEU	0	-0.039	-0.001	29.664	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	175	ALA	0	0.017	0.017	27.434	0.006	0.006	0.000	0.000	0.000	0.000
182	A	176	THR	0	0.005	-0.007	29.421	0.003	0.003	0.000	0.000	0.000	0.000
183	A	177	SER	0	-0.005	-0.002	26.115	0.008	0.008	0.000	0.000	0.000	0.000
184	A	178	ILE	0	-0.063	-0.032	24.421	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	179	VAL	0	-0.024	-0.005	20.224	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	180	SER	0	0.021	0.023	21.704	0.013	0.013	0.000	0.000	0.000	0.000
187	A	181	MET	0	0.146	0.075	20.838	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	182	GLY	0	-0.002	0.013	19.556	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	183	LYS	1	0.912	0.944	16.718	0.316	0.316	0.000	0.000	0.000	0.000
190	A	184	ILE	0	0.038	0.028	15.761	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	185	ASN	0	0.062	0.032	15.389	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	186	ASN	0	-0.076	-0.032	12.465	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	187	HIS	0	-0.034	-0.040	11.354	-0.109	-0.109	0.000	0.000	0.000	0.000
194	A	188	ALA	0	0.031	0.022	10.607	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	189	MET	0	-0.055	-0.019	8.689	0.013	0.013	0.000	0.000	0.000	0.000
196	A	190	ARG	1	0.875	0.931	7.006	1.361	1.361	0.000	0.000	0.000	0.000
197	A	191	GLY	0	0.017	0.012	6.414	-0.212	-0.212	0.000	0.000	0.000	0.000
198	A	192	LEU	0	-0.072	-0.031	6.940	0.009	0.009	0.000	0.000	0.000	0.000
199	A	193	ALA	0	0.056	0.022	9.180	0.072	0.072	0.000	0.000	0.000	0.000
200	A	194	ILE	0	-0.040	-0.019	12.270	-0.052	-0.052	0.000	0.000	0.000	0.000
201	A	195	PRO	0	0.014	-0.003	15.680	0.025	0.025	0.000	0.000	0.000	0.000
202	A	196	PRO	0	0.029	0.025	18.554	0.003	0.003	0.000	0.000	0.000	0.000
203	A	197	GLY	0	0.031	0.009	21.225	0.002	0.002	0.000	0.000	0.000	0.000
204	A	198	TRP	0	-0.035	-0.028	16.916	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	199	ALA	0	0.003	-0.006	21.265	0.000	0.000	0.000	0.000	0.000	0.000
206	A	200	VAL	0	-0.012	0.007	23.280	0.004	0.004	0.000	0.000	0.000	0.000
207	A	201	ASP	-1	-0.754	-0.880	22.437	-0.076	-0.076	0.000	0.000	0.000	0.000
208	A	202	ARG	1	0.940	0.958	20.978	0.073	0.073	0.000	0.000	0.000	0.000
209	A	203	ASP	-1	-0.845	-0.891	25.715	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	204	GLY	0	-0.035	-0.017	27.089	0.004	0.004	0.000	0.000	0.000	0.000
211	A	205	ARG	1	0.762	0.849	25.176	0.047	0.047	0.000	0.000	0.000	0.000
212	A	206	ALA	0	0.009	0.005	24.542	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	207	THR	0	0.014	0.009	19.287	0.005	0.005	0.000	0.000	0.000	0.000
214	A	208	THR	0	0.015	0.003	16.189	0.001	0.001	0.000	0.000	0.000	0.000
215	A	209	ASP	-1	-0.820	-0.909	14.227	-0.202	-0.202	0.000	0.000	0.000	0.000
216	A	210	PRO	0	-0.040	-0.017	12.646	0.018	0.018	0.000	0.000	0.000	0.000
217	A	211	HIS	0	0.020	0.005	10.630	0.033	0.033	0.000	0.000	0.000	0.000
218	A	212	ALA	0	-0.044	-0.024	15.970	0.018	0.018	0.000	0.000	0.000	0.000
219	A	213	ALA	0	0.005	0.002	18.584	0.008	0.008	0.000	0.000	0.000	0.000
