FMO DATABASE

FMODB ID: 7253K

Calculation Name: 5X3G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3G

Chain ID: A

ChEMBL ID:

UniProt ID: E6WYZ8

Base Structure: X-ray

Registration Date: 2023-06-26

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3432174.762009
FMO2-HF: Nuclear repulsion	3332856.145677
FMO2-HF: Total energy	-99318.616331
FMO2-MP2: Total energy	-99612.349894

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:7:THR)

Summations of interaction energy for fragment #1(A:7: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.
-9.33	-4.86	0.729	-2.331	-2.867	-0.007

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.011

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	9	ARG	1	0.857	0.887	2.688	0.152	3.370	0.696	-1.701	-2.213	-0.002
4	A	10	PRO	0	0.067	0.053	5.197	0.566	0.658	-0.001	-0.005	-0.086	0.000
5	A	11	ILE	0	0.019	-0.016	8.547	0.071	0.071	0.000	0.000	0.000	0.000
6	A	12	HIS	0	0.021	0.011	10.654	0.035	0.035	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.006	-0.013	10.386	0.001	0.001	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.022	0.001	9.920	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.027	-0.043	13.953	0.068	0.068	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.876	-0.904	16.522	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.011	0.014	16.034	0.015	0.015	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.018	-0.001	16.850	0.007	0.007	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.965	0.995	18.537	0.153	0.153	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.057	-0.012	21.278	0.017	0.017	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.085	-0.050	21.418	0.006	0.006	0.000	0.000	0.000	0.000
16	A	22	GLY	0	-0.015	-0.009	24.216	0.000	0.000	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.077	-0.033	21.662	0.001	0.001	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.804	-0.888	23.431	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.890	-0.956	21.517	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.866	-0.942	21.555	-0.190	-0.190	0.000	0.000	0.000	0.000
21	A	27	TRP	0	-0.044	-0.032	20.868	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.867	-0.915	17.154	-0.335	-0.335	0.000	0.000	0.000	0.000
23	A	29	PRO	0	-0.022	-0.030	16.738	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.019	0.005	17.898	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.014	-0.008	16.709	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.009	0.019	12.640	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	33	PRO	0	-0.012	-0.014	11.709	-0.178	-0.178	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.000	0.013	11.725	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.006	0.006	12.747	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	36	MET	0	-0.015	-0.004	7.771	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.099	-0.052	7.591	-0.485	-0.485	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.050	-0.011	9.577	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.831	-0.915	7.407	-1.861	-1.861	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.753	-0.862	3.114	-9.358	-8.198	0.034	-0.625	-0.568	-0.005
35	A	41	SER	0	-0.035	-0.015	6.529	0.625	0.625	0.000	0.000	0.000	0.000
36	A	42	TYR	0	-0.059	-0.049	9.322	0.222	0.222	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.032	-0.018	7.742	0.196	0.196	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.841	-0.905	9.248	0.090	0.090	0.000	0.000	0.000	0.000
39	A	45	TRP	0	-0.079	-0.033	11.132	0.094	0.094	0.000	0.000	0.000	0.000
40	A	46	MET	0	-0.006	-0.004	13.645	0.058	0.058	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.021	0.009	13.226	0.060	0.060	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.010	0.005	15.071	0.059	0.059	0.000	0.000	0.000	0.000
43	A	49	GLY	0	-0.061	-0.016	17.015	0.031	0.031	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.896	-0.946	19.607	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.017	0.011	20.415	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	52	TYR	0	-0.097	-0.074	18.459	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.057	-0.001	22.956	0.024	0.024	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.009	-0.017	23.866	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.030	0.016	23.558	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.855	0.875	16.339	0.163	0.163	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.824	-0.905	21.434	-0.169	-0.169	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.864	0.907	24.146	0.141	0.141	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.042	0.000	18.396	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.002	-0.009	18.271	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.061	0.033	22.570	0.010	0.010	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.053	-0.011	25.442	0.014	0.014	0.000	0.000	0.000	0.000
