FMO DATABASE

FMODB ID: 76QGK

Calculation Name: 4MOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MOZ

Chain ID: A

ChEMBL ID:

UniProt ID: C7N7V8

Base Structure: X-ray

Registration Date: 2023-09-23

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4560201.802218
FMO2-HF: Nuclear repulsion	4441044.091436
FMO2-HF: Total energy	-119157.710782
FMO2-MP2: Total energy	-119504.815648

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-16.667	-1.539	9.413	-9.512	-15.026	-0.062

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.016

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	4	ILE	0	-0.038	-0.001	3.802	-1.411	1.763	-0.024	-1.637	-1.512	0.007
4	A	5	THR	0	-0.045	-0.046	5.974	-0.203	-0.203	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.872	0.894	9.738	0.243	0.243	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.908	-0.949	12.451	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.050	-0.013	6.838	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.013	0.008	10.174	0.006	0.006	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.908	0.948	11.602	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.006	0.011	14.172	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.009	0.016	16.903	0.027	0.027	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.018	-0.035	19.490	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.821	-0.893	22.194	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.029	0.008	19.434	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.022	0.018	22.719	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.030	-0.034	24.459	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.941	-0.970	25.089	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.060	0.042	23.694	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.940	0.970	18.254	0.067	0.067	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.860	-0.944	19.063	-0.165	-0.165	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.041	0.029	18.725	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.011	-0.020	15.244	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.045	-0.018	13.694	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.856	-0.910	13.968	-0.327	-0.327	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.019	-0.025	14.934	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.032	0.017	8.747	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.083	-0.020	9.036	-0.148	-0.148	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.902	0.956	10.446	0.157	0.157	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.009	-0.003	11.554	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.070	-0.044	6.742	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.008	0.003	6.435	-0.520	-0.520	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.010	-0.006	7.349	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.026	-0.032	2.302	-1.144	-0.192	0.755	-0.432	-1.275	0.000
34	A	35	GLY	0	-0.012	-0.007	2.839	-1.615	0.126	0.331	-0.930	-1.142	-0.011
35	A	36	ARG	1	0.762	0.863	2.319	0.932	1.608	4.978	-1.390	-4.264	-0.003
36	A	37	LEU	0	-0.005	0.000	5.346	-0.045	-0.057	-0.001	0.000	0.014	0.000
37	A	38	MET	0	-0.024	0.026	8.407	0.091	0.091	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.017	-0.016	9.862	0.040	0.040	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.041	0.009	13.569	0.034	0.034	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.035	-0.027	16.457	0.019	0.019	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.035	-0.017	19.529	0.018	0.018	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.829	-0.921	22.758	-0.173	-0.173	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.039	0.001	24.071	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.906	0.980	26.907	0.129	0.129	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.010	0.006	29.491	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.783	-0.881	27.018	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.148	-0.105	26.760	0.011	0.011	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.008	-0.003	31.426	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.021	-0.007	32.076	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.008	0.003	33.213	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.760	-0.854	27.253	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.019	-0.018	26.509	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.009	0.001	30.604	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.017	0.012	33.880	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.952	-0.980	34.244	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.014	-0.007	31.691	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.093	-0.024	29.158	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.814	-0.883	28.779	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.013	-0.005	30.639	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.045	-0.050	29.196	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.743	-0.867	27.323	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.098	-0.058	29.501	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.875	-0.927	31.763	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.030	-0.038	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.803	-0.875	27.693	-0.143	-0.143	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.038	-0.002	26.084	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.024	-0.028	23.507	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.010	-0.004	22.240	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.876	0.943	22.737	0.126	0.126	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.005	-0.001	19.084	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.048	-0.032	18.039	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.965	-0.970	17.886	-0.267	-0.267	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.030	-0.013	19.293	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.013	-0.001	17.134	0.006	0.006	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.038	-0.019	10.490	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	77	CYS	0	0.011	-0.007	12.108	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.026	0.031	10.623	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.007	-0.010	11.225	0.066	0.066	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.005	0.020	14.675	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.006	-0.005	18.056	0.017	0.017	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.040	0.020	19.912	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.003	-0.015	23.692	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.996	1.011	27.033	0.116	0.116	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.042	-0.024	28.377	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.006	-0.003	26.271	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.059	0.029	23.182	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.016	-0.016	26.901	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.832	0.923	30.100	0.107	0.107	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.044	0.023	27.752	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.025	0.016	25.954	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.050	-0.019	26.616	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.927	-0.957	28.967	-0.126	-0.126	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.072	-0.051	23.719	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.049	0.035	23.589	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.058	-0.026	19.874	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.071	0.034	17.965	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.034	-0.002	13.463	0.082	0.082	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.005	-0.026	17.210	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.013	0.002	16.581	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.026	0.004	19.614	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.803	0.910	22.683	0.162	0.162	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.016	0.008	24.213	