FMO DATABASE

FMODB ID: R8M38

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3268097.404496
FMO2-HF: Nuclear repulsion	3173313.711928
FMO2-HF: Total energy	-94783.692569
FMO2-MP2: Total energy	-95065.949188

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.
-14.144	-8.67	15.235	-3.166	-17.544	-0.06

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 : -0.066 / q_NPA : -0.011

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	0.974	0.980	3.802	1.079	2.901	-0.030	-0.955	-0.838	0.001
4	A	4	ASP	-1	-0.769	-0.860	6.960	1.590	1.590	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.030	-0.018	8.863	-0.226	-0.226	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.042	-0.031	7.806	-0.295	-0.295	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.023	0.039	9.897	0.144	0.144	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.020	-0.043	5.781	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	0.006	9.577	0.082	0.082	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.041	0.029	10.860	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.021	-0.022	12.769	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.002	-0.010	13.887	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.032	-0.026	14.688	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.031	-0.026	16.443	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.821	-0.871	19.915	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.015	-0.009	21.473	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.087	0.025	23.120	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	LYS	1	1.058	1.023	19.395	0.154	0.154	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.040	0.010	19.407	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.077	-0.046	21.437	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.049	0.034	15.571	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.000	0.004	15.878	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.020	0.005	17.583	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.005	-0.003	17.801	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.000	0.001	12.379	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.037	-0.019	14.969	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.022	0.006	16.796	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.029	-0.032	14.982	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.734	-0.852	11.826	-0.696	-0.696	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.975	-0.982	13.517	-0.182	-0.182	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.053	-0.034	15.251	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.083	-0.026	10.485	0.073	0.073	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.022	0.003	8.504	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.040	-0.051	4.723	-0.540	-0.513	-0.001	-0.010	-0.015	0.000
35	A	35	ILE	0	0.012	0.016	6.283	0.454	0.454	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.907	-0.954	6.562	0.177	0.177	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.018	-0.014	8.591	0.081	0.081	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.026	0.017	10.544	0.024	0.024	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.029	-0.014	12.833	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.035	-0.003	15.129	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.001	-0.019	18.715	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.015	-0.016	20.616	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.862	-0.929	23.394	0.060	0.060	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.037	-0.008	20.491	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.012	-0.035	21.536	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.012	0.000	18.679	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.883	-0.896	17.292	0.201	0.201	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.030	0.012	20.159	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.968	0.968	22.512	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.005	-0.007	22.120	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.038	0.020	16.600	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.041	0.072	20.587	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.871	-0.945	22.729	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.102	-0.056	19.897	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.036	0.015	16.791	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.019	-0.018	21.506	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.841	0.918	23.151	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.015	0.026	20.889	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.027	-0.028	22.225	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.920	0.978	24.634	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.107	-0.055	25.360	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.016	0.000	26.516	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.061	0.039	16.851	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.900	0.940	21.418	0.090	0.090	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.033	0.015	16.659	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.937	0.974	16.810	0.102	0.102	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.948	-0.979	18.196	-0.148	-0.148	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.044	0.007	13.332	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.077	0.040	11.886	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.020	0.007	14.224	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.006	-0.004	13.989	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.020	0.015	9.525	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.959	0.981	12.331	0.316	0.316	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.897	-0.964	14.738	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.001	-0.005	9.980	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.934	0.971	6.538	1.711	1.711	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.736	0.891	13.284	0.346	0.346	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.798	0.896	15.398	0.443	0.443	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.022	0.017	11.736	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.008	-0.001	10.140	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.045	-0.018	7.466	-0.362	-0.362	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.007	-0.008	2.610	-0.920	-0.143	0.307	-0.228	-0.857	-0.002