57	A	63	PHE	0	-0.011	-0.019	21.935	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	64	SER	0	-0.053	-0.029	25.448	0.010	0.010	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.058	-0.019	27.351	0.020	0.020	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.020	-0.012	28.751	0.005	0.005	0.000	0.000	0.000	0.000
61	A	67	ARG	1	0.862	0.937	27.362	0.140	0.140	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.028	0.003	24.165	0.001	0.001	0.000	0.000	0.000	0.000
63	A	69	ASN	0	0.001	-0.010	26.716	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.892	-0.935	30.185	-0.138	-0.138	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.067	-0.029	27.307	0.005	0.005	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.916	0.964	30.566	0.135	0.135	0.000	0.000	0.000	0.000
67	A	73	TYR	0	-0.010	-0.026	32.461	0.003	0.003	0.000	0.000	0.000	0.000
68	A	74	ILE	0	0.021	0.020	25.788	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.060	-0.008	29.692	0.003	0.003	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.031	-0.004	24.342	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.005	0.010	28.060	0.021	0.021	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.037	-0.029	26.708	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.779	-0.886	24.605	-0.293	-0.293	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.003	0.014	24.603	0.024	0.024	0.000	0.000	0.000	0.000
75	A	81	TYR	0	-0.046	-0.038	27.586	0.005	0.005	0.000	0.000	0.000	0.000
76	A	82	PRO	0	-0.017	0.006	29.956	0.007	0.007	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.759	0.850	31.011	0.140	0.140	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.061	0.017	30.177	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.782	-0.879	31.091	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.067	-0.057	33.150	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.008	0.004	27.876	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.002	-0.010	29.190	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.070	0.033	26.283	0.004	0.004	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.075	-0.043	26.869	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.001	0.013	28.591	0.003	0.003	0.000	0.000	0.000	0.000
86	A	92	PHE	0	-0.005	-0.010	29.957	0.015	0.015	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.022	0.007	33.176	0.012	0.012	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.781	-0.848	33.519	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	95	GLY	0	0.022	0.004	34.232	0.008	0.008	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.746	0.836	35.496	0.104	0.104	0.000	0.000	0.000	0.000
91	A	97	VAL	0	-0.118	-0.053	38.521	0.008	0.008	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.900	0.940	39.859	0.071	0.071	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.751	-0.848	42.148	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	100	ILE	0	0.019	0.023	42.787	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.013	-0.005	46.282	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.039	-0.025	50.028	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.034	0.004	52.709	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.949	0.980	52.770	0.060	0.060	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.093	0.061	54.138	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.003	0.002	47.669	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.021	-0.014	45.836	0.003	0.003	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.936	0.949	46.514	0.076	0.076	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.683	-0.781	42.317	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.052	0.040	43.049	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.064	-0.053	44.111	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.765	0.861	41.110	0.089	0.089	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.054	0.041	39.653	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.001	-0.004	41.100	0.001	0.001	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.033	0.008	38.368	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.041	0.024	37.602	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.816	0.911	41.079	0.101	0.101	0.000	0.000	0.000	0.000
112	A	118	ASN	0	0.016	0.007	43.472	0.009	0.009	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.026	0.017	39.600	0.002	0.002	0.000	0.000	0.000	0.000
114	A	120	ILE	0	0.005	0.003	42.923	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.861	0.921	45.242	0.083	0.083	0.000	0.000	0.000	0.000
116	A	122	MET	0	-0.030	0.020	42.758	0.004	0.004	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.036	0.008	44.454	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.035	-0.028	46.549	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.010	0.003	50.004	0.003	0.003	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.017	0.001	47.628	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.769	0.851	49.015	0.078	0.078	0.000	0.000	0.000	0.000
