FMO DATABASE

FMODB ID: QVM9Y

Calculation Name: 2DZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DZP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U094

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3270563.569944
FMO2-HF: Nuclear repulsion	3175778.265484
FMO2-HF: Total energy	-94785.304459
FMO2-MP2: Total energy	-95067.516308

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.
-12.209	-7.828	16.047	-2.822	-17.606	-0.039

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 : -0.060 / q_NPA : -0.009

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	LYS	1	1.010	1.002	3.802	2.028	3.964	-0.030	-0.980	-0.926	0.001
4	A	4	ASP	-1	-0.785	-0.862	6.894	1.023	1.023	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.005	0.002	8.479	-0.100	-0.100	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.041	-0.038	7.556	-0.190	-0.190	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.012	0.030	9.659	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.021	-0.046	5.740	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.014	9.710	0.135	0.135	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.011	0.002	10.674	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.015	-0.017	12.563	0.076	0.076	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.011	0.002	13.918	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.030	-0.024	14.677	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.035	-0.027	16.448	0.041	0.041	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.787	-0.832	19.936	-0.176	-0.176	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.020	-0.003	21.481	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.073	0.027	23.070	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.955	0.958	19.311	0.226	0.226	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	-0.003	19.385	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.021	-0.030	21.380	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.024	15.580	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.009	0.002	16.159	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.021	0.010	17.526	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.001	-0.006	17.803	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.014	0.009	12.134	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.037	-0.023	14.904	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.010	0.010	16.758	0.027	0.027	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.007	-0.020	15.075	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.742	-0.835	11.750	-1.086	-1.086	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.883	-0.922	13.466	-0.384	-0.384	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.055	-0.038	15.195	0.047	0.047	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.077	-0.019	10.406	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.026	-0.002	8.593	0.058	0.058	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.042	-0.047	4.647	-0.752	-0.730	-0.001	-0.012	-0.007	0.000
35	A	35	ILE	0	0.019	0.019	6.169	0.582	0.582	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.883	-0.938	6.400	-0.598	-0.598	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.017	-0.010	8.487	0.177	0.177	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.034	0.022	10.566	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.027	-0.015	12.681	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.041	-0.005	15.145	0.040	0.040	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.002	-0.019	18.739	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.023	-0.043	20.644	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.863	-0.909	23.479	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.029	0.000	20.381	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.009	-0.032	21.592	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.016	-0.001	18.828	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.859	-0.888	17.408	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.028	0.015	20.236	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.875	0.905	22.640	0.064	0.064	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.004	-0.005	22.428	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.027	0.012	16.813	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.049	0.060	20.650	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.791	-0.891	22.788	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.078	-0.029	19.887	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.028	0.018	16.920	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.026	-0.023	21.542	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.809	0.876	22.931	0.171	0.171	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.016	0.020	20.914	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.027	-0.024	22.224	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.942	0.984	24.647	0.092	0.092	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.110	-0.052	25.081	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.035	0.025	26.510	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.050	0.031	16.900	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.804	0.869	21.462	0.192	0.192	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.016	0.016	16.424	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.860	0.903	16.782	0.143	0.143	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.844	-0.898	18.149	-0.232	-0.232	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.039	0.009	13.359	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.068	0.032	11.704	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.011	0.010	14.169	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.005	-0.001	13.786	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.000	0.004	9.246	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.978	0.986	12.273	0.374	0.374	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.846	-0.902	14.663	-0.384	-0.384	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.023	-0.009	9.982	0.047	0.047	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.851	0.899	6.613	2.028	2.028	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.722	0.851	13.352	0.410	0.410	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.804	0.898	15.496	0.567	0.567	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.012	-0.003	11.873	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.038	0.019	10.063	0.058	0.058	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.080	-0.043	7.519	-0.407	-0.407	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.020	0.016	2.745	-0.845	-0.049	0.285	-0.211	-0.869	-0.001
