FMO DATABASE

FMODB ID: QYQMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2740555.347823
FMO2-HF: Nuclear repulsion	2653266.948364
FMO2-HF: Total energy	-87288.399459
FMO2-MP2: Total energy	-87546.001727

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.
-28.418	-25.628	17.315	-10.89	-9.216	-0.083

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 : -0.033 / q_NPA : -0.040

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	0.008	-0.013	3.404	-4.310	-2.182	0.026	-1.200	-0.954	0.000
4	A	5	ALA	0	0.061	0.045	2.795	0.573	1.260	0.065	-0.256	-0.496	0.000
5	A	6	GLU	-1	-0.952	-0.974	4.836	0.396	0.544	-0.001	-0.012	-0.135	0.000
6	A	7	LYS	1	0.828	0.930	7.471	2.016	2.016	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.012	0.017	8.988	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.001	0.002	11.076	0.075	0.075	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.030	0.026	12.746	0.071	0.071	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.001	0.000	12.646	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.062	0.045	16.679	0.067	0.067	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.030	0.012	20.015	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.020	-0.021	17.245	0.020	0.020	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.023	0.020	18.956	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.077	-0.055	21.230	0.053	0.053	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.073	0.034	20.734	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.055	0.039	18.025	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.077	0.045	16.809	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.860	0.947	16.189	0.345	0.345	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.018	0.004	14.773	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.002	-0.022	12.505	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.011	0.002	11.228	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.011	0.005	10.581	-0.219	-0.219	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.051	-0.011	7.148	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.054	-0.004	6.688	-0.728	-0.728	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.008	0.010	5.782	-1.144	-1.144	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.922	0.959	5.535	1.062	1.062	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.853	-0.911	2.476	-10.289	-6.341	1.925	-2.462	-3.412	-0.023
29	A	30	GLY	0	0.012	0.034	1.735	-16.403	-20.630	15.283	-6.997	-4.059	-0.060
30	A	31	ALA	0	-0.034	-0.005	3.351	1.582	1.688	0.017	0.037	-0.160	0.000
31	A	32	LYS	1	0.827	0.917	6.501	1.653	1.653	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.012	-0.003	9.445	0.089	0.089	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.021	0.011	12.081	0.182	0.182	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.027	-0.004	14.968	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.003	-0.031	17.443	0.065	0.065	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.010	-0.011	21.163	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.879	0.926	24.344	0.267	0.267	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.001	0.003	27.008	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.071	0.024	25.706	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.880	-0.934	24.978	-0.221	-0.221	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.891	0.945	24.669	0.246	0.246	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.015	0.003	19.999	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.784	-0.862	20.243	-0.387	-0.387	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.879	-0.921	20.484	-0.318	-0.318	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.068	-0.060	16.141	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.853	0.916	16.207	0.282	0.282	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.027	-0.030	16.131	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.053	-0.038	15.390	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.026	-0.009	10.888	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.008	-0.001	12.156	0.016	0.016	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.004	0.009	13.925	0.075	0.075	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.090	-0.037	9.669	0.060	0.060	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.005	-0.005	9.629	0.081	0.081	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.066	-0.021	7.943	0.084	0.084	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.030	0.008	10.293	0.019	0.019	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.834	-0.939	12.306	-0.387	-0.387	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.021	