FMO DATABASE

FMODB ID: QYYJY

Calculation Name: 4XY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XY3

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJD9

Base Structure: X-ray

Registration Date: 2023-06-21

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2672419.990523
FMO2-HF: Nuclear repulsion	2577297.321865
FMO2-HF: Total energy	-95122.668658
FMO2-MP2: Total energy	-95400.328634

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:8:THR)

Summations of interaction energy for fragment #1(A:8: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.
-29.279	-20.511	7.19	-5.988	-9.967	-0.059

Interaction energy analysis for fragmet #1(A:8:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / 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	10	ASP	-1	-0.818	-0.889	3.465	-1.481	0.550	0.002	-0.826	-1.206	-0.001
4	A	11	GLN	0	-0.008	-0.019	4.804	0.072	0.077	-0.001	-0.002	-0.002	0.000
5	A	12	GLN	0	-0.013	-0.024	8.238	0.010	0.010	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.814	-0.901	6.045	-3.053	-3.053	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.009	0.006	7.252	0.141	0.141	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.028	-0.023	10.383	0.147	0.147	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.026	-0.013	12.476	0.122	0.122	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.844	0.910	11.423	1.411	1.411	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.013	0.008	14.216	0.064	0.064	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.018	-0.004	16.369	0.074	0.074	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.868	-0.905	16.269	-0.759	-0.759	0.000	0.000	0.000	0.000
14	A	21	VAL	0	-0.016	-0.005	17.773	0.044	0.044	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.901	-0.962	19.657	-0.277	-0.277	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.008	0.023	22.321	0.043	0.043	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.012	-0.014	24.189	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	25	MET	0	-0.044	-0.011	25.589	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	26	ALA	0	0.003	0.001	28.620	0.016	0.016	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.899	-0.938	32.110	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	28	PRO	0	-0.043	-0.026	34.624	0.002	0.002	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.006	0.028	37.271	0.007	0.007	0.000	0.000	0.000	0.000
23	A	30	THR	0	0.005	-0.024	40.949	0.000	0.000	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.865	-0.915	43.497	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.017	0.001	46.178	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	33	PRO	0	-0.012	0.007	47.739	0.003	0.003	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.003	-0.016	50.676	0.004	0.004	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.031	-0.042	54.439	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	36	PRO	0	0.023	0.026	55.604	0.001	0.001	0.000	0.000	0.000	0.000
30	A	37	CYS	0	-0.079	-0.016	58.121	0.003	0.003	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.834	-0.904	60.939	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.015	-0.019	62.442	0.002	0.002	0.000	0.000	0.000	0.000
33	A	40	THR	0	-0.010	-0.017	60.624	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.050	0.030	58.718	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.009	0.017	56.993	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.936	0.964	56.176	0.067	0.067	0.000	0.000	0.000	0.000
