FMO DATABASE

FMODB ID: YV922

Calculation Name: 2YYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHX4

Base Structure: X-ray

Registration Date: 2023-09-22

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3015416.60937
FMO2-HF: Nuclear repulsion	2923360.407417
FMO2-HF: Total energy	-92056.201953
FMO2-MP2: Total energy	-92332.447463

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.
-20.253	-13.347	23.895	-9.358	-21.438	-0.077

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 : -0.023 / 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	ARG	1	0.794	0.860	2.523	-3.978	-1.237	1.204	-1.703	-2.242	-0.014
4	A	4	ASP	-1	-0.750	-0.860	4.731	-0.688	-0.464	-0.001	-0.008	-0.214	0.000
5	A	5	GLU	-1	-0.884	-0.922	2.406	-2.152	-1.411	0.857	-0.365	-1.232	0.000
6	A	6	LEU	0	-0.013	-0.001	2.568	-3.043	-1.439	4.165	-1.380	-4.389	-0.004
7	A	7	VAL	0	0.009	0.004	2.993	1.384	0.283	0.139	1.296	-0.333	-0.001
8	A	8	ARG	1	0.817	0.884	6.253	1.529	1.529	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.007	0.005	3.834	0.025	0.257	0.001	-0.029	-0.204	0.000
10	A	10	LEU	0	-0.005	0.000	5.864	0.303	0.303	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.793	-0.887	7.680	-0.454	-0.454	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.015	-0.001	9.451	0.097	0.097	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.043	-0.031	8.727	0.087	0.087	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.016	-0.026	10.594	0.090	0.090	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.814	0.919	12.926	0.286	0.286	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.031	0.012	13.552	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.084	-0.048	16.191	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.861	-0.926	18.694	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.033	-0.012	18.555	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.012	-0.004	21.766	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.000	-0.003	23.535	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.709	-0.832	21.425	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.023	-0.007	23.976	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.101	-0.065	21.265	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.021	-0.016	18.393	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.003	-0.002	16.394	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.090	0.055	12.984	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.040	-0.029	10.471	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.028	-0.021	12.967	0.040	0.040	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.050	-0.035	15.294	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.826	-0.886	12.490	-0.465	-0.465	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.033	0.013	12.076	0.078	0.078	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.824	0.916	8.144	0.276	0.276	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.809	0.879	7.957	0.610	0.610	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.079	-0.041	3.496	-0.596	-0.027	0.039	-0.252	-0.356	0.001
36	A	36	VAL	0	-0.019	-0.005	2.552	-0.305	1.479	0.309	-0.612	-1.481	0.000
37	A	37	ARG	1	0.911	0.941	1.894	-8.306	-10.438	8.679	-3.826	-2.722	-0.042
38	A	38	LYS	1	0.847	0.915	4.628	0.355	0.449	-0.001	-0.015	-0.077	0.000
39	A	39	VAL	0	0.012	0.008	6.172	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.023	0.007	8.592	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.008	0.009	12.293	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.015	0.011	14.849	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.056	0.033	18.261	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.828	-0.920	20.757	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.017	0.017	20.310	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.010	-0.006	21.236	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.832	-0.875	22.156	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.005	-0.005	23.066	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.012	0.022	18.861	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.022	-0.007	18.321	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.814	0.885	18.810	0.055	0.055	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.918	0.960	19.699	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.031	0.012	14.903	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.066	-0.025	15.205	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.947	-0.967	16.751	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.887	-0.935	15.112	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.976	-0.977	12.414	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.020	0.001	10.612	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.764	-0.881	6.662	-0.782	-0.782	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.041	-0.021	6.845	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.004	0.011	8.870	0.122	0.122	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.017	0.009	8.902	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.039	-0.029	13.188	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.063	0.039	16.644	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.721	0.853	18.721	0.088	0.088	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.087	0.042	20.033	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.029	-0.014	20.605	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.049	-0.032	20.388	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.016	0.002	22.910	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.077	0.062	25.435	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.829	0.919	26.669	0.110	0.110	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.028	0.013	28.180	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.022	-0.028	24.537	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.031	0.024	29.558	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.052	0.025	26.351	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.021	-0.003	29.042	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.011	-0.001	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.013	0.001	28.818	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.009	0.017	26.706	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.799	0.889	25.744	0.053	0.053	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.984	0.986	25.432	0.047	0.047	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.867	0.928	22.786	0.088	0.088	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.043	0.026	20.743	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.800	-0.882	20.609	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.022	-0.042	20.011	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.011	0.027	15.799	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.006	-0.016	16.414	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.014	0.004	17.340	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.068	0.027	15.671	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.046	-0.025	13.119	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.028	-0.002	11.853	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.050	-0.045	8.841	0.032	0.032	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.018	-0.006	11.757	0.048	0.048	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.028	-0.051	10.431	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.016	-0.012	12.964	0.048	0.048	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.006	0.010	13.840	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.021	-0.023	15.864	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.015	0.012	19.373	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.006	0.005	16.018	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.012	-0.007	14.537	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.824	-0.876	17.028	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.004	-0.004	20.007	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.050	0.005	13.349	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.773	-0.891	16.742	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.910	-0.933	15.191	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.047	-0.036	12.285	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.038	0.031	15.527	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.064	-0.058	18.121	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.018	0.000	20.681	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.049	0.025	20.474	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.037	-0.007	18.086	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.013	0.012	21.307	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.013	-0.009	24.606	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.831	0.897	19.997	0.062	0.062	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.930	-0.964	23.504	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.044	-0.004	26.321	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.032	-0.017	28.901	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.076	-0.019	29.244	