FMO DATABASE

FMODB ID: YZ272

Calculation Name: 5C2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C2Z

Chain ID: A

ChEMBL ID:

UniProt ID: L0RUV7

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3182008.511463
FMO2-HF: Nuclear repulsion	3088461.830516
FMO2-HF: Total energy	-93546.680947
FMO2-MP2: Total energy	-93826.382921

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:31:MET)

Summations of interaction energy for fragment #1(A:31: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.
-3.169	-0.723	-0.021	-0.999	-1.428	0

Interaction energy analysis for fragmet #1(A:31:MET)

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 : -0.008

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].
3	A	33	GLU	-1	-0.984	-1.002	3.795	-0.786	1.355	-0.019	-0.949	-1.174
4	A	34	TYR	0	-0.039	-0.025	6.034	-0.122	-0.122	0.000	0.000	0.000
5	A	35	THR	0	0.059	0.033	9.817	0.087	0.087	0.000	0.000	0.000
6	A	36	ASP	-1	-0.829	-0.939	12.503	-0.145	-0.145	0.000	0.000	0.000
7	A	37	GLU	-1	-0.966	-0.985	15.272	-0.162	-0.162	0.000	0.000	0.000
8	A	38	GLU	-1	-0.923	-0.964	12.201	-0.510	-0.510	0.000	0.000	0.000
9	A	39	ILE	0	-0.013	0.005	12.022	0.022	0.022	0.000	0.000	0.000
10	A	40	GLN	0	0.023	0.014	15.262	0.027	0.027	0.000	0.000	0.000
11	A	41	LYS	1	0.989	0.991	18.325	0.220	0.220	0.000	0.000	0.000
12	A	42	LYS	1	0.910	0.974	11.395	0.409	0.409	0.000	0.000	0.000
13	A	43	ARG	1	0.758	0.856	17.133	0.109	0.109	0.000	0.000	0.000
14	A	44	ASP	-1	-0.862	-0.940	19.325	-0.088	-0.088	0.000	0.000	0.000
15	A	45	PHE	0	-0.011	0.005	18.667	0.009	0.009	0.000	0.000	0.000
16	A	46	PHE	0	0.025	0.008	15.343	0.010	0.010	0.000	0.000	0.000
17	A	47	LYS	1	0.854	0.935	20.670	0.078	0.078	0.000	0.000	0.000
18	A	48	THR	0	-0.063	-0.026	23.746	0.010	0.010	0.000	0.000	0.000
19	A	49	ARG	1	0.881	0.888	23.941	0.042	0.042	0.000	0.000	0.000
20	A	50	PRO	0	0.003	-0.005	21.464	-0.001	-0.001	0.000	0.000	0.000
21	A	51	SER	0	-0.017	-0.007	23.633	0.005	0.005	0.000	0.000	0.000
22	A	52	ASP	-1	-0.837	-0.913	19.310	-0.128	-0.128	0.000	0.000	0.000
23	A	53	SER	0	-0.004	-0.008	21.876	-0.002	-0.002	0.000	0.000	0.000
24	A	54	GLU	-1	-0.929	-0.967	16.841	-0.129	-0.129	0.000	0.000	0.000
25	A	55	LEU	0	-0.075	-0.036	16.165	-0.002	-0.002	0.000	0.000	0.000
26	A	56	PHE	0	-0.033	-0.038	18.992	0.012	0.012	0.000	0.000	0.000
27	A	57	SER	0	0.027	0.021	22.309	-0.001	-0.001	0.000	0.000	0.000
28	A	58	LYS	1	0.874	0.939	25.072	0.022	0.022	0.000	0.000	0.000
29	A	59	ILE	0	-0.064	-0.034	24.350	-0.001	-0.001	0.000	0.000	0.000