-0.009	13.878	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.028	-0.007	8.164	0.048	0.048	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.020	0.011	11.602	-0.208	-0.208	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.000	0.005	14.091	0.173	0.173	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.008	-0.008	17.218	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.024	0.023	19.795	0.044	0.044	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.008	0.007	22.581	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.037	0.019	25.650	0.021	0.021	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.801	-0.855	27.197	-0.281	-0.281	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.067	0.025	24.798	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.063	-0.052	27.648	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.061	-0.028	30.874	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.834	-0.909	30.558	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.076	0.028	30.514	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.008	0.010	28.447	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.049	-0.046	26.149	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.801	-0.895	25.492	-0.329	-0.329	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.914	-0.928	25.277	-0.328	-0.328	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.047	-0.026	20.905	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.028	-0.012	21.078	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.014	-0.030	21.804	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.004	-0.015	21.552	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.008	0.007	16.552	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.038	-0.005	17.846	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.017	0.011	20.037	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.866	0.924	17.612	0.456	0.456	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.038	-0.040	14.082	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.004	0.019	15.732	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.802	0.879	11.838	1.201	1.201	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.012	-0.001	15.500	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.787	-0.855	12.173	-1.232	-1.232	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.005	0.003	10.297	0.032	0.032	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.006	0.022	14.360	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.005	0.008	14.346	0.032	0.032	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.033	-0.032	17.478	0.034	0.034	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.014	-0.016	19.702	0.044	0.044	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.004	0.017	21.648	0.017	0.017	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.003	-0.004	24.958	0.021	0.021	0.000	0.000	0.000	0.000
95	A	109	GLN	0	0.040	0.027	41.188	0.004	0.004	0.000	0.000	0.000	0.000
96	A	110	SER	0	-0.035	-0.045	44.238	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	111	ILE	0	0.085	0.030	43.482	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.785	-0.869	43.005	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	113	SER	0	-0.021	-0.010	39.970	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	114	TYR	0	-0.013	0.015	38.698	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	115	ASP	-1	-0.862	-0.934	38.384	-0.178	-0.178	0.000	0.000	0.000	0.000
102	A	116	ALA	0	-0.062	-0.030	36.876	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	117	THR	0	-0.039	-0.038	33.958	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.036	0.010	33.469	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	119	ASN	0	-0.012	0.003	33.602	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.002	-0.008	28.333	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	121	ASN	0	-0.034	-0.029	29.003	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.018	0.017	29.125	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	123	ARG	1	0.959	0.986	30.370	0.212	0.212	0.000	0.000	0.000	0.000
110	A	124	SER	0	-0.047	-0.033	28.417	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.034	0.032	24.976	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	126	ILE	0	0.004	0.018	26.525	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	127	ALA	0	-0.042	-0.019	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.035	0.019	22.261	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	THR	0	0.013	-0.022	23.631	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.903	0.953	25.006	0.268	0.268	0.000	0.000	0.000	0.000
117	A	131	LYS	1	0.798	0.888	26.315	0.304	0.304	0.000	0.000	0.000	0.000