37	A	44	ASN	0	-0.029	-0.017	55.400	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	45	ALA	0	0.033	0.033	52.678	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.030	0.007	51.262	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.018	-0.001	51.032	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	48	GLN	0	-0.007	-0.008	47.326	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.003	-0.013	46.209	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.011	0.013	46.041	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.001	0.018	45.835	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.000	-0.013	43.058	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	53	ALA	0	0.032	0.011	41.526	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.909	-0.942	40.946	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	55	ASN	0	0.008	-0.015	40.100	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	56	MET	0	-0.054	-0.029	35.449	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.883	0.916	36.234	0.134	0.134	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.930	-0.943	36.296	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.055	-0.063	33.618	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.009	-0.008	31.584	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.015	0.020	31.155	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.016	-0.005	31.431	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.038	0.006	27.918	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.022	0.001	26.594	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.892	0.945	26.574	0.177	0.177	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.874	-0.949	24.086	-0.262	-0.262	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.971	0.977	22.335	0.337	0.337	0.000	0.000	0.000	0.000
61	A	68	GLN	0	0.051	0.042	21.814	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.838	0.920	22.581	0.212	0.212	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.072	0.035	16.342	0.008	0.008	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.047	0.035	17.761	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	72	THR	0	-0.091	-0.060	17.803	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.038	-0.022	17.630	0.042	0.042	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.043	0.018	13.413	0.012	0.012	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.861	0.907	13.766	0.349	0.349	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.075	-0.019	15.760	0.097	0.097	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.030	0.020	10.638	0.094	0.094	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.013	0.004	10.826	0.089	0.089	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.908	0.961	11.901	0.190	0.190	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.046	-0.009	12.708	0.087	0.087	0.000	0.000	0.000	0.000
74	A	81	TYR	0	0.029	0.025	6.604	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	115	GLU	-1	-0.970	-0.996	36.805	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	116	LEU	0	-0.012	0.001	33.742	0.001	0.001	0.000	0.000	0.000	0.000
77	A	117	THR	0	-0.028	-0.027	37.694	0.001	0.001	0.000	0.000	0.000	0.000
78	A	118	ASP	-1	-0.893	-0.914	39.839	-0.136	-0.136	0.000	0.000	0.000	0.000
79	A	119	THR	0	-0.030	-0.023	41.558	0.003	0.003	0.000	0.000	0.000	0.000
80	A	120	PRO	0	-0.011	0.003	43.554	0.002	0.002	0.000	0.000	0.000	0.000
81	A	121	ARG	1	0.877	0.921	47.279	0.105	0.105	0.000	0.000	0.000	0.000
82	A	122	VAL	0	-0.027	-0.007	49.402	0.004	0.004	0.000	0.000	0.000	0.000
83	A	123	ALA	0	-0.036	-0.013	52.626	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	124	THR	0	0.019	-0.015	54.965	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	125	ALA	0	-0.041	-0.008	57.827	0.001	0.001	0.000	0.000	0.000	0.000
86	A	126	GLY	0	0.005	0.004	61.173	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	127	GLU	-1	-0.902	-0.953	62.107	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	128	PRO	0	-0.053	-0.022	64.682	0.000	0.000	0.000	0.000	0.000	0.000
89	A	129	ASN	0	-0.016	0.003	65.694	0.001	0.001	0.000	0.000	0.000	0.000
90	A	130	PHE	0	-0.004	-0.012	68.150	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	131	MET	0	-0.035	-0.002	67.570	0.001	0.001	0.000	0.000	0.000	0.000
