FMO DATABASE

FMODB ID: R8128

Calculation Name: 4GUZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GUZ

Chain ID: A

ChEMBL ID:

UniProt ID: B1ME52

Base Structure: X-ray

Registration Date: 2023-09-20

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4054462.080337
FMO2-HF: Nuclear repulsion	3944588.799249
FMO2-HF: Total energy	-109873.281088
FMO2-MP2: Total energy	-110199.122232

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:VAL)

Summations of interaction energy for fragment #1(A:-5:VAL)

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.
-2.652	-0.464	0.234	-1.087	-1.334	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.011

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	ARG	1	0.975	0.993	2.915	-2.026	0.089	0.235	-1.083	-1.266	-0.004
4	A	-2	GLY	0	0.055	0.030	5.333	0.495	0.568	-0.001	-0.004	-0.068	0.000
5	A	-1	SER	0	0.016	-0.010	7.093	0.067	0.067	0.000	0.000	0.000	0.000
6	A	0	HIS	0	-0.025	-0.016	8.873	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.015	0.011	12.102	0.065	0.065	0.000	0.000	0.000	0.000
8	A	2	TRP	0	0.069	0.019	15.230	0.037	0.037	0.000	0.000	0.000	0.000
9	A	3	ASN	0	-0.033	-0.018	15.573	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	4	GLY	0	0.071	0.032	16.030	0.020	0.020	0.000	0.000	0.000	0.000
11	A	5	ASP	-1	-0.936	-0.973	12.016	-0.683	-0.683	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.970	-0.977	15.658	-0.350	-0.350	0.000	0.000	0.000	0.000
13	A	7	LEU	0	-0.001	0.016	18.158	0.038	0.038	0.000	0.000	0.000	0.000
14	A	8	GLN	0	-0.026	-0.014	20.588	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	9	LEU	0	-0.009	-0.016	21.058	0.016	0.016	0.000	0.000	0.000	0.000
16	A	10	ASP	-1	-0.836	-0.923	23.548	-0.199	-0.199	0.000	0.000	0.000	0.000
17	A	11	GLU	-1	-0.857	-0.925	26.351	-0.159	-0.159	0.000	0.000	0.000	0.000
18	A	12	TYR	0	0.025	-0.019	26.272	0.010	0.010	0.000	0.000	0.000	0.000
19	A	13	LEU	0	-0.033	-0.025	25.682	0.010	0.010	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.020	0.020	29.376	0.010	0.010	0.000	0.000	0.000	0.000
21	A	15	PHE	0	-0.032	-0.011	31.618	0.009	0.009	0.000	0.000	0.000	0.000
22	A	16	ILE	0	-0.075	-0.025	30.147	0.007	0.007	0.000	0.000	0.000	0.000
23	A	17	GLY	0	0.006	0.008	33.551	0.005	0.005	0.000	0.000	0.000	0.000
24	A	18	PHE	0	-0.078	-0.039	28.800	0.002	0.002	0.000	0.000	0.000	0.000
25	A	19	ASP	-1	-0.924	-0.963	31.895	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	20	GLY	0	0.011	-0.005	31.968	0.003	0.003	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.877	-0.949	27.767	-0.154	-0.154	0.000	0.000	0.000	0.000
28	A	22	ARG	1	0.898	0.938	23.912	0.201	0.201	0.000	0.000	0.000	0.000
29	A	23	SER	0	-0.019	-0.009	23.860	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	24	PRO	0	0.007	0.014	20.880	0.014	0.014	0.000	0.000	0.000	0.000
31	A	25	THR	0	-0.017	-0.013	24.040	0.012	0.012	0.000	0.000	0.000	0.000
32	A	26	LEU	0	0.041	0.006	27.565	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	27	GLU	-1	-0.886	-0.952	30.701	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	28	THR	0	-0.046	-0.011	26.806	0.006	0.006	0.000	0.000	0.000	0.000
