FMO DATABASE

FMODB ID: 17R7Z

Calculation Name: 4ELO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ELO

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHV2

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	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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4496200.588571
FMO2-HF: Nuclear repulsion	4379461.388646
FMO2-HF: Total energy	-116739.199925
FMO2-MP2: Total energy	-117086.510223

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:23:THR)

Summations of interaction energy for fragment #1(A:23:THR)

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.
-29.877	-22.045	11.383	-8.181	-11.033	-0.003

Interaction energy analysis for fragmet #1(A:23:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / 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	25	THR	0	0.014	0.017	3.513	0.322	2.619	0.011	-1.054	-1.254	0.001
4	A	26	ILE	0	0.002	0.000	5.016	0.316	0.333	-0.001	-0.001	-0.014	0.000
5	A	27	TYR	0	0.028	0.005	8.523	0.359	0.359	0.000	0.000	0.000	0.000
6	A	28	SER	0	0.013	-0.007	11.504	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	29	GLY	0	0.014	0.004	14.036	0.095	0.095	0.000	0.000	0.000	0.000
8	A	30	ARG	1	0.742	0.851	16.876	0.588	0.588	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.029	0.008	17.158	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	32	GLN	0	0.034	-0.004	14.866	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	33	SER	0	-0.020	-0.011	17.117	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.030	0.000	18.558	0.008	0.008	0.000	0.000	0.000	0.000
13	A	35	VAL	0	0.023	0.016	13.111	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.817	-0.879	13.103	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	37	PRO	0	0.010	0.003	13.935	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	38	LEU	0	0.039	0.029	14.909	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	39	VAL	0	-0.033	-0.014	8.978	-0.133	-0.133	0.000	0.000	0.000	0.000
18	A	40	LYS	1	0.869	0.913	9.315	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.001	0.002	12.041	0.084	0.084	0.000	0.000	0.000	0.000
20	A	42	PHE	0	0.030	0.004	6.903	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	43	GLU	-1	-0.804	-0.880	6.596	-0.148	-0.148	0.000	0.000	0.000	0.000
22	A	44	ALA	0	-0.035	-0.012	8.730	0.225	0.225	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.900	-0.932	11.950	-0.428	-0.428	0.000	0.000	0.000	0.000
24	A	46	THR	0	-0.106	-0.068	8.263	-0.213	-0.213	0.000	0.000	0.000	0.000
25	A	47	GLY	0	0.012	0.020	8.280	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	48	ILE	0	-0.096	-0.046	2.815	-0.248	0.365	0.079	-0.164	-0.529	-0.001
27	A	49	ARG	1	0.962	0.980	1.952	-24.890	-23.179	7.506	-3.724	-5.494	0.030
28	A	50	VAL	0	-0.021	-0.029	2.362	-6.818	-5.018	3.632	-2.817	-2.616	-0.031
29	A	51	GLN	0	-0.032	-0.001	3.130	1.150	2.032	0.156	-0.268	-0.769	-0.001
30	A	52	VAL	0	0.019	0.002	5.272	-0.600	-0.600	-0.001	0.000	0.002	0.000
31	A	53	ARG	1	0.929	0.984	8.618	0.764	0.764	0.000	0.000	0.000	0.000
32	A	54	TYR	0	0.001	-0.030	11.121	-0.157	-0.157	0.000	0.000	0.000	0.000
33	A	55	SER	0	-0.028	-0.015	14.558	0.081	0.081	0.000	0.000	0.000	0.000
34	A	56	THR	0	0.038	0.002	17.254	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	57	ASP	-1	-0.703	-0.860	19.257	-0.546	-0.546	0.000	0.000	0.000	0.000