92	A	132	ASP	-1	-0.850	-0.939	72.708	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	133	LEU	0	0.043	0.012	74.134	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	134	LYS	1	0.924	0.970	73.515	0.045	0.045	0.000	0.000	0.000	0.000
95	A	135	GLU	-1	-0.916	-0.965	71.470	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	136	ALA	0	0.025	0.016	69.555	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	137	ALA	0	0.044	0.018	68.753	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	138	ARG	1	0.926	0.973	69.560	0.055	0.055	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.847	0.937	66.253	0.060	0.060	0.000	0.000	0.000	0.000
100	A	140	LEU	0	0.032	0.012	63.535	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	141	GLU	-1	-0.866	-0.963	64.720	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	142	THR	0	-0.087	-0.038	65.836	0.000	0.000	0.000	0.000	0.000	0.000
103	A	143	GLY	0	0.050	0.011	61.906	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	144	ASP	-1	-0.794	-0.904	56.194	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	145	GLN	0	-0.049	0.005	59.111	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	146	GLY	0	0.024	0.005	55.417	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	147	ALA	0	-0.022	-0.001	53.835	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	148	SER	0	0.036	0.018	52.266	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	149	LEU	0	-0.009	-0.002	50.295	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	150	ALA	0	-0.014	-0.003	49.017	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	151	HIS	0	-0.040	-0.030	46.901	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	152	PHE	0	0.023	0.006	44.612	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	153	ALA	0	-0.044	-0.052	44.597	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.951	-0.959	43.649	-0.158	-0.158	0.000	0.000	0.000	0.000
115	A	155	GLY	0	0.037	0.012	42.122	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	156	TRP	0	-0.002	-0.011	37.294	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	157	ASN	0	-0.012	-0.006	38.693	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	158	THR	0	0.017	0.001	37.690	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	159	PHE	0	0.008	0.020	33.072	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	160	ASN	0	0.022	-0.003	34.015	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	161	LEU	0	-0.071	-0.025	33.022	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	162	THR	0	-0.027	-0.031	32.093	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	163	LEU	0	-0.011	0.013	29.182	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	164	GLN	0	-0.089	-0.056	28.212	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	165	GLY	0	-0.018	0.003	26.602	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	166	ASP	-1	-0.837	-0.918	24.403	-0.429	-0.429	0.000	0.000	0.000	0.000
127	A	167	VAL	0	0.036	-0.001	22.365	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	168	LYS	1	0.947	0.975	17.880	0.566	0.566	0.000	0.000	0.000	0.000
129	A	169	ARG	1	0.842	0.920	17.502	0.344	0.344	0.000	0.000	0.000	0.000
130	A	170	PHE	0	-0.042	-0.015	17.282	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	171	ARG	1	0.792	0.892	13.467	1.056	1.056	0.000	0.000	0.000	0.000
132	A	172	GLY	0	0.064	0.041	11.785	0.028	0.028	0.000	0.000	0.000	0.000
133	A	173	PHE	0	-0.071	-0.054	7.068	0.434	0.434	0.000	0.000	0.000	0.000
134	A	174	ASP	-1	-0.944	-0.958	6.364	-2.108	-2.108	0.000	0.000	0.000	0.000
135	A	175	ASN	0	-0.028	-0.007	2.359	-2.370	-1.993	1.126	-0.390	-1.113	-0.001
136	A	176	TRP	0	-0.029	-0.039	2.536	-0.837	-0.453	2.684	-0.699	-2.369	-0.017
137	A	177	GLU	-1	-0.881	-0.946	2.330	-22.479	-16.643	3.377	-4.060	-5.152	-0.039
138	A	178	GLY	0	0.001	0.000	3.677	0.976	1.111	0.002	-0.011	-0.125	-0.001
139	A	179	ASP	-1	-0.910	-0.939	5.805	-0.396	-0.396	0.000	0.000	0.000	0.000
140	A	180	ALA	0	-0.040	-0.026	7.121	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	181	ALA	0	0.053	0.032	5.671	0.152	0.152	0.000	0.000	0.000	0.000
