FMO DATABASE

FMODB ID: 5JYZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3020258.634583
FMO2-HF: Nuclear repulsion	2928204.025961
FMO2-HF: Total energy	-92054.608622
FMO2-MP2: Total energy	-92331.180154

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.
-17.96	-15.638	29.475	-11.493	-20.311	-0.068

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 : -0.029 / q_NPA : -0.015

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	0.812	0.868	2.658	-3.265	-0.518	0.714	-1.442	-2.019	-0.009
4	A	4	ASP	-1	-0.771	-0.876	4.859	-0.784	-0.572	-0.001	-0.009	-0.203	0.000
5	A	5	GLU	-1	-0.997	-0.999	2.669	-2.799	-1.916	0.272	-0.221	-0.934	0.000
6	A	6	LEU	0	0.001	0.003	2.594	-2.757	-1.263	3.845	-1.302	-4.038	-0.001
7	A	7	VAL	0	0.008	-0.001	3.023	1.220	0.494	0.119	0.929	-0.321	0.000
8	A	8	ARG	1	0.940	0.981	6.101	1.627	1.627	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.006	-0.002	3.983	0.055	0.280	0.000	-0.025	-0.200	0.000
10	A	10	LEU	0	0.003	0.009	5.930	0.296	0.296	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.813	-0.886	7.810	-0.467	-0.467	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.034	-0.016	9.132	0.098	0.098	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.050	-0.039	8.596	0.093	0.093	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.015	-0.011	10.539	0.081	0.081	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.849	0.928	12.801	0.233	0.233	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.004	-0.003	13.629	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.095	-0.052	15.974	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.855	-0.927	18.554	-0.193	-0.193	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.042	-0.012	18.325	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.014	-0.008	21.842	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.008	-0.003	23.507	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.702	-0.828	21.522	-0.130	-0.130	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.022	-0.012	23.900	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.103	-0.060	21.529	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.019	-0.007	18.491	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.030	0.012	16.423	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.089	0.047	12.791	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.040	-0.028	10.272	0.027	0.027	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.040	-0.022	12.875	0.040	0.040	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.037	-0.031	15.109	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.850	-0.898	12.155	-0.531	-0.531	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.041	0.021	11.703	0.093	0.093	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.833	0.915	7.871	0.256	0.256	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.803	0.877	7.690	0.724	0.724	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.065	-0.029	3.651	-1.404	-0.909	0.028	-0.252	-0.273	0.001
36	A	36	VAL	0	-0.029	-0.011	2.480	-0.805	1.321	0.515	-0.812	-1.829	0.001
37	A	37	ARG	1	0.939	0.955	1.764	-5.284	-13.374	17.572	-6.287	-3.196	-0.047
38	A	38	LYS	1	0.837	0.916	4.479	0.306	0.441	-0.001	-0.042	-0.093	0.000
39	A	39	VAL	0	0.011	0.012	6.135	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.033	0.018	8.596	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.015	0.014	12.180	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.013	0.000	14.587	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.057	0.041	18.080	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.837	-0.933	20.978	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.019	0.025	20.089	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.021	-0.037	21.028	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.839	-0.896	22.010	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.015	-0.002	22.971	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.047	0.028	18.666	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.022	-0.010	18.312	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.836	0.900	18.471	0.054	0.054	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.912	0.953	19.811	0.023	0.023	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.033	0.014	14.786	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.061	-0.021	14.852	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.962	-0.975	16.462	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.899	-0.935	14.981	0.044	0.044	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.966	-0.974	12.056	0.053	0.053	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.019	0.001	10.675	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.792	-0.895	6.588	-0.682	-0.682	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.040	-0.022	6.545	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.010	0.013	8.605	0.153	0.153	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.000	0.003	8.928	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.015	-0.024	13.170	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.012	0.017	16.716	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.733	0.855	18.841	0.069	0.069	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.047	0.019	19.734	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.040	-0.040	20.154	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.077	-0.040	19.983	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.023	0.010	23.149	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.069	0.050	25.408	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.894	0.962	27.190	0.110	0.110	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.009	0.009	28.245	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.021	-0.019	24.666	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.038	0.017	29.226	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.044	0.027	26.089	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.023	-0.006	28.881	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.027	0.001	30.525	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.002	-0.008	28.647	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.020	0.017	26.512	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.815	0.899	25.395	0.059	0.059	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.976	0.976	25.116	0.049	0.049	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.904	0.977	22.421	0.090	0.090	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.049	0.020	20.558	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.811	-0.881	20.338	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.017	-0.017	19.212	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.020	0.021	15.680	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.016	-0.026	15.847	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.015	0.002	16.527	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.062	0.022	15.157	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.058	-0.032	12.314	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.025	-0.004	10.856	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.054	-0.033	8.379	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.003	-0.008	11.351	0.060	0.060	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.019	-0.044	10.112	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.031	-0.014	12.830	0.057	0.057	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.002	0.000	13.869	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.005	-0.027	15.994	0.034	0.034	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.017	0.013	19.665	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.004	-0.001	16.051	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.015	0.005	14.698	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.846	-0.896	17.095	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.015	-0.007	20.372	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.063	-0.007	13.592	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.763	-0.891	17.254	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.938	-0.954	15.208	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.044	-0.038	12.805	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.057	0.017	15.997	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.056	-0.050	18.467	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.009	0.000	21.045	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.072	0.039	20.961	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.049	-0.011	18.292	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.012	0.004	21.592	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.015	-0.003	24.785	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.904	0.944	20.096	0.023	0.023	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.992	-0.979	23.695	0.035	0.035	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.065	-0.035	26.490	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.045	-0.036	29.354	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.078	-0.010	29.476	