36	A	58	ALA	0	-0.003	0.002	20.429	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	59	GLN	0	0.063	0.039	19.463	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	60	ILE	0	-0.015	0.004	15.187	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.024	-0.006	17.570	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.003	0.003	20.061	0.004	0.004	0.000	0.000	0.000	0.000
41	A	63	ALA	0	0.008	0.000	16.192	0.018	0.018	0.000	0.000	0.000	0.000
42	A	64	LEU	0	-0.025	-0.010	13.745	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.033	-0.010	17.262	0.031	0.031	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.882	-0.923	18.953	-0.181	-0.181	0.000	0.000	0.000	0.000
45	A	67	GLU	-1	-0.852	-0.944	14.148	-0.300	-0.300	0.000	0.000	0.000	0.000
46	A	68	GLY	0	0.043	0.037	17.396	0.023	0.023	0.000	0.000	0.000	0.000
47	A	69	SER	0	-0.093	-0.070	16.430	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.815	0.899	14.626	0.187	0.187	0.000	0.000	0.000	0.000
49	A	71	SER	0	-0.023	0.009	12.447	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	72	PRO	0	0.016	0.004	7.459	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	73	ALA	0	-0.056	-0.018	7.344	-0.621	-0.621	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.731	-0.846	5.720	-5.589	-5.589	0.000	0.000	0.000	0.000
53	A	75	LEU	0	-0.019	-0.009	8.947	0.307	0.307	0.000	0.000	0.000	0.000
54	A	76	PHE	0	-0.018	0.000	11.205	0.077	0.077	0.000	0.000	0.000	0.000
55	A	77	TRP	0	0.032	0.004	13.267	0.006	0.006	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.016	0.014	15.279	0.065	0.065	0.000	0.000	0.000	0.000
57	A	79	ASN	0	-0.049	-0.045	18.642	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	80	THR	0	-0.003	-0.027	21.513	0.037	0.037	0.000	0.000	0.000	0.000
59	A	81	ALA	0	0.056	0.022	22.979	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.040	0.033	25.005	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	83	ALA	0	-0.004	-0.003	21.530	0.002	0.002	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.007	0.000	18.457	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.043	0.030	21.804	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	86	GLN	0	0.003	0.000	23.906	0.003	0.003	0.000	0.000	0.000	0.000
65	A	87	ALA	0	0.011	-0.005	19.372	0.007	0.007	0.000	0.000	0.000	0.000
66	A	88	SER	0	-0.050	-0.040	21.479	0.002	0.002	0.000	0.000	0.000	0.000
67	A	89	ALA	0	0.005	0.007	23.166	0.015	0.015	0.000	0.000	0.000	0.000
68	A	90	LYS	1	0.828	0.923	22.728	0.364	0.364	0.000	0.000	0.000	0.000
69	A	91	GLY	0	0.003	0.014	23.127	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	92	LEU	0	0.010	-0.007	17.913	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	93	LEU	0	-0.032	-0.002	16.940	-0.121	-0.121	0.000	0.000	0.000	0.000
72	A	94	ARG	1	0.925	0.958	15.237	1.135	1.135	0.000	0.000	0.000	0.000
73	A	95	PRO	0	0.007	-0.001	18.337	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.022	0.002	17.042	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	97	GLY	0	0.023	0.009	19.555	0.071	0.071	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.921	-0.977	21.403	-0.463	-0.463	0.000	0.000	0.000	0.000
77	A	99	THR	0	0.053	0.034	20.507	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	100	LEU	0	-0.019	-0.003	16.582	0.010	0.010	0.000	0.000	0.000	0.000
79	A	101	LEU	0	-0.015	-0.025	20.364	0.027	0.027	0.000	0.000	0.000	0.000
80	A	102	GLU	-1	-0.886	-0.934	23.344	-0.461	-0.461	0.000	0.000	0.000	0.000
81	A	103	LYS	1	0.787	0.897	20.547	0.620	0.620	0.000	0.000	0.000	0.000
82	A	104	PRO	0	-0.044	-0.016	23.139	0.028	0.028	0.000	0.000	0.000	0.000