142	A	182	THR	0	0.024	-0.021	7.709	0.084	0.084	0.000	0.000	0.000	0.000
143	A	183	ALA	0	-0.040	-0.015	9.823	0.189	0.189	0.000	0.000	0.000	0.000
144	A	184	CYS	0	-0.033	-0.026	10.941	0.174	0.174	0.000	0.000	0.000	0.000
145	A	185	GLU	-1	-0.840	-0.904	9.281	-2.266	-2.266	0.000	0.000	0.000	0.000
146	A	186	ALA	0	0.018	0.010	12.822	0.129	0.129	0.000	0.000	0.000	0.000
147	A	187	SER	0	-0.025	-0.008	15.719	0.092	0.092	0.000	0.000	0.000	0.000
148	A	188	LEU	0	-0.005	-0.003	13.353	0.085	0.085	0.000	0.000	0.000	0.000
149	A	189	ASP	-1	-0.837	-0.912	16.687	-0.586	-0.586	0.000	0.000	0.000	0.000
150	A	190	GLN	0	0.006	0.004	18.427	0.089	0.089	0.000	0.000	0.000	0.000
151	A	191	GLN	0	-0.023	-0.014	20.891	0.022	0.022	0.000	0.000	0.000	0.000
152	A	192	ARG	1	0.873	0.934	19.200	0.686	0.686	0.000	0.000	0.000	0.000
153	A	193	GLN	0	-0.024	-0.018	21.703	0.073	0.073	0.000	0.000	0.000	0.000
154	A	194	TRP	0	-0.029	-0.016	24.783	0.020	0.020	0.000	0.000	0.000	0.000
155	A	195	ILE	0	0.013	0.006	25.304	0.030	0.030	0.000	0.000	0.000	0.000
156	A	196	LEU	0	0.013	0.004	25.294	0.022	0.022	0.000	0.000	0.000	0.000
157	A	197	HIS	0	-0.017	0.001	28.578	0.021	0.021	0.000	0.000	0.000	0.000
158	A	198	MET	0	0.009	-0.002	30.513	0.024	0.024	0.000	0.000	0.000	0.000
159	A	199	ALA	0	0.010	0.011	31.078	0.018	0.018	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.974	0.987	32.777	0.239	0.239	0.000	0.000	0.000	0.000
161	A	201	LEU	0	-0.011	-0.015	34.725	0.017	0.017	0.000	0.000	0.000	0.000
162	A	202	SER	0	-0.006	0.004	35.426	0.015	0.015	0.000	0.000	0.000	0.000
163	A	203	ALA	0	0.024	0.010	37.264	0.011	0.011	0.000	0.000	0.000	0.000
164	A	204	ALA	0	-0.080	-0.039	38.914	0.010	0.010	0.000	0.000	0.000	0.000
165	A	205	MET	0	0.003	0.019	40.096	0.011	0.011	0.000	0.000	0.000	0.000
166	A	206	ALA	0	0.012	0.006	41.887	0.009	0.009	0.000	0.000	0.000	0.000
167	A	207	LYS	1	0.970	0.973	41.782	0.180	0.180	0.000	0.000	0.000	0.000
168	A	208	GLN	0	-0.029	-0.015	45.125	0.005	0.005	0.000	0.000	0.000	0.000
169	A	209	ALA	0	0.027	0.031	46.808	0.007	0.007	0.000	0.000	0.000	0.000
170	A	210	GLN	0	0.016	-0.004	45.950	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	211	TYR	0	-0.040	-0.011	49.235	0.005	0.005	0.000	0.000	0.000	0.000
172	A	212	VAL	0	0.047	0.018	50.999	0.005	0.005	0.000	0.000	0.000	0.000
173	A	213	ALA	0	0.003	0.007	52.615	0.005	0.005	0.000	0.000	0.000	0.000
174	A	214	GLN	0	-0.018	-0.027	51.227	0.002	0.002	0.000	0.000	0.000	0.000
175	A	215	LEU	0	-0.008	0.018	55.003	0.003	0.003	0.000	0.000	0.000	0.000
176	A	216	HIS	0	-0.017	-0.012	56.895	0.003	0.003	0.000	0.000	0.000	0.000
177	A	217	VAL	0	-0.004	-0.004	57.553	0.004	0.004	0.000	0.000	0.000	0.000
178	A	218	TRP	0	-0.057	-0.023	59.384	0.003	0.003	0.000	0.000	0.000	0.000
179	A	219	ALA	0	0.059	0.021	61.168	0.003	0.003	0.000	0.000	0.000	0.000
180	A	220	ARG	1	0.876	0.934	63.094	0.075	0.075	0.000	0.000	0.000	0.000
181	A	221	ARG	1	0.867	0.939	61.254	0.083	0.083	0.000	0.000	0.000	0.000
182	A	222	GLU	-1	-0.899	-0.949	64.913	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	223	HIS	0	-0.003	0.053	67.166	0.003	0.003	0.000	0.000	0.000	0.000
184	A	224	PRO	0	-0.055	-0.026	68.990	0.000	0.000	0.000	0.000	0.000	0.000
185	A	225	THR	0	0.086	0.055	70.834	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	226	TYR	0	0.014	-0.001	72.676	0.002	0.002	0.000	0.000	0.000	0.000
187	A	227	GLU	-1	-0.969	-0.988	74.576	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	228	ASP	-1	-0.840	-0.919	75.997	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	229	ILE	0	-0.055	-0.012	74.113	0.001	0.001	0.000	0.000	0.000	0.000
190	A	230	VAL	0	-0.001	0.001	78.348	0.002	0.002	0.000	0.000	0.000	0.000
191	A	231	GLY	0	-0.001	0.007	80.367	0.002	0.002	0.000	0.000	0.000	0.000
192	A	232	LEU	0	-0.024	-0.007	80.671	0.001	0.001	0.000	0.000	0.000	0.000
193	A	233	GLU	-1	-0.865	-0.959	81.023	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	234	ARG	1	0.872	0.930	84.207	0.042	0.042	0.000	0.000	0.000	0.000