35	A	29	LEU	0	0.014	0.004	27.237	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	30	ARG	1	0.911	0.955	29.658	0.089	0.089	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.881	0.956	30.794	0.126	0.126	0.000	0.000	0.000	0.000
38	A	32	LEU	0	-0.016	0.003	26.401	0.000	0.000	0.000	0.000	0.000	0.000
39	A	33	GLN	0	0.028	0.004	30.696	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.874	0.927	32.489	0.082	0.082	0.000	0.000	0.000	0.000
41	A	35	GLY	0	0.040	0.026	34.256	0.004	0.004	0.000	0.000	0.000	0.000
42	A	36	HIS	0	0.013	-0.002	29.639	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	37	VAL	0	-0.040	-0.025	33.026	0.002	0.002	0.000	0.000	0.000	0.000
44	A	38	LEU	0	-0.046	-0.010	35.949	0.004	0.004	0.000	0.000	0.000	0.000
45	A	39	ASN	0	-0.052	-0.019	35.393	0.007	0.007	0.000	0.000	0.000	0.000
46	A	40	ILE	0	-0.067	-0.022	31.308	0.000	0.000	0.000	0.000	0.000	0.000
47	A	41	LYS	1	0.951	1.001	34.841	0.096	0.096	0.000	0.000	0.000	0.000
48	A	42	TRP	0	-0.021	-0.016	35.988	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	43	GLU	-1	-0.750	-0.857	37.503	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	44	ASN	0	0.010	0.001	37.380	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	45	LEU	0	0.031	0.009	38.969	0.003	0.003	0.000	0.000	0.000	0.000
52	A	46	ASP	-1	-0.803	-0.878	34.981	-0.091	-0.091	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.011	0.008	37.380	0.002	0.002	0.000	0.000	0.000	0.000
54	A	48	VAL	0	-0.036	-0.007	38.688	0.004	0.004	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.040	-0.024	41.027	0.004	0.004	0.000	0.000	0.000	0.000
56	A	50	HIS	0	-0.005	-0.007	37.747	0.004	0.004	0.000	0.000	0.000	0.000
57	A	51	LYS	1	0.786	0.917	38.521	0.056	0.056	0.000	0.000	0.000	0.000
58	A	52	HIS	0	-0.003	-0.012	30.361	0.003	0.003	0.000	0.000	0.000	0.000
59	A	53	VAL	0	0.035	0.015	30.985	0.000	0.000	0.000	0.000	0.000	0.000
60	A	54	ALA	0	-0.035	0.003	28.091	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	55	LEU	0	-0.003	-0.024	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	56	ASP	-1	-0.911	-0.949	22.440	-0.198	-0.198	0.000	0.000	0.000	0.000
63	A	57	ILE	0	0.055	0.025	20.603	0.012	0.012	0.000	0.000	0.000	0.000
64	A	58	PRO	0	-0.030	-0.018	21.069	0.015	0.015	0.000	0.000	0.000	0.000
65	A	59	ALA	0	0.023	0.016	23.778	0.014	0.014	0.000	0.000	0.000	0.000
66	A	60	VAL	0	-0.003	0.001	26.091	0.012	0.012	0.000	0.000	0.000	0.000
67	A	61	GLN	0	0.016	0.000	22.289	0.011	0.011	0.000	0.000	0.000	0.000
68	A	62	ALA	0	-0.038	-0.020	27.492	0.007	0.007	0.000	0.000	0.000	0.000
69	A	63	LYS	1	0.818	0.910	29.327	0.114	0.114	0.000	0.000	0.000	0.000
70	A	64	LEU	0	-0.019	-0.011	30.097	0.006	0.006	0.000	0.000	0.000	0.000
71	A	65	LEU	0	-0.017	0.002	27.818	0.002	0.002	0.000	0.000	0.000	0.000
72	A	66	ARG	1	0.824	0.916	26.026	0.175	0.175	0.000	0.000	0.000	0.000
73	A	67	SER	0	-0.044	-0.027	33.212	0.007	0.007	0.000	0.000	0.000	0.000
74	A	68	PRO	0	0.014	0.033	36.151	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	69	ARG	1	0.779	0.847	36.025	0.092	0.092	0.000	0.000	0.000	0.000
76	A	70	GLY	0	0.041	-0.004	35.857	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	71	GLY	0	-0.007	-0.006	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	72	TYR	0	0.036	-0.002	32.281	0.006	0.006	0.000	0.000	0.000	0.000
