FMO DATABASE

FMODB ID: R9RM8

Calculation Name: 1SPX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SPX

Chain ID: A

ChEMBL ID:

UniProt ID: Q18946

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2740804.42894
FMO2-HF: Nuclear repulsion	2653516.937507
FMO2-HF: Total energy	-87287.491433
FMO2-MP2: Total energy	-87545.250433

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-24.14	-15.601	5.932	-6.921	-7.55	-0.062

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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	4	PHE	0	0.011	-0.018	3.337	-3.733	-1.664	0.028	-1.068	-1.028	0.002
4	A	5	ALA	0	0.068	0.051	2.851	0.554	1.174	0.052	-0.227	-0.445	0.000
5	A	6	GLU	-1	-0.972	-0.989	4.878	0.377	0.506	-0.001	-0.009	-0.120	0.000
6	A	7	LYS	1	0.903	0.982	7.707	2.242	2.242	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.001	0.003	9.237	-0.243	-0.243	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.010	0.006	11.431	0.091	0.091	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.019	0.020	13.050	0.061	0.061	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.001	0.003	13.175	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.061	0.035	16.964	0.060	0.060	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.036	0.014	20.179	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.018	-0.010	17.435	0.021	0.021	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.006	0.008	19.133	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.051	-0.043	21.329	0.059	0.059	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.079	0.036	20.709	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.051	0.050	17.877	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.059	0.025	16.796	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.880	0.965	16.207	0.365	0.365	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.023	0.007	14.770	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.012	-0.009	12.494	-0.146	-0.146	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.011	0.001	11.194	-0.293	-0.293	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.008	0.008	10.750	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.026	-0.005	7.272	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.045	-0.006	6.662	-0.739	-0.739	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.009	0.010	6.017	-1.175	-1.175	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.918	0.956	5.709	0.899	0.899	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.907	-0.949	2.505	-9.700	-6.171	1.214	-1.946	-2.797	-0.018
29	A	30	GLY	0	-0.009	0.003	2.081	-14.296	-12.234	4.629	-3.665	-3.026	-0.046
30	A	31	ALA	0	-0.043	-0.015	3.434	1.861	1.991	0.010	-0.006	-0.134	0.000
31	A	32	LYS	1	0.864	0.943	6.731	1.947	1.947	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.034	0.015	9.695	0.126	0.126	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.039	0.028	12.282	0.199	0.199	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.035	-0.008	15.252	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.003	-0.029	17.639	0.068	0.068	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.014	-0.014	21.370	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.927	0.971	24.548	0.284	0.284	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.004	0.002	27.174	0.021	0.021	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.075	0.026	25.821	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.875	-0.933	25.069	-0.237	-0.237	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.897	0.953	24.697	0.267	0.267	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.017	-0.002	20.259	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.786	-0.871	20.336	-0.422	-0.422	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.920	-0.960	20.514	-0.338	-0.338	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.059	-0.062	16.390	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.872	0.934	16.276	0.330	0.330	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.014	-0.017	16.122	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.022	-0.006	15.495	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.029	-0.009	10.922	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.012	-0.007	12.200	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.003	0.011	14.172	0.076	0.076	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.094	-0.038	9.782	0.071	0.071	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.006	-0.007	9.832	0.084	0.084	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.060	-0.015	7.829	0.062	0.062	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.026	0.004	10.148	0.064	0.064	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.862	