FMO DATABASE

FMODB ID: KG813

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	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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3277475.387914
FMO2-HF: Nuclear repulsion	3182689.315557
FMO2-HF: Total energy	-94786.072356
FMO2-MP2: Total energy	-95068.187921

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.
-17.324	-12.013	19.574	-5.095	-19.79	-0.051

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 : -0.059 / q_NPA : -0.018

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	0.938	0.966	3.835	2.545	4.248	-0.027	-0.845	-0.832	0.002
4	A	4	ASP	-1	-0.806	-0.865	7.080	1.503	1.503	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.021	0.011	8.419	-0.128	-0.128	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.060	-0.052	7.045	-0.262	-0.262	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.031	0.031	9.114	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.018	-0.017	5.776	-0.200	-0.200	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.008	9.582	0.170	0.170	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.002	-0.008	10.425	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.021	-0.025	12.342	0.060	0.060	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.011	0.007	13.525	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.013	-0.014	14.270	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.012	-0.015	16.096	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.798	-0.840	19.210	-0.174	-0.174	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.009	-0.001	20.618	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.062	0.022	22.288	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.922	0.953	18.935	0.235	0.235	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.006	18.970	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.020	-0.022	20.953	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.012	15.377	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.001	0.004	16.010	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.018	0.004	17.108	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.001	-0.010	17.625	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.010	0.010	11.730	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.035	-0.027	14.781	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.007	0.019	16.813	0.031	0.031	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.002	-0.020	15.094	0.044	0.044	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.763	-0.841	11.386	-1.195	-1.195	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.864	-0.907	13.351	-0.439	-0.439	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.032	-0.010	15.173	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.031	0.005	10.236	0.025	0.025	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.019	-0.016	8.110	0.105	0.105	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.032	-0.022	4.220	-0.967	-0.889	0.000	-0.028	-0.050	0.000
35	A	35	ILE	0	0.025	0.014	5.550	0.685	0.685	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.845	-0.905	6.086	-0.506	-0.506	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.015	-0.008	8.183	0.175	0.175	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.044	0.018	10.272	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.026	-0.023	12.563	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.038	0.001	14.823	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.008	-0.024	18.333	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.012	-0.043	20.407	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.861	-0.898	23.124	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.026	0.002	20.482	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.018	-0.037	21.477	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.013	0.003	19.138	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.856	-0.890	16.934	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.025	0.010	19.782	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.856	0.899	21.999	0.044	0.044	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.022	0.005	22.087	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.006	0.019	16.493	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.037	0.039	20.177	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.786	-0.887	22.450	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.063	-0.027	19.700	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.025	0.017	16.585	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.012	-0.013	21.260	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.785	0.857	22.314	0.165	0.165	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.008	0.013	20.716	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.005	-0.008	22.155	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.907	0.959	24.528	0.079	0.079	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.059	-0.037	25.148	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.015	0.030	26.294	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.001	-0.007	16.845	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.808	0.880	21.508	0.193	0.193	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.032	0.011	16.286	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.883	0.910	16.713	0.125	0.125	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.830	-0.889	17.380	-0.248	-0.248	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.037	0.016	13.001	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.032	0.016	11.628	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.009	-0.004	13.968	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.002	0.005	13.373	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.000	0.008	9.240	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.935	0.966	11.836	0.425	0.425	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.815	-0.885	14.373	-0.411	-0.411	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.024	-0.009	9.913	0.047	0.047	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.790	0.864	6.292	2.165	2.165	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.747	0.856	13.148	0.423	0.423	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.807	0.893	15.363	0.596	0.596	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.015	-0.004	11.919	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.024	0.012	9.970	0.048	0.048	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.055	-0.036	7.312	-0.421	-0.421	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.007	0.012	2.662	-0.822	0.021	0.484	-0.259	-1.068	-0.001
