FMO DATABASE

FMODB ID: MN43Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4557724.994981
FMO2-HF: Nuclear repulsion	4438568.362268
FMO2-HF: Total energy	-119156.632712
FMO2-MP2: Total energy	-119503.694753

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.
-10.234	4.19	12.153	-10.386	-16.19	-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 : 0.045 / q_NPA : 0.038

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	-0.048	-0.010	3.802	-2.426	1.634	-0.025	-2.093	-1.942	0.011
4	A	5	THR	0	-0.035	-0.030	5.862	-0.261	-0.261	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.881	0.892	9.622	0.185	0.185	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.888	-0.936	12.337	0.060	0.060	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.088	-0.040	6.752	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.013	0.009	10.100	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.897	0.942	11.528	-0.207	-0.207	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.003	0.010	14.123	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.009	0.018	16.819	0.022	0.022	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.022	-0.038	19.448	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.823	-0.894	22.120	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.025	0.006	19.304	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.016	0.013	22.654	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.033	-0.035	24.376	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.947	-0.972	24.995	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.079	0.055	23.550	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.933	0.964	18.537	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.889	-0.961	18.966	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.058	0.037	18.616	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.004	-0.035	15.043	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.041	-0.019	13.521	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.851	-0.905	13.862	-0.233	-0.233	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.026	-0.031	14.827	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.022	0.014	8.623	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.086	-0.026	9.086	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.916	0.962	10.274	0.130	0.130	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.002	0.004	11.338	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.071	-0.043	6.701	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.002	-0.008	6.236	-0.395	-0.395	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.014	-0.004	7.361	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.014	-0.029	2.137	-0.994	-0.348	1.373	-0.556	-1.464	0.000
34	A	35	GLY	0	-0.015	-0.007	2.772	-1.525	0.305	0.447	-1.010	-1.266	-0.012
35	A	36	ARG	1	0.838	0.927	2.323	-0.313	1.379	2.525	-0.910	-3.307	-0.003
36	A	37	LEU	0	-0.001	0.001	5.216	-0.112	-0.120	-0.001	-0.002	0.010	0.000
37	A	38	MET	0	-0.024	0.026	8.218	0.072	0.072	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.012	-0.012	9.727	0.038	0.038	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.027	0.001	13.443	0.021	0.021	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.034	-0.028	16.292	0.022	0.022	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.039	-0.018	19.400	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.831	-0.923	22.601	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.021	-0.015	23.832	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.966	1.005	26.796	0.124	0.124	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.026	0.000	29.361	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.871	-0.940	26.679	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.168	-0.115	26.894	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.007	-0.010	31.340	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.003	-0.014	31.947	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.025	-0.003	33.098	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.798	-0.888	27.373	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.024	-0.015	26.332	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.012	-0.004	30.443	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.010	0.008	33.741	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.962	-0.986	34.123	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.015	-0.006	31.586	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.087	-0.018	28.904	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.818	-0.893	28.694	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.010	-0.005	30.510	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.061	-0.052	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.731	-0.869	27.089	-0.152	-0.152	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.082	-0.049	29.295	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.888	-0.936	31.511	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.044	-0.044	28.896	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.860	-0.907	27.465	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.055	-0.012	25.662	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.023	-0.030	23.278	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.017	0.001	21.997	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.968	0.999	22.463	0.137	0.137	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.011	-0.001	18.779	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.059	-0.040	17.777	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.955	-0.965	17.602	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.025	-0.009	19.232	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.019	-0.005	16.978	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.035	-0.011	10.482	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	77	CYS	0	0.014	-0.014	11.858	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.038	0.048	10.424	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.002	-0.006	11.002	0.064	0.064	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.002	0.012	14.484	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.001	-0.003	17.863	0.020	0.020	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.036	0.018	19.767	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.008	-0.025	23.540	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ARG	1	1.022	1.021	26.894	0.093	0.093	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.048	-0.028	28.225	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.013	0.000	25.750	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.057	0.029	22.894	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.015	-0.016	26.698	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.825	0.915	29.892	0.099	0.099	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.057	0.030	27.459	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.026	0.015	25.707	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.051	-0.019	26.354	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.920	-0.951	28.685	-0.127	-0.127	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.102	-0.072	23.385	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.046	0.038	23.320	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.050	-0.025	19.732	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.073	0.036	17.692	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.043	-0.007	13.211	0.080	0.080	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.003	-0.033	16.984	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.009	0.002	16.542	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.025	0.003	19.476	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.811	0.911	22.602	0.130	0.130	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.005	0.004	24.119	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.009	0.019	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.057	-0.023	27.659	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.952	