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.030	0.021	29.451	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.921	-0.979	30.841	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.081	-0.041	25.172	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.022	0.001	27.566	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.017	-0.007	25.112	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.032	-0.013	26.964	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.872	-0.923	28.585	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.076	0.021	24.603	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.002	-0.013	22.935	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.002	-0.015	23.574	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	LYN	0	-0.087	-0.009	24.708	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.117	-0.064	27.234	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.936	0.890	30.224	0.036	0.036	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.018	0.019	28.340	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.004	0.018	33.587	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.047	-0.017	34.554	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.077	-0.032	36.509	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.052	-0.057	39.408	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.043	0.018	38.038	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.025	-0.010	41.333	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.064	0.040	40.095	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.045	-0.035	40.614	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.006	0.004	35.556	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.004	-0.019	35.486	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.797	-0.897	36.954	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.885	0.947	32.927	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.044	0.011	31.373	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.079	0.046	31.973	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.086	-0.044	31.049	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.094	-0.027	27.013	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.008	-0.020	28.240	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.073	-0.013	29.999	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.037	-0.021	32.378	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.000	-0.013	34.574	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.011	0.005	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.037	-0.007	36.783	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.019	0.007	38.434	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.065	-0.042	40.814	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.036	-0.027	42.727	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.012	0.005	44.796	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.010	0.002	45.403	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.068	-0.040	44.132	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.830	-0.898	46.088	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.056	-0.030	43.688	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.019	-0.004	38.659	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.768	-0.891	39.415	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.019	-0.046	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.029	-0.003	32.974	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.082	0.044	31.767	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.014	0.002	27.458	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.028	-0.010	27.627	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.015	0.031	24.552	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.021	0.013	27.192	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.072	-0.047	28.086	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.116	0.055	31.020	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.001	0.011	31.948	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.033	-0.001	34.653	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.004	-0.028	30.449	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.020	0.008	35.081	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.033	-0.032	38.132	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.838	0.929	33.415	0.060	0.060	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.040	-0.004	35.717	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.816	-0.892	37.333	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.013	-0.006	36.633	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.826	-0.877	38.653	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.013	-0.008	36.264	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.000	32.990	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.000	31.015	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.022	-0.010	30.640	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.039	0.024	30.368	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.868	-0.912	31.283	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.007	0.018	33.648	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.916	0.941	36.343	0.041	0.041	0.000	0.000	0.000	0.000
192	A	192	HIS	0	0.061	0.026	39.386	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.042	-0.043	41.597	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.024	0.021	39.323	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.004	0.018	42.568	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.026	0.001	44.763	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.786	-0.861	42.694	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.026	42.088	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.018	-0.008	44.117	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.950	-0.962	47.382	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.755	0.868	41.452	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.001	-0.002	46.095	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.019	-0.011	40.205	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.004	0.008	40.958	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.013	-0.021	36.915	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.004	0.005	35.382	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.035	-0.032	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.038	0.002	31.282	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.063	0.049	31.381	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	HIS	1	0.719	0.844	26.662	0.051	0.051	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.032	-0.050	23.866	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.898	-0.958	25.602	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.000	-0.008	26.436	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.761	-0.857	22.657	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.034	0.008	21.466	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.008	-0.014	20.066	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.073	0.053	17.551	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.037	-0.024	14.869	0.019	0.019	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.866	0.944	14.272	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.028	0.038	14.646	0.040	0.040	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.028	-0.010	9.576	0.037	0.037	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.018	-0.013	10.081	0.093	0.093	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.044	0.026	10.011	0.142	0.142	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.025	-0.011	8.421	0.112	0.112	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.046	-0.036	4.510	-0.123	0.014	-0.001	-0.016	-0.121	0.000
226	A	226	GLU	-1	-0.864	-0.933	6.407	0.941	0.941	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.028	-0.005	8.759	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.867	0.946	5.494	0.476	0.476	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.057	-0.047	2.893	-4.177	-2.172	3.455	-1.251	-4.209	-0.013
230	A	230	GLY	0	-0.004	0.018	4.950	-0.136	0.011	-0.001	-0.020	-0.126	0.000
231	A	231	LEU	0	-0.064	-0.031	2.542	-1.608	-1.076	2.959	-0.743	-2.749	0.000
232	A	232	PRO	0	0.042	0.041	6.066	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	TRP	0	-0.054	-0.046	8.852	-0.099	-0.099	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.013	0.013	11.311	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.002	-0.006	14.559	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.064	-0.029	15.590	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.795	-0.885	18.902	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.113	-0.070	22.522	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.069	0.052	25.047	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.012	-0.020	27.808	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.002	0.015	30.322	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.049	-0.021	30.967	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)