83	A	83	ILE	0	-0.011	-0.003	4.210	0.283	0.578	0.003	-0.050	-0.248	0.000
84	A	84	VAL	0	-0.011	-0.004	2.460	-3.000	-1.669	1.078	-0.720	-1.689	-0.006
85	A	85	LEU	0	-0.019	-0.001	4.153	0.443	0.515	0.000	-0.023	-0.049	0.000
86	A	86	MET	0	0.040	0.021	7.495	0.278	0.278	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.038	-0.031	9.965	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.009	-0.006	13.333	0.078	0.078	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.004	-0.038	16.030	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.009	0.000	17.205	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.013	-0.022	16.723	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.009	0.021	12.765	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.003	-0.008	16.993	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.926	0.964	20.121	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.034	-0.003	18.584	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.032	0.032	20.169	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.027	-0.005	15.119	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.863	0.903	15.282	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.013	-0.010	15.939	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.014	0.001	11.645	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.003	0.001	10.126	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.082	0.049	11.512	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.832	-0.889	13.750	-0.272	-0.272	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.020	0.011	9.098	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.833	0.936	6.770	0.729	0.729	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.017	0.012	10.619	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.107	-0.064	11.933	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.022	0.010	9.798	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.018	0.003	5.462	-0.351	-0.351	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.801	-0.899	2.435	-3.436	-3.248	1.417	-0.444	-1.161	-0.003
111	A	111	GLY	0	0.002	-0.007	2.673	0.212	1.483	1.069	-0.693	-1.647	-0.005
112	A	112	ILE	0	-0.051	-0.023	3.243	-0.522	-0.900	0.009	0.519	-0.150	0.000
113	A	113	LEU	0	0.019	0.020	6.390	0.578	0.578	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.021	-0.022	8.738	-0.227	-0.227	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.019	-0.005	12.451	0.062	0.062	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.787	-0.890	14.937	0.143	0.143	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.019	-0.001	13.449	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.026	0.018	16.944	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.016	-0.004	19.342	0.019	0.019	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.035	-0.019	20.380	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.064	0.039	19.797	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.022	0.001	16.117	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.932	0.955	15.635	-0.366	-0.366	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.834	-0.910	16.555	0.218	0.218	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.011	-0.005	10.894	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.064	-0.056	11.628	0.046	0.046	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.899	-0.933	12.543	0.404	0.404	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.022	0.014	14.681	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.025	-0.007	9.570	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.774	0.863	10.645	-0.358	-0.358	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.839	-0.884	12.035	0.163	0.163	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.848	-0.921	12.016	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.008	0.009	9.804	-0.127	-0.127	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.100	-0.050	6.028	-0.303	-0.303	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.932	0.958	2.415	-2.775	-2.381	3.307	-0.706	-2.996	0.000
136	A	136	THR	0	0.022	0.013	5.224	-0.133	0.033	-0.001	-0.030	-0.135	0.000
137	A	137	VAL	0	-0.007	-0.005	3.836	0.151	0.839	0.218	-0.184	-0.722	-0.001
138	A	138	PHE	0	0.026	0.014	6.462	-0.618	-0.621	-0.001	-0.002	0.006	0.000
139	A	139	LEU	0	0.011	0.007	9.943	0.027	0.027	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.016	-0.003	12.568	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.068	0.052	15.609	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.012	0.001	18.486	0.019	0.019	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.014	-0.003	20.550	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.047	-0.033	17.366	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.014	0.017	20.545	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.695	-0.843	19.738	0.284	0.284	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.843	-0.929	19.180	0.274	0.274	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.932	0.965	18.442	-0.239	-0.239	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.025	0.010	14.982	0.047	0.047	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.780	0.878	14.097	-0.488	-0.488	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.004	0.001	15.398	0.048	0.048	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.006	-0.007	12.156	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.745	-0.838	10.319	0.927	0.927	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.828	-0.903	10.998	0.649	0.649	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.014	0.023	12.375	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.074	-0.035	6.531	0.157	0.157	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.021	0.006	6.180	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.026	-0.019	2.113	1.446	0.410	5.750	-2.700	-2.013	0.001
159	A	159	PHE	0	0.009	-0.017	2.125	-8.665	-10.292	6.117	1.649	-6.139	-0.044
160	A	160	VAL	0	0.033	0.012	4.682	0.519	0.644	-0.001	-0.015	-0.109	0.000