83	A	105	ILE	0	-0.033	-0.016	25.845	0.021	0.021	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.007	0.002	28.840	0.023	0.023	0.000	0.000	0.000	0.000
85	A	107	PHE	0	0.018	-0.018	27.963	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	108	VAL	0	-0.008	0.004	25.349	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	109	PRO	0	-0.021	0.022	24.135	0.037	0.037	0.000	0.000	0.000	0.000
88	A	110	ALA	0	0.057	0.010	27.468	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	111	SER	0	-0.030	-0.003	25.520	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	112	ARG	1	0.972	0.990	24.823	0.464	0.464	0.000	0.000	0.000	0.000
91	A	113	THR	0	-0.015	-0.010	21.489	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	114	TRP	0	-0.034	-0.042	19.663	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	115	VAL	0	0.021	0.012	18.281	0.065	0.065	0.000	0.000	0.000	0.000
94	A	116	PRO	0	0.008	0.013	20.643	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	117	VAL	0	-0.013	-0.014	18.541	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	118	THR	0	-0.005	0.000	21.867	0.024	0.024	0.000	0.000	0.000	0.000
97	A	119	VAL	0	0.001	0.009	24.680	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.836	0.905	25.621	0.379	0.379	0.000	0.000	0.000	0.000
99	A	121	LEU	0	0.051	0.042	29.853	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	122	ARG	1	0.798	0.885	33.455	0.203	0.203	0.000	0.000	0.000	0.000
101	A	123	VAL	0	0.045	0.024	35.478	0.002	0.002	0.000	0.000	0.000	0.000
102	A	124	LEU	0	-0.032	-0.012	38.523	0.001	0.001	0.000	0.000	0.000	0.000
103	A	125	ALA	0	0.020	0.015	39.591	0.002	0.002	0.000	0.000	0.000	0.000
104	A	126	TYR	0	0.042	0.008	41.614	0.003	0.003	0.000	0.000	0.000	0.000
105	A	127	ASN	0	0.068	0.029	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	128	PRO	0	0.017	0.000	46.443	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	ASP	-1	-0.798	-0.858	49.467	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	130	ARG	1	0.783	0.899	50.856	0.073	0.073	0.000	0.000	0.000	0.000
109	A	131	ILE	0	-0.053	-0.028	49.189	0.001	0.001	0.000	0.000	0.000	0.000
110	A	132	LYS	1	0.892	0.964	51.293	0.077	0.077	0.000	0.000	0.000	0.000
111	A	133	ALA	0	0.013	0.013	49.406	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	134	GLU	-1	-0.879	-0.955	50.593	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.851	-0.910	53.217	-0.079	-0.079	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.057	-0.011	46.951	0.000	0.000	0.000	0.000	0.000	0.000
115	A	137	PRO	0	0.011	0.017	48.349	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.760	-0.873	48.231	-0.125	-0.125	0.000	0.000	0.000	0.000
117	A	139	SER	0	-0.071	-0.053	46.308	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	140	LEU	0	0.041	0.012	40.957	0.006	0.006	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.020	-0.013	45.123	0.005	0.005	0.000	0.000	0.000	0.000
120	A	142	ASP	-1	-0.849	-0.922	47.339	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.021	-0.007	44.894	0.004	0.004	0.000	0.000	0.000	0.000
122	A	144	PRO	0	-0.008	-0.009	47.840	0.005	0.005	0.000	0.000	0.000	0.000
123	A	145	ARG	1	0.795	0.887	50.377	0.097	0.097	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.093	0.055	50.551	0.003	0.003	0.000	0.000	0.000	0.000
125	A	147	ALA	0	0.025	0.001	50.221	0.004	0.004	0.000	0.000	0.000	0.000
126	A	148	ARG	1	0.915	0.955	52.357	0.088	0.088	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.879	-0.936	55.416	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	150	LYS	1	0.812	0.897	53.796	0.080	0.080	0.000	0.000	0.000	0.000