122	A	128	GLY	0	-0.001	0.008	50.771	0.003	0.003	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.044	-0.018	52.634	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.032	-0.023	52.259	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.727	-0.819	55.346	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.022	0.000	54.024	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.785	0.853	54.943	0.059	0.059	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.835	-0.892	57.100	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	135	THR	0	0.047	0.024	51.900	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.026	-0.032	53.385	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.052	-0.047	51.852	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.862	-0.922	55.359	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.031	0.025	57.274	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.002	-0.010	51.373	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.055	-0.027	55.294	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.001	-0.005	57.309	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.024	0.010	55.572	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.781	-0.866	57.199	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.777	0.857	52.772	0.058	0.058	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.038	-0.016	52.833	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.030	0.018	52.605	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.000	0.016	49.586	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.043	-0.007	43.866	0.002	0.002	0.000	0.000	0.000	0.000
144	A	150	SER	0	-0.048	-0.040	46.190	0.003	0.003	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.037	-0.041	42.251	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	MET	0	0.026	0.013	37.925	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.842	0.897	37.747	0.081	0.081	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.750	-0.847	38.391	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	155	LEU	0	-0.001	0.006	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.853	0.912	32.982	0.135	0.135	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.755	-0.862	35.745	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.057	-0.031	37.320	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	PHE	0	0.014	0.005	34.759	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.718	-0.834	31.693	-0.158	-0.158	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.858	0.906	34.536	0.100	0.100	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.026	-0.012	37.442	0.006	0.006	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.044	0.032	33.733	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.069	-0.045	32.725	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.037	0.030	24.726	0.003	0.003	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.049	-0.025	29.245	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.063	0.039	22.420	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	168	ASN	0	-0.034	-0.025	24.844	0.020	0.020	0.000	0.000	0.000	0.000
163	A	169	MET	0	-0.062	-0.036	22.895	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.009	0.002	20.408	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.010	-0.001	19.256	0.041	0.041	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.010	0.001	17.604	0.027	0.027	0.000	0.000	0.000	0.000
167	A	173	PHE	0	-0.008	-0.008	21.946	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.025	-0.010	21.226	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.004	-0.016	24.504	0.024	0.024	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.923	0.958	26.520	0.135	0.135	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.889	-0.954	27.505	-0.183	-0.183	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.786	-0.831	21.651	-0.288	-0.288	0.000	0.000	0.000	0.000
173	A	179	SER	0	-0.012	-0.014	22.743	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.828	0.900	23.211	0.281	0.281	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.869	0.921	16.792	0.373	0.373	0.000	0.000	0.000	0.000
176	A	182	HIS	0	0.064	0.032	18.592	-0.110	-0.110	0.000	0.000	0.000	0.000
177	A	183	ILE	0	-0.014	-0.005	18.551	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	184	ARG	1	0.881	0.937	17.491	0.481	0.481	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.008	0.012	14.310	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	186	TRP	0	0.093	0.025	14.626	-0.106	-0.106	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.875	0.946	16.904	0.443	0.443	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.014	0.012	13.122	0.041	0.041	0.000	0.000	0.000	0.000
183	A	189	PHE	0	0.094	0.047	14.781	0.021	0.021	0.000	0.000	0.000	0.000
184	A	190	ILE	0	-0.015	-0.011	15.765	0.055	0.055	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.814	-0.892	17.433	-0.512	-0.512	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.866	0.920	13.716	0.762	0.762	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.034	0.017	17.118	0.035	0.035	0.000	0.000	0.000	0.000
