FMO DATABASE

FMODB ID: 2L2VR

Calculation Name: 3SZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SZP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KT56

Base Structure: X-ray

Registration Date: 2023-09-26

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	290
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3868467.895207
FMO2-HF: Nuclear repulsion	3750214.448504
FMO2-HF: Total energy	-118253.446703
FMO2-MP2: Total energy	-118592.102243

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:1:MET)

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

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.
-10.924	-4.244	10.396	-3.774	-13.304	-0.022

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.006

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	LEU	0	0.087	0.032	2.051	-2.483	-1.326	5.203	-2.086	-4.274	-0.004
4	A	4	ASP	-1	-0.830	-0.913	3.082	1.172	0.366	0.029	1.095	-0.319	0.000
5	A	5	ASP	-1	-0.894	-0.936	4.280	0.169	0.373	-0.001	-0.015	-0.187	0.000
6	A	6	LEU	0	0.015	0.013	2.825	-1.452	-0.039	0.912	-0.415	-1.910	0.000
7	A	7	ASN	0	0.081	0.039	4.737	0.007	0.120	-0.001	-0.012	-0.101	0.000
8	A	8	LEU	0	-0.036	-0.011	7.449	0.070	0.070	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.033	-0.037	7.676	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.928	0.959	8.935	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.015	0.011	10.874	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.055	-0.030	12.667	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.058	-0.019	13.041	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.890	-0.937	15.109	0.065	0.065	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.052	-0.027	16.635	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.042	0.030	18.165	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.056	-0.048	19.116	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.073	0.037	13.181	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.021	0.003	18.108	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.030	-0.008	20.892	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.098	0.030	14.745	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.108	-0.059	18.173	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.896	0.936	19.407	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.988	1.006	19.250	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.002	0.004	15.057	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.012	0.013	18.105	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.003	0.014	13.565	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.014	0.013	17.801	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.098	0.032	17.410	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.003	0.005	16.904	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.001	-0.014	14.071	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.043	0.027	12.991	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.043	-0.028	12.200	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.927	0.968	12.038	-0.190	-0.190	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.884	0.924	8.244	0.152	0.152	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.017	0.021	7.610	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.041	-0.005	8.320	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.006	0.008	6.310	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.014	-0.001	2.549	-0.922	-0.214	1.122	-0.289	-1.541	0.000
40	A	40	GLU	-1	-0.843	-0.929	4.189	-1.053	-0.835	-0.001	-0.043	-0.174	0.000
41	A	41	ASP	-1	-0.863	-0.944	6.836	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.146	-0.070	2.536	-4.083	-1.729	1.803	-1.533	-2.625	-0.016
43	A	43	LEU	0	-0.023	-0.016	2.382	-2.310	-1.193	1.331	-0.444	-2.003	-0.002
44	A	44	ASN	0	-0.044	-0.008	4.992	0.574	0.586	-0.001	-0.005	-0.006	0.000
45	A	45	LEU	0	-0.006	-0.007	7.422	0.186	0.186	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.913	0.972	8.467	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.009	0.018	6.120	0.039	0.039	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.036	0.013	10.601	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.035	-0.018	13.689	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.956	0.968	14.412	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.021	0.023	19.274	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.018	0.002	22.926	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.960	0.975	24.290	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.924	0.972	22.903	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.032	0.024	15.776	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.043	-0.032	18.355	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.047	0.041	13.124	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.064	-0.041	12.489	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.855	-0.939	15.047	0.110	0.110	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.012	0.008	10.270	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.031	-0.002	10.550	0.122	0.122	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.921	-0.971	11.577	0.258	0.258	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.871	0.933	11.540	-0.253	-0.253	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.004	-0.017	4.775	-0.185	0.005	0.000	-0.027	-0.164	0.000
65	A	65	TYR	0	0.011	0.012	9.195	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.966	0.996	11.490	-0.188	-0.188	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.851	-0.927	10.885	0.246	0.246	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.050	-0.027	6.929	0.122	0.122	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.018	-0.019	8.879	-0.123	-0.123	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.040	0.037	11.191	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.025	-0.024	9.010	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.023	-0.011	5.862	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.874	-0.943	9.860	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.912	0.954	13.578	0.044	0.044	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	-0.003	8.847	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.003	0.008	12.797	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.060	0.027	14.306	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.004	0.007	15.508	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.105	-0.062	14.156	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.920	-0.958	17.171	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.930	-0.971	19.625	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.054	-0.019	19.815	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.106	-0.056	19.641	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.891	-0.940	22.771	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-1.038	-1.007	25.258	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	86	CYM	-1	-0.865	-0.890	27.406	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.850	0.924	25.303	0.061	0.061	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.063	0.018	30.550	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.040	-0.026	32.607	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.009	-0.011	29.705	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.040	0.023	26.368	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.913	0.961	20.090	0.048	0.048	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.000	-0.008	26.025	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.831	0.901	21.880	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.021	0.009	26.803	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.014	0.024	28.921	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.032	0.007	30.425	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.018	0.025	33.029	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.005	-0.003	33.536	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.036	-0.026	35.347	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.042	0.003	39.057	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.055	0.014	34.548	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.973	0.988	37.326	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.859	0.921	38.525	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.033	0.016	41.599	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.005	0.012	37.701	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.013	0.018	34.500	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.020	0.006	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.043	0.045	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.012	-0.016	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.007	-0.018	36.364	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.024	0.026	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.013	-0.004	33.286	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.007	-0.021	32.582	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.986	-0.974	35.457	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.909	0.959	38.399	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.030	-0.028	35.030	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.044	0.023	34.052	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.897	-0.940	30.915	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.049	-0.017	29.758	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.123	-0.053	25.480	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.034	0.008	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.914	-0.950	22.068	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.017	-0.014	26.138	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.013	0.005	23.575	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.046	-0.027	27.837	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.012	0.007	29.701	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.074	-0.035	31.691	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.009	-0.025	33.777	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.046	-0.023	33.476	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.902	-0.941	30.347	0.022	0.022	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.845	-0.897	32.270	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.063	-0.037	27.693	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.785	-0.829	25.556	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.024	-0.045	27.308	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.057	-0.073	25.937	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.926	-0.946	22.330	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.091	-0.053	24.673	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.769	-0.861	27.304	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.061	-0.040	29.572	