161	A	161	TYR	0	-0.042	-0.051	8.423	-0.162	-0.162	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.012	0.012	9.978	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.040	0.017	12.868	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.022	-0.029	15.643	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.015	0.018	19.338	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.029	-0.019	22.002	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.005	0.024	22.092	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.081	-0.043	22.699	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.004	-0.027	24.737	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.028	0.007	27.716	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.021	0.008	31.100	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.806	0.872	26.642	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.756	-0.823	25.673	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.844	-0.882	24.749	0.021	0.021	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.083	0.044	19.161	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.045	0.032	21.595	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.877	0.907	22.384	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.040	0.029	22.997	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.027	0.015	18.567	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.006	-0.025	18.090	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.856	-0.910	19.074	0.197	0.197	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.008	0.016	15.872	0.019	0.019	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.001	0.002	12.856	0.035	0.035	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.866	0.919	15.360	-0.118	-0.118	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.768	0.864	17.839	-0.201	-0.201	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.064	0.024	13.011	0.018	0.018	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.826	0.898	9.782	-0.588	-0.588	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.791	0.903	14.144	-0.251	-0.251	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.050	-0.022	15.398	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.089	-0.036	10.283	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.938	0.961	10.777	-0.544	-0.544	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.081	-0.046	6.146	0.251	0.251	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.833	0.910	3.131	-5.087	-3.886	0.152	-0.564	-0.788	0.006
194	A	194	VAL	0	0.013	-0.001	5.784	-0.315	-0.315	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.003	0.003	6.223	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.011	-0.004	7.997	0.105	0.105	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.060	0.037	11.805	-0.084	-0.084	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.083	-0.061	13.862	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.001	0.000	17.206	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.028	-0.001	16.324	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.016	-0.045	19.079	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.849	0.924	21.804	0.027	0.027	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.929	0.974	17.769	0.126	0.126	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.798	-0.895	20.806	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.001	-0.014	19.218	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.021	0.016	15.076	0.022	0.022	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.007	-0.002	16.517	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.012	0.016	18.576	0.025	0.025	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.036	-0.001	14.739	0.026	0.026	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.007	0.016	11.503	0.038	0.038	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.829	0.914	14.426	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.887	-0.934	16.939	0.134	0.134	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.025	0.020	13.914	0.025	0.025	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.030	-0.014	10.838	0.106	0.106	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.012	-0.008	6.228	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.066	0.031	7.560	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.028	-0.019	8.374	0.110	0.110	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.009	0.007	8.889	-0.117	-0.117	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.036	-0.021	11.450	0.094	0.094	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.087	0.048	14.604	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.007	-0.014	16.090	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.019	0.012	19.510	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.011	0.009	15.591	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.041	0.007	17.829	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.894	0.946	20.535	0.132	0.132	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.003	0.004	22.526	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.023	0.006	19.194	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.047	-0.025	23.485	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.879	-0.905	25.983	-0.113	-0.113	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.823	0.908	26.640	0.145	0.145	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.024	0.021	26.284	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.951	0.959	25.141	0.167	0.167	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.892	-0.936	25.584	-0.196	-0.196	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	-0.009	23.262	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.012	0.000	21.525	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.842	-0.924	22.734	-0.232	-0.232	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.006	-0.005	25.045	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.037	-0.009	19.280	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.837	0.906	20.663	0.335	0.335	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.842	0.912	21.678	0.203	0.203	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.829	0.899	20.788	0.156	0.156	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.014	-0.005	16.674	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.755	-0.854	19.244	-0.218	-0.218	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.846	-0.888	21.595	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.032	-0.032	17.845	0.022	0.022	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.007	-0.010	15.336	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.082	-0.026	19.258	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.038	-0.028	20.186	0.012	0.012	0.000	0.000	0.000	0.000

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