79	A	73	CYS	0	0.005	0.005	31.804	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	74	TYR	0	-0.015	-0.051	28.726	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	75	GLU	-1	-0.798	-0.882	27.841	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	76	HIS	0	0.001	0.025	28.123	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	77	VAL	0	-0.001	-0.004	25.682	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	78	ALA	0	-0.014	0.001	23.878	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	79	LEU	0	0.018	0.008	23.300	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	80	PHE	0	0.010	-0.003	24.437	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.030	0.011	22.612	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	82	ALA	0	-0.007	-0.003	19.738	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	83	VAL	0	0.003	-0.004	19.995	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	84	LEU	0	-0.022	-0.008	21.688	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	85	GLN	0	-0.026	-0.010	14.587	0.008	0.008	0.000	0.000	0.000	0.000
92	A	86	ARG	1	0.867	0.917	16.819	0.335	0.335	0.000	0.000	0.000	0.000
93	A	87	LEU	0	-0.056	-0.020	18.427	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	88	GLY	0	0.000	0.012	17.720	0.012	0.012	0.000	0.000	0.000	0.000
95	A	89	PHE	0	-0.024	-0.015	18.673	0.021	0.021	0.000	0.000	0.000	0.000
96	A	90	ASP	-1	-0.893	-0.933	19.626	-0.191	-0.191	0.000	0.000	0.000	0.000
97	A	91	PHE	0	-0.030	-0.028	19.052	0.023	0.023	0.000	0.000	0.000	0.000
98	A	92	TYR	0	-0.054	-0.047	20.723	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	93	GLY	0	0.061	0.039	22.851	0.005	0.005	0.000	0.000	0.000	0.000
100	A	94	ILE	0	0.014	0.019	24.881	0.007	0.007	0.000	0.000	0.000	0.000
101	A	95	GLN	0	0.071	0.049	28.237	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	96	GLY	0	0.003	0.004	31.113	0.005	0.005	0.000	0.000	0.000	0.000
103	A	97	ARG	1	0.860	0.927	34.797	0.048	0.048	0.000	0.000	0.000	0.000
104	A	98	VAL	0	0.045	0.017	37.995	0.001	0.001	0.000	0.000	0.000	0.000
105	A	99	GLN	0	-0.067	-0.055	40.317	0.001	0.001	0.000	0.000	0.000	0.000
106	A	100	MET	0	0.000	0.001	43.785	0.001	0.001	0.000	0.000	0.000	0.000
107	A	101	GLY	0	0.020	0.017	45.969	0.002	0.002	0.000	0.000	0.000	0.000
108	A	102	ALA	0	-0.069	-0.020	47.039	0.002	0.002	0.000	0.000	0.000	0.000
109	A	103	THR	0	0.038	0.006	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	104	THR	0	-0.032	-0.006	46.789	0.000	0.000	0.000	0.000	0.000	0.000
111	A	105	ILE	0	0.015	0.011	41.385	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	106	ARG	1	0.937	0.992	41.293	0.042	0.042	0.000	0.000	0.000	0.000
113	A	107	PRO	0	0.030	-0.004	37.540	0.000	0.000	0.000	0.000	0.000	0.000
114	A	108	ALA	0	-0.024	-0.020	33.746	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	109	THR	0	-0.057	-0.034	33.397	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	110	HIS	0	0.012	-0.008	34.042	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	111	GLY	0	0.037	0.028	29.760	0.000	0.000	0.000	0.000	0.000	0.000
118	A	112	MET	0	-0.067	-0.018	29.516	0.002	0.002	0.000	0.000	0.000	0.000
119	A	113	LEU	0	0.014	0.007	23.939	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	114	VAL	0	-0.003	0.010	26.304	0.009	0.009	0.000	0.000	0.000	0.000