30	A	60	GLN	0	0.011	0.004	27.194	-0.001	-0.001	0.000	0.000	0.000
31	A	61	ASP	-1	-0.828	-0.900	30.546	0.005	0.005	0.000	0.000	0.000
32	A	62	THR	0	-0.075	-0.074	30.338	0.001	0.001	0.000	0.000	0.000
33	A	63	THR	0	-0.026	-0.041	31.655	0.003	0.003	0.000	0.000	0.000
34	A	64	ARG	1	0.948	0.987	26.666	-0.003	-0.003	0.000	0.000	0.000
35	A	65	SER	0	0.003	0.050	27.773	-0.001	-0.001	0.000	0.000	0.000
36	A	66	PRO	0	0.073	0.007	22.853	-0.002	-0.002	0.000	0.000	0.000
37	A	67	TYR	0	-0.034	-0.043	23.548	-0.001	-0.001	0.000	0.000	0.000
38	A	68	SER	0	0.036	0.021	27.522	0.000	0.000	0.000	0.000	0.000
39	A	69	SER	0	-0.009	0.010	27.176	0.001	0.001	0.000	0.000	0.000
40	A	70	VAL	0	-0.016	-0.005	25.587	0.002	0.002	0.000	0.000	0.000
41	A	71	GLY	0	0.054	0.013	28.892	-0.003	-0.003	0.000	0.000	0.000
42	A	72	THR	0	-0.073	-0.025	31.384	0.001	0.001	0.000	0.000	0.000
43	A	73	VAL	0	0.028	0.010	32.797	0.002	0.002	0.000	0.000	0.000
44	A	74	PHE	0	-0.014	-0.011	34.883	-0.002	-0.002	0.000	0.000	0.000
45	A	75	VAL	0	0.053	0.029	37.553	0.002	0.002	0.000	0.000	0.000
46	A	76	LYS	1	0.950	0.987	39.996	-0.006	-0.006	0.000	0.000	0.000
47	A	77	GLY	0	-0.012	-0.010	43.340	0.000	0.000	0.000	0.000	0.000
48	A	78	LYS	1	0.894	0.953	40.232	0.001	0.001	0.000	0.000	0.000
49	A	79	THR	0	0.011	-0.007	35.703	-0.002	-0.002	0.000	0.000	0.000
50	A	80	ILE	0	-0.031	-0.014	34.662	0.001	0.001	0.000	0.000	0.000
51	A	81	ALA	0	-0.020	0.009	30.924	-0.002	-0.002	0.000	0.000	0.000
52	A	82	THR	0	-0.010	0.012	27.270	-0.002	-0.002	0.000	0.000	0.000
53	A	83	GLY	0	0.032	0.030	29.299	0.002	0.002	0.000	0.000	0.000
54	A	84	ILE	0	-0.013	-0.001	25.305	-0.002	-0.002	0.000	0.000	0.000
55	A	85	LEU	0	-0.001	0.003	28.691	0.002	0.002	0.000	0.000	0.000
56	A	86	ILE	0	-0.010	-0.012	27.170	0.002	0.002	0.000	0.000	0.000
57	A	87	GLY	0	0.056	0.025	29.748	0.004	0.004	0.000	0.000	0.000
58	A	88	LYS	1	0.905	0.960	33.084	-0.035	-0.035	0.000	0.000	0.000
59	A	89	ASN	0	0.014	0.029	36.475	-0.004	-0.004	0.000	0.000	0.000
60	A	90	THR	0	0.039	0.011	32.272	-0.001	-0.001	0.000	0.000	0.000
61	A	91	VAL	0	-0.002	0.009	31.580	0.001	0.001	0.000	0.000	0.000
62	A	92	ILE	0	-0.025	0.008	25.761	0.000	0.000	0.000	0.000	0.000
63	A	93	THR	0	0.024	-0.025	29.081	-0.003	-0.003	0.000	0.000	0.000
64	A	94	ASN	0	-0.014	-0.012	25.847	-0.002	-0.002	0.000	0.000	0.000
65	A	95	LYS	1	0.926	0.989	29.508	-0.032	-0.032	0.000	0.000	0.000
66	A	96	HIS	1	0.729	0.854	28.464	-0.014	-0.014	0.000	0.000	0.000
