FMO DATABASE

FMODB ID: JQ2L9

Calculation Name: 1C4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q75WN8

Base Structure: X-ray

Registration Date: 2023-09-22

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4060190.60214
FMO2-HF: Nuclear repulsion	3949717.117937
FMO2-HF: Total energy	-110473.484203
FMO2-MP2: Total energy	-110792.719277

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
-0.488	2.061	0.058	-1.179	-1.428	-0.002

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.031

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	5	GLU	-1	-0.955	-0.973	3.203	-3.114	-0.685	0.061	-1.175	-1.316	-0.002
4	A	6	ILE	0	-0.030	-0.025	5.347	0.337	0.345	-0.001	0.000	-0.006	0.000
5	A	7	ILE	0	-0.024	-0.001	8.699	0.145	0.145	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.754	-0.846	11.696	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.912	0.966	14.572	0.358	0.358	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.847	0.911	17.958	0.088	0.088	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.013	-0.007	16.392	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.011	0.003	22.566	0.020	0.020	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.001	0.010	25.224	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.017	0.005	27.057	0.011	0.011	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.032	-0.024	30.777	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.014	0.019	30.034	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.009	0.016	26.043	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.025	-0.024	23.623	0.010	0.010	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.066	-0.039	17.866	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.017	-0.017	18.458	0.020	0.020	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.010	0.002	13.256	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.026	-0.018	13.331	0.033	0.033	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.009	0.000	8.950	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.089	0.054	9.456	0.183	0.183	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.827	-0.907	10.363	-0.781	-0.781	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.036	-0.022	12.180	0.118	0.118	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.066	-0.029	15.170	0.121	0.121	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.082	-0.034	13.282	0.040	0.040	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.004	-0.003	15.760	0.009	0.009	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.047	0.037	16.771	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.006	-0.001	16.556	0.040	0.040	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.010	0.004	17.707	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.005	-0.009	15.470	0.026	0.026	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.010	-0.013	19.664	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.015	0.001	21.358	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.062	0.039	22.912	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.028	-0.011	26.154	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.037	0.016	28.048	0.009	0.009	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.004	0.000	29.050	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.056	0.045	26.797	0.010	0.010	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.038	0.010	24.669	0.007	0.007	0.000	0.000	0.000	0.000
40	A	42	HIS	0	0.013	-0.022	19.130	0.008	0.008	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.065	0.046	18.690	0.024	0.024	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.026	-0.018	15.854	0.025	0.025	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.027	-0.021	16.307	0.039	0.039	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.028	-0.017	18.636	0.019	0.019	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.063	0.000	15.288	0.026	0.026	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.862	0.923	10.866	0.036	0.036	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.013	-0.025	10.772	0.026	0.026	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.037	0.034	10.368	0.116	0.116	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.022	-0.003	9.166	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.016	-0.007	4.721	-0.204	-0.168	-0.001	-0.003	-0.032	0.000
51	A	53	ASP	-1	-0.786	-0.887	6.705	1.088	1.088	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.045	-0.018	8.817	-0.125	-0.125	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.009	-0.026	7.673	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.995	-0.978	5.705	1.625	1.701	-0.001	-0.001	-0.074	0.000
55	A	57	ASN	0	-0.049	-0.022	8.196	-0.245	-0.245	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.020	-0.027	11.752	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.011	0.030	12.399	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.010	-0.014	11.903	0.087	0.087	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.018	-0.005	14.453	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.011	0.004	16.177	0.045	0.045	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.009	0.005	17.868	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.784	-0.889	20.693	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.034	-0.004	22.733	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.060	0.019	26.072	0.008	0.008	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.007	0.005	29.027	0.007	0.007	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.073	-0.044	25.960	0.009	0.009	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.041	0.016	23.680	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.027	-0.001	19.851	0.017	0.017	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.001	-0.031	24.246	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.895	-0.925	25.513	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.024	-0.013	27.948	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.035	-0.009	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.903	-0.956	35.240	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.022	-0.004	38.336	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.010	-0.021	35.307	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.007	0.002	37.627	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.039	0.028	40.300	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	HIS	0	0.015	0.017	41.904	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.073	0.046	34.891	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.023	-0.006	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.031	-0.033	37.928	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	TRP	0	0.031	-0.002	33.658	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.044	-0.022	33.237	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.064	0.039	33.386	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.026	-0.007	33.039	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.883	0.941	29.177	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.008	0.005	29.266	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.886	-0.954	30.768	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.021	0.000	24.738	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.005	