121	A	115	VAL	0	0.022	0.006	25.076	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	116	ARG	1	0.897	0.952	21.484	0.150	0.150	0.000	0.000	0.000	0.000
123	A	117	LEU	0	-0.013	-0.007	25.053	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	118	ALA	0	0.012	0.007	26.794	0.009	0.009	0.000	0.000	0.000	0.000
125	A	119	ALA	0	-0.024	-0.009	28.319	0.000	0.000	0.000	0.000	0.000	0.000
126	A	120	GLU	-1	-0.829	-0.887	30.344	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	121	GLN	0	0.035	0.025	28.395	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	122	TRP	0	0.010	0.004	29.685	0.009	0.009	0.000	0.000	0.000	0.000
129	A	123	LEU	0	0.017	0.009	29.950	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	124	CYS	0	0.004	0.000	29.075	0.001	0.001	0.000	0.000	0.000	0.000
131	A	125	ASP	-1	-0.781	-0.871	30.686	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	126	VAL	0	0.046	0.007	29.504	0.005	0.005	0.000	0.000	0.000	0.000
133	A	127	GLY	0	0.035	0.019	32.801	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	128	PHE	0	-0.008	-0.011	33.679	0.003	0.003	0.000	0.000	0.000	0.000
135	A	129	GLY	0	0.037	0.025	37.048	0.004	0.004	0.000	0.000	0.000	0.000
136	A	130	THR	0	0.002	0.001	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	131	SER	0	-0.026	-0.025	35.892	0.003	0.003	0.000	0.000	0.000	0.000
138	A	132	PRO	0	0.003	0.010	36.835	0.001	0.001	0.000	0.000	0.000	0.000
139	A	133	LEU	0	0.017	-0.012	37.067	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	134	ALA	0	-0.005	-0.005	35.952	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	135	PRO	0	-0.031	-0.008	32.058	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	ILE	0	-0.003	0.001	34.112	0.005	0.005	0.000	0.000	0.000	0.000
143	A	137	ARG	1	0.799	0.885	34.623	0.068	0.068	0.000	0.000	0.000	0.000
144	A	138	LEU	0	-0.001	-0.009	32.103	0.004	0.004	0.000	0.000	0.000	0.000
145	A	139	VAL	0	-0.006	-0.003	35.310	0.001	0.001	0.000	0.000	0.000	0.000
146	A	140	ASP	-1	-0.842	-0.932	38.429	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	141	GLU	-1	-0.909	-0.966	40.725	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	142	ALA	0	0.021	0.024	42.035	0.000	0.000	0.000	0.000	0.000	0.000
149	A	143	VAL	0	0.002	0.014	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	144	VAL	0	-0.023	-0.028	40.704	0.000	0.000	0.000	0.000	0.000	0.000
151	A	145	ALA	0	0.006	0.012	44.051	0.000	0.000	0.000	0.000	0.000	0.000
152	A	146	ASP	-1	-0.818	-0.914	40.671	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	147	GLU	-1	-0.843	-0.908	43.336	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	148	SER	0	-0.046	-0.047	45.763	0.002	0.002	0.000	0.000	0.000	0.000
155	A	149	TRP	0	-0.023	0.004	44.681	0.003	0.003	0.000	0.000	0.000	0.000
156	A	150	THR	0	-0.040	-0.030	46.235	0.001	0.001	0.000	0.000	0.000	0.000
157	A	151	TYR	0	0.002	0.001	42.020	0.001	0.001	0.000	0.000	0.000	0.000
158	A	152	ARG	1	0.829	0.919	44.361	0.042	0.042	0.000	0.000	0.000	0.000
159	A	153	LEU	0	-0.017	0.006	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	154	ARG	1	0.937	0.958	41.817	0.039	0.039	0.000	0.000	0.000	0.000
161	A	155	ARG	1	0.802	0.888	35.839	0.046	0.046	0.000	0.000	0.000	0.000
162	A	156	GLY	0	-0.019	-0.024	40.788	0.003	0.003	0.000	0.000	0.000	0.000
