FMO DATABASE

FMODB ID: ZNY4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3873814.570565
FMO2-HF: Nuclear repulsion	3755558.818266
FMO2-HF: Total energy	-118255.752299
FMO2-MP2: Total energy	-118594.225175

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.
-14.057	-5.3	11.694	-5.381	-15.067	-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 : 0.004 / q_NPA : 0.005

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	0.083	0.032	2.377	-3.957	-0.893	2.052	-1.834	-3.282	-0.009
4	A	4	ASP	-1	-0.836	-0.921	3.326	0.125	-0.011	0.008	0.385	-0.257	0.000
5	A	5	ASP	-1	-0.871	-0.931	3.958	-0.052	0.185	0.000	-0.024	-0.212	0.000
6	A	6	LEU	0	0.032	0.016	2.594	-1.498	-0.176	1.489	-0.502	-2.309	0.002
7	A	7	ASN	0	0.062	0.038	4.812	0.080	0.194	-0.001	-0.013	-0.101	0.000
8	A	8	LEU	0	-0.018	-0.002	7.607	0.099	0.099	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.024	-0.037	7.431	0.043	0.043	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.853	0.922	8.819	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.008	0.014	10.691	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.037	-0.026	12.550	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.039	-0.009	12.808	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.900	14.334	0.057	0.057	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.021	-0.007	16.413	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.034	0.027	18.323	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.026	-0.034	18.498	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.076	0.040	12.761	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.011	-0.020	17.521	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.037	-0.009	20.550	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.080	0.028	14.630	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.100	-0.059	18.084	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.901	0.936	19.308	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.957	0.992	19.404	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.011	-0.009	15.254	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.010	0.015	18.232	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.011	0.022	13.411	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.039	0.027	17.558	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.076	0.030	17.380	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.020	0.026	16.955	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.006	-0.016	14.072	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.017	0.024	12.856	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.029	-0.035	12.060	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.911	0.960	11.877	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.853	0.911	7.903	0.339	0.339	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.003	0.015	7.572	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.070	-0.037	7.968	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.029	0.013	6.507	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.026	-0.001	2.271	-0.564	-0.913	3.101	-0.558	-2.194	0.002
40	A	40	GLU	-1	-0.742	-0.849	3.941	-1.050	-0.719	0.001	-0.100	-0.232	0.000
41	A	41	ASP	-1	-0.838	-0.913	6.634	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.117	-0.068	2.295	-3.729	-1.535	2.350	-1.731	-2.812	-0.013
43	A	43	LEU	0	-0.007	-0.010	2.327	-3.432	-1.929	2.659	-0.880	-3.281	-0.004
44	A	44	ASN	0	-0.071	-0.029	4.841	0.697	0.715	-0.001	-0.011	-0.006	0.000
45	A	45	LEU	0	-0.001	0.004	7.218	0.198	0.198	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.900	0.957	7.884	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.015	0.030	5.627	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.045	0.006	10.060	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.034	0.003	12.960	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.830	0.871	11.993	-0.130	-0.130	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.071	0.034	18.671	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.036	0.009	22.443	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.939	0.971	23.637	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.871	0.946	22.569	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.006	0.018	15.217	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.003	-0.009	17.832	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.056	0.039	12.428	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.070	-0.045	12.111	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.871	-0.944	14.346	0.202	0.202	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.006	0.009	10.102	0.033	0.033	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.040	0.000	9.993	0.180	0.180	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.905	-0.958	10.912	0.373	0.373	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.846	0.915	11.343	-0.346	-0.346	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.008	-0.014	4.039	-0.390	0.069	0.036	-0.113	-0.381	0.000
65	A	65	TYR	0	-0.005	-0.001	8.660	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.906	0.955	10.881	-0.298	-0.298	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.820	-0.892	10.759	0.212	0.212	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.040	-0.012	6.096	0.129	0.129	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.032	-0.026	8.114	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.082	0.040	10.408	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.053	-0.026	8.186	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.011	-0.012	5.507	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.854	-0.935	9.552	0.027	0.027	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.939	0.982	13.258	0.094	0.094	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.020	-0.008	8.851	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.005	0.011	12.674	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.035	0.007	14.177	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.001	0.010	15.942	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.097	-0.067	14.324	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.939	-0.965	17.329	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.925	-0.965	19.677	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.020	-0.006	20.353	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.075	-0.048	20.123	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.849	-0.913	22.784	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.938	-0.958	25.686	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	86	CYM	-1	-0.809	-0.834	27.723	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.774	0.893	24.853	0.092	0.092	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.054	0.032	30.899	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.023	-0.023	32.947	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.036	-0.024	30.121	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.046	0.026	26.780	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.860	0.922	21.345	0.076	0.076	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.008	0.006	25.994	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.715	0.833	21.210	0.040	0.040	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.012	0.002	26.794	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.029	0.026	28.740	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.040	0.015	30.429	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.027	0.026	33.505	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.014	-0.007	33.345	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.037	-0.019	35.619	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.045	0.021	39.143	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.054	0.021	34.630	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.946	0.969	37.333	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.739	0.845	38.578	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.020	0.006	41.759	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.003	0.013	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.015	0.019	34.253	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.021	-0.007	38.164	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.025	0.043	38.906	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.020	-0.014	34.484	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.011	-0.010	36.305	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.057	0.031	37.793	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.013	0.000	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.018	-0.027	32.585	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.979	-0.979	35.611	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.869	0.945	38.661	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.004	-0.014	35.489	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.045	0.026	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.914	-0.950	31.216	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.044	0.001	30.135	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.102	-0.044	25.756	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.022	0.001	28.095	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.849	-0.887	22.073	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.018	-0.021	25.958	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.020	0.000	23.339	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.045	-0.021	28.058	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.003	0.005	30.050	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.029	-0.019	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.006	-0.032	33.805	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.071	-0.014	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.889	-0.937	30.199	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.838	-0.896	31.925	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.012	-0.003	27.333	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.821	-0.884	25.772	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.044	-0.048	27.651	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.022	-0.026	25.761	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.891	-0.915	22.142	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.022	-0.037	24.399	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.715	-0.834	26.804	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.052	-0.036	29.225	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.002	0.006	30.107	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.023	-0.003	33.077	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.825	0.886	