-0.010	24.054	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.054	0.027	26.282	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.015	0.006	28.338	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.025	-0.033	21.187	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.078	-0.020	23.712	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.013	0.006	24.914	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.042	0.002	20.797	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.031	-0.034	18.079	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.012	0.019	22.510	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.019	0.001	20.210	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.928	-0.957	24.068	-0.126	-0.126	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.883	0.938	25.493	0.092	0.092	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.012	-0.015	21.662	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.028	0.028	19.562	0.015	0.015	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.021	-0.008	21.597	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.030	0.013	19.407	0.016	0.016	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.011	0.021	22.176	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.033	-0.031	22.858	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.016	0.005	24.863	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	111	MET	0	0.000	-0.022	28.362	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.068	0.047	25.844	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.012	-0.007	26.914	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.008	-0.005	28.459	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.001	-0.008	28.509	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.016	-0.008	26.414	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.054	-0.033	28.628	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.046	-0.038	32.040	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.027	0.031	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.031	-0.005	29.232	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.057	-0.036	31.766	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.912	-0.950	34.625	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.004	0.005	31.907	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.023	-0.003	31.820	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.877	-0.961	31.614	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.800	0.890	27.554	0.100	0.100	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.001	-0.006	25.312	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.897	-0.943	24.878	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.854	0.944	23.550	0.031	0.031	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.002	-0.005	24.395	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.024	0.016	22.566	0.009	0.009	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.037	-0.004	24.518	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	MET	0	0.000	0.019	20.453	0.013	0.013	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.034	0.013	25.986	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.016	0.002	28.892	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.050	0.016	30.070	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.018	0.037	33.020	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.065	-0.036	34.917	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.006	0.004	37.548	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.027	-0.006	36.225	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.055	-0.011	40.378	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.042	0.006	41.974	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.933	0.966	39.446	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.055	0.047	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.021	-0.004	39.508	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.777	-0.879	34.877	0.075	0.075	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.010	0.014	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.056	-0.034	36.550	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.938	0.953	38.179	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.011	0.026	32.031	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.041	-0.025	35.712	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.015	-0.002	37.617	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.048	0.031	33.741	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.050	-0.057	33.004	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.028	0.000	38.872	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.820	-0.883	40.341	0.052	0.052	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.006	0.026	36.558	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.799	0.848	36.559	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.051	0.019	30.478	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.004	-0.013	33.306	0.004	0.004	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.005	0.000	34.730	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	TYR	0	0.013	0.000	27.716	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.850	0.894	29.799	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.954	-0.968	30.829	0.108	0.108	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.047	-0.015	31.438	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	ILE	0	0.012	0.014	25.756	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	HIS	0	0.039	-0.004	27.914	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.091	-0.052	29.481	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.008	-0.014	26.326	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.045	-0.008	23.647	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.057	-0.038	26.322	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.878	-0.931	26.431	0.189	0.189	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.012	-0.015	25.938	0.017	0.017	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.910	-0.950	25.954	0.166	0.166	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.089	-0.058	24.225	0.019	0.019	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.006	0.002	19.803	0.032	0.032	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.004	0.001	17.274	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.035	0.005	18.611	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.003	0.024	19.608	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.724	-0.831	23.217	0.125	0.125	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.844	-0.915	20.361	0.174	0.174	0.000	0.000	0.000	0.000
