FMO DATABASE

FMODB ID: 98N62

Calculation Name: 2YR0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YR0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS0

Base Structure: X-ray

Registration Date: 2023-09-20

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3124865.01911
FMO2-HF: Nuclear repulsion	3029558.760629
FMO2-HF: Total energy	-95306.258482
FMO2-MP2: Total energy	-95591.330802

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:17:ALA)

Summations of interaction energy for fragment #1(A:17:ALA)

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.
-12.399	-9.759	1.387	-1.627	-2.4	0.015

Interaction energy analysis for fragmet #1(A:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.019

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	19	PRO	0	0.068	0.034	3.857	-1.281	0.020	-0.013	-0.601	-0.687	0.003
4	A	20	PRO	0	0.030	0.005	6.563	0.539	0.539	0.000	0.000	0.000	0.000
5	A	21	GLU	-1	-0.873	-0.926	8.429	0.107	0.107	0.000	0.000	0.000	0.000
6	A	22	VAL	0	0.015	0.019	7.862	0.152	0.152	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.029	0.009	6.124	0.270	0.270	0.000	0.000	0.000	0.000
8	A	24	GLY	0	0.013	0.006	8.107	0.063	0.063	0.000	0.000	0.000	0.000
9	A	25	GLN	0	-0.047	-0.036	11.719	0.058	0.058	0.000	0.000	0.000	0.000
10	A	26	ILE	0	0.017	0.012	8.379	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.033	0.018	11.473	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	28	THR	0	0.030	0.013	13.026	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.046	0.001	15.482	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.011	-0.009	12.394	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.024	0.013	16.764	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	32	SER	0	-0.063	-0.044	18.795	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.037	-0.004	19.974	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	34	VAL	0	0.013	0.029	20.856	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	35	HIS	0	-0.036	-0.035	23.344	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.032	0.011	25.796	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	37	LYS	1	0.864	0.913	28.222	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	38	GLY	0	0.029	0.027	30.825	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.850	-0.886	29.514	0.177	0.177	0.000	0.000	0.000	0.000
24	A	40	GLU	-1	-0.818	-0.904	25.135	0.212	0.212	0.000	0.000	0.000	0.000
25	A	41	PRO	0	-0.032	-0.011	22.700	0.003	0.003	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.021	-0.009	22.111	0.005	0.005	0.000	0.000	0.000	0.000
27	A	43	PHE	0	-0.015	-0.007	17.840	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	44	LEU	0	0.015	0.005	19.273	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.813	-0.892	11.167	1.352	1.352	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.019	-0.013	16.051	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	47	GLY	0	0.000	-0.002	13.994	0.033	0.033	0.000	0.000	0.000	0.000
32	A	48	VAL	0	-0.049	-0.012	11.743	0.144	0.144	0.000	0.000	0.000	0.000
33	A	49	GLY	0	0.082	0.039	9.720	0.271	0.271	0.000	0.000	0.000	0.000
34	A	50	THR	0	-0.010	-0.027	6.302	0.109	0.109	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.001	-0.004	8.940	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.806	0.896	2.903	-11.016	-9.677	1.400	-1.026	-1.713	0.012
37	A	53	ILE	0	-0.012	-0.008	6.004	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.063	0.036	8.844	-0.286	-0.286	0.000	0.000	0.000	0.000
39	A	55	LEU	0	0.003	0.007	8.610	-0.179	-0.179	0.000	0.000	0.000	0.000
40	A	56	PRO	0	-0.009	-0.004	7.743	-0.233	-0.233	0.000	0.000	0.000	0.000