220	A	214	GLN	0	-0.057	-0.062	16.295	0.007	0.007	0.000	0.000	0.000	0.000
221	A	215	ALA	0	-0.052	-0.012	20.267	0.007	0.007	0.000	0.000	0.000	0.000
222	A	216	GLY	0	0.016	0.016	22.735	0.014	0.014	0.000	0.000	0.000	0.000
223	A	217	ALA	0	-0.042	-0.011	24.672	0.002	0.002	0.000	0.000	0.000	0.000
224	A	218	ILE	0	-0.047	-0.034	22.924	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	219	ALA	0	0.077	0.043	25.442	0.010	0.010	0.000	0.000	0.000	0.000
226	A	220	PRO	0	0.004	0.004	27.840	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	221	PHE	0	-0.013	-0.014	29.617	0.000	0.000	0.000	0.000	0.000	0.000
228	A	222	GLY	0	-0.005	-0.005	30.544	0.006	0.006	0.000	0.000	0.000	0.000
229	A	223	ASP	-1	-0.863	-0.938	32.797	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	224	ALA	0	0.012	-0.004	34.444	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	225	LYS	1	0.936	0.973	37.434	0.067	0.067	0.000	0.000	0.000	0.000
232	A	226	GLY	0	0.010	0.009	34.440	0.001	0.001	0.000	0.000	0.000	0.000
233	A	227	TYR	0	0.048	0.024	34.864	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	228	GLY	0	0.004	0.010	35.668	0.001	0.001	0.000	0.000	0.000	0.000
235	A	229	LEU	0	-0.016	-0.010	36.165	0.001	0.001	0.000	0.000	0.000	0.000
236	A	230	GLY	0	0.061	0.029	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	231	LEU	0	0.014	0.007	35.815	0.000	0.000	0.000	0.000	0.000	0.000
238	A	232	ALA	0	0.003	-0.005	38.573	0.002	0.002	0.000	0.000	0.000	0.000
239	A	233	ILE	0	-0.034	-0.026	35.480	0.002	0.002	0.000	0.000	0.000	0.000
240	A	234	GLU	-1	-0.766	-0.877	35.323	-0.086	-0.086	0.000	0.000	0.000	0.000
241	A	235	LEU	0	0.000	0.001	38.341	0.002	0.002	0.000	0.000	0.000	0.000
242	A	236	LEU	0	-0.014	-0.008	41.890	0.003	0.003	0.000	0.000	0.000	0.000
243	A	237	VAL	0	-0.018	-0.007	37.583	0.002	0.002	0.000	0.000	0.000	0.000
244	A	238	ALA	0	0.039	0.030	40.670	0.002	0.002	0.000	0.000	0.000	0.000
245	A	239	ALA	0	-0.026	-0.020	42.029	0.002	0.002	0.000	0.000	0.000	0.000
246	A	240	LEU	0	-0.073	-0.025	44.494	0.003	0.003	0.000	0.000	0.000	0.000
247	A	241	ALA	0	-0.003	-0.009	41.712	0.001	0.001	0.000	0.000	0.000	0.000
248	A	242	GLY	0	-0.048	-0.011	43.667	0.002	0.002	0.000	0.000	0.000	0.000
249	A	243	SER	0	-0.070	-0.042	38.794	0.000	0.000	0.000	0.000	0.000	0.000
250	A	244	ASN	0	-0.053	-0.030	37.724	0.002	0.002	0.000	0.000	0.000	0.000
251	A	245	LEU	0	0.006	0.009	38.203	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.044	0.015	32.829	0.001	0.001	0.000	0.000	0.000	0.000
253	A	247	PRO	0	-0.063	-0.043	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	248	ASP	-1	-0.787	-0.878	34.891	-0.061	-0.061	0.000	0.000	0.000	0.000
255	A	249	VAL	0	-0.082	-0.013	31.986	0.001	0.001	0.000	0.000	0.000	0.000
256	A	250	ASN	0	-0.048	-0.026	30.743	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	251	GLY	0	0.017	0.003	30.010	0.001	0.001	0.000	0.000	0.000	0.000
258	A	252	THR	0	-0.112	-0.073	27.119	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	253	LEU	0	-0.077	-0.049	22.595	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	254	ASP	-1	-0.706	-0.833	23.774	-0.105	-0.105	0.000	0.000	0.000	0.000