129	A	151	GLY	0	0.013	0.017	56.369	0.002	0.002	0.000	0.000	0.000	0.000
130	A	152	LEU	0	-0.056	-0.040	50.502	0.001	0.001	0.000	0.000	0.000	0.000
131	A	153	VAL	0	0.023	0.013	51.422	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	154	GLY	0	0.019	0.019	50.164	0.003	0.003	0.000	0.000	0.000	0.000
133	A	155	ARG	1	0.753	0.849	49.268	0.071	0.071	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.026	0.024	45.194	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.017	0.019	42.704	0.003	0.003	0.000	0.000	0.000	0.000
136	A	158	TRP	0	0.012	-0.030	39.911	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	159	THR	0	0.019	0.003	34.826	0.004	0.004	0.000	0.000	0.000	0.000
138	A	160	PRO	0	0.033	0.022	35.457	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	161	THR	0	0.029	0.013	32.805	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	162	TYR	0	0.000	0.014	27.373	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	163	SER	0	0.068	0.019	27.412	0.001	0.001	0.000	0.000	0.000	0.000
142	A	164	SER	0	0.019	0.018	28.966	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	165	PHE	0	-0.013	0.008	30.882	0.003	0.003	0.000	0.000	0.000	0.000
144	A	166	GLN	0	-0.010	-0.019	31.281	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	167	ASP	-1	-0.847	-0.928	29.146	-0.294	-0.294	0.000	0.000	0.000	0.000
146	A	168	MET	0	-0.011	0.016	32.384	0.002	0.002	0.000	0.000	0.000	0.000
147	A	169	VAL	0	0.014	0.006	35.644	0.007	0.007	0.000	0.000	0.000	0.000
148	A	170	ALA	0	0.005	-0.003	33.809	0.006	0.006	0.000	0.000	0.000	0.000
149	A	171	GLY	0	0.025	0.008	35.713	0.000	0.000	0.000	0.000	0.000	0.000
150	A	172	MET	0	-0.031	-0.011	36.838	0.005	0.005	0.000	0.000	0.000	0.000
151	A	173	ILE	0	-0.038	-0.007	38.332	0.007	0.007	0.000	0.000	0.000	0.000
152	A	174	ALA	0	-0.058	-0.031	37.152	0.004	0.004	0.000	0.000	0.000	0.000
153	A	175	LEU	0	-0.014	-0.006	39.312	0.002	0.002	0.000	0.000	0.000	0.000
154	A	176	TYR	0	0.000	-0.002	41.879	0.004	0.004	0.000	0.000	0.000	0.000
155	A	177	GLY	0	0.043	0.039	43.174	0.008	0.008	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.786	-0.885	42.107	-0.142	-0.142	0.000	0.000	0.000	0.000
157	A	179	GLU	-1	-0.777	-0.866	44.026	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	180	LYS	1	0.863	0.917	46.906	0.114	0.114	0.000	0.000	0.000	0.000
159	A	181	THR	0	-0.005	-0.010	41.107	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	ARG	1	0.777	0.847	44.557	0.112	0.112	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.839	-0.895	46.113	-0.101	-0.101	0.000	0.000	0.000	0.000
162	A	184	TRP	0	0.024	0.005	41.519	0.002	0.002	0.000	0.000	0.000	0.000
163	A	185	LEU	0	-0.005	-0.009	41.097	0.002	0.002	0.000	0.000	0.000	0.000
164	A	186	LEU	0	-0.005	-0.008	45.236	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	ALA	0	-0.006	0.004	48.487	0.005	0.005	0.000	0.000	0.000	0.000
166	A	188	MET	0	0.009	0.000	43.769	0.004	0.004	0.000	0.000	0.000	0.000
167	A	189	LYS	1	0.853	0.922	45.101	0.096	0.096	0.000	0.000	0.000	0.000
168	A	190	ALA	0	-0.030	-0.005	47.826	0.004	0.004	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.054	-0.014	48.267	0.004	0.004	0.000	0.000	0.000	0.000
170	A	192	ALA	0	-0.002	0.003	49.308	0.002	0.002	0.000	0.000	0.000	0.000
171	A	193	PRO	0	-0.028	0.002	44.730	0.002	0.002	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.879	0.940	44.219	0.075	0.075	0.000	0.000	0.000	0.000