41	A	57	LEU	0	-0.024	-0.009	10.639	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.009	-0.001	13.394	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.005	0.002	13.320	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	60	ARG	1	0.805	0.905	13.232	-0.459	-0.459	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.015	0.018	17.617	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	62	TYR	0	-0.031	-0.023	17.039	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.878	0.949	19.555	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	64	TYR	0	-0.006	-0.049	13.272	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	65	ILE	0	-0.005	0.011	18.939	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	66	ALA	0	0.006	0.002	15.470	0.056	0.056	0.000	0.000	0.000	0.000
51	A	67	LEU	0	0.001	0.010	16.983	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.791	-0.906	13.805	0.646	0.646	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.016	0.004	17.034	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	70	ASP	-1	-0.854	-0.925	15.212	0.209	0.209	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.018	-0.010	16.585	0.033	0.033	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.041	0.023	16.385	0.002	0.002	0.000	0.000	0.000	0.000
57	A	73	MET	0	-0.043	-0.003	10.282	0.059	0.059	0.000	0.000	0.000	0.000
58	A	74	LEU	0	0.012	0.001	13.151	0.044	0.044	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-1.018	-0.994	15.670	0.113	0.113	0.000	0.000	0.000	0.000
60	A	76	VAL	0	0.019	-0.003	10.267	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	77	PHE	0	-0.013	-0.010	11.433	0.008	0.008	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.913	0.952	13.086	-0.247	-0.247	0.000	0.000	0.000	0.000
63	A	79	GLN	0	0.010	0.007	14.106	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	80	LYS	1	0.881	0.952	8.590	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	81	ILE	0	-0.011	0.001	12.538	0.005	0.005	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.020	0.018	14.951	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	83	GLY	0	-0.005	0.002	17.724	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	84	VAL	0	-0.073	-0.043	14.954	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	85	ASP	-1	-0.826	-0.913	18.388	0.236	0.236	0.000	0.000	0.000	0.000
70	A	86	ARG	1	0.927	0.962	19.308	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.754	0.857	20.929	-0.247	-0.247	0.000	0.000	0.000	0.000
72	A	88	VAL	0	0.015	0.012	16.679	0.028	0.028	0.000	0.000	0.000	0.000
73	A	89	GLN	0	-0.030	-0.005	19.884	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.027	0.003	17.888	0.035	0.035	0.000	0.000	0.000	0.000
75	A	91	VAL	0	-0.023	-0.014	19.439	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	92	GLN	0	0.042	0.012	19.630	0.037	0.037	0.000	0.000	0.000	0.000
77	A	93	ALA	0	-0.013	-0.010	20.976	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.769	-0.868	21.001	0.255	0.255	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.010	-0.004	19.466	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.765	0.865	21.615	-0.199	-0.199	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.025	-0.021	24.983	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	98	ILE	0	0.030	0.032	22.884	0.004	0.004	0.000	0.000	0.000	0.000
83	A	99	PRO	0	-0.013	0.010	24.340	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	100	LEU	0	-0.026	-0.026	23.925	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	PRO	0	0.019	0.003	28.254	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.801	-0.885	29.701	0.182	0.182	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.976	-0.988	30.375	0.151	0.151	0.000	0.000	0.000	0.000
88	A	104	SER	0	-0.033	-0.033	27.962	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.035	-0.030	23.299	0.003	0.003	0.000	0.000	0.000	0.000
90	A	106	HIS	0	0.000	-0.017	24.101	0.005	0.005	0.000	0.000	0.000	0.000
91	A	107	GLY	0	-0.003	0.000	20.860	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	108	VAL	0	-0.008	0.007	19.708	0.008	0.008	0.000	0.000	0.000	0.000
93	A	109	ILE	0	0.014	0.011	13.255	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.002	-0.004	15.122	0.000	0.000	0.000	0.000	0.000	0.000