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.004	0.022	26.933	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.058	-0.036	27.722	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.863	0.923	30.076	0.105	0.105	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.069	0.037	31.890	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.004	0.009	32.706	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.002	0.001	34.668	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.022	0.026	38.172	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.861	0.922	36.685	0.064	0.064	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.057	0.019	34.776	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.038	-0.015	37.670	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.076	-0.022	41.034	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.807	-0.899	40.574	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.765	-0.857	36.757	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.055	-0.021	32.668	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.009	-0.042	33.694	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.045	-0.019	29.623	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.019	0.032	31.548	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.035	-0.050	29.848	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.084	-0.034	30.021	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	HIS	0	-0.068	-0.052	28.862	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.823	-0.894	32.017	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.074	0.028	26.478	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.824	-0.924	29.796	-0.103	-0.103	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.033	-0.010	32.029	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.055	-0.041	25.403	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.002	0.009	26.958	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.027	0.022	29.070	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.067	-0.033	26.267	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.769	0.843	24.598	0.141	0.141	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.839	-0.892	27.110	-0.134	-0.134	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.100	-0.042	29.967	0.012	0.012	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.006	-0.003	27.821	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.032	-0.004	24.297	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.033	0.012	17.984	0.011	0.011	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.042	-0.026	20.474	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.004	0.000	15.597	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.039	-0.005	18.363	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.025	-0.006	19.438	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.025	0.003	20.210	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.006	-0.046	21.680	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.032	-0.020	23.449	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.049	0.028	24.668	0.009	0.009	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.043	-0.046	26.620	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.048	0.016	25.954	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.020	-0.028	29.721	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.021	-0.012	32.808	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.834	-0.916	34.649	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.110	-0.072	35.809	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.866	-0.931	31.268	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.017	0.002	32.770	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.002	0.003	34.361	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.002	0.031	29.866	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.013	-0.007	28.517	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.028	-0.007	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.750	-0.831	30.932	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.013	0.004	26.013	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.009	0.003	26.743	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.039	-0.017	28.008	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.006	-0.003	25.531	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.020	-0.009	22.359	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.018	0.015	24.315	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	GLN	0	0.048	0.025	26.674	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.006	-0.005	22.858	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	HIS	1	0.741	0.833	18.601	0.151	0.151	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.924	-0.955	23.038	-0.091	-0.091	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.832	-0.907	25.393	-0.122	-0.122	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.057	-0.015	21.240	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.055	-0.026	20.058	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.023	-0.014	13.973	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.000	-0.009	17.924	0.008	0.008	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.030	-0.011	15.469	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.040	0.017	18.082	0.019	0.019	0.000	0.000	0.000	0.000
175	A	176	TRP	0	-0.059	-0.020	19.113	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.032	0.019	21.264	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.051	-0.029	21.673	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.023	0.009	24.984	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.829	0.900	27.515	0.094	0.094	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.069	0.018	31.179	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.767	0.852	34.930	0.043	0.043	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.019	-0.003	35.654	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.033	0.012	30.247	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.038	0.012	33.590	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.830	0.886	32.676	0.028	0.028	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.817	-0.887	30.911	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.784	-0.855	28.030	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.873	0.923	24.503	0.080	0.080	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.031	0.031	25.485	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.046	0.006	23.456	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.012	0.005	23.608	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.006	-0.006	25.531	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.015	-0.005	19.810	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.026	0.009	20.805	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.004	-0.003	21.879	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.022	-0.024	22.303	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.000	-0.006	17.894	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.044	0.025	19.716	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.001	-0.002	21.747	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.019	0.001	19.431	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.007	0.020	18.021	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.119	-0.061	20.362	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.042	-0.023	23.458	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.036	0.028	21.452	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.033	-0.016	18.796	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.740	-0.814	14.623	-0.221	-0.221	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.017	-0.023	9.337	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.011	0.010	14.743	0.027	0.027	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.851	0.928	15.528	0.199	0.199	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.039	0.018	17.035	0.026	0.026	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.040	-0.022	18.473	