-0.959	12.218	-0.452	-0.452	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.042	-0.017	13.643	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.056	-0.029	7.916	0.148	0.148	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.023	0.013	11.691	-0.205	-0.205	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.026	-0.022	14.162	0.179	0.179	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.002	-0.010	17.334	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.038	0.027	19.918	0.045	0.045	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.007	0.007	22.746	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.036	0.013	25.814	0.022	0.022	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.837	-0.869	27.417	-0.298	-0.298	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.057	0.017	25.146	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.070	-0.088	27.918	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.059	-0.020	31.146	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.843	-0.915	30.829	-0.284	-0.284	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.095	0.039	30.779	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.003	0.003	28.676	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.029	-0.025	26.430	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.810	-0.906	25.756	-0.346	-0.346	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.909	-0.936	25.304	-0.361	-0.361	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.047	-0.017	21.131	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.015	-0.017	21.342	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.026	-0.027	22.038	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.002	-0.021	21.713	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.054	-0.008	17.344	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.008	0.001	18.032	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.020	0.008	20.239	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.877	0.942	17.787	0.504	0.504	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.037	-0.034	14.266	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.004	0.012	15.883	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.834	0.911	11.741	1.225	1.225	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.002	-0.005	15.721	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.842	-0.894	12.507	-1.304	-1.304	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.003	-0.001	10.524	0.032	0.032	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.001	0.017	14.716	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.002	0.003	14.350	0.034	0.034	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.032	-0.032	17.495	0.029	0.029	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.009	-0.016	19.662	0.063	0.063	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.000	0.015	21.614	0.016	0.016	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.008	-0.009	25.005	0.023	0.023	0.000	0.000	0.000	0.000
95	A	109	GLN	0	0.039	0.026	41.133	0.004	0.004	0.000	0.000	0.000	0.000
96	A	110	SER	0	0.008	0.013	44.224	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	111	ILE	0	0.082	0.027	43.456	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.821	-0.915	42.970	-0.147	-0.147	0.000	0.000	0.000	0.000
99	A	113	SER	0	-0.023	-0.014	39.931	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	114	TYR	0	-0.021	0.003	38.667	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	115	ASP	-1	-0.851	-0.931	38.351	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	116	ALA	0	-0.062	-0.030	36.909	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	117	THR	0	-0.035	-0.026	33.841	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.026	0.001	33.436	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	119	ASN	0	-0.012	0.006	33.625	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	120	LEU	0	0.002	-0.004	28.397	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	121	ASN	0	-0.030	-0.022	28.964	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.023	0.024	29.093	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	123	ARG	1	0.944	0.977	30.439	0.220	0.220	0.000	0.000	0.000	0.000
110	A	124	SER	0	-0.044	-0.035	28.796	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.041	0.038	25.042	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	126	ILE	0	0.003	0.014	26.762	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	127	ALA	0	-0.046	-0.024	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.025	0.016	22.446	0.001	0.001	0.000	0.000	0.000	0.000
115	A	129	THR	0	0.030	-0.010	24.107	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.885	0.941	25.353	0.277	0.277	0.000	0.000	0.000	0.000