95	A	111	VAL	0	0.018	0.002	8.926	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	112	HIS	0	-0.009	0.000	7.496	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	113	LEU	0	0.062	0.045	12.229	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	114	TRP	0	0.002	-0.028	14.938	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	115	HIS	0	0.011	-0.002	13.165	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.008	0.008	12.983	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.001	0.009	17.668	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	118	PRO	0	0.011	0.011	20.840	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	119	ASP	-1	-0.827	-0.921	24.480	0.187	0.187	0.000	0.000	0.000	0.000
104	A	120	TRP	0	0.014	-0.004	22.522	0.015	0.015	0.000	0.000	0.000	0.000
105	A	121	PRO	0	0.002	-0.005	24.053	0.014	0.014	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.861	0.933	27.115	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	123	VAL	0	0.022	0.016	20.620	0.002	0.002	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.020	-0.006	23.374	0.017	0.017	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.005	-0.005	24.729	0.001	0.001	0.000	0.000	0.000	0.000
110	A	126	GLU	-1	-0.790	-0.865	24.940	0.205	0.205	0.000	0.000	0.000	0.000
111	A	127	ALA	0	0.019	-0.003	22.305	0.002	0.002	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.032	-0.030	24.113	0.000	0.000	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.771	0.873	27.093	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	130	VAL	0	0.000	0.001	24.439	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.051	-0.007	23.354	0.005	0.005	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.873	0.940	27.056	-0.206	-0.206	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.074	0.040	29.277	0.009	0.009	0.000	0.000	0.000	0.000
118	A	134	GLY	0	-0.058	-0.017	30.170	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	135	GLY	0	0.048	0.022	26.223	0.008	0.008	0.000	0.000	0.000	0.000
120	A	136	ALA	0	-0.051	-0.038	23.088	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.037	0.029	20.236	0.026	0.026	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.037	-0.034	17.164	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	139	GLU	-1	-0.706	-0.823	16.124	0.496	0.496	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.026	0.001	13.090	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	141	TRP	0	-0.050	-0.033	10.755	0.058	0.058	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.707	-0.836	6.432	2.535	2.535	0.000	0.000	0.000	0.000
127	A	143	GLN	0	-0.072	-0.037	9.341	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.018	0.009	9.893	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	145	GLU	-1	-0.795	-0.882	11.812	0.038	0.038	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.032	-0.021	14.937	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	147	SER	0	0.036	0.015	14.430	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	148	PRO	0	0.040	0.013	16.423	0.029	0.029	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.735	-0.852	9.435	-0.847	-0.847	0.000	0.000	0.000	0.000
134	A	150	TRP	0	-0.076	-0.026	14.040	0.028	0.028	0.000	0.000	0.000	0.000
135	A	151	THR	0	-0.004	-0.012	15.763	0.036	0.036	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.046	0.028	15.606	0.029	0.029	0.000	0.000	0.000	0.000
137	A	153	GLN	0	-0.024	-0.013	12.209	0.077	0.077	0.000	0.000	0.000	0.000
138	A	154	GLU	-1	-0.774	-0.849	16.850	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	155	ARG	1	0.817	0.916	20.261	0.130	0.130	0.000	0.000	0.000	0.000
140	A	156	TRP	0	0.066	0.037	18.586	0.029	0.029	0.000	0.000	0.000	0.000
141	A	157	ARG	1	0.796	0.893	17.466	0.031	0.031	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.024	-0.005	21.828	0.014	0.014	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.018	-0.004	23.174	0.010	0.010	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.023	0.014	22.810	0.007	0.007	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.026	-0.020	24.918	0.010	0.010	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.833	-0.890	27.663	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.829	-0.883	27.199	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	164	GLY	0	-0.030	-0.004	29.655	0.005	0.005	0.000	0.000	0.000	0.000