67	A	97	ILE	0	-0.013	-0.009	31.265	-0.003	-0.003	0.000	0.000	0.000
68	A	98	ALA	0	0.056	0.027	33.928	-0.002	-0.002	0.000	0.000	0.000
69	A	99	ARG	1	0.998	1.001	32.818	-0.013	-0.013	0.000	0.000	0.000
70	A	100	LEU	0	-0.082	-0.033	36.170	-0.002	-0.002	0.000	0.000	0.000
71	A	101	ALA	0	-0.026	-0.016	39.347	-0.001	-0.001	0.000	0.000	0.000
72	A	102	GLU	-1	-0.967	-0.977	41.283	0.004	0.004	0.000	0.000	0.000
73	A	103	ASN	0	-0.024	-0.010	41.833	0.001	0.001	0.000	0.000	0.000
74	A	104	ASP	-1	-0.797	-0.904	43.295	0.009	0.009	0.000	0.000	0.000
75	A	105	PRO	0	0.013	0.003	42.419	-0.001	-0.001	0.000	0.000	0.000
76	A	106	ASN	0	-0.008	-0.011	43.164	0.000	0.000	0.000	0.000	0.000
77	A	107	LYS	1	0.842	0.921	43.100	-0.006	-0.006	0.000	0.000	0.000
78	A	108	VAL	0	-0.009	-0.006	38.772	-0.001	-0.001	0.000	0.000	0.000
79	A	109	ILE	0	-0.015	-0.002	39.763	0.001	0.001	0.000	0.000	0.000
80	A	110	PHE	0	-0.010	-0.009	31.938	-0.001	-0.001	0.000	0.000	0.000
81	A	111	THR	0	-0.007	-0.016	36.064	0.000	0.000	0.000	0.000	0.000
82	A	112	PRO	0	-0.007	0.013	33.315	-0.002	-0.002	0.000	0.000	0.000
83	A	113	GLY	0	0.103	0.025	32.375	-0.001	-0.001	0.000	0.000	0.000
84	A	114	SER	0	-0.110	-0.028	33.379	-0.002	-0.002	0.000	0.000	0.000
85	A	115	THR	0	0.068	0.011	33.408	-0.002	-0.002	0.000	0.000	0.000
86	A	116	ARG	1	0.922	0.978	35.160	0.012	0.012	0.000	0.000	0.000
87	A	117	ASP	-1	-0.889	-0.927	36.539	-0.008	-0.008	0.000	0.000	0.000
88	A	118	GLU	-1	-0.884	-0.957	36.716	-0.021	-0.021	0.000	0.000	0.000
89	A	119	GLY	0	-0.039	-0.005	38.759	-0.001	-0.001	0.000	0.000	0.000
90	A	120	SER	0	-0.011	-0.017	41.822	0.002	0.002	0.000	0.000	0.000
91	A	121	LEU	0	0.009	0.013	42.035	-0.001	-0.001	0.000	0.000	0.000
92	A	122	VAL	0	-0.018	-0.011	43.478	0.001	0.001	0.000	0.000	0.000
93	A	123	VAL	0	-0.051	-0.014	38.323	-0.001	-0.001	0.000	0.000	0.000
94	A	124	LYS	1	0.972	0.978	38.485	0.002	0.002	0.000	0.000	0.000
95	A	125	LYS	1	0.942	0.962	38.189	-0.002	-0.002	0.000	0.000	0.000
96	A	126	PRO	0	-0.028	-0.002	36.020	0.001	0.001	0.000	0.000	0.000
97	A	127	PHE	0	0.015	0.007	34.337	0.001	0.001	0.000	0.000	0.000
98	A	128	GLY	0	-0.004	0.012	39.426	0.001	0.001	0.000	0.000	0.000
99	A	129	GLU	-1	-0.960	-0.992	39.701	0.005	0.005	0.000	0.000	0.000
100	A	130	PHE	0	-0.035	-0.010	38.746	0.001	0.001	0.000	0.000	0.000
101	A	131	ILE	0	0.050	0.034	40.449	-0.001	-0.001	0.000	0.000	0.000
102	A	132	ALA	0	-0.023	-0.002	39.834	0.002	0.002	0.000	0.000	0.000
103	A	133	GLU	-1	-0.931	-0.986	41.323	0.020	0.020	0.000	0.000	0.000