117	A	131	LYS	1	0.789	0.886	26.557	0.325	0.325	0.000	0.000	0.000	0.000
118	A	132	ALA	0	0.025	0.013	21.464	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	133	VAL	0	0.022	0.011	22.766	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	134	PRO	0	0.014	0.013	23.846	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	135	HIS	0	0.049	0.011	20.711	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.010	0.007	17.938	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	137	SER	0	-0.003	-0.005	19.984	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.074	-0.025	20.898	0.029	0.029	0.000	0.000	0.000	0.000
125	A	139	THR	0	-0.044	-0.038	15.677	0.032	0.032	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.887	0.953	16.367	0.335	0.335	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.053	0.024	16.085	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.847	-0.928	13.502	-0.894	-0.894	0.000	0.000	0.000	0.000
129	A	143	ILE	0	-0.010	0.001	16.707	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.019	-0.011	15.121	0.032	0.032	0.000	0.000	0.000	0.000
131	A	145	ASN	0	0.002	-0.015	18.383	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	146	ILE	0	0.010	0.014	18.083	0.009	0.009	0.000	0.000	0.000	0.000
133	A	147	SER	0	-0.005	-0.030	22.017	0.039	0.039	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.052	0.002	25.295	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	149	ILE	0	0.013	0.039	27.143	0.011	0.011	0.000	0.000	0.000	0.000
136	A	150	ALA	0	-0.035	-0.027	29.257	0.023	0.023	0.000	0.000	0.000	0.000
137	A	151	SER	0	-0.067	-0.025	30.144	0.025	0.025	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.055	0.003	30.948	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.038	-0.002	33.237	0.008	0.008	0.000	0.000	0.000	0.000
140	A	154	HIS	1	0.898	0.953	32.639	0.207	0.207	0.000	0.000	0.000	0.000
141	A	155	ALA	0	0.014	0.013	37.735	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	156	THR	0	-0.016	-0.033	34.559	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	PRO	0	0.014	-0.005	37.687	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	158	ASP	-1	-0.865	-0.916	37.585	-0.152	-0.152	0.000	0.000	0.000	0.000
145	A	159	PHE	0	-0.057	-0.030	34.041	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	160	PRO	0	0.017	0.012	36.522	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	161	TYR	0	0.021	-0.024	37.549	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	162	TYR	0	0.011	0.005	27.439	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.022	-0.003	32.614	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	164	ILE	0	0.027	0.021	33.653	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.006	0.004	32.544	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	166	LYS	1	0.862	0.944	25.955	0.366	0.366	0.000	0.000	0.000	0.000
153	A	167	ALA	0	0.050	0.035	30.058	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.041	-0.021	32.333	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	169	ILE	0	-0.006	0.001	26.205	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	170	ASP	-1	-0.820	-0.879	27.752	-0.338	-0.338	0.000	0.000	0.000	0.000
157	A	171	GLN	0	-0.027	-0.012	28.820	0.001	0.001	0.000	0.000	0.000	0.000
158	A	172	TYR	0	0.013	0.000	26.421	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	173	THR	0	0.009	0.002	23.836	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	174	ARG	1	0.885	0.952	26.441	0.251	0.251	0.000	0.000	0.000	0.000
161	A	175	ASN	0	-0.007	-0.014	28.521	0.009	0.009	0.000	0.000	0.000	0.000
162	A	176	THR	0	-0.018	-0.026	26.259	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	177	ALA	0	0.008	0.028	24.833	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.018	-0.011	25.750	0.002	0.002	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.933	-0.969	28.745	-0.270	-0.270	0.000	0.000	0.000	0.000
166	A	180	LEU	0	0.013	-0.012	24.475	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	ILE	0	-0.020	0.018	22.554	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	182	GLN	0	-0.039	-0.023	25.084	0.012	0.012	0.000	0.000	0.000	0.000
169	A	183	HIS	0	-0.040	-0.013	25.682	0.013	0.013	0.000	0.000	0.000	0.000
170	A	184	GLY	0	-0.046	-0.025	22.083	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	185	ILE	0	-0.029	-0.007	20.032	-0.066	-0.066	0.000	0.000	0.000	0.000
172	A	186	ARG	1	0.776	0.901	15.362	0.800	0.800	0.000	0.000	0.000	0.000
173	A	187	VAL	0	0.015	0.017	19.243	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	188	ASN	0	0.006	-0.006	18.618	0.106	0.106	0.000	0.000	0.000	0.000
175	A	189	SER	0	0.023	0.014	20.873	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	190	ILE	0	0.027	0.024	16.801	0.006	0.006	0.000	0.000	0.000	0.000