83	A	83	ILE	0	-0.012	-0.008	4.417	0.458	0.642	0.000	-0.023	-0.161	0.000
84	A	84	VAL	0	-0.021	-0.007	2.410	-1.995	-1.264	1.066	-0.382	-1.415	-0.003
85	A	85	LEU	0	-0.025	-0.010	4.479	0.433	0.483	-0.001	-0.014	-0.036	0.000
86	A	86	MET	0	0.038	0.018	7.715	0.242	0.242	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.028	-0.037	10.240	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.001	-0.004	13.364	0.072	0.072	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.016	-0.046	16.244	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.012	-0.002	17.319	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.010	-0.008	16.893	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.017	0.014	12.631	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.027	-0.011	16.987	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.912	0.969	20.053	0.050	0.050	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.041	-0.008	18.723	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.053	0.036	19.724	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.048	0.011	14.869	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.876	0.916	15.195	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.025	-0.009	16.005	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.026	-0.025	11.648	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.014	-0.018	10.086	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.073	0.047	11.433	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.825	-0.887	13.547	-0.275	-0.275	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.000	-0.011	9.442	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.837	0.932	6.570	0.748	0.748	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.013	0.000	10.325	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.115	-0.059	12.168	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.039	0.019	9.823	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.003	0.009	5.656	-0.359	-0.359	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.815	-0.898	2.487	-3.540	-3.324	1.453	-0.456	-1.213	-0.004
111	A	111	GLY	0	0.004	-0.013	2.437	-0.455	0.735	1.240	-0.798	-1.632	-0.005
112	A	112	ILE	0	-0.041	-0.021	3.068	0.337	-0.313	0.016	0.803	-0.170	0.000
113	A	113	LEU	0	0.014	0.011	6.247	0.546	0.546	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.031	-0.021	8.736	-0.209	-0.209	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.009	-0.015	12.322	0.059	0.059	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.832	-0.905	14.650	0.095	0.095	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.001	0.009	13.633	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.017	0.014	17.044	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.028	0.005	19.351	0.020	0.020	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.035	-0.020	20.399	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.049	0.024	19.649	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.018	0.001	16.200	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.935	0.953	15.784	-0.310	-0.310	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.833	-0.910	16.906	0.181	0.181	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.016	0.000	10.762	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.070	-0.050	11.753	0.042	0.042	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.977	-0.983	12.636	0.352	0.352	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.042	0.018	14.603	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.020	0.009	9.544	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.870	0.938	10.662	-0.372	-0.372	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.865	-0.906	11.842	0.137	0.137	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.859	-0.924	11.905	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.010	0.004	9.636	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.092	-0.049	5.915	-0.257	-0.257	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.910	0.952	2.359	-2.543	-2.023	3.383	-0.809	-3.095	0.003
136	A	136	THR	0	0.045	0.011	5.060	-0.297	-0.126	0.000	-0.038	-0.133	0.000
137	A	137	VAL	0	-0.007	0.001	4.170	0.527	1.130	0.061	-0.126	-0.539	0.000
138	A	138	PHE	0	0.033	0.015	6.675	-0.549	-0.549	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.019	0.012	10.335	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.019	-0.002	12.807	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.045	0.030	15.826	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.021	0.008	18.683	0.016	0.016	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.028	-0.003	21.163	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.035	-0.021	17.888	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.007	0.004	21.082	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.687	-0.851	20.063	0.218	0.218	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.844	-0.929	19.838	0.215	0.215	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.926	0.958	18.419	-0.197	-0.197	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.015	0.009	15.281	0.042	0.042	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.796	0.894	14.667	-0.388	-0.388	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.000	0.000	15.764	0.040	0.040	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.010	-0.015	12.112	0.039	0.039	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.774	-0.882	10.852	0.719	0.719	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.848	-0.914	11.106	0.520	0.520	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.032	0.009	12.331	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.072	-0.038	6.492	0.161	0.161	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.042	0.030	6.238	0.132	0.132	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.037	-0.017	2.310	0.799	-0.147	5.592	-2.669	-1.977	0.002
159	A	159	PHE	0	0.006	-0.023	2.347	-5.394	-6.514	2.955	3.107	-4.941	-0.033
160	A	160	VAL	0	0.026	0.013	5.114	0.411	0.522	-0.001	-0.007	-0.103	0.000