104	A	134	GLU	-1	-0.916	-0.975	39.905	0.026	0.026	0.000	0.000	0.000
105	A	135	ILE	0	-0.038	-0.017	37.549	0.001	0.001	0.000	0.000	0.000
106	A	136	ASN	0	0.047	0.036	35.997	-0.001	-0.001	0.000	0.000	0.000
107	A	137	GLU	-1	-0.842	-0.950	35.433	0.019	0.019	0.000	0.000	0.000
108	A	138	ALA	0	-0.036	-0.015	33.450	0.001	0.001	0.000	0.000	0.000
109	A	139	PRO	0	-0.008	0.023	31.442	0.000	0.000	0.000	0.000	0.000
110	A	140	TYR	0	-0.009	-0.045	28.610	0.002	0.002	0.000	0.000	0.000
111	A	141	GLY	0	0.060	0.041	29.592	0.002	0.002	0.000	0.000	0.000
112	A	142	GLY	0	-0.020	-0.047	31.081	0.000	0.000	0.000	0.000	0.000
113	A	143	GLY	0	-0.012	-0.007	27.894	-0.003	-0.003	0.000	0.000	0.000
114	A	144	THR	0	0.013	0.015	25.642	0.005	0.005	0.000	0.000	0.000
115	A	145	ASP	-1	-0.813	-0.891	26.570	0.020	0.020	0.000	0.000	0.000
116	A	146	LEU	0	-0.011	-0.017	25.807	-0.001	-0.001	0.000	0.000	0.000
117	A	147	SER	0	-0.016	-0.032	28.937	-0.002	-0.002	0.000	0.000	0.000
118	A	148	ILE	0	-0.026	-0.015	31.378	0.002	0.002	0.000	0.000	0.000
119	A	149	ILE	0	-0.011	-0.011	33.451	-0.002	-0.002	0.000	0.000	0.000
120	A	150	LYS	1	0.914	0.981	35.926	-0.024	-0.024	0.000	0.000	0.000
121	A	151	LEU	0	-0.035	-0.017	36.401	-0.003	-0.003	0.000	0.000	0.000
122	A	152	LYS	1	0.969	0.989	39.837	-0.013	-0.013	0.000	0.000	0.000
123	A	153	PRO	0	0.042	0.026	42.147	0.000	0.000	0.000	0.000	0.000
124	A	154	ASN	0	0.046	0.018	43.373	-0.001	-0.001	0.000	0.000	0.000
125	A	155	GLN	0	0.011	-0.015	45.202	0.000	0.000	0.000	0.000	0.000
126	A	156	TYR	0	-0.049	-0.016	46.601	0.000	0.000	0.000	0.000	0.000
127	A	157	GLY	0	-0.017	-0.003	47.534	0.001	0.001	0.000	0.000	0.000
128	A	158	LYS	1	0.899	0.962	42.858	-0.016	-0.016	0.000	0.000	0.000
129	A	159	SER	0	0.031	-0.027	39.361	-0.001	-0.001	0.000	0.000	0.000
130	A	160	ALA	0	0.050	0.017	36.503	-0.001	-0.001	0.000	0.000	0.000
131	A	161	GLY	0	-0.050	-0.031	35.404	0.000	0.000	0.000	0.000	0.000
132	A	162	ASP	-1	-0.891	-0.945	36.205	0.027	0.027	0.000	0.000	0.000
133	A	163	LEU	0	-0.103	-0.050	38.459	-0.001	-0.001	0.000	0.000	0.000
134	A	164	VAL	0	-0.023	0.004	32.324	-0.001	-0.001	0.000	0.000	0.000
135	A	165	THR	0	-0.023	-0.008	29.789	0.001	0.001	0.000	0.000	0.000
136	A	166	PRO	0	-0.030	-0.014	30.405	-0.001	-0.001	0.000	0.000	0.000
137	A	167	ALA	0	0.004	-0.006	25.138	0.002	0.002	0.000	0.000	0.000
138	A	168	ALA	0	0.015	0.009	24.413	0.002	0.002	0.000	0.000	0.000
139	A	169	ILE	0	-0.036	-0.010	22.318	0.004	0.004	0.000	0.000	0.000