83	A	83	ILE	0	-0.021	-0.007	4.342	0.589	0.765	-0.001	-0.020	-0.155	0.000
84	A	84	VAL	0	-0.018	-0.006	2.293	-1.954	-1.304	1.292	-0.407	-1.535	-0.003
85	A	85	LEU	0	-0.023	-0.010	4.455	0.429	0.479	-0.001	-0.015	-0.034	0.000
86	A	86	MET	0	0.029	0.013	7.705	0.251	0.251	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.018	-0.044	10.198	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.004	-0.004	13.331	0.072	0.072	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.015	-0.028	16.278	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.009	0.000	17.292	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.017	-0.003	16.860	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.031	0.017	12.500	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.037	-0.014	16.993	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.888	0.957	20.055	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.048	-0.018	18.768	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.044	0.033	19.735	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.056	0.019	14.798	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.892	0.921	15.232	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.017	-0.003	16.062	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.029	-0.018	11.686	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.018	-0.010	10.003	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.072	0.049	11.502	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.923	-0.961	13.631	-0.257	-0.257	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.006	-0.027	9.567	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.881	0.951	7.264	0.732	0.732	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.025	-0.003	10.417	-0.073	-0.073	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.122	-0.063	11.986	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.048	0.012	9.917	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.043	-0.009	5.698	-0.293	-0.293	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.864	-0.928	2.611	-3.563	-3.085	0.894	-0.334	-1.039	-0.003
111	A	111	GLY	0	-0.009	-0.022	2.429	-0.938	0.232	1.112	-0.793	-1.489	-0.005
112	A	112	ILE	0	-0.035	-0.020	3.094	0.476	-0.130	0.014	0.754	-0.162	0.000
113	A	113	LEU	0	0.013	0.014	6.227	0.497	0.497	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.038	-0.022	8.677	-0.215	-0.215	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.003	-0.009	12.274	0.049	0.049	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.843	-0.913	14.549	0.203	0.203	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.009	0.018	13.763	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.010	0.010	16.944	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.041	0.013	19.321	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.038	-0.024	20.359	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.052	0.020	19.601	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.012	-0.001	16.227	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.988	0.986	15.889	-0.226	-0.226	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.833	-0.901	17.092	0.115	0.115	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.004	-0.004	11.009	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.071	-0.056	12.284	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.958	-0.975	12.903	0.171	0.171	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.054	0.024	14.548	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	-0.003	9.538	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.922	0.974	10.633	-0.205	-0.205	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.929	-0.941	11.664	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.873	-0.945	12.077	-0.173	-0.173	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.029	-0.001	9.443	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.060	-0.023	5.838	-0.280	-0.280	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.932	0.960	2.480	-1.518	0.094	1.353	-0.541	-2.424	0.000
136	A	136	THR	0	0.039	0.009	5.052	-0.025	0.139	0.000	-0.024	-0.140	0.000
137	A	137	VAL	0	0.013	0.011	4.022	0.368	1.037	0.089	-0.140	-0.617	-0.001
138	A	138	PHE	0	0.034	0.013	6.509	-0.566	-0.566	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.022	0.020	10.131	0.095	0.095	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.023	-0.010	12.509	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.044	0.027	15.516	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.005	-0.009	18.545	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.012	0.004	21.298	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.045	-0.015	17.581	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.014	0.008	20.782	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.723	-0.892	19.960	0.296	0.296	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.862	-0.943	19.583	0.240	0.240	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.928	0.960	18.245	-0.275	-0.275	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.027	0.008	14.863	0.041	0.041	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.876	0.958	14.818	-0.239	-0.239	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.021	-0.009	15.578	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.019	-0.023	11.831	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.760	-0.867	10.416	0.630	0.630	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.859	-0.925	10.977	0.322	0.322	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.093	-0.035	12.246	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.063	-0.026	6.243	0.150	0.150	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.021	0.031	6.273	0.121	0.121	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.023	-0.019	2.327	1.035	-0.065	5.169	-2.177	-1.891	0.000
159	A	159	PHE	0	-0.016	-0.040	2.340	-7.575	-8.581	5.029	1.904	-5.928	-0.048
160	A	160	VAL	0	0.040	0.027	4.764	0.275	0.411	-0.001	-0.016	-0.119	0.000