163	A	157	GLU	-1	-0.853	-0.895	40.977	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	158	VAL	0	-0.066	-0.034	38.723	0.001	0.001	0.000	0.000	0.000	0.000
165	A	159	THR	0	-0.022	-0.017	39.862	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	160	PRO	0	-0.019	-0.025	41.870	0.000	0.000	0.000	0.000	0.000	0.000
167	A	161	GLY	0	-0.012	-0.002	41.277	0.000	0.000	0.000	0.000	0.000	0.000
168	A	162	ALA	0	-0.064	-0.018	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	163	ASP	-1	-0.802	-0.873	36.565	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	164	GLY	0	0.015	-0.005	36.058	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	165	TRP	0	0.006	-0.009	34.377	0.002	0.002	0.000	0.000	0.000	0.000
172	A	166	THR	0	-0.040	-0.027	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	167	LEU	0	0.024	0.022	38.173	0.001	0.001	0.000	0.000	0.000	0.000
174	A	168	SER	0	-0.041	-0.038	41.004	0.002	0.002	0.000	0.000	0.000	0.000
175	A	169	GLU	-1	-0.814	-0.888	44.449	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	170	ALA	0	0.034	0.002	46.192	0.002	0.002	0.000	0.000	0.000	0.000
177	A	171	ALA	0	-0.015	0.001	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	172	GLY	0	0.093	0.047	52.355	0.000	0.000	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.796	-0.866	50.463	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	174	GLY	0	0.031	0.005	51.533	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	175	SER	0	-0.076	-0.021	52.308	0.001	0.001	0.000	0.000	0.000	0.000
182	A	176	GLU	-1	-0.948	-0.972	55.145	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	177	PRO	0	-0.030	-0.018	54.816	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	178	GLY	0	-0.004	0.001	53.682	0.001	0.001	0.000	0.000	0.000	0.000
185	A	179	TRP	0	-0.051	-0.033	47.529	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	180	LEU	0	0.033	0.029	47.839	0.002	0.002	0.000	0.000	0.000	0.000
187	A	181	SER	0	-0.028	-0.008	44.727	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	182	ARG	1	0.863	0.907	40.538	0.065	0.065	0.000	0.000	0.000	0.000
189	A	183	HIS	0	-0.018	-0.033	36.668	0.003	0.003	0.000	0.000	0.000	0.000
190	A	184	THR	0	-0.012	0.005	39.106	0.000	0.000	0.000	0.000	0.000	0.000
191	A	185	PHE	0	0.025	0.012	33.315	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	186	VAL	0	0.033	0.008	31.891	0.004	0.004	0.000	0.000	0.000	0.000
193	A	187	LEU	0	-0.028	-0.020	29.282	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	188	GLU	-1	-0.913	-0.946	26.914	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	189	PRO	0	-0.026	-0.016	22.993	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	190	GLN	0	-0.058	-0.015	24.672	0.008	0.008	0.000	0.000	0.000	0.000
197	A	191	TYR	0	-0.002	-0.020	19.551	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	192	PRO	0	0.024	0.002	19.344	0.016	0.016	0.000	0.000	0.000	0.000
199	A	193	ILE	0	-0.034	-0.025	21.115	0.006	0.006	0.000	0.000	0.000	0.000
200	A	194	ASP	-1	-0.786	-0.889	22.902	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	195	TYR	0	-0.039	-0.034	24.679	0.005	0.005	0.000	0.000	0.000	0.000
202	A	196	ARG	1	0.928	0.974	20.100	0.191	0.191	0.000	0.000	0.000	0.000