173	A	195	ALA	0	-0.034	-0.020	39.894	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	196	TYR	0	-0.029	-0.051	37.883	0.003	0.003	0.000	0.000	0.000	0.000
175	A	197	PRO	0	0.008	0.004	34.148	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	198	SER	0	0.000	-0.012	31.928	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	199	ASN	0	0.051	0.023	31.573	0.009	0.009	0.000	0.000	0.000	0.000
178	A	200	PRO	0	0.015	0.004	31.760	0.005	0.005	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.017	0.023	34.915	0.008	0.008	0.000	0.000	0.000	0.000
180	A	202	MET	0	-0.006	0.029	37.172	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.020	-0.016	36.368	0.004	0.004	0.000	0.000	0.000	0.000
182	A	204	ASP	-1	-0.834	-0.890	38.940	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.049	0.029	40.693	0.006	0.006	0.000	0.000	0.000	0.000
184	A	206	ILE	0	-0.026	-0.011	41.371	0.003	0.003	0.000	0.000	0.000	0.000
185	A	207	ARG	1	0.809	0.888	42.135	0.079	0.079	0.000	0.000	0.000	0.000
186	A	208	ALA	0	-0.062	-0.026	44.732	0.004	0.004	0.000	0.000	0.000	0.000
187	A	209	GLY	0	0.001	0.010	46.698	0.005	0.005	0.000	0.000	0.000	0.000
188	A	210	GLU	-1	-0.830	-0.896	45.012	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	211	VAL	0	-0.059	-0.036	43.848	0.001	0.001	0.000	0.000	0.000	0.000
190	A	212	ASP	-1	-0.746	-0.858	46.849	-0.077	-0.077	0.000	0.000	0.000	0.000
191	A	213	LEU	0	0.013	0.001	44.704	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	214	GLY	0	0.056	0.022	41.688	0.004	0.004	0.000	0.000	0.000	0.000
193	A	215	SER	0	-0.024	0.013	38.768	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	216	THR	0	-0.003	-0.031	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	217	ASN	0	0.013	-0.003	29.444	0.004	0.004	0.000	0.000	0.000	0.000
196	A	218	HIS	0	0.112	0.041	30.197	0.008	0.008	0.000	0.000	0.000	0.000
197	A	219	TYR	0	0.008	0.011	27.863	0.005	0.005	0.000	0.000	0.000	0.000
198	A	220	TYR	0	-0.048	-0.035	29.236	0.007	0.007	0.000	0.000	0.000	0.000
199	A	221	VAL	0	0.064	0.026	33.360	0.012	0.012	0.000	0.000	0.000	0.000
200	A	222	VAL	0	-0.009	0.006	33.137	0.009	0.009	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.830	0.908	26.293	0.242	0.242	0.000	0.000	0.000	0.000
202	A	224	PHE	0	0.031	0.006	33.843	0.009	0.009	0.000	0.000	0.000	0.000
203	A	225	ARG	1	0.862	0.936	37.204	0.145	0.145	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.737	0.846	29.933	0.208	0.208	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.030	-0.002	36.422	0.006	0.006	0.000	0.000	0.000	0.000
206	A	228	GLY	0	0.023	0.022	37.973	0.008	0.008	0.000	0.000	0.000	0.000
207	A	229	TYR	0	-0.049	-0.025	39.556	0.007	0.007	0.000	0.000	0.000	0.000
208	A	230	ARG	1	0.820	0.873	41.825	0.075	0.075	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.014	0.003	39.641	0.003	0.003	0.000	0.000	0.000	0.000
210	A	232	GLY	0	0.023	0.017	42.939	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	233	MET	0	-0.055	-0.038	37.601	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	234	HIS	0	-0.009	0.002	42.068	0.000	0.000	0.000	0.000	0.000	0.000
213	A	235	HIS	0	0.012	-0.003	38.057	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	236	PHE	0	0.006	0.002	41.619	0.008	0.008	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.876	0.927	43.911	0.120	0.120	0.000	0.000	0.000	0.000
216	A	238	ASP	-1	-0.829	-0.929	42.867	-0.175	-0.175	0.000	0.000	0.000	0.000