0.998	30.011	0.077	0.077	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.070	0.044	31.825	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.015	-0.008	32.693	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.001	0.000	34.623	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.029	0.035	38.148	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.846	0.907	35.931	0.056	0.056	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.066	0.019	34.471	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.037	-0.015	37.463	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.079	-0.024	40.851	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.821	-0.911	40.337	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.767	-0.854	36.427	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.069	-0.033	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.063	0.007	33.368	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.037	-0.016	29.415	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.029	0.039	31.307	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.007	-0.029	30.141	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.087	-0.042	30.084	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	HIS	0	-0.078	-0.047	28.706	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.821	-0.903	31.945	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.071	0.022	26.378	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.826	-0.922	29.697	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.037	-0.010	31.885	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.061	-0.040	25.285	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.014	0.011	26.983	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.033	0.025	28.940	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.076	-0.035	26.210	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.831	0.906	24.409	0.104	0.104	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.857	-0.915	26.935	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.100	-0.044	29.788	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.003	0.000	27.601	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.035	-0.006	24.100	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.033	0.010	17.671	0.020	0.020	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.047	-0.027	20.269	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.001	0.002	15.502	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.040	-0.009	18.258	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.031	-0.006	19.342	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.017	0.001	20.165	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.007	-0.044	21.633	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.043	-0.025	23.100	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.045	0.027	24.379	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.039	-0.044	26.373	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.042	0.013	25.762	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.000	-0.016	29.535	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.032	-0.023	32.627	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.949	-0.995	34.445	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.112	-0.069	35.519	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.884	-0.942	31.216	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.018	0.002	32.503	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.006	0.003	34.071	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.007	0.029	29.568	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.018	-0.011	28.293	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.026	-0.005	29.877	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.806	-0.877	30.623	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.007	0.001	25.634	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.004	0.002	26.379	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.020	0.000	27.657	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.008	0.005	25.089	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.021	-0.009	22.019	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.012	0.011	24.122	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	GLN	0	0.031	0.006	26.621	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.006	-0.001	22.694	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	HIS	1	0.734	0.831	18.651	0.067	0.067	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.931	-0.956	22.980	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.885	-0.945	25.292	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.056	-0.015	21.163	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.050	-0.019	19.976	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.024	-0.010	13.975	0.013	0.013	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.014	0.002	17.602	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.031	-0.012	15.303	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.037	0.014	17.759	0.007	0.007	0.000	0.000	0.000	0.000
175	A	176	TRP	0	-0.062	-0.020	18.807	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.030	0.020	21.025	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.050	-0.032	21.483	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.017	0.005	24.872	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.914	0.973	27.338	0.070	0.070	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.063	0.019	31.009	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.922	0.952	34.764	0.026	0.026	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.025	-0.007	35.521	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.028	0.021	30.185	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.034	0.009	33.505	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.947	0.956	32.613	0.010	0.010	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.903	-0.939	30.858	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.912	-0.957	28.197	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.917	0.958	24.557	0.067	0.067	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.047	0.036	25.526	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.036	0.002	23.534	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.008	0.002	23.680	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.007	0.003	25.559	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.016	-0.004	19.761	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.022	0.004	20.829	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.005	-0.003	21.904	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.017	-0.023	22.209	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.002	-0.007	17.754	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.034	0.021	19.597	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.008	-0.007	21.675	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.019	0.000	19.222	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.006	0.022	17.988	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.108	-0.054	20.186	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.039	-0.023	23.305	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.039	0.031	21.192	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.031	-0.016	18.481	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.735	-0.802	14.285	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.020	-0.023	9.096	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.018	0.011	14.418	0.008	0.008	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.843	0.919	15.307	0.158	0.158	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.046	0.024	16.876	0.016	0.016	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.038	-0.029	18.333	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.043	0.019	18.409	0.008	0.008	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.013	0.014	19.190	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.011	0.000	22.279	