195	A	235	LEU	0	0.015	0.007	85.874	0.001	0.001	0.000	0.000	0.000	0.000
196	A	236	TYR	0	0.025	-0.001	86.849	0.001	0.001	0.000	0.000	0.000	0.000
197	A	237	ALA	0	-0.070	-0.036	88.363	0.001	0.001	0.000	0.000	0.000	0.000
198	A	238	GLU	-1	-0.918	-0.950	90.254	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	239	ASN	0	-0.003	0.013	91.600	0.001	0.001	0.000	0.000	0.000	0.000
200	A	240	PRO	0	0.002	-0.019	93.060	0.000	0.000	0.000	0.000	0.000	0.000
201	A	241	SER	0	0.002	-0.014	95.186	0.000	0.000	0.000	0.000	0.000	0.000
202	A	242	ALA	0	0.022	0.011	91.926	0.000	0.000	0.000	0.000	0.000	0.000
203	A	243	ARG	1	0.853	0.930	90.538	0.036	0.036	0.000	0.000	0.000	0.000
204	A	244	ASP	-1	-0.925	-0.954	90.177	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	245	GLN	0	-0.019	-0.017	89.400	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	246	ILE	0	-0.015	0.003	85.801	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	247	LEU	0	0.010	0.006	85.161	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	248	PRO	0	0.011	-0.006	83.516	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	249	VAL	0	0.024	0.032	80.973	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	250	TYR	0	0.006	-0.005	80.062	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.001	0.006	79.450	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	252	GLU	-1	-0.906	-0.953	77.184	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	253	TYR	0	-0.050	-0.037	75.571	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	254	GLN	0	0.014	0.001	74.470	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	255	GLN	0	0.023	0.018	73.570	0.000	0.000	0.000	0.000	0.000	0.000
216	A	256	ARG	1	0.870	0.928	70.851	0.059	0.059	0.000	0.000	0.000	0.000
217	A	257	SER	0	-0.033	-0.054	69.734	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	258	GLU	-1	-0.888	-0.948	68.822	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	259	LYS	1	0.937	0.986	65.932	0.068	0.068	0.000	0.000	0.000	0.000
220	A	260	VAL	0	-0.027	-0.011	64.387	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	261	LEU	0	0.009	-0.007	63.892	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	262	THR	0	-0.010	-0.020	63.645	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	263	GLU	-1	-0.900	-0.961	60.392	-0.087	-0.087	0.000	0.000	0.000	0.000
224	A	264	TYR	0	-0.046	-0.031	58.149	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	265	ASN	0	0.010	-0.011	58.685	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.025	-0.005	57.883	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.865	0.935	55.133	0.088	0.088	0.000	0.000	0.000	0.000
228	A	268	ALA	0	0.005	0.004	53.943	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	269	ALA	0	-0.011	0.007	53.863	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.054	-0.018	48.440	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	271	GLU	-1	-0.847	-0.917	45.477	-0.117	-0.117	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.009	0.000	44.586	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	273	VAL	0	0.000	0.007	39.283	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	274	ASN	0	0.002	-0.005	39.507	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	275	PRO	0	0.029	0.025	34.792	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	276	PRO	0	0.023	0.025	31.518	0.007	0.007	0.000	0.000	0.000	0.000
237	A	277	LYS	1	0.974	0.972	31.365	0.145	0.145	0.000	0.000	0.000	0.000
238	A	278	PRO	0	0.000	0.016	27.683	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	279	PRO	0	-0.021	0.005	23.753	0.017	0.017	0.000	0.000	0.000	0.000
240	A	280	PRO	0	0.027	-0.020	24.145	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	281	ALA	0	0.001	0.019	20.551	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	282	ILE	0	0.020	0.002	15.436	0.006	0.006	0.000	0.000	0.000	0.000
243	A	283	LYS	1	0.894	0.964	17.172	0.139	0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:THR)