180	A	182	ILE	0	0.007	0.024	18.858	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.037	-0.026	22.327	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.805	0.886	25.060	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.016	-0.020	22.294	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.867	0.922	21.714	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	187	PHE	0	0.008	0.005	25.471	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.925	-0.963	27.448	0.067	0.067	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.021	-0.009	24.658	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.026	-0.002	28.053	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.012	-0.015	30.400	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.857	-0.900	30.579	0.012	0.012	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.022	-0.024	32.655	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.930	-0.964	32.876	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.011	0.008	29.186	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.837	0.912	32.333	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.849	0.913	35.189	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.002	-0.002	32.199	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.001	-0.014	30.149	0.007	0.007	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.771	-0.841	34.542	0.024	0.024	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.003	0.007	38.176	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.004	0.024	31.084	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.028	0.004	32.319	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.822	-0.890	37.401	0.021	0.021	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.065	-0.036	38.259	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.056	-0.027	32.758	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.743	0.861	38.413	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.085	-0.051	41.059	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.121	0.056	42.510	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	MET	0	0.010	-0.007	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.917	-0.936	39.872	0.012	0.012	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.011	-0.020	41.532	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.040	-0.029	35.062	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.070	-0.013	37.403	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.038	0.031	35.690	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.038	0.015	39.060	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.049	0.019	41.135	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.024	-0.014	41.937	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.066	0.025	38.695	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.059	0.040	35.736	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.038	0.025	37.845	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.807	0.872	39.871	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.015	0.027	33.668	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.048	-0.026	33.959	0.004	0.004	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.012	0.001	29.774	0.007	0.007	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.862	-0.928	28.416	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.041	-0.028	28.127	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.052	0.039	23.948	0.004	0.004	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.065	-0.037	26.608	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.080	0.026	22.677	0.008	0.008	0.000	0.000	0.000	0.000
229	A	231	HIS	1	0.817	0.873	26.957	-0.086	-0.086	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.029	0.036	27.851	0.004	0.004	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.843	0.886	28.390	-0.121	-0.121	0.000	0.000	0.000	0.000
232	A	234	GLN	0	-0.046	-0.028	30.165	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.796	-0.878	29.540	0.094	0.094	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.868	0.916	30.879	-0.106	-0.106	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.037	0.001	30.316	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.016	-0.017	31.499	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.030	0.024	33.135	0.006	0.006	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.018	-0.003	33.117	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.810	-0.937	35.240	0.047	0.047	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.021	-0.008	33.239	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.070	0.032	31.097	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.001	0.030	33.779	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.001	-0.010	36.941	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.007	-0.011	32.289	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.012	-0.036	34.006	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.846	0.940	35.615	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	249	HIS	0	-0.040	-0.029	38.894	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.002	0.018	32.824	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.838	0.946	36.928	0.009	0.009	0.000	0.000	0.000	0.000
250	A	252	HIS	1	0.863	0.925	33.327	0.002	0.002	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.023	0.019	31.998	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.898	-0.929	30.074	0.047	0.047	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.062	-0.027	30.204	0.003	0.003	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.021	0.017	26.150	0.002	0.002	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.041	-0.035	28.532	0.002	0.002	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.013	0.019	23.204	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.745	-0.879	27.461	0.134	0.134	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.886	0.953	24.782	-0.179	-0.179	0.000	0.000	0.000	0.000
259	A	261	CYS	0	-0.019	0.007	25.086	0.020	0.020	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.012	0.014	26.060	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	263	HIS	0	-0.053	-0.057	26.975	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	264	TRP	0	0.001	0.010	21.639	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.039	0.005	21.670	0.025	0.025	0.000	0.000	0.000	0.000
264	A	266	GLN	0	0.035	-0.014	17.823	0.016	0.016	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.051	-0.019	16.315	0.041	0.041	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.754	-0.876	18.278	0.209	0.209	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.745	0.858	20.492	-0.222	-0.222	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.026	0.020	12.004	-0.108	-0.108	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.820	-0.905	16.805	0.305	0.305	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.028	-0.006	17.778	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	273	MET	0	-0.033	-0.022	19.061	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.056	0.026	15.589	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	275	PRO	0	-0.017	-0.022	16.411	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.034	-0.010	17.801	-0.040	-0.040	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.018	0.001	17.086	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	278	MET	0	0.025	0.006	12.829	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.936	-0.961	17.450	0.024	0.024	0.000	0.000	0.000	0.000
278	A	280	HIS	0	-0.057	-0.023	20.639	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	281	PHE	0	-0.063	-0.052	17.893	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.857	0.931	14.105	0.015	0.015	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.003	0.011	19.855	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)