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.010	-0.007	24.343	0.005	0.005	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.047	-0.032	25.240	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.920	-0.973	27.580	0.016	0.016	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.971	-0.974	26.956	0.054	0.054	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.947	0.993	22.125	-0.058	-0.058	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.034	0.011	20.179	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.065	-0.057	20.268	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.048	0.010	15.527	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.801	-0.904	16.752	0.077	0.077	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.074	-0.049	18.841	0.016	0.016	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.041	-0.018	14.162	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.060	0.049	15.287	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.065	-0.031	16.334	0.014	0.014	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.019	-0.008	17.645	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.000	-0.028	12.877	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.035	-0.006	14.854	0.013	0.013	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.045	-0.025	16.814	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.020	0.019	15.252	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.030	0.023	16.423	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.872	0.915	13.864	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.009	0.016	14.008	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.015	0.018	10.815	0.018	0.018	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.032	0.018	11.515	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.001	0.016	10.504	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	240	CYS	0	0.024	0.023	12.639	0.047	0.047	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.030	-0.037	14.660	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.089	0.064	16.443	0.023	0.023	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.056	-0.045	17.391	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.041	-0.046	20.838	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.002	-0.001	22.598	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.054	0.001	20.699	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.847	-0.926	22.866	-0.098	-0.098	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.048	0.023	18.902	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	249	LYS	1	1.011	1.006	17.625	0.028	0.028	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.004	0.000	17.364	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.025	-0.012	14.878	0.006	0.006	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.039	0.005	12.576	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.021	-0.008	12.734	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.012	0.008	14.081	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.026	-0.006	10.741	0.011	0.011	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.040	0.026	8.997	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.821	-0.912	10.401	0.034	0.034	0.000	0.000	0.000	0.000
257	A	258	GLN	0	-0.046	-0.046	12.277	0.012	0.012	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.029	0.009	5.853	0.018	0.018	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.069	-0.049	4.182	-0.270	-0.135	-0.001	-0.009	-0.125	0.000
260	A	261	ILE	0	-0.031	-0.005	9.523	0.060	0.060	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.019	-0.025	13.065	0.017	0.017	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.006	0.026	10.147	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.036	-0.016	10.043	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.029	-0.030	6.631	0.037	0.037	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.036	0.005	7.093	-0.160	-0.160	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.051	-0.048	8.513	0.095	0.095	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.013	0.023	11.942	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.020	-0.010	14.333	0.046	0.046	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.066	0.036	16.896	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.885	0.943	20.316	0.113	0.113	0.000	0.000	0.000	0.000
271	A	272	ASN	0	0.014	0.003	19.008	0.013	0.013	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.005	0.024	15.790	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	HIS	1	0.833	0.906	20.227	0.177	0.177	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.019	0.012	23.363	0.013	0.013	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.821	0.905	21.514	0.185	0.185	0.000	0.000	0.000	0.000
276	A	277	SER	0	0.066	0.035	25.249	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.045	0.013	23.296	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.875	-0.936	22.914	-0.186	-0.186	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.914	-0.943	21.772	-0.172	-0.172	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.005	0.000	20.433	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	282	VAL	0	0.037	0.013	18.311	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.906	0.962	17.041	0.137	0.137	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.017	-0.001	15.892	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.035	-0.028	14.285	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.904	0.948	12.345	0.255	0.255	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.025	0.021	11.295	-0.097	-0.097	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.015	-0.012	10.418	-0.046	-0.046	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.003	-0.014	8.148	-0.165	-0.165	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.009	0.031	6.625	-0.484	-0.484	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.012	0.002	6.188	-0.128	-0.128	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.078	-0.049	4.512	-0.478	-0.327	-0.001	-0.014	-0.135	0.000
292	A	293	LEU	0	-0.041	-0.033	2.951	-1.834	-0.502	0.232	-0.542	-1.022	-0.003
293	A	294	ALA	0	-0.012	-0.006	2.387	-7.171	-5.236	1.750	-1.740	-1.945	-0.020
294	A	295	ASP	-1	-0.832	-0.910	2.733	7.415	9.733	5.856	-3.460	-4.714	-0.035
295	A	296	TYR	0	-0.056	-0.030	4.443	0.180	0.254	-0.001	-0.013	-0.059	0.000
296	A	297	ASP	-1	-0.861	-0.927	8.045	0.149	0.149	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.022	-0.025	10.886	-0.086	-0.086	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.921	-0.960	13.068	-0.044	-0.044	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.872	0.927	11.413	0.094	0.094	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.018	0.009	10.855	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.040	-0.032	12.701	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.060	0.036	16.276	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.017	0.007	12.900	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.037	-0.024	16.057	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.030	-0.030	17.682	0.007	0.007	0.000	0.000	0.000	0.000
306	A	307	GLY	0	-0.035	-0.014	19.530	0.016	0.016	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.983	-0.980	20.020	-0.092	-0.092	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.900	-0.940	15.095	-0.137	-0.137	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.831	-0.904	16.538	-0.342	-0.342	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.046	-0.038	7.241	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.006	0.005	11.662	0.020	0.020	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.001	-0.002	7.690	-0.111	-0.111	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.015	0.003	6.209	0.217	0.217	0.000	0.000	0.000	0.000
314	A	315	HIS	0	-0.041	-0.028	3.829	0.920	1.179	-0.001	-0.037	-0.221	0.000
315	A	316	HIS	0	0.033	0.019	9.006	-0.161	-0.161	0.000	0.000	0.000	0.000
316	A	317	HIS	0	-0.001	0.002	11.357	0.110	0.110	0.000	0.000	0.000	0.000

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