217	A	239	GLY	0	-0.055	-0.029	41.558	0.005	0.005	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.756	-0.854	42.201	-0.152	-0.152	0.000	0.000	0.000	0.000
219	A	241	ALA	0	0.031	-0.001	39.742	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	242	GLY	0	-0.034	-0.025	38.743	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	243	ASN	0	-0.063	-0.028	38.253	0.002	0.002	0.000	0.000	0.000	0.000
222	A	244	LEU	0	-0.027	-0.014	32.908	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.042	0.019	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	246	LEU	0	-0.073	-0.035	28.604	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	247	VAL	0	0.017	0.000	24.963	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	248	THR	0	-0.042	-0.022	21.516	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	249	GLY	0	0.076	0.014	20.375	0.015	0.015	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.017	-0.004	15.145	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.054	0.028	15.963	0.057	0.057	0.000	0.000	0.000	0.000
230	A	252	LEU	0	-0.020	0.006	11.971	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	253	LEU	0	0.024	0.012	11.776	0.248	0.248	0.000	0.000	0.000	0.000
232	A	254	LYS	1	0.855	0.909	13.440	0.468	0.468	0.000	0.000	0.000	0.000
233	A	255	THR	0	0.009	0.019	12.042	0.051	0.051	0.000	0.000	0.000	0.000
234	A	256	SER	0	-0.074	-0.047	8.521	0.005	0.005	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.905	0.944	7.206	1.464	1.464	0.000	0.000	0.000	0.000
236	A	258	ASN	0	-0.032	-0.014	3.829	-1.070	-0.618	0.002	-0.147	-0.306	-0.001
237	A	259	LEU	0	0.064	0.023	6.297	-0.196	-0.196	0.000	0.000	0.000	0.000
238	A	260	ALA	0	0.023	0.025	8.354	0.179	0.179	0.000	0.000	0.000	0.000
239	A	261	ALA	0	0.046	0.019	4.710	0.348	0.408	-0.001	-0.006	-0.053	0.000
240	A	262	ALA	0	0.038	0.011	6.644	0.509	0.509	0.000	0.000	0.000	0.000
241	A	263	THR	0	0.019	-0.010	8.960	0.575	0.575	0.000	0.000	0.000	0.000
242	A	264	ARG	1	0.930	0.980	9.052	1.609	1.609	0.000	0.000	0.000	0.000
243	A	265	PHE	0	0.034	0.014	9.203	0.339	0.339	0.000	0.000	0.000	0.000
244	A	266	LEU	0	0.013	0.001	11.105	0.309	0.309	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.026	-0.032	14.048	0.229	0.229	0.000	0.000	0.000	0.000
246	A	268	TYR	0	-0.047	-0.025	13.193	0.093	0.093	0.000	0.000	0.000	0.000
247	A	269	LEU	0	0.006	0.028	14.515	0.158	0.158	0.000	0.000	0.000	0.000
248	A	270	LEU	0	0.001	0.002	16.907	0.107	0.107	0.000	0.000	0.000	0.000
249	A	271	SER	0	-0.042	-0.019	18.101	0.094	0.094	0.000	0.000	0.000	0.000
250	A	272	PRO	0	0.063	0.012	20.064	0.009	0.009	0.000	0.000	0.000	0.000
251	A	273	GLN	0	0.029	0.021	18.653	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	274	ALA	0	0.043	0.028	17.803	0.031	0.031	0.000	0.000	0.000	0.000
253	A	275	GLN	0	-0.039	-0.034	19.813	0.077	0.077	0.000	0.000	0.000	0.000
254	A	276	GLN	0	0.022	0.021	22.937	0.034	0.034	0.000	0.000	0.000	0.000
255	A	277	TYR	0	-0.008	-0.019	19.472	0.051	0.051	0.000	0.000	0.000	0.000
256	A	278	PHE	0	0.003	-0.014	18.261	0.028	0.028	0.000	0.000	0.000	0.000
257	A	279	VAL	0	0.025	0.025	23.825	0.027	0.027	0.000	0.000	0.000	0.000
258	A	280	GLY	0	-0.002	0.007	26.585	0.029	0.029	0.000	0.000	0.000	0.000
259	A	281	ASN	0	-0.012	-0.005	23.762	0.009	0.009	0.000	0.000	0.000	0.000
260	A	282	ILE	0	-0.041	0.001	22.120	0.017	0.017	0.000	0.000	0.000	0.000
261	A	283	GLY	0	0.045	0.028	25.968	0.020	0.020	0.000	0.000	0.000	0.000
262	A	284	GLU	-1	-0.825	-0.867	24.148	-0.399	-0.399	0.000	0.000	0.000	0.000
263	A	285	TYR	0	0.003	-0.009	28.020	0.007	0.007	0.000	0.000	0.000	0.000