261	A	255	ASP	-1	-0.825	-0.887	25.145	-0.117	-0.117	0.000	0.000	0.000	0.000
262	A	256	ILE	0	-0.013	-0.013	26.648	0.007	0.007	0.000	0.000	0.000	0.000
263	A	257	HIS	0	0.041	0.029	29.990	0.009	0.009	0.000	0.000	0.000	0.000
264	A	258	PRO	0	0.042	-0.002	32.288	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	259	ALA	0	-0.027	0.004	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	260	ASN	0	-0.040	-0.030	33.997	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	261	LYS	1	0.802	0.911	32.627	0.105	0.105	0.000	0.000	0.000	0.000
268	A	262	GLY	0	0.024	-0.011	35.360	0.004	0.004	0.000	0.000	0.000	0.000
269	A	263	ASP	-1	-0.813	-0.892	35.028	-0.106	-0.106	0.000	0.000	0.000	0.000
270	A	264	LEU	0	-0.025	-0.008	37.876	0.006	0.006	0.000	0.000	0.000	0.000
271	A	265	LEU	0	0.005	-0.005	39.279	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	266	ILE	0	-0.009	0.006	41.530	0.004	0.004	0.000	0.000	0.000	0.000
273	A	267	LEU	0	-0.005	-0.005	42.769	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	268	ILE	0	0.026	-0.011	45.892	0.003	0.003	0.000	0.000	0.000	0.000
275	A	269	ASP	-1	-0.808	-0.870	48.158	-0.056	-0.056	0.000	0.000	0.000	0.000
276	A	270	PRO	0	-0.048	-0.038	48.481	0.002	0.002	0.000	0.000	0.000	0.000
277	A	271	SER	0	-0.077	-0.055	51.271	0.002	0.002	0.000	0.000	0.000	0.000
278	A	272	ALA	0	0.005	0.010	54.208	0.002	0.002	0.000	0.000	0.000	0.000
279	A	273	GLY	0	-0.012	0.000	54.811	0.001	0.001	0.000	0.000	0.000	0.000
280	A	274	ALA	0	-0.008	-0.001	55.769	0.000	0.000	0.000	0.000	0.000	0.000
281	A	275	GLY	0	0.000	0.005	53.441	0.000	0.000	0.000	0.000	0.000	0.000
282	A	276	SER	0	0.020	-0.008	52.789	0.000	0.000	0.000	0.000	0.000	0.000
283	A	277	ILE	0	0.049	0.030	47.180	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	278	PRO	0	0.026	0.003	48.613	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	279	ALA	0	0.012	0.014	49.913	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	280	LEU	0	0.018	0.006	46.140	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	281	ALA	0	-0.015	-0.006	45.203	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	282	ALA	0	0.046	0.028	45.605	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	283	TYR	0	-0.026	-0.011	44.848	0.001	0.001	0.000	0.000	0.000	0.000
290	A	284	LEU	0	0.002	-0.012	41.152	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	285	ASP	-1	-0.828	-0.904	42.372	-0.076	-0.076	0.000	0.000	0.000	0.000
292	A	286	ARG	1	0.928	0.962	43.799	0.052	0.052	0.000	0.000	0.000	0.000
293	A	287	LEU	0	-0.018	-0.012	41.517	0.001	0.001	0.000	0.000	0.000	0.000
294	A	288	ARG	1	0.775	0.864	37.609	0.087	0.087	0.000	0.000	0.000	0.000
295	A	289	LEU	0	-0.021	-0.001	40.069	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	290	SER	0	-0.091	-0.042	42.053	0.004	0.004	0.000	0.000	0.000	0.000
297	A	291	ARG	1	0.956	0.962	41.590	0.051	0.051	0.000	0.000	0.000	0.000
298	A	292	PRO	0	0.016	0.026	37.143	0.000	0.000	0.000	0.000	0.000	0.000
299	A	293	LEU	0	-0.034	-0.025	34.432	0.004	0.004	0.000	0.000	0.000	0.000
300	A	294	ASP	-1	-0.773	-0.883	32.318	-0.089	-0.089	0.000	0.000	0.000	0.000