140	A	170	PRO	0	0.045	0.032	18.649	-0.003	-0.003	0.000	0.000	0.000
141	A	171	ASP	-1	-0.854	-0.931	21.549	0.107	0.107	0.000	0.000	0.000
142	A	172	ASN	0	-0.042	-0.025	15.712	-0.004	-0.004	0.000	0.000	0.000
143	A	173	VAL	0	-0.047	-0.019	15.268	-0.003	-0.003	0.000	0.000	0.000
144	A	174	ASP	-1	-0.933	-0.967	11.049	0.528	0.528	0.000	0.000	0.000
145	A	175	VAL	0	-0.004	0.011	10.540	-0.021	-0.021	0.000	0.000	0.000
146	A	176	GLN	0	0.019	0.020	5.978	0.178	0.178	0.000	0.000	0.000
147	A	177	LYS	1	0.907	0.946	4.318	-2.245	-2.018	-0.001	-0.034	-0.193
148	A	178	GLY	0	0.006	-0.003	4.521	-0.355	-0.277	-0.001	-0.016	-0.061
149	A	179	ASP	-1	-0.835	-0.905	5.670	-0.120	-0.120	0.000	0.000	0.000
150	A	180	LYS	1	0.925	0.954	7.500	0.543	0.543	0.000	0.000	0.000
151	A	181	ILE	0	-0.011	0.009	10.443	0.032	0.032	0.000	0.000	0.000
152	A	182	SER	0	-0.012	-0.004	13.567	-0.021	-0.021	0.000	0.000	0.000
153	A	183	LEU	0	-0.016	0.012	17.262	0.020	0.020	0.000	0.000	0.000
154	A	184	LEU	0	-0.037	-0.013	19.823	-0.010	-0.010	0.000	0.000	0.000
155	A	185	GLY	0	0.042	0.000	23.374	0.008	0.008	0.000	0.000	0.000
156	A	186	TYR	0	-0.078	-0.036	26.406	-0.004	-0.004	0.000	0.000	0.000
157	A	187	PRO	0	-0.034	0.010	27.021	0.002	0.002	0.000	0.000	0.000
158	A	188	TYR	0	0.020	-0.017	29.213	-0.002	-0.002	0.000	0.000	0.000
159	A	189	ASN	0	0.005	-0.011	31.534	0.002	0.002	0.000	0.000	0.000
160	A	190	THR	0	-0.034	0.006	29.194	-0.004	-0.004	0.000	0.000	0.000
161	A	191	SER	0	0.052	0.036	31.595	0.000	0.000	0.000	0.000	0.000
162	A	192	THR	0	-0.021	0.005	33.110	0.001	0.001	0.000	0.000	0.000
163	A	193	HIS	0	0.033	-0.004	35.009	-0.001	-0.001	0.000	0.000	0.000
164	A	194	SER	0	0.002	0.026	32.197	0.002	0.002	0.000	0.000	0.000
165	A	195	LEU	0	0.044	0.034	26.888	-0.001	-0.001	0.000	0.000	0.000
166	A	196	TYR	0	-0.012	-0.027	25.492	-0.003	-0.003	0.000	0.000	0.000
167	A	197	LYS	1	0.969	0.977	19.471	0.045	0.045	0.000	0.000	0.000
168	A	198	SER	0	-0.042	-0.026	19.981	-0.006	-0.006	0.000	0.000	0.000
169	A	199	GLN	0	0.000	0.004	13.912	-0.013	-0.013	0.000	0.000	0.000
170	A	200	ILE	0	-0.047	-0.040	13.257	-0.003	-0.003	0.000	0.000	0.000
171	A	201	GLU	-1	-0.852	-0.928	8.578	-0.556	-0.556	0.000	0.000	0.000
172	A	202	VAL	0	-0.048	-0.017	9.021	0.021	0.021	0.000	0.000	0.000
173	A	203	PHE	0	0.005	-0.005	8.917	0.055	0.055	0.000	0.000	0.000
174	A	204	ASN	0	0.019	0.004	9.337	0.205	0.205	0.000	0.000	0.000
175	A	205	ASN	0	0.048	-0.003	9.675	-0.078	-0.078	0.000	0.000	0.000
176	A	206	GLN	0	0.007	0.014	10.832	-0.094	-0.094	0.000	0.000	0.000
