FMO DATABASE

FMODB ID: 2N92R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4574151.699175
FMO2-HF: Nuclear repulsion	4454993.670684
FMO2-HF: Total energy	-119158.02849
FMO2-MP2: Total energy	-119505.173387

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.
-19.791	-4.488	10.333	-9.65	-15.983	-0.075

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 : 0.013 / q_NPA : 0.013

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	-0.028	0.005	3.875	-1.095	1.589	-0.019	-1.469	-1.196	0.003
4	A	5	THR	0	-0.042	-0.046	6.341	-0.047	-0.047	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.846	0.880	10.164	0.269	0.269	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.886	-0.941	13.053	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.042	-0.008	7.251	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.002	0.013	10.494	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.905	0.953	12.004	0.133	0.133	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.002	-0.003	14.454	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.019	0.015	17.095	0.029	0.029	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.020	-0.034	19.744	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.821	-0.891	22.577	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.033	0.002	19.529	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.014	0.018	22.856	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.043	-0.041	24.420	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.919	-0.964	25.043	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.048	0.040	23.801	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.924	0.967	18.221	0.138	0.138	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.820	-0.928	18.785	-0.237	-0.237	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.034	0.028	18.784	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.019	-0.017	15.344	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.064	-0.029	13.842	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.853	-0.908	14.004	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.008	-0.004	14.801	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.040	0.020	8.926	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.086	-0.022	9.142	-0.180	-0.180	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.873	0.947	10.284	0.175	0.175	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.001	0.002	11.133	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.067	-0.039	6.516	-0.084	-0.084	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.032	0.015	6.155	-0.615	-0.615	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.000	-0.006	6.851	-0.288	-0.288	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.044	-0.040	2.233	-1.502	-0.191	1.094	-0.665	-1.740	0.001
34	A	35	GLY	0	-0.010	-0.007	2.585	-2.208	-0.393	0.886	-1.156	-1.545	-0.017
35	A	36	ARG	1	0.771	0.866	2.334	0.977	1.760	4.404	-1.253	-3.934	-0.004
36	A	37	LEU	0	-0.015	0.004	5.313	-0.041	-0.049	-0.001	-0.001	0.010	0.000
37	A	38	MET	0	-0.018	0.015	8.170	0.043	0.043	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.018	-0.004	9.814	0.030	0.030	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.053	0.014	13.604	0.043	0.043	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.035	-0.017	16.387	0.016	0.016	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.009	-0.012	19.463	0.022	0.022	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.828	-0.920	22.656	-0.176	-0.176	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.039	0.016	23.446	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.875	0.963	26.237	0.121	0.121	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.021	0.000	28.906	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.754	-0.876	26.748	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.134	-0.088	26.071	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.007	-0.006	30.665	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.043	0.011	31.295	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.017	0.018	32.848	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.776	-0.876	26.477	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.004	-0.006	25.943	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.023	-0.011	30.195	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.007	0.004	33.527	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.941	-0.967	33.837	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.007	-0.002	30.934	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.088	-0.027	28.823	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.829	-0.883	28.241	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.014	-0.002	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.038	-0.041	28.617	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.743	-0.867	26.817	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.097	-0.060	28.954	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.864	-0.927	30.836	-0.102	-0.102	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.055	-0.047	28.696	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.795	-0.873	27.240	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.014	0.004	25.678	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.019	-0.020	23.038	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.012	-0.002	21.857	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.857	0.935	22.346	0.103	0.103	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.001	-0.007	18.728	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.050	-0.031	17.763	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.922	-0.950	17.583	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.013	-0.004	19.056	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.009	0.015	16.694	0.021	0.021	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.035	-0.023	10.056	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	77	CYS	0	0.016	0.010	11.515	0.014	0.014	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.026	0.027	10.046	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.016	-0.016	10.612	0.055	0.055	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.003	0.022	14.255	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.015	0.005	17.625	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.023	0.005	19.581	0.017	0.017	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.001	-0.011	23.424	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.952	0.988	26.752	0.123	0.123	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.028	-0.014	27.903	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.005	-0.004	25.996	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.048	0.021	22.910	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.016	-0.005	26.498	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.821	0.922	29.720	0.106	0.106	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.033	0.020	27.397	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.009	0.004	25.250	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.044	-0.015	26.143	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.917	-0.954	28.455	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.052	-0.041	23.470	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.041	0.032	23.221	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.093	-0.047	19.435	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.030	0.015	17.621	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.027	-0.005	12.925	0.079	0.079	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.019	-0.021	16.775	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.011	-0.002	16.173	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.009	-0.006	19.288	0.017	0.017	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.796	0.910	22.660	0.170	0.170	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.025	0.011	24.098	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.003	0.016	26.798	