203	A	197	ALA	0	-0.006	0.007	27.137	0.008	0.008	0.000	0.000	0.000	0.000
204	A	198	ALA	0	-0.003	0.002	29.250	0.008	0.008	0.000	0.000	0.000	0.000
205	A	199	SER	0	0.034	0.017	30.178	0.008	0.008	0.000	0.000	0.000	0.000
206	A	200	TYR	0	0.009	0.026	31.315	0.006	0.006	0.000	0.000	0.000	0.000
207	A	201	PHE	0	0.006	0.002	33.016	0.006	0.006	0.000	0.000	0.000	0.000
208	A	202	VAL	0	0.000	-0.011	34.826	0.004	0.004	0.000	0.000	0.000	0.000
209	A	203	ALA	0	0.025	0.022	35.004	0.003	0.003	0.000	0.000	0.000	0.000
210	A	204	SER	0	-0.007	-0.014	36.754	0.004	0.004	0.000	0.000	0.000	0.000
211	A	205	SER	0	-0.027	-0.003	38.806	0.005	0.005	0.000	0.000	0.000	0.000
212	A	206	PRO	0	0.016	0.012	40.627	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	207	HIS	0	-0.037	-0.020	42.683	0.001	0.001	0.000	0.000	0.000	0.000
214	A	208	SER	0	-0.064	-0.031	39.277	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	209	PRO	0	0.024	0.004	41.721	0.001	0.001	0.000	0.000	0.000	0.000
216	A	210	PHE	0	-0.016	-0.011	38.352	0.000	0.000	0.000	0.000	0.000	0.000
217	A	211	SER	0	0.044	0.028	40.522	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	212	THR	0	-0.028	-0.026	41.444	0.000	0.000	0.000	0.000	0.000	0.000
219	A	213	ARG	1	0.971	0.992	44.998	0.044	0.044	0.000	0.000	0.000	0.000
220	A	214	ALA	0	0.019	0.021	44.242	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	215	PHE	0	-0.006	0.000	42.124	0.002	0.002	0.000	0.000	0.000	0.000
222	A	216	VAL	0	-0.019	-0.004	41.999	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	217	GLN	0	-0.027	-0.012	40.633	0.005	0.005	0.000	0.000	0.000	0.000
224	A	218	GLN	0	0.010	0.001	41.501	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	219	ILE	0	0.007	0.017	40.524	0.004	0.004	0.000	0.000	0.000	0.000
226	A	220	SER	0	-0.004	-0.002	42.308	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	221	PRO	0	-0.001	-0.018	43.535	0.001	0.001	0.000	0.000	0.000	0.000
228	A	222	ASP	-1	-0.798	-0.879	45.430	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	223	HIS	1	0.832	0.910	47.585	0.054	0.054	0.000	0.000	0.000	0.000
230	A	224	ALA	0	0.027	0.020	46.212	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	225	TYR	0	-0.017	0.007	46.349	0.003	0.003	0.000	0.000	0.000	0.000
232	A	226	ILE	0	0.012	-0.004	45.248	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	227	LEU	0	-0.030	0.001	46.438	0.003	0.003	0.000	0.000	0.000	0.000
234	A	228	ASP	-1	-0.905	-0.961	46.767	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	229	HIS	0	0.019	-0.011	47.873	0.001	0.001	0.000	0.000	0.000	0.000
236	A	230	ARG	1	0.886	0.931	49.432	0.037	0.037	0.000	0.000	0.000	0.000
237	A	231	GLU	-1	-0.887	-0.933	52.071	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	232	LEU	0	-0.014	-0.008	50.228	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	233	HIS	0	0.030	0.005	50.305	0.002	0.002	0.000	0.000	0.000	0.000
240	A	234	GLU	-1	-0.896	-0.953	50.729	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	235	ILE	0	-0.024	-0.028	48.241	0.002	0.002	0.000	0.000	0.000	0.000
242	A	236	GLN	0	-0.037	-0.014	51.047	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	237	PRO	0	0.017	0.021	49.022	0.002	0.002	0.000	0.000	0.000	0.000
244	A	238	GLY	0	-0.004	-0.010	51.407	0.000	0.000	0.000	0.000	0.000	0.000