177	A	207	THR	0	-0.078	-0.048	14.210	-0.056	-0.056	0.000	0.000	0.000
178	A	208	PHE	0	0.006	-0.005	13.141	0.002	0.002	0.000	0.000	0.000
179	A	209	GLN	0	0.015	-0.004	14.271	-0.066	-0.066	0.000	0.000	0.000
180	A	210	TYR	0	0.028	-0.040	13.377	0.042	0.042	0.000	0.000	0.000
181	A	211	PHE	0	-0.011	0.005	11.324	-0.006	-0.006	0.000	0.000	0.000
182	A	212	ALA	0	0.051	0.019	14.932	-0.005	-0.005	0.000	0.000	0.000
183	A	213	TYR	0	-0.009	0.081	17.705	0.005	0.005	0.000	0.000	0.000
184	A	214	THR	0	-0.028	-0.002	20.883	0.007	0.007	0.000	0.000	0.000
185	A	215	GLU	-1	-0.763	-0.915	23.547	-0.036	-0.036	0.000	0.000	0.000
186	A	216	PRO	0	0.026	0.000	27.185	0.005	0.005	0.000	0.000	0.000
187	A	217	GLY	0	0.028	0.028	29.624	0.004	0.004	0.000	0.000	0.000
188	A	218	ASN	0	0.038	0.030	24.719	-0.002	-0.002	0.000	0.000	0.000
189	A	219	SER	0	-0.035	0.012	25.801	0.005	0.005	0.000	0.000	0.000
190	A	220	GLY	0	0.038	0.012	26.264	-0.001	-0.001	0.000	0.000	0.000
191	A	221	SER	0	-0.004	-0.056	23.392	-0.001	-0.001	0.000	0.000	0.000
192	A	222	GLY	0	0.022	0.025	22.965	0.007	0.007	0.000	0.000	0.000
193	A	223	ILE	0	-0.007	-0.002	16.312	-0.011	-0.011	0.000	0.000	0.000
194	A	224	PHE	0	-0.003	-0.016	18.472	0.014	0.014	0.000	0.000	0.000
195	A	225	ASN	0	0.037	-0.001	14.356	-0.031	-0.031	0.000	0.000	0.000
196	A	226	LEU	0	0.029	-0.006	11.606	-0.012	-0.012	0.000	0.000	0.000
197	A	227	HIS	0	0.004	0.017	15.607	-0.017	-0.017	0.000	0.000	0.000
198	A	228	GLY	0	-0.033	-0.012	18.461	-0.003	-0.003	0.000	0.000	0.000
199	A	229	GLU	-1	-0.864	-0.922	18.705	0.122	0.122	0.000	0.000	0.000
200	A	230	LEU	0	-0.074	-0.021	19.227	-0.002	-0.002	0.000	0.000	0.000
201	A	231	VAL	0	0.038	-0.007	15.414	0.009	0.009	0.000	0.000	0.000
202	A	232	GLY	0	0.027	0.001	18.574	0.019	0.019	0.000	0.000	0.000
203	A	233	ILE	0	-0.042	0.004	19.939	-0.013	-0.013	0.000	0.000	0.000
204	A	234	HIS	0	0.047	0.076	21.315	0.011	0.011	0.000	0.000	0.000
205	A	235	SER	0	-0.009	-0.009	22.305	0.002	0.002	0.000	0.000	0.000
206	A	236	GLY	0	-0.008	-0.020	23.364	-0.006	-0.006	0.000	0.000	0.000
207	A	237	LYS	1	0.869	0.940	22.688	0.041	0.041	0.000	0.000	0.000
208	A	238	GLY	0	0.023	0.013	21.943	-0.001	-0.001	0.000	0.000	0.000
209	A	239	GLY	0	0.018	0.015	20.061	0.002	0.002	0.000	0.000	0.000
210	A	240	GLN	0	0.009	-0.006	15.524	0.017	0.017	0.000	0.000	0.000
211	A	241	TYR	0	0.067	0.047	13.967	0.004	0.004	0.000	0.000	0.000
212	A	242	GLY	0	-0.016	0.015	18.719	-0.014	-0.014	0.000	0.000	0.000