35.405	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.010	-0.005	37.861	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.012	-0.005	40.917	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.031	0.018	41.533	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.006	0.000	38.115	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.831	0.883	35.545	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.889	-0.943	39.152	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.002	0.004	35.119	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.063	-0.027	33.959	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.012	0.023	32.816	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.012	0.018	36.678	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.026	0.005	38.559	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.953	0.980	41.011	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.787	0.880	42.561	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.025	-0.022	40.742	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.027	0.016	44.883	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.884	-0.934	46.599	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.038	-0.010	45.997	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.890	0.933	48.702	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.802	-0.876	48.314	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.018	0.006	51.315	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.031	0.016	53.321	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.006	-0.005	52.792	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.044	-0.008	55.019	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.060	0.055	55.384	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.058	0.015	57.223	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.022	0.017	56.190	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.021	-0.023	57.033	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.024	0.005	59.107	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.032	-0.025	62.182	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.061	-0.023	61.864	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	HIS	1	0.777	0.885	60.091	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.070	0.033	63.208	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.038	0.013	62.547	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.034	0.008	61.105	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.044	-0.045	64.389	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.024	-0.011	64.496	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.030	0.011	59.560	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.851	-0.929	60.166	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.787	-0.880	61.721	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.035	-0.017	56.551	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.754	0.851	57.138	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.018	-0.008	59.127	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.015	0.044	58.323	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.053	-0.019	54.561	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.003	0.018	52.717	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.024	-0.005	48.694	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.834	0.914	46.647	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.038	0.011	42.946	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.004	0.018	38.204	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.010	-0.007	41.110	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.006	0.009	42.571	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.025	-0.021	41.927	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.948	0.964	46.483	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.019	-0.003	49.147	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.039	0.009	51.873	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.018	-0.004	54.180	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.019	-0.001	57.153	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.013	0.001	60.064	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.001	-0.039	63.409	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.079	-0.037	65.889	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.010	0.005	64.189	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.862	-0.910	64.064	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.037	-0.021	59.186	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.002	0.006	58.628	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.016	-0.011	53.655	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.018	0.005	53.629	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.009	-0.017	50.681	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.816	-0.869	50.510	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.877	0.922	43.721	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.039	0.033	48.222	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.854	0.933	49.872	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.005	-0.005	42.466	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.044	0.033	41.259	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.000	0.016	40.248	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.010	-0.022	35.461	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.014	0.007	37.380	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.042	0.005	39.409	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.019	0.016	38.058	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.024	-0.002	40.015	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.004	0.007	42.869	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.942	0.987	45.709	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.008	-0.006	45.285	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.015	0.005	46.908	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.076	-0.019	48.621	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.059	0.025	50.691	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.929	-0.960	49.684	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.026	-0.001	52.614	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.055	-0.039	49.386	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.015	-0.015	53.329	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.028	0.034	53.976	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.047	-0.055	49.395	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.016	0.031	50.572	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.036	-0.018	46.264	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.045	0.016	45.215	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.728	-0.858	48.513	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.009	0.008	45.725	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.123	-0.073	42.625	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.001	-0.004	47.211	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.966	0.970	49.497	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.802	-0.860	48.322	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.002	-0.011	47.726	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.043	-0.017	53.568	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.953	-0.944	56.137	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.826	-0.884	54.510	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.022	-0.001	57.758	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.124	-0.091	54.407	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.077	-0.059	51.644	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.044	0.025	56.323	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.007	-0.007	58.056	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.048	-0.025	58.126	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.005	-0.003	59.729	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.003	-0.008	60.531	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.821	-0.865	61.342	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.036	-0.016	59.832	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.044	-0.017	57.660	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.024	0.013	51.317	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.049	-0.030	50.911	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.012	0.007	51.132	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.795	0.864	43.816	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.742	-0.839	45.665	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.057	-0.036	40.659	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.022	-0.032	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.036	0.003	37.043	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.019	-0.017	35.493	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.053	0.016	34.060	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.065	0.031	31.689	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.003	-0.017	34.535	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.826	0.880	36.181	0.020	0.020	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.880	-0.927	37.206	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.073	-0.042	33.522	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	GLN	0	0.002	0.015	31.554	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.087	0.039	28.974	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.916	-0.999	32.203	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.818	0.900	26.132	0.068	0.068	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.005	-0.001	30.649	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.749	0.842	33.393	0.043	0.043	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.029	0.013	36.227	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.004	0.000	34.623	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.006	-0.011	35.341	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.785	-0.885	38.461	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.054	-0.017	39.538	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.003	-0.025	38.222	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.091	-0.041	41.382	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.015	0.004	44.136	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.021	-0.008	43.428	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.004	-0.001	45.443	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.038	-0.021	43.618	0.001	0.001	0.000	0.000	0.000	0.000

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