118	A	132	ALA	0	0.025	0.014	21.163	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	133	VAL	0	0.019	0.007	22.440	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	134	PRO	0	0.024	0.021	23.510	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	135	HIS	0	0.048	0.013	20.450	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.012	0.003	17.479	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	137	SER	0	0.003	-0.006	19.648	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.078	-0.028	20.681	0.028	0.028	0.000	0.000	0.000	0.000
125	A	139	THR	0	-0.052	-0.041	15.673	0.028	0.028	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.882	0.949	16.387	0.307	0.307	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.049	0.022	15.774	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.818	-0.891	13.792	-0.875	-0.875	0.000	0.000	0.000	0.000
129	A	143	ILE	0	-0.007	0.007	16.745	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.017	-0.014	15.154	0.029	0.029	0.000	0.000	0.000	0.000
131	A	145	ASN	0	-0.016	-0.023	18.404	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	146	ILE	0	0.014	0.013	17.995	0.008	0.008	0.000	0.000	0.000	0.000
133	A	147	SER	0	-0.007	-0.033	22.026	0.040	0.040	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.036	0.000	25.292	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	ILE	0	0.017	0.038	27.091	0.011	0.011	0.000	0.000	0.000	0.000
136	A	150	ALA	0	-0.034	-0.024	29.229	0.022	0.022	0.000	0.000	0.000	0.000
137	A	151	SER	0	-0.063	-0.034	30.085	0.026	0.026	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.057	0.002	30.924	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.044	-0.007	33.210	0.008	0.008	0.000	0.000	0.000	0.000
140	A	154	HIS	1	0.871	0.928	32.770	0.205	0.205	0.000	0.000	0.000	0.000
141	A	155	ALA	0	0.020	0.020	37.709	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	156	THR	0	0.001	-0.020	34.460	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	PRO	0	0.020	0.003	37.667	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	158	ASP	-1	-0.878	-0.927	37.505	-0.152	-0.152	0.000	0.000	0.000	0.000
145	A	159	PHE	0	-0.040	-0.021	33.846	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	160	PRO	0	0.017	0.028	36.520	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	161	TYR	0	0.016	-0.025	37.561	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	162	TYR	0	0.007	0.001	27.414	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.025	-0.011	32.622	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	164	ILE	0	0.010	0.014	33.653	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.003	0.004	32.646	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	166	LYS	1	0.867	0.934	25.822	0.367	0.367	0.000	0.000	0.000	0.000
153	A	167	ALA	0	0.042	0.033	30.061	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.039	-0.019	32.336	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	169	ILE	0	0.000	0.003	26.220	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	170	ASP	-1	-0.805	-0.846	27.554	-0.342	-0.342	0.000	0.000	0.000	0.000
157	A	171	GLN	0	-0.021	-0.011	28.821	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	172	TYR	0	0.015	-0.001	26.166	0.011	0.011	0.000	0.000	0.000	0.000
159	A	173	THR	0	-0.001	0.001	23.708	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	174	ARG	1	0.865	0.930	26.453	0.252	0.252	0.000	0.000	0.000	0.000
161	A	175	ASN	0	-0.009	-0.007	28.524	0.009	0.009	0.000	0.000	0.000	0.000
162	A	176	THR	0	0.003	-0.026	26.424	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	177	ALA	0	-0.003	0.024	24.856	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.019	-0.012	25.766	0.002	0.002	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.929	-0.965	28.759	-0.263	-0.263	0.000	0.000	0.000	0.000
166	A	180	LEU	0	0.028	-0.011	24.403	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	ILE	0	-0.017	0.020	22.375	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	182	GLN	0	-0.058	-0.024	25.110	0.016	0.016	0.000	0.000	0.000	0.000
169	A	183	HIS	0	-0.043	-0.019	25.366	0.014	0.014	0.000	0.000	0.000	0.000
170	A	184	GLY	0	-0.038	-0.020	22.117	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	185	ILE	0	-0.026	0.003	19.966	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	186	ARG	1	0.772	0.890	15.393	0.823	0.823	0.000	0.000	0.000	0.000
173	A	187	VAL	0	0.002	0.006	19.269	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	188	ASN	0	0.001	-0.011	18.753	0.101	0.101	0.000	0.000	0.000	0.000
175	A	189	SER	0	0.022	0.010	20.880	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	190	ILE	0	0.024	0.021	16.820	0.003	0.003	0.000	0.000	0.000	0.000