213	A	243	LEU	0	0.004	-0.002	14.737	-0.008	-0.008	0.000	0.000	0.000
214	A	244	PRO	0	-0.063	-0.034	18.429	0.013	0.013	0.000	0.000	0.000
215	A	245	PHE	0	0.007	0.020	18.229	0.008	0.008	0.000	0.000	0.000
216	A	246	GLY	0	0.069	0.025	19.309	-0.013	-0.013	0.000	0.000	0.000
217	A	247	ILE	0	-0.072	-0.025	20.200	0.014	0.014	0.000	0.000	0.000
218	A	248	LEU	0	0.024	0.025	14.091	-0.011	-0.011	0.000	0.000	0.000
219	A	249	PHE	0	0.004	-0.019	18.309	0.000	0.000	0.000	0.000	0.000
220	A	250	ASN	0	0.059	0.028	14.611	-0.036	-0.036	0.000	0.000	0.000
221	A	251	ARG	1	0.928	0.976	18.398	-0.118	-0.118	0.000	0.000	0.000
222	A	252	GLN	0	0.008	0.001	20.440	-0.010	-0.010	0.000	0.000	0.000
223	A	253	ILE	0	-0.059	-0.023	22.774	-0.009	-0.009	0.000	0.000	0.000
224	A	254	GLY	0	0.061	0.025	26.468	0.003	0.003	0.000	0.000	0.000
225	A	255	SER	0	0.019	0.007	29.345	-0.001	-0.001	0.000	0.000	0.000
226	A	256	SER	0	-0.029	-0.019	32.671	-0.002	-0.002	0.000	0.000	0.000
227	A	257	TYR	0	0.000	-0.001	29.774	-0.004	-0.004	0.000	0.000	0.000
228	A	258	SER	0	-0.026	-0.002	30.220	-0.003	-0.003	0.000	0.000	0.000
229	A	259	THR	0	-0.016	-0.025	31.963	-0.004	-0.004	0.000	0.000	0.000
230	A	260	ASP	-1	-0.905	-0.956	31.856	0.064	0.064	0.000	0.000	0.000
231	A	261	LYS	1	0.929	0.972	33.874	-0.043	-0.043	0.000	0.000	0.000
232	A	262	THR	0	-0.015	0.010	30.557	0.000	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.029	-0.014	26.469	-0.001	-0.001	0.000	0.000	0.000
234	A	264	THR	0	0.055	0.029	25.618	0.007	0.007	0.000	0.000	0.000
235	A	265	THR	0	0.067	0.019	20.856	-0.001	-0.001	0.000	0.000	0.000
236	A	266	LEU	0	-0.015	-0.006	22.908	-0.009	-0.009	0.000	0.000	0.000
237	A	267	ALA	0	0.014	0.025	21.301	-0.010	-0.010	0.000	0.000	0.000
238	A	268	ILE	0	0.032	0.018	23.446	-0.009	-0.009	0.000	0.000	0.000
239	A	269	ASP	-1	-0.744	-0.852	26.145	0.055	0.055	0.000	0.000	0.000
240	A	270	LEU	0	0.024	0.000	24.978	-0.008	-0.008	0.000	0.000	0.000
241	A	271	LYS	1	0.808	0.903	25.001	-0.104	-0.104	0.000	0.000	0.000
242	A	272	ASN	0	-0.005	-0.007	29.521	-0.005	-0.005	0.000	0.000	0.000
243	A	273	LYS	1	0.788	0.879	31.813	-0.058	-0.058	0.000	0.000	0.000
244	A	274	ALA	0	0.010	0.023	31.781	-0.004	-0.004	0.000	0.000	0.000
245	A	275	LYS	1	0.971	0.987	31.108	-0.064	-0.064	0.000	0.000	0.000
246	A	276	THR	0	-0.062	-0.033	35.650	-0.003	-0.003	0.000	0.000	0.000
247	A	277	GLN	0	-0.002	0.030	36.571	-0.002	-0.002	0.000	0.000	0.000
248	A	278	GLU	-1	-0.913	-0.957	35.595	0.038	0.038	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:MET)