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.001	0.014	30.750	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.009	-0.007	33.310	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.910	0.946	35.297	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.038	-0.002	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.022	0.001	40.694	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.043	0.014	41.667	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.009	0.002	38.004	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.856	0.899	35.042	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.953	-0.983	39.108	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.014	0.009	35.566	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.046	-0.026	34.184	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.008	0.011	33.291	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.001	0.022	37.093	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.013	0.001	38.739	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.960	0.981	41.094	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.836	0.930	42.632	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.031	-0.030	40.675	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.018	0.009	44.826	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.900	-0.964	46.631	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.034	-0.006	45.634	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	1.007	1.011	48.606	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.798	-0.851	48.345	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.019	-0.009	51.191	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.038	0.017	52.982	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.004	0.004	52.755	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.033	-0.004	54.847	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.072	0.056	55.598	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.088	0.035	57.383	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.015	0.015	57.368	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.028	-0.040	57.410	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.010	-0.010	59.531	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.055	-0.019	62.437	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.056	-0.018	62.293	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	HIS	1	0.798	0.905	60.150	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.062	0.029	63.332	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.014	-0.007	63.038	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.026	0.015	61.033	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.043	-0.036	64.350	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.040	0.009	64.498	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.021	0.009	59.705	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.903	-0.961	60.458	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.824	-0.917	62.118	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.043	-0.022	56.632	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.827	0.913	57.001	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.021	-0.009	59.430	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.010	0.043	58.323	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.044	-0.014	54.603	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.003	0.015	52.741	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.032	-0.016	48.933	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.832	0.930	47.234	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.048	0.024	43.361	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.004	0.025	38.203	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.013	-0.020	40.793	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.002	-0.008	42.468	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.013	-0.009	42.375	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.952	0.971	46.784	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.023	-0.008	49.345	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.031	0.010	52.187	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.002	-0.002	54.183	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.026	0.016	57.132	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.001	0.010	60.121	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.008	-0.039	63.252	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.070	-0.033	65.581	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.010	0.006	64.186	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.880	-0.921	64.021	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.010	-0.036	59.263	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.023	0.018	58.257	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.005	0.000	53.658	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.019	0.011	54.037	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.025	-0.037	50.798	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.806	-0.882	51.399	0.012	0.012	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.930	0.947	43.435	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.020	0.023	48.315	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.893	0.959	49.542	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.010	-0.004	42.869	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.035	0.014	41.845	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.008	0.003	40.692	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.032	-0.030	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.035	0.012	37.420	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.033	0.010	39.486	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.019	0.000	38.409	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.032	0.005	39.758	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.027	0.012	42.765	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.924	0.973	45.522	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.049	-0.022	45.172	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.063	0.031	47.054	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.084	-0.038	48.669	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.054	0.014	50.638	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.939	-0.951	49.837	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.028	-0.001	52.615	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.071	-0.042	49.909	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.023	-0.012	53.668	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.017	0.024	54.470	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.038	-0.042	49.185	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.004	0.017	50.202	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.060	-0.036	46.799	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.028	0.015	45.180	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.781	-0.893	48.469	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.030	0.006	45.838	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.181	-0.095	41.579	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.004	-0.023	46.977	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.997	1.007	49.579	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.956	-0.967	48.764	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.013	-0.020	47.748	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.058	-0.020	53.549	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.965	-0.962	55.742	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.711	-0.811	54.798	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.059	0.031	57.811	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.273	-0.176	54.833	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.069	-0.052	51.537	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.035	0.017	56.230	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.010	-0.021	57.863	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.023	-0.009	58.218	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.015	-0.012	59.535	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.039	0.015	60.640	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.846	-0.889	61.548	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.008	-0.003	59.621	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.036	-0.013	57.252	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.028	-0.005	51.426	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.020	-0.014	50.307	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.034	0.025	50.850	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.780	0.855	43.518	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.822	-0.907	45.890	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.038	-0.017	41.031	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.010	-0.005	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.012	0.011	37.153	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.010	-0.025	35.585	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.031	0.009	34.162	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.088	0.037	31.794	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.004	-0.002	34.679	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.887	0.915	36.174	0.010	0.010	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.897	-0.939	37.205	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.053	-0.027	33.101	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.005	0.008	31.809	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.065	0.035	29.310	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.916	-1.006	32.313	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.921	0.976	26.006	0.045	0.045	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.023	0.012	30.464	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.956	33.221	0.025	0.025	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.011	0.015	35.771	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.001	0.003	34.486	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.009	-0.014	35.609	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.868	-0.935	38.326	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.070	-0.025	39.315	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.007	-0.020	38.239	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.073	-0.031	41.273	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.026	-0.002	44.103	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.032	-0.018	43.535	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.011	-0.002	45.535	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.024	-0.013	43.495	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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