301	A	295	PRO	0	-0.024	-0.016	35.752	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	296	THR	0	-0.038	-0.014	31.322	0.001	0.001	0.000	0.000	0.000	0.000
303	A	297	GLN	0	-0.129	-0.072	29.202	-0.017	-0.017	0.000	0.000	0.000	0.000
304	A	298	PRO	0	0.009	-0.001	33.109	0.003	0.003	0.000	0.000	0.000	0.000
305	A	299	VAL	0	0.013	0.022	34.864	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.000	-0.002	33.574	0.000	0.000	0.000	0.000	0.000	0.000
307	A	301	ILE	0	-0.024	-0.008	35.626	0.002	0.002	0.000	0.000	0.000	0.000
308	A	302	PRO	0	-0.009	-0.005	33.666	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	303	GLY	0	0.109	0.059	32.608	0.005	0.005	0.000	0.000	0.000	0.000
310	A	304	ASP	-1	-0.796	-0.856	32.036	-0.111	-0.111	0.000	0.000	0.000	0.000
311	A	305	GLY	0	0.048	0.017	29.146	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	306	ALA	0	-0.027	-0.012	27.410	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.847	0.897	27.940	0.101	0.101	0.000	0.000	0.000	0.000
314	A	308	ALA	0	0.016	0.013	28.531	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	309	ARG	1	0.894	0.930	22.556	0.210	0.210	0.000	0.000	0.000	0.000
316	A	310	ARG	1	0.865	0.913	24.683	0.146	0.146	0.000	0.000	0.000	0.000
317	A	311	ALA	0	-0.024	-0.011	26.638	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	312	ALA	0	0.032	0.016	23.570	0.001	0.001	0.000	0.000	0.000	0.000
319	A	313	ALA	0	0.043	0.033	21.867	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	314	ALA	0	-0.044	-0.031	22.810	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	315	LYS	1	0.903	0.967	25.656	0.136	0.136	0.000	0.000	0.000	0.000
322	A	316	THR	0	-0.037	-0.031	20.826	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	317	GLY	0	-0.012	0.003	19.782	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	318	ILE	0	0.004	-0.003	17.579	0.002	0.002	0.000	0.000	0.000	0.000
325	A	319	GLU	-1	-0.843	-0.902	12.427	-0.623	-0.623	0.000	0.000	0.000	0.000
326	A	320	LEU	0	-0.028	-0.008	13.733	0.021	0.021	0.000	0.000	0.000	0.000
327	A	321	PRO	0	0.069	0.003	9.362	-0.073	-0.073	0.000	0.000	0.000	0.000
328	A	322	GLN	0	-0.037	-0.022	8.227	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	323	PRO	0	0.021	0.016	8.037	0.189	0.189	0.000	0.000	0.000	0.000
330	A	324	LEU	0	-0.023	0.001	10.900	0.130	0.130	0.000	0.000	0.000	0.000
331	A	325	PHE	0	0.019	-0.001	13.423	0.092	0.092	0.000	0.000	0.000	0.000
332	A	326	ASP	-1	-0.744	-0.839	11.424	-0.456	-0.456	0.000	0.000	0.000	0.000
333	A	327	HIS	0	0.001	0.007	14.672	0.069	0.069	0.000	0.000	0.000	0.000
334	A	328	LEU	0	-0.004	-0.019	16.635	0.042	0.042	0.000	0.000	0.000	0.000
335	A	329	THR	0	-0.003	-0.020	17.425	0.036	0.036	0.000	0.000	0.000	0.000
336	A	330	ALA	0	-0.035	-0.018	18.172	0.029	0.029	0.000	0.000	0.000	0.000
337	A	331	LEU	0	-0.040	-0.016	20.058	0.023	0.023	0.000	0.000	0.000	0.000
338	A	332	GLU	-1	-0.983	-0.989	22.283	-0.154	-0.154	0.000	0.000	0.000	0.000
339	A	333	ALA	0	-0.008	0.007	22.921	0.020	0.020	0.000	0.000	0.000	0.000

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