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.051	0.023	18.373	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.012	0.012	19.152	0.006	0.006	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.007	-0.004	22.187	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.012	-0.006	24.211	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.048	-0.033	25.057	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.905	-0.960	27.497	0.004	0.004	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.934	-0.947	26.444	0.028	0.028	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.882	0.948	21.746	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.014	-0.030	20.285	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.064	-0.052	20.240	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.047	0.009	15.482	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.771	-0.859	16.517	0.034	0.034	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.078	-0.052	18.700	0.009	0.009	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.037	-0.019	14.127	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.062	0.052	15.077	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.054	-0.025	16.115	0.006	0.006	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.022	-0.010	17.616	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.005	-0.027	12.717	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.035	-0.006	14.782	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.045	-0.025	16.680	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.018	0.022	15.262	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.029	0.020	16.387	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.860	0.912	13.951	0.008	0.008	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.001	0.008	14.192	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.018	0.019	11.044	0.014	0.014	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.024	0.019	11.569	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.003	0.011	10.747	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	240	CYS	0	0.010	0.013	12.846	0.065	0.065	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.011	-0.028	14.758	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.094	0.065	16.499	0.023	0.023	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.041	-0.037	17.452	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.038	-0.045	20.908	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.005	0.002	22.682	0.003	0.003	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.071	-0.011	20.772	0.009	0.009	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.835	-0.919	22.918	-0.071	-0.071	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.038	0.021	19.036	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.906	0.943	17.677	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.004	-0.005	17.384	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.025	-0.009	15.239	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.032	0.004	12.554	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.037	-0.024	12.754	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.018	0.014	14.071	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.020	-0.006	10.827	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.034	0.019	8.921	-0.103	-0.103	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.824	-0.905	10.359	0.006	0.006	0.000	0.000	0.000	0.000
257	A	258	GLN	0	-0.052	-0.048	12.372	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.027	0.009	5.830	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.076	-0.068	4.173	-0.096	0.040	-0.001	-0.020	-0.115	0.000
260	A	261	ILE	0	-0.035	-0.010	9.565	0.060	0.060	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.016	-0.022	12.947	0.012	0.012	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.004	0.025	9.889	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.038	-0.017	10.009	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.013	-0.023	6.740	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.037	0.006	7.397	-0.212	-0.212	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.068	-0.054	8.764	0.149	0.149	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.021	0.026	11.947	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.013	-0.006	14.489	0.057	0.057	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.058	0.029	16.994	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.834	0.897	20.438	0.121	0.121	0.000	0.000	0.000	0.000
271	A	272	ASN	0	0.004	0.006	18.896	0.018	0.018	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.011	0.021	15.922	0.006	0.006	0.000	0.000	0.000	0.000
273	A	274	HIS	1	0.809	0.876	20.358	0.176	0.176	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.029	0.024	23.550	0.007	0.007	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.817	0.907	21.572	0.153	0.153	0.000	0.000	0.000	0.000
276	A	277	SER	0	0.064	0.031	25.375	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.044	0.016	23.594	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.884	-0.937	23.056	-0.139	-0.139	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.896	-0.949	21.901	-0.127	-0.127	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.004	0.002	20.555	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	282	VAL	0	0.038	0.009	18.533	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.882	0.948	17.178	0.085	0.085	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.022	-0.002	15.826	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.034	-0.026	14.423	-0.043	-0.043	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.879	0.925	12.486	0.174	0.174	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.023	0.019	11.413	-0.053	-0.053	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.001	-0.005	10.537	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.003	-0.006	8.299	-0.176	-0.176	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.005	0.028	6.760	-0.381	-0.381	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.014	0.002	6.255	0.086	0.086	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.068	-0.047	4.558	-0.346	-0.195	-0.001	-0.011	-0.139	0.000
292	A	293	LEU	0	-0.043	-0.031	3.222	-1.811	-0.619	0.114	-0.466	-0.840	-0.002
293	A	294	ALA	0	-0.011	-0.008	2.351	-6.970	-5.130	1.703	-1.726	-1.816	-0.019
294	A	295	ASP	-1	-0.764	-0.836	2.647	-1.510	3.382	1.560	-2.818	-3.634	-0.034
295	A	296	TYR	0	-0.044	-0.021	4.398	-0.092	-0.013	0.000	-0.017	-0.062	0.000
296	A	297	ASP	-1	-0.864	-0.930	8.034	0.258	0.258	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.004	-0.016	10.846	-0.075	-0.075	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.848	-0.914	13.058	0.040	0.040	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.834	0.894	11.832	-0.179	-0.179	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.017	0.004	10.870	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.029	-0.026	12.744	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.060	0.037	16.302	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.023	0.001	13.002	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.036	-0.019	16.133	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.069	-0.040	17.767	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	307	GLY	0	-0.034	-0.014	19.614	0.009	0.009	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.941	-0.961	19.948	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.846	-0.893	14.976	0.068	0.068	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.823	-0.891	16.645	-0.234	-0.234	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.037	-0.029	7.209	0.020	0.020	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.010	0.004	11.770	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.017	0.004	7.694	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.002	0.006	6.224	0.268	0.268	0.000	0.000	0.000	0.000
314	A	315	HIS	0	-0.044	-0.029	3.809	0.967	1.274	-0.001	-0.065	-0.241	0.000
315	A	316	HIS	0	0.006	0.006	8.929	-0.208	-0.208	0.000	0.000	0.000	0.000
316	A	317	HIS	0	0.022	0.012	11.215	0.093	0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)