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.001	-0.004	29.122	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.931	-0.984	30.608	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.039	-0.014	24.720	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.017	0.005	27.363	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.028	-0.013	25.272	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.051	-0.025	27.156	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.786	-0.875	28.536	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.014	-0.014	24.989	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.001	-0.009	22.735	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.013	-0.018	23.600	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYN	0	-0.026	-0.005	24.595	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.043	-0.022	27.518	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.856	0.889	30.428	0.048	0.048	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.047	0.041	28.067	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.026	0.020	33.657	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.081	-0.044	34.414	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.099	-0.043	36.276	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.032	-0.052	39.295	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.036	0.014	37.877	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.007	-0.006	41.187	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.062	0.023	40.057	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.052	-0.044	39.906	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.013	0.008	35.443	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.001	-0.005	35.322	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.793	-0.882	36.177	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.858	0.934	32.959	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.049	0.011	30.748	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.041	0.024	31.973	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.108	-0.063	30.743	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.043	-0.003	26.326	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.023	-0.010	27.744	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.033	-0.004	29.554	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.052	-0.029	32.011	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.017	-0.019	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.012	0.009	34.674	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.025	-0.006	36.459	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.009	-0.006	38.194	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.061	-0.036	40.678	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.011	0.006	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.013	0.001	44.435	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.014	0.012	45.489	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.065	-0.025	44.437	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.873	-0.938	45.077	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.043	-0.020	43.803	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.025	-0.006	38.801	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.722	-0.868	39.034	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.025	-0.035	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.012	0.004	32.860	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.064	-0.024	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.010	0.003	27.524	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.009	-0.006	27.957	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.008	0.015	23.782	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.034	0.016	26.708	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.054	-0.045	27.763	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.093	0.036	30.825	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.002	0.006	31.728	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.060	-0.027	34.299	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.004	-0.012	30.236	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.051	0.037	34.851	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.023	-0.024	37.820	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.785	0.882	33.228	0.069	0.069	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.045	-0.003	35.672	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.831	-0.895	37.371	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.006	-0.002	36.943	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.844	-0.884	38.944	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.021	-0.010	36.286	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	0.008	33.237	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.010	31.102	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.006	-0.023	30.562	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.042	0.032	30.053	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.857	-0.895	30.960	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.005	0.011	33.458	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.913	0.932	36.354	0.048	0.048	0.000	0.000	0.000	0.000
192	A	192	HIS	0	0.054	0.017	39.120	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.031	-0.022	41.178	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.011	0.023	39.115	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.014	0.014	42.449	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.024	0.001	44.369	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.799	-0.882	42.435	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.009	42.175	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.011	-0.007	44.003	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.967	-0.984	47.434	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.753	0.865	41.102	0.039	0.039	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.022	0.018	46.300	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.026	-0.014	40.099	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.027	-0.009	40.987	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.007	-0.016	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.013	-0.001	35.009	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.006	-0.019	34.616	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.015	-0.008	31.358	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.068	0.057	30.902	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	HIS	1	0.724	0.855	26.529	0.061	0.061	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.012	-0.039	23.909	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.846	-0.935	24.971	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.021	-0.030	25.420	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.753	-0.866	22.396	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.008	0.013	21.069	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.011	-0.003	20.062	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.065	0.035	17.245	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.025	-0.024	14.791	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.853	0.933	14.098	0.033	0.033	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.018	0.024	14.398	0.033	0.033	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.028	-0.003	9.432	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.013	0.001	9.607	0.070	0.070	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.047	0.028	9.827	0.127	0.127	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.012	-0.004	8.363	0.105	0.105	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.041	-0.035	4.193	-0.223	-0.037	0.000	-0.029	-0.157	0.000
226	A	226	GLU	-1	-0.864	-0.934	6.355	0.741	0.741	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.021	-0.015	8.731	0.050	0.050	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.866	0.960	5.542	0.684	0.684	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.060	-0.050	2.854	-4.498	-2.523	4.146	-1.453	-4.667	-0.017
230	A	230	GLY	0	-0.004	0.014	4.740	-0.275	-0.115	-0.001	-0.024	-0.134	0.000
231	A	231	LEU	0	-0.060	-0.031	2.411	-1.169	-1.340	4.359	-0.958	-3.230	0.000
232	A	232	PRO	0	0.022	0.032	5.886	0.070	0.070	0.000	0.000	0.000	0.000
233	A	233	TRP	0	-0.062	-0.045	8.812	-0.094	-0.094	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.019	0.017	11.264	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.009	0.002	14.588	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.064	-0.031	15.668	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.774	-0.875	19.081	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.137	-0.097	22.556	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.055	0.043	25.501	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.010	-0.015	28.033	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.000	0.012	30.571	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.060	-0.040	30.595	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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