245	A	239	VAL	0	-0.094	-0.050	54.112	0.002	0.002	0.000	0.000	0.000	0.000
246	A	240	GLY	0	0.035	0.018	54.996	0.002	0.002	0.000	0.000	0.000	0.000
247	A	241	ARG	1	0.793	0.871	49.142	0.045	0.045	0.000	0.000	0.000	0.000
248	A	242	LYS	1	0.914	0.974	55.274	0.042	0.042	0.000	0.000	0.000	0.000
249	A	243	THR	0	0.002	0.000	54.441	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	244	ARG	1	0.947	0.977	55.938	0.043	0.043	0.000	0.000	0.000	0.000
251	A	245	GLN	0	-0.034	-0.006	55.842	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	246	LEU	0	-0.051	-0.011	52.339	0.001	0.001	0.000	0.000	0.000	0.000
253	A	247	THR	0	-0.012	-0.022	56.104	0.000	0.000	0.000	0.000	0.000	0.000
254	A	248	PRO	0	0.033	-0.001	53.757	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	249	ALA	0	0.048	0.014	53.079	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	250	GLU	-1	-0.861	-0.927	53.909	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	251	VAL	0	0.011	0.021	49.199	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	252	LEU	0	0.024	0.009	48.318	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	253	ALA	0	-0.045	-0.010	49.374	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	254	THR	0	0.035	0.008	49.495	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	255	LEU	0	-0.025	-0.013	44.530	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	256	ARG	1	0.966	1.011	45.730	0.052	0.052	0.000	0.000	0.000	0.000
263	A	257	GLU	-1	-0.991	-1.009	46.927	-0.052	-0.052	0.000	0.000	0.000	0.000
264	A	258	ILE	0	-0.035	-0.006	47.472	0.000	0.000	0.000	0.000	0.000	0.000
265	A	259	PHE	0	-0.025	-0.024	43.397	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	260	GLY	0	0.014	0.021	42.647	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	261	ILE	0	-0.082	-0.059	40.525	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	262	GLU	-1	-0.957	-0.993	42.009	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	263	LEU	0	-0.015	-0.003	40.927	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	264	GLY	0	0.059	0.031	41.840	0.001	0.001	0.000	0.000	0.000	0.000
271	A	265	ALA	0	0.009	-0.009	42.877	0.002	0.002	0.000	0.000	0.000	0.000
272	A	266	ASP	-1	-0.862	-0.930	43.816	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	267	ASP	-1	-0.880	-0.945	40.908	-0.069	-0.069	0.000	0.000	0.000	0.000
274	A	268	SER	0	-0.047	-0.030	44.132	0.002	0.002	0.000	0.000	0.000	0.000
275	A	269	THR	0	-0.044	-0.028	47.093	0.003	0.003	0.000	0.000	0.000	0.000
276	A	270	LEU	0	0.023	0.021	44.022	0.002	0.002	0.000	0.000	0.000	0.000
277	A	271	LEU	0	0.013	-0.005	45.293	0.001	0.001	0.000	0.000	0.000	0.000
278	A	272	LEU	0	-0.022	-0.020	47.678	0.002	0.002	0.000	0.000	0.000	0.000
279	A	273	GLU	-1	-0.948	-0.962	50.432	-0.039	-0.039	0.000	0.000	0.000	0.000
280	A	274	ARG	1	0.872	0.940	44.167	0.051	0.051	0.000	0.000	0.000	0.000
281	A	275	LEU	0	-0.076	-0.034	49.123	0.001	0.001	0.000	0.000	0.000	0.000
282	A	276	ALA	0	-0.044	-0.034	52.093	0.001	0.001	0.000	0.000	0.000	0.000
283	A	277	GLU	-1	-0.951	-0.960	50.782	-0.038	-0.038	0.000	0.000	0.000	0.000
284	A	278	GLN	0	-0.069	-0.021	53.799	0.000	0.000	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

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