188	A	194	LEU	0	-0.056	-0.034	19.480	0.043	0.043	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.866	-0.916	17.565	-0.576	-0.576	0.000	0.000	0.000	0.000
190	A	196	GLY	0	0.010	0.013	19.987	0.028	0.028	0.000	0.000	0.000	0.000
191	A	197	PHE	0	0.013	-0.019	21.041	0.029	0.029	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.957	-0.977	24.137	-0.234	-0.234	0.000	0.000	0.000	0.000
193	A	199	ALA	0	0.043	0.024	25.939	0.020	0.020	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.058	-0.020	24.575	0.026	0.026	0.000	0.000	0.000	0.000
195	A	201	GLY	0	-0.009	0.008	29.097	0.014	0.014	0.000	0.000	0.000	0.000
196	A	202	PRO	0	-0.042	-0.007	27.880	0.012	0.012	0.000	0.000	0.000	0.000
197	A	203	THR	0	-0.017	-0.020	30.614	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	204	LEU	0	0.001	0.001	27.719	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.011	-0.007	31.478	0.014	0.014	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.035	-0.022	30.000	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.060	0.026	33.523	0.010	0.010	0.000	0.000	0.000	0.000
202	A	208	GLY	0	0.042	0.017	34.464	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	209	ALA	0	0.006	-0.006	32.407	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	210	HIS	0	0.000	0.008	28.747	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	211	ALA	0	0.073	0.050	29.798	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.946	0.963	29.442	0.225	0.225	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.804	-0.892	25.436	-0.335	-0.335	0.000	0.000	0.000	0.000
208	A	214	VAL	0	0.076	0.036	26.265	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	215	GLN	0	-0.082	-0.048	26.524	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.753	0.869	24.159	0.293	0.293	0.000	0.000	0.000	0.000
211	A	217	LEU	0	-0.010	0.017	20.626	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.805	0.875	18.738	0.579	0.579	0.000	0.000	0.000	0.000
213	A	219	SER	0	0.015	-0.007	21.106	0.037	0.037	0.000	0.000	0.000	0.000
214	A	220	ALA	0	0.039	0.019	23.478	0.023	0.023	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.834	0.909	26.184	0.310	0.310	0.000	0.000	0.000	0.000
216	A	222	GLY	0	0.018	0.026	27.347	0.016	0.016	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.005	0.021	25.853	0.007	0.007	0.000	0.000	0.000	0.000
218	A	224	PRO	0	0.021	0.017	30.030	0.004	0.004	0.000	0.000	0.000	0.000
219	A	225	GLN	0	-0.005	-0.002	29.919	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	226	VAL	0	0.007	0.002	34.125	0.012	0.012	0.000	0.000	0.000	0.000
221	A	227	ALA	0	-0.016	0.003	36.105	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	228	LEU	0	0.014	0.007	36.952	0.010	0.010	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.770	-0.846	38.472	-0.121	-0.121	0.000	0.000	0.000	0.000
224	A	230	HIS	0	0.017	0.003	34.583	0.005	0.005	0.000	0.000	0.000	0.000
225	A	231	PRO	0	0.085	0.040	37.663	0.007	0.007	0.000	0.000	0.000	0.000
226	A	232	TYR	0	-0.048	-0.022	38.911	0.008	0.008	0.000	0.000	0.000	0.000
227	A	233	ASN	0	-0.051	-0.029	41.022	0.008	0.008	0.000	0.000	0.000	0.000
228	A	234	HIS	0	0.045	0.009	43.995	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.001	-0.031	46.246	0.003	0.003	0.000	0.000	0.000	0.000
230	A	236	PHE	0	0.004	0.016	40.675	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	ILE	0	-0.070	-0.037	45.394	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	VAL	0	0.012	-0.001	48.109	0.002	0.002	0.000	0.000	0.000	0.000
233	A	239	ASN	0	-0.036	-0.021	44.412	0.000	0.000	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.864	-0.937	46.831	-0.089	-0.089	0.000	0.000	0.000	0.000
235	A	241	LYS	1	0.938	0.969	40.580	0.136	0.136	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.040	-0.020	42.821	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	243	TRP	0	0.019	-0.018	43.830	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.951	-0.965	45.195	-0.105	-0.105	0.000	0.000	0.000	0.000
239	A	245	LEU	0	-0.047	-0.017	37.914	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	246	PHE	0	0.023	-0.036	37.752	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	247	GLY	0	0.053	0.033	42.750	0.002	0.002	0.000	0.000	0.000	0.000
242	A	248	PRO	0	-0.032	-0.017	43.818	0.003	0.003	0.000	0.000	0.000	0.000
243	A	249	MET	0	-0.041	0.004	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.730	-0.827	42.872	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	251	LEU	0	-0.013	0.004	39.305	0.002	0.002	0.000	0.000	0.000	0.000
246	A	252	LEU	0	-0.022	-0.004	42.990	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	253	LEU	0	0.023	0.038	45.873	0.004	0.004	0.000	0.000	0.000	0.000
248	A	254	LYS	1	0.823	0.892	45.644	0.062	0.062	0.000	0.000	0.000	0.000
249	A	255	ARG	1	0.827	0.902	43.775	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)