149	A	165	PHE	0	-0.063	-0.036	26.423	0.010	0.010	0.000	0.000	0.000	0.000
150	A	166	PRO	0	0.026	0.012	25.634	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	167	VAL	0	0.018	0.010	20.100	0.011	0.011	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.826	-0.906	21.993	0.111	0.111	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.829	0.872	20.333	0.012	0.012	0.000	0.000	0.000	0.000
154	A	170	GLY	0	0.023	0.008	18.351	0.007	0.007	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.007	0.012	19.187	0.022	0.022	0.000	0.000	0.000	0.000
156	A	172	HIS	0	0.059	0.025	12.878	0.037	0.037	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.026	0.014	17.254	0.017	0.017	0.000	0.000	0.000	0.000
158	A	174	LYS	1	0.888	0.949	18.644	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	175	ARG	1	0.912	0.961	19.614	-0.228	-0.228	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.014	0.012	15.408	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.858	0.920	20.033	-0.216	-0.216	0.000	0.000	0.000	0.000
162	A	178	GLU	-1	-0.842	-0.924	23.577	0.177	0.177	0.000	0.000	0.000	0.000
163	A	179	VAL	0	0.039	0.018	21.074	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.802	-0.876	22.473	0.222	0.222	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.901	-0.920	24.786	0.127	0.127	0.000	0.000	0.000	0.000
166	A	182	ALA	0	0.075	0.025	27.071	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.001	0.004	22.835	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	184	ARG	1	0.755	0.853	26.023	-0.180	-0.180	0.000	0.000	0.000	0.000
169	A	185	ARG	1	0.838	0.912	30.016	-0.137	-0.137	0.000	0.000	0.000	0.000
170	A	186	LEU	0	0.002	0.007	28.978	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.007	0.012	32.062	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	188	LEU	0	0.006	0.000	26.396	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.864	0.932	27.528	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	190	PRO	0	0.053	0.043	24.210	0.002	0.002	0.000	0.000	0.000	0.000
175	A	191	ARG	1	0.863	0.915	23.699	-0.197	-0.197	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.013	0.006	18.903	0.030	0.030	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.922	0.973	19.084	-0.330	-0.330	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.729	-0.817	15.600	0.165	0.165	0.000	0.000	0.000	0.000
179	A	195	VAL	0	-0.085	-0.054	13.332	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.068	0.040	11.396	0.009	0.009	0.000	0.000	0.000	0.000
181	A	197	ARG	1	0.727	0.819	12.905	0.041	0.041	0.000	0.000	0.000	0.000
182	A	198	TRP	0	-0.052	-0.030	6.529	0.209	0.209	0.000	0.000	0.000	0.000
183	A	199	ARG	1	0.860	0.903	12.386	0.286	0.286	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.792	-0.887	6.566	-2.184	-2.184	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.929	-0.967	10.058	-0.474	-0.474	0.000	0.000	0.000	0.000
186	A	202	ARG	1	0.740	0.845	6.396	1.396	1.396	0.000	0.000	0.000	0.000
187	A	203	THR	0	0.016	-0.007	10.828	0.155	0.155	0.000	0.000	0.000	0.000
188	A	204	PRO	0	-0.041	-0.027	12.710	-0.050	-0.050	0.000	0.000	0.000	0.000
189	A	205	ARG	1	0.807	0.875	13.190	0.443	0.443	0.000	0.000	0.000	0.000
190	A	206	GLU	-1	-0.754	-0.832	8.443	-1.262	-1.262	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.039	-0.021	10.337	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.012	-0.002	11.978	0.062	0.062	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.802	-0.886	11.867	-0.502	-0.502	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.019	0.008	8.830	0.055	0.055	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.080	-0.045	10.705	0.126	0.126	0.000	0.000	0.000	0.000
196	A	212	SER	0	-0.019	-0.036	14.056	0.083	0.083	0.000	0.000	0.000	0.000