161	A	161	TYR	0	0.027	0.000	8.486	0.070	0.070	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.010	0.012	10.038	-0.164	-0.164	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.053	0.026	13.372	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.035	-0.028	15.939	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.011	0.021	19.640	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.027	-0.033	22.181	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.053	0.049	22.451	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.045	-0.012	22.756	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.001	-0.049	25.168	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.019	-0.004	28.345	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.000	-0.001	31.645	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.800	0.882	27.656	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.921	-0.933	26.470	0.087	0.087	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.874	-0.933	25.434	0.131	0.131	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.059	0.043	20.064	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.033	0.030	22.288	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	LYS	1	1.006	0.972	23.285	-0.137	-0.137	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.018	0.024	23.132	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.060	0.029	19.237	0.015	0.015	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.025	-0.023	19.197	0.028	0.028	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.945	-0.960	20.038	0.269	0.269	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.018	0.011	16.766	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.010	0.000	13.933	0.037	0.037	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.972	0.971	16.033	-0.222	-0.222	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.767	0.876	18.019	-0.289	-0.289	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.034	0.015	13.286	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.857	0.933	11.031	-0.672	-0.672	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.881	0.958	14.385	-0.276	-0.276	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.072	-0.028	15.541	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.083	-0.040	10.611	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.934	0.956	11.073	-0.257	-0.257	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.076	-0.028	6.278	-0.215	-0.215	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.842	0.931	3.754	-2.843	-2.388	0.010	-0.164	-0.301	0.001
194	A	194	VAL	0	0.012	-0.003	6.265	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.006	-0.003	6.630	0.082	0.082	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.017	-0.011	8.672	-0.092	-0.092	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.062	0.032	12.168	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.080	-0.057	13.966	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.019	-0.002	16.998	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.004	0.010	16.663	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.011	-0.022	19.189	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.996	1.005	21.713	-0.116	-0.116	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.930	0.985	18.793	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.886	-0.956	21.722	0.132	0.132	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.010	-0.014	19.890	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.028	0.019	15.877	0.034	0.034	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.008	-0.002	17.525	0.035	0.035	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.028	-0.002	19.564	0.019	0.019	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.049	0.007	15.648	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.009	0.010	13.069	0.045	0.045	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.923	0.970	15.548	-0.164	-0.164	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.954	-0.975	18.085	0.248	0.248	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.030	-0.006	14.592	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.026	-0.006	12.091	0.114	0.114	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.028	-0.027	7.358	-0.156	-0.156	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.044	0.020	8.004	0.055	0.055	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.023	-0.020	9.031	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.033	0.035	9.191	-0.081	-0.081	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.043	-0.023	11.571	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.086	0.044	14.769	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.014	0.004	16.242	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.013	0.005	19.455	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.001	0.003	16.042	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.056	0.014	18.249	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.915	0.967	20.837	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.014	0.005	23.313	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.020	0.021	19.219	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.065	-0.032	23.642	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-1.001	-1.002	26.027	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.886	0.956	27.062	0.021	0.021	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.015	0.019	26.284	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.938	0.941	25.562	0.080	0.080	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.892	-0.938	25.856	-0.087	-0.087	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.008	0.000	23.493	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.030	-0.003	22.379	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.843	-0.922	23.044	-0.080	-0.080	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.010	-0.018	25.200	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.037	-0.013	19.298	0.014	0.014	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.961	0.982	20.762	0.124	0.124	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.906	0.964	21.958	0.051	0.051	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.855	0.933	21.038	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.019	0.007	16.970	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.786	-0.911	19.487	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.818	-0.879	21.669	0.061	0.061	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.076	-0.048	18.253	0.018	0.018	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.007	-0.010	16.037	0.036	0.036	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.084	-0.028	19.853	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.030	-0.001	20.411	-0.002	-0.002	0.000	0.000	0.000	0.000

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