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.054	-0.033	27.704	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.838	0.922	30.092	0.109	0.109	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.052	0.021	31.834	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.026	0.028	32.482	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.006	0.002	34.418	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.033	0.021	38.199	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.856	0.920	36.982	0.060	0.060	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.057	0.021	34.701	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.036	-0.010	37.625	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.077	-0.029	40.939	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.799	-0.893	40.633	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.760	-0.863	36.940	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.082	-0.021	32.584	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.007	-0.042	33.424	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.037	-0.024	29.594	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.030	0.043	31.226	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.037	-0.054	29.501	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.085	-0.037	29.796	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	HIS	0	-0.066	-0.047	29.033	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.811	-0.885	32.046	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.073	0.041	26.406	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.789	-0.904	29.624	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.020	-0.014	32.002	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.061	-0.050	25.328	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.009	0.018	26.980	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.034	0.015	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.070	-0.031	25.673	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.750	0.829	24.227	0.163	0.163	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.815	-0.876	26.631	-0.150	-0.150	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.120	-0.052	29.481	0.014	0.014	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.003	-0.006	27.415	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.026	-0.001	23.791	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.047	0.023	17.527	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.055	-0.039	19.946	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.020	-0.004	15.237	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.040	-0.008	18.182	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.023	-0.006	19.293	0.015	0.015	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.033	0.006	19.989	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.010	-0.037	21.495	0.017	0.017	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.042	-0.025	23.187	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.048	0.019	24.542	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.068	-0.049	26.580	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.054	0.019	25.948	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.009	-0.027	29.657	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.020	-0.018	32.677	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.842	-0.923	34.572	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.112	-0.068	35.618	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.867	-0.934	31.108	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.016	-0.001	32.489	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.003	0.002	34.152	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.005	0.032	29.565	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.008	-0.004	28.331	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.017	-0.001	29.939	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.755	-0.839	30.656	-0.105	-0.105	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.020	0.007	25.782	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.018	0.009	26.565	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.048	-0.028	28.146	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.030	-0.014	25.374	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.019	-0.013	22.275	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.016	0.025	24.296	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	GLN	0	0.034	0.018	26.448	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.018	-0.008	22.710	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	HIS	1	0.748	0.829	18.784	0.202	0.202	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.920	-0.960	22.973	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.821	-0.897	25.603	-0.142	-0.142	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.035	-0.011	21.472	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.062	-0.026	20.206	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.013	-0.007	14.064	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.007	-0.012	18.086	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.019	-0.003	15.318	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.025	0.004	17.891	0.023	0.023	0.000	0.000	0.000	0.000
175	A	176	TRP	0	-0.040	-0.013	19.099	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.003	0.009	21.041	0.019	0.019	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.017	-0.013	21.298	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.011	-0.005	24.644	0.006	0.006	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.814	0.889	26.980	0.104	0.104	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.077	0.026	30.790	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.798	0.870	34.507	0.052	0.052	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.031	-0.004	35.791	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.032	0.003	30.256	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.016	-0.003	33.616	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.813	0.885	32.636	0.037	0.037	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.794	-0.874	30.652	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.752	-0.818	27.220	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.872	0.917	24.415	0.083	0.083	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.025	0.022	25.326	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.048	0.003	23.260	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.005	0.006	23.484	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.006	-0.008	25.560	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.003	0.000	19.616	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.032	0.012	20.839	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.004	0.001	21.901	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.012	-0.018	22.006	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.007	0.002	18.061	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.052	0.030	19.744	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.003	-0.008	22.004	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.020	0.003	19.568	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.019	0.012	18.318	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.116	-0.068	20.673	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.040	-0.017	23.465	0.006	0.006	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.023	0.020	21.542	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.006	-0.001	18.979	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.745	-0.812	14.715	-0.296	-0.296	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.015	-0.014	9.254	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.002	0.002	14.705	0.038	0.038	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.835	0.932	15.691	0.227	0.227	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.035	0.026	16.872	0.029	0.029	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.072	-0.048	18.593	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.054	