177	A	191	SER	0	-0.005	-0.009	21.421	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	PRO	0	-0.004	0.010	21.852	0.020	0.020	0.000	0.000	0.000	0.000
179	A	193	GLY	0	0.037	0.004	23.698	0.027	0.027	0.000	0.000	0.000	0.000
180	A	194	LEU	0	-0.034	-0.012	26.152	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	195	VAL	0	-0.007	-0.008	21.331	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	196	ALA	0	-0.013	-0.005	24.295	0.013	0.013	0.000	0.000	0.000	0.000
183	A	197	THR	0	-0.007	-0.025	22.113	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	198	GLY	0	0.010	0.017	21.617	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	213	PHE	0	0.035	0.006	33.299	0.002	0.002	0.000	0.000	0.000	0.000
186	A	214	TYR	0	0.069	0.021	37.217	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	215	SER	0	0.042	0.029	39.144	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	216	THR	0	0.026	0.005	35.120	0.000	0.000	0.000	0.000	0.000	0.000
189	A	217	MET	0	-0.013	-0.011	30.906	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	218	ALA	0	-0.013	0.006	35.113	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	219	THR	0	0.057	0.013	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	220	MET	0	-0.069	-0.009	29.244	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.845	0.898	30.446	0.107	0.107	0.000	0.000	0.000	0.000
194	A	222	GLU	-1	-0.969	-0.964	34.097	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	223	CYS	0	-0.030	-0.009	34.090	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.026	-0.009	27.872	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	225	PRO	0	0.047	0.044	30.439	0.007	0.007	0.000	0.000	0.000	0.000
198	A	226	ALA	0	-0.012	0.001	25.975	0.009	0.009	0.000	0.000	0.000	0.000
199	A	227	GLY	0	-0.032	-0.012	27.891	0.009	0.009	0.000	0.000	0.000	0.000
200	A	228	VAL	0	-0.021	-0.017	24.319	0.013	0.013	0.000	0.000	0.000	0.000
201	A	229	MET	0	-0.018	0.002	25.922	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	230	GLY	0	0.094	0.063	22.786	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	231	GLN	0	-0.024	-0.025	19.104	0.018	0.018	0.000	0.000	0.000	0.000
204	A	232	PRO	0	0.005	-0.012	17.959	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	233	GLN	0	0.044	-0.001	14.074	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	234	ASP	-1	-0.802	-0.886	14.428	-0.496	-0.496	0.000	0.000	0.000	0.000
207	A	235	ILE	0	-0.036	-0.024	16.233	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	236	ALA	0	-0.005	0.006	12.368	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	237	GLU	-1	-0.813	-0.921	9.648	-1.645	-1.645	0.000	0.000	0.000	0.000
210	A	238	VAL	0	-0.019	-0.003	11.986	-0.087	-0.087	0.000	0.000	0.000	0.000
211	A	239	ILE	0	-0.011	-0.011	13.124	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	240	ALA	0	0.008	-0.001	8.324	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	241	PHE	0	-0.011	-0.010	10.315	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.011	0.001	11.965	0.051	0.051	0.000	0.000	0.000	0.000
215	A	243	ALA	0	0.006	0.018	11.000	0.103	0.103	0.000	0.000	0.000	0.000
216	A	244	ASP	-1	-0.757	-0.855	7.755	-2.252	-2.252	0.000	0.000	0.000	0.000
217	A	245	ARG	1	0.829	0.881	10.670	1.021	1.021	0.000	0.000	0.000	0.000
218	A	246	LYS	1	0.786	0.866	6.180	2.098	2.098	0.000	0.000	0.000	0.000
219	A	247	THR	0	-0.004	0.000	9.806	0.095	0.095	0.000	0.000	0.000	0.000
220	A	248	SER	0	-0.019	-0.022	12.512	0.127	0.127	0.000	0.000	0.000	0.000
221	A	249	SER	0	0.014	0.005	15.419	0.048	0.048	0.000	0.000	0.000	0.000
222	A	250	TYR	0	-0.035	-0.017	17.055	0.013	0.013	0.000	0.000	0.000	0.000
223	A	251	ILE	0	-0.032	0.004	18.057	0.035	0.035	0.000	0.000	0.000	0.000
224	A	252	ILE	0	-0.008	-0.015	20.141	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	253	GLY	0	0.065	0.023	22.751	0.038	0.038	0.000	0.000	0.000	0.000
226	A	254	HIS	0	-0.011	0.003	22.080	0.036	0.036	0.000	0.000	0.000	0.000
227	A	255	GLN	0	-0.020	0.000	23.145	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	256	LEU	0	-0.005	-0.009	18.562	0.027	0.027	0.000	0.000	0.000	0.000
229	A	257	VAL	0	0.020	0.020	22.421	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	258	VAL	0	-0.012	-0.008	19.288	0.002	0.002	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.738	-0.864	22.526	-0.260	-0.260	0.000	0.000	0.000	0.000
232	A	260	GLY	0	0.021	0.020	24.547	0.019	0.019	0.000	0.000	0.000	0.000
233	A	261	GLY	0	0.042	0.007	26.111	0.022	0.022	0.000	0.000	0.000	0.000
234	A	262	SER	0	-0.005	-0.034	28.948	0.009	0.009	0.000	0.000	0.000	0.000
235	A	263	SER	0	-0.109	-0.076	29.478	0.012	0.012	0.000	0.000	0.000	0.000
236	A	264	LEU	0	-0.046	-0.019	29.759	0.007	0.007	0.000	0.000	0.000	0.000
237	A	265	ILE	0	-0.036	0.003	33.413	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)