161	A	161	TYR	0	-0.023	-0.026	8.507	-0.171	-0.171	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.007	0.010	10.003	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.054	0.024	13.357	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.037	-0.028	15.938	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.012	0.022	19.647	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.030	-0.034	22.226	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.059	0.054	22.484	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.047	-0.015	22.781	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.014	-0.049	25.229	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.033	0.014	28.411	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.007	0.003	31.898	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.824	0.888	27.206	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.840	-0.884	26.389	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.886	-0.922	25.421	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.071	0.044	19.811	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.050	0.028	22.271	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.926	0.931	22.973	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.014	0.026	23.323	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.051	0.023	19.115	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.023	-0.022	18.690	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.882	-0.932	19.482	0.142	0.142	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.008	0.010	16.450	0.015	0.015	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.004	0.000	13.268	0.026	0.026	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.882	0.925	15.608	-0.081	-0.081	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.787	0.879	17.698	-0.146	-0.146	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.037	0.015	13.138	0.021	0.021	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.851	0.933	10.260	-0.363	-0.363	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.835	0.924	14.100	-0.178	-0.178	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.057	-0.026	15.645	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.089	-0.033	10.762	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.972	0.992	11.070	-0.445	-0.445	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.073	-0.026	6.457	0.128	0.128	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.824	0.910	3.266	-3.618	-3.051	0.029	-0.207	-0.389	0.001
194	A	194	VAL	0	0.008	-0.011	6.027	-0.162	-0.162	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.007	0.000	6.703	-0.090	-0.090	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.011	-0.013	8.503	0.116	0.116	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.059	0.032	12.214	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.073	-0.055	14.011	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.017	-0.001	17.055	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.014	0.001	16.724	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.042	-0.044	19.285	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.895	0.950	21.824	0.051	0.051	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.931	0.986	18.251	0.119	0.119	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.815	-0.908	21.495	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.024	-0.010	19.873	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.019	0.013	15.561	0.016	0.016	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.002	0.002	16.982	0.017	0.017	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.007	0.011	18.775	0.022	0.022	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.033	0.000	15.138	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.009	0.009	12.103	0.030	0.030	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.806	0.901	14.754	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.874	-0.921	17.223	0.104	0.104	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.013	0.009	13.883	0.019	0.019	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.029	-0.006	11.309	0.066	0.066	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.021	-0.022	6.719	-0.103	-0.103	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.047	0.025	7.677	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.021	-0.021	8.564	0.092	0.092	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.015	0.029	9.202	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.037	-0.022	11.669	0.092	0.092	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.089	0.046	14.876	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.018	0.005	16.152	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.019	0.009	19.553	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.004	0.006	15.836	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.035	0.002	17.993	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.880	0.953	20.633	0.140	0.140	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.015	0.007	22.979	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.030	0.026	19.297	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.062	-0.030	23.465	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.907	-0.951	25.907	-0.112	-0.112	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.827	0.910	26.920	0.144	0.144	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.023	0.026	26.156	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.950	0.951	25.427	0.164	0.164	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.893	-0.944	25.737	-0.191	-0.191	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.027	-0.005	23.366	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.022	-0.008	21.862	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.844	-0.919	22.924	-0.218	-0.218	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.001	-0.015	25.076	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.035	-0.010	19.377	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.837	0.905	20.730	0.304	0.304	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.853	0.912	21.839	0.184	0.184	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.862	0.923	21.113	0.163	0.163	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.016	0.001	17.033	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.742	-0.843	19.636	-0.200	-0.200	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.833	-0.874	21.828	-0.117	-0.117	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.056	-0.038	18.295	0.021	0.021	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.008	-0.013	16.018	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.087	-0.030	19.930	0.023	0.023	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.022	-0.004	20.510	0.010	0.010	0.000	0.000	0.000	0.000

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