177	A	191	SER	0	-0.017	-0.015	21.440	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	192	PRO	0	-0.004	0.008	21.863	0.022	0.022	0.000	0.000	0.000	0.000
179	A	193	GLY	0	0.046	0.002	23.728	0.026	0.026	0.000	0.000	0.000	0.000
180	A	194	LEU	0	-0.031	-0.011	26.183	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	195	VAL	0	-0.001	-0.005	21.415	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	196	ALA	0	-0.020	-0.010	24.265	0.013	0.013	0.000	0.000	0.000	0.000
183	A	197	THR	0	-0.046	-0.074	21.724	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	198	GLY	0	0.027	0.032	21.558	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	213	PHE	0	0.047	0.011	33.220	0.002	0.002	0.000	0.000	0.000	0.000
186	A	214	TYR	0	0.065	0.018	37.057	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	215	SER	0	0.028	0.022	38.959	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	216	THR	0	0.035	0.007	34.619	0.000	0.000	0.000	0.000	0.000	0.000
189	A	217	MET	0	-0.018	-0.013	30.850	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	218	ALA	0	-0.014	0.004	34.910	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	219	THR	0	0.067	0.024	36.990	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	220	MET	0	-0.085	0.000	29.115	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.821	0.871	30.164	0.103	0.103	0.000	0.000	0.000	0.000
194	A	222	GLU	-1	-0.967	-0.962	33.789	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	223	CYS	0	-0.032	-0.015	34.203	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.035	-0.015	27.879	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	225	PRO	0	0.052	0.039	30.107	0.007	0.007	0.000	0.000	0.000	0.000
198	A	226	ALA	0	-0.007	0.002	25.624	0.009	0.009	0.000	0.000	0.000	0.000
199	A	227	GLY	0	-0.038	-0.015	27.564	0.009	0.009	0.000	0.000	0.000	0.000
200	A	228	VAL	0	0.006	-0.002	23.985	0.014	0.014	0.000	0.000	0.000	0.000
201	A	229	MET	0	-0.024	0.001	25.684	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	230	GLY	0	0.084	0.047	22.791	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	231	GLN	0	-0.009	0.010	19.045	0.015	0.015	0.000	0.000	0.000	0.000
204	A	232	PRO	0	0.014	-0.018	18.099	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	233	GLN	0	0.047	0.000	14.135	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	234	ASP	-1	-0.793	-0.874	14.475	-0.487	-0.487	0.000	0.000	0.000	0.000
207	A	235	ILE	0	-0.031	-0.021	16.287	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	236	ALA	0	-0.007	0.001	12.337	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	237	GLU	-1	-0.891	-0.951	10.227	-1.394	-1.394	0.000	0.000	0.000	0.000
210	A	238	VAL	0	-0.021	-0.007	12.038	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	239	ILE	0	-0.011	-0.011	13.111	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	240	ALA	0	0.007	0.001	8.374	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	241	PHE	0	-0.029	-0.020	10.337	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.009	-0.010	12.011	0.051	0.051	0.000	0.000	0.000	0.000
215	A	243	ALA	0	-0.001	0.018	10.930	0.090	0.090	0.000	0.000	0.000	0.000
216	A	244	ASP	-1	-0.767	-0.870	8.109	-1.997	-1.997	0.000	0.000	0.000	0.000
217	A	245	ARG	1	0.834	0.901	10.678	1.003	1.003	0.000	0.000	0.000	0.000
218	A	246	LYS	1	0.819	0.895	6.038	2.166	2.166	0.000	0.000	0.000	0.000
219	A	247	THR	0	0.004	0.005	9.777	0.092	0.092	0.000	0.000	0.000	0.000
220	A	248	SER	0	-0.011	-0.008	12.482	0.120	0.120	0.000	0.000	0.000	0.000
221	A	249	SER	0	0.007	-0.001	15.385	0.032	0.032	0.000	0.000	0.000	0.000
222	A	250	TYR	0	-0.025	-0.013	17.019	0.011	0.011	0.000	0.000	0.000	0.000
223	A	251	ILE	0	-0.033	0.008	18.024	0.033	0.033	0.000	0.000	0.000	0.000
224	A	252	ILE	0	0.002	-0.015	20.158	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	253	GLY	0	0.056	0.017	22.764	0.038	0.038	0.000	0.000	0.000	0.000
226	A	254	HIS	0	-0.011	0.000	22.401	0.033	0.033	0.000	0.000	0.000	0.000
227	A	255	GLN	0	-0.037	-0.019	23.163	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	256	LEU	0	0.006	-0.007	18.555	0.028	0.028	0.000	0.000	0.000	0.000
229	A	257	VAL	0	0.022	0.023	22.457	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	258	VAL	0	-0.018	-0.008	19.449	0.003	0.003	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.723	-0.852	22.578	-0.255	-0.255	0.000	0.000	0.000	0.000
232	A	260	GLY	0	0.018	0.019	24.611	0.018	0.018	0.000	0.000	0.000	0.000
233	A	261	GLY	0	0.042	0.006	26.050	0.023	0.023	0.000	0.000	0.000	0.000
234	A	262	SER	0	-0.007	-0.024	28.932	0.009	0.009	0.000	0.000	0.000	0.000
235	A	263	SER	0	-0.117	-0.081	29.507	0.014	0.014	0.000	0.000	0.000	0.000
236	A	264	LEU	0	-0.039	-0.018	29.962	0.007	0.007	0.000	0.000	0.000	0.000
237	A	265	ILE	0	-0.041	0.001	33.477	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)