264	A	286	PRO	0	0.000	0.009	25.912	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	287	LEU	0	-0.006	-0.013	24.659	0.026	0.026	0.000	0.000	0.000	0.000
266	A	288	VAL	0	0.026	0.026	23.625	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.904	0.945	26.925	0.314	0.314	0.000	0.000	0.000	0.000
268	A	290	GLY	0	0.023	0.008	27.297	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.023	-0.008	26.001	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	292	ALA	0	-0.010	-0.010	28.804	0.015	0.015	0.000	0.000	0.000	0.000
271	A	293	LEU	0	-0.013	-0.018	30.979	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	294	ASP	-1	-0.767	-0.878	33.145	-0.172	-0.172	0.000	0.000	0.000	0.000
273	A	295	PRO	0	0.045	0.023	34.908	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	296	ASN	0	-0.111	-0.055	36.292	0.009	0.009	0.000	0.000	0.000	0.000
275	A	297	LEU	0	-0.046	-0.015	31.517	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	298	LEU	0	0.023	0.036	36.277	0.007	0.007	0.000	0.000	0.000	0.000
277	A	299	PRO	0	0.081	0.021	36.175	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	300	LEU	0	0.042	0.024	30.338	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.850	-0.942	34.179	-0.264	-0.264	0.000	0.000	0.000	0.000
280	A	302	GLU	-1	-0.839	-0.930	36.555	-0.175	-0.175	0.000	0.000	0.000	0.000
281	A	303	ALA	0	-0.021	-0.005	34.660	0.005	0.005	0.000	0.000	0.000	0.000
282	A	304	LEU	0	-0.029	-0.015	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	305	ALA	0	-0.012	0.014	35.952	0.003	0.003	0.000	0.000	0.000	0.000
284	A	306	LYS	1	0.897	0.945	39.375	0.178	0.178	0.000	0.000	0.000	0.000
285	A	307	SER	0	-0.054	-0.012	35.730	0.003	0.003	0.000	0.000	0.000	0.000
286	A	308	PRO	0	-0.011	0.023	36.731	0.003	0.003	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.830	0.893	37.077	0.198	0.198	0.000	0.000	0.000	0.000
288	A	310	LEU	0	0.003	0.008	35.489	0.007	0.007	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.799	-0.891	31.503	-0.339	-0.339	0.000	0.000	0.000	0.000
290	A	312	LEU	0	0.016	-0.010	29.555	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLU	-1	-0.837	-0.915	26.088	-0.479	-0.479	0.000	0.000	0.000	0.000
292	A	314	LYS	1	0.843	0.903	28.672	0.303	0.303	0.000	0.000	0.000	0.000
293	A	315	LEU	0	0.021	0.025	30.511	0.022	0.022	0.000	0.000	0.000	0.000
294	A	316	PRO	0	0.001	0.017	31.637	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	317	LEU	0	0.033	-0.005	28.435	0.017	0.017	0.000	0.000	0.000	0.000
296	A	318	ASP	-1	-0.887	-0.943	30.901	-0.229	-0.229	0.000	0.000	0.000	0.000
297	A	319	ARG	1	0.838	0.899	33.308	0.182	0.182	0.000	0.000	0.000	0.000
298	A	320	ALA	0	0.036	0.019	34.808	0.012	0.012	0.000	0.000	0.000	0.000
299	A	321	LEU	0	-0.014	-0.008	30.870	0.014	0.014	0.000	0.000	0.000	0.000
300	A	322	ARG	1	0.743	0.844	35.579	0.142	0.142	0.000	0.000	0.000	0.000
301	A	323	LEU	0	0.053	0.031	38.310	0.009	0.009	0.000	0.000	0.000	0.000
302	A	324	LEU	0	0.011	0.009	36.249	0.008	0.008	0.000	0.000	0.000	0.000
303	A	325	ARG	1	0.941	0.978	33.172	0.159	0.159	0.000	0.000	0.000	0.000
304	A	326	GLU	-1	-0.803	-0.857	40.295	-0.107	-0.107	0.000	0.000	0.000	0.000
305	A	327	THR	0	-0.040	-0.045	42.916	0.006	0.006	0.000	0.000	0.000	0.000
306	A	328	GLY	0	0.049	0.027	43.575	0.005	0.005	0.000	0.000	0.000	0.000
307	A	329	VAL	0	-0.089	-0.028	39.941	0.004	0.004	0.000	0.000	0.000	0.000
308	A	330	LEU	0	-0.028	-0.014	35.277	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:23:THR)