0.024	18.316	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.026	0.002	19.117	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.009	-0.002	22.033	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.003	0.008	23.865	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.026	-0.026	24.827	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.906	-0.960	27.333	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.908	-0.937	26.305	0.010	0.010	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.837	0.926	21.951	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.001	-0.032	19.873	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.064	-0.049	20.134	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.043	0.018	15.357	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.766	-0.863	16.613	0.011	0.011	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.074	-0.058	18.568	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.030	-0.017	14.085	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.041	0.037	15.012	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.050	-0.018	16.042	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.007	-0.001	17.815	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.002	-0.033	12.792	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.036	-0.012	14.844	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.045	-0.026	16.736	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.027	0.026	14.995	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.039	0.028	16.678	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.825	0.889	14.317	0.117	0.117	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.013	0.011	14.172	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.032	0.004	11.197	0.013	0.013	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.006	0.004	11.908	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.018	0.001	10.625	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	240	CYS	0	0.005	0.018	12.715	0.068	0.068	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.005	-0.021	14.739	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.088	0.074	16.097	0.025	0.025	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.027	-0.023	17.337	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.038	-0.046	21.010	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.000	0.001	22.657	0.004	0.004	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.057	-0.007	20.512	0.010	0.010	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.822	-0.924	22.205	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.026	0.032	19.139	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.863	0.911	17.190	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.003	0.001	17.054	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.006	-0.004	14.976	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.025	0.007	12.368	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.042	-0.034	12.591	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.013	0.007	13.887	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.016	-0.006	10.655	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.027	0.011	8.698	-0.139	-0.139	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.844	-0.913	10.540	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	GLN	0	-0.028	-0.056	12.563	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.024	0.011	5.773	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.078	-0.075	4.233	-0.103	0.028	-0.001	-0.018	-0.111	0.000
260	A	261	ILE	0	-0.043	-0.016	9.555	0.058	0.058	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.006	-0.012	12.765	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.007	0.014	9.891	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.027	-0.003	9.912	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.005	-0.009	6.859	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.060	0.010	7.112	-0.254	-0.254	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.082	-0.047	8.626	0.182	0.182	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.033	0.019	11.702	-0.047	-0.047	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.009	-0.003	14.463	0.058	0.058	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.060	0.033	16.853	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.829	0.896	20.168	0.116	0.116	0.000	0.000	0.000	0.000
271	A	272	ASN	0	0.009	0.010	18.427	0.019	0.019	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.009	0.016	15.631	0.008	0.008	0.000	0.000	0.000	0.000
273	A	274	HIS	1	0.805	0.872	19.998	0.157	0.157	0.000	0.000	0.000	0.000
274	A	275	GLN	0	-0.003	0.003	23.263	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.831	0.896	21.438	0.107	0.107	0.000	0.000	0.000	0.000
276	A	277	SER	0	0.082	0.042	25.237	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.016	0.011	23.073	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.867	-0.934	22.410	-0.089	-0.089	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.836	-0.903	21.360	-0.067	-0.067	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.018	0.012	19.788	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	282	VAL	0	0.007	0.001	18.092	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.811	0.895	16.659	0.034	0.034	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.029	-0.006	15.343	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.028	-0.030	14.002	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.872	0.931	12.078	0.076	0.076	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.020	0.015	10.946	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.010	-0.012	10.198	0.010	0.010	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.014	-0.019	7.825	-0.177	-0.177	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.004	0.019	6.322	-0.263	-0.263	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.006	0.005	6.013	0.332	0.332	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.072	-0.060	4.030	-0.533	-0.241	0.000	-0.070	-0.223	0.000
292	A	293	LEU	0	-0.035	-0.024	2.761	-2.119	-0.696	0.376	-0.617	-1.181	-0.003
293	A	294	ALA	0	-0.002	-0.006	2.351	-6.591	-4.372	2.229	-1.971	-2.476	-0.023
294	A	295	ASP	-1	-0.768	-0.828	2.569	-3.976	0.319	1.366	-2.346	-3.315	-0.032
295	A	296	TYR	0	-0.044	-0.023	4.385	-0.297	-0.225	0.000	-0.021	-0.050	0.000
296	A	297	ASP	-1	-0.874	-0.933	7.934	0.321	0.321	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.001	-0.005	10.714	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.826	-0.902	12.814	0.107	0.107	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.839	0.900	11.561	-0.467	-0.467	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.020	0.002	10.538	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.025	-0.018	12.376	-0.049	-0.049	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.050	0.034	16.004	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.029	-0.009	12.441	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.026	-0.012	15.547	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.056	-0.046	17.228	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	307	GLY	0	-0.018	0.008	18.982	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.941	-0.962	19.511	0.075	0.075	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.851	-0.895	14.361	0.285	0.285	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.821	-0.899	16.062	-0.120	-0.120	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.029	-0.017	6.599	0.047	0.047	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.020	0.003	11.133	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.020	0.011	7.256	0.044	0.044	0.000	0.000	0.000	0.000
313	A	314	HIS	0	0.010	0.001	6.259	0.292	0.292	0.000	0.000	0.000	0.000
314	A	315	HIS	0	-0.080	-0.034	3.947	0.848	1.134	-0.001	-0.063	-0.222	0.000
315	A	316	HIS	0	0.019	0.005	8.977	-0.194	-0.194	0.000	0.000	0.000	0.000
316	A	317	HIS	0	0.023	0.020	11.112	0.054	0.054	0.000	0.000	0.000	0.000

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