197	A	213	GLU	-1	-0.918	-0.974	9.969	-0.600	-0.600	0.000	0.000	0.000	0.000
198	A	214	ARG	1	0.752	0.852	13.236	0.115	0.115	0.000	0.000	0.000	0.000
199	A	215	LEU	0	0.013	0.023	7.173	0.088	0.088	0.000	0.000	0.000	0.000
200	A	216	TYR	0	-0.005	0.005	8.115	0.146	0.146	0.000	0.000	0.000	0.000
201	A	217	SER	0	0.020	0.015	11.840	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	218	PHE	0	-0.053	-0.036	13.667	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	219	THR	0	0.011	-0.014	14.866	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	220	GLN	0	-0.026	-0.012	12.895	0.032	0.032	0.000	0.000	0.000	0.000
205	A	221	GLY	0	-0.022	0.002	17.889	0.006	0.006	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.025	0.006	21.164	0.000	0.000	0.000	0.000	0.000	0.000
207	A	223	PRO	0	0.043	0.021	22.651	0.000	0.000	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.764	-0.872	20.550	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	225	PRO	0	-0.027	-0.024	23.764	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	226	VAL	0	-0.055	-0.011	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	227	HIS	0	0.014	0.001	17.490	0.017	0.017	0.000	0.000	0.000	0.000
212	A	228	ALA	0	0.020	0.015	22.206	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	229	ARG	1	0.889	0.928	23.731	0.048	0.048	0.000	0.000	0.000	0.000
214	A	230	VAL	0	-0.036	-0.020	21.568	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	231	MET	0	-0.039	-0.003	17.212	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	232	GLU	-1	-0.924	-0.965	21.379	-0.132	-0.132	0.000	0.000	0.000	0.000
217	A	233	ARG	1	0.844	0.907	24.188	0.085	0.085	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.040	-0.027	18.462	0.001	0.001	0.000	0.000	0.000	0.000
219	A	235	TRP	0	-0.031	-0.016	16.415	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.053	0.029	21.649	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	237	TRP	0	-0.002	-0.004	21.131	0.003	0.003	0.000	0.000	0.000	0.000
222	A	238	ALA	0	-0.010	-0.014	19.992	0.000	0.000	0.000	0.000	0.000	0.000
223	A	239	GLU	-1	-0.922	-0.979	22.054	-0.218	-0.218	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.056	-0.010	24.061	0.009	0.009	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.964	-0.986	24.397	-0.136	-0.136	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.092	-0.055	18.667	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	243	GLY	0	-0.042	-0.010	21.789	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.867	-0.950	20.584	-0.325	-0.325	0.000	0.000	0.000	0.000
229	A	245	LEU	0	0.033	0.008	18.053	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	246	ASP	-1	-0.786	-0.864	16.208	-0.481	-0.481	0.000	0.000	0.000	0.000
231	A	247	ARG	1	0.926	0.983	16.535	0.275	0.275	0.000	0.000	0.000	0.000
232	A	248	PRO	0	-0.004	0.003	13.775	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	249	PHE	0	-0.014	-0.021	13.507	0.082	0.082	0.000	0.000	0.000	0.000
234	A	250	PRO	0	-0.018	-0.007	13.617	-0.083	-0.083	0.000	0.000	0.000	0.000
235	A	251	VAL	0	-0.006	-0.013	10.711	0.071	0.071	0.000	0.000	0.000	0.000
236	A	252	GLU	-1	-0.825	-0.877	11.929	-0.222	-0.222	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.840	0.919	6.774	1.005	1.005	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.812	0.889	10.913	-0.158	-0.158	0.000	0.000	0.000	0.000
239	A	255	PHE	0	0.019	0.000	8.331	0.132	0.132	0.000	0.000	0.000	0.000
240	A	256	LEU	0	-0.044	-0.014	11.403	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	257	LEU	0	0.007	-0.005	13.704	0.127	0.127	0.000	0.000	0.000	0.000
242	A	258	ARG	1	0.709	0.801	16.139	-0.417	-0.417	0.000	0.000	0.000	0.000
243	A	259	VAL	0	0.018	0.019	19.273	0.013	0.013	0.000	0.000	0.000	0.000
244	A	260	SER	0	0.010	-0.005	21.344	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	261	ARG	1	0.760	0.894	24.361	-0.231	-0.231	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.016	0.012	26.978	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)