FMO DATABASE

FMODB ID: KGJJ3

Calculation Name: 1HXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HXH

Chain ID: A

ChEMBL ID:

UniProt ID: P19871

Base Structure: X-ray

Registration Date: 2023-09-23

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3043446.38609
FMO2-HF: Nuclear repulsion	2947787.485091
FMO2-HF: Total energy	-95658.900999
FMO2-MP2: Total energy	-95932.338629

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:1:THR)

Summations of interaction energy for fragment #1(A:1: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.
-16.3	-13.78	8.769	-5.674	-5.614	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.016

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	3	ARG	1	0.814	0.897	2.640	0.967	4.157	0.098	-1.627	-1.661	0.004
4	A	4	LEU	0	-0.009	-0.010	4.503	0.514	0.635	-0.001	-0.013	-0.106	0.000
5	A	5	GLN	0	0.023	0.022	6.645	0.238	0.238	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.037	-0.017	8.380	0.205	0.205	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.817	0.896	10.278	0.911	0.911	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.011	-0.002	12.235	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.008	0.002	14.063	0.062	0.062	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.004	0.012	16.057	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.024	-0.011	15.966	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.056	0.034	19.252	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.028	0.012	22.402	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.007	-0.013	19.725	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.005	0.004	19.121	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.055	-0.026	21.550	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.036	0.014	21.289	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.022	-0.003	18.398	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.059	0.031	17.544	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.001	0.016	16.887	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.837	-0.918	14.582	-0.514	-0.514	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.019	-0.010	12.943	-0.140	-0.140	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.004	0.001	12.429	-0.188	-0.188	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.852	0.912	11.205	0.301	0.301	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.026	-0.012	8.583	-0.245	-0.245	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.018	-0.010	7.465	-0.579	-0.579	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	-0.013	7.828	-0.502	-0.502	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.009	0.004	5.587	-0.479	-0.479	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.794	-0.890	1.884	-18.286	-19.157	8.673	-4.028	-3.774	-0.052
30	A	30	GLY	0	0.019	0.009	4.069	0.379	0.459	-0.001	-0.006	-0.073	0.000
31	A	31	ALA	0	0.000	0.016	5.949	1.079	1.079	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.847	0.932	9.589	0.588	0.588	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.013	-0.015	11.681	0.030	0.030	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.034	0.019	14.534	0.065	0.065	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.035	-0.025	17.199	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.028	0.013	20.002	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.818	-0.924	23.348	-0.288	-0.288	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.056	0.026	25.602	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.036	-0.012	26.491	0.023	0.023	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.760	-0.860	26.341	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.024	0.004	26.346	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.019	0.006	24.083	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.044	0.001	22.132	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.026	-0.021	21.384	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.047	-0.017	20.953	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.009	-0.004	17.895	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.018	-0.013	17.316	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.038	-0.003	17.489	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.932	-0.960	16.509	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.043	-0.023	12.517	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.031	0.037	12.558	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.906	-0.968	13.531	-0.278	-0.278	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.801	0.906	8.521	1.390	1.390	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.001	0.007	12.669	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.028	-0.011	15.132	0.077	0.077	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.028	0.036	18.957	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.048	-0.025	21.850	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.852	0.881	25.109	0.145	0.145	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.021	0.002	26.310	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.791	-0.853	29.223	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.017	-0.022	27.249	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.055	-0.039	29.960	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.004	-0.015	32.977	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.763	-0.889	32.969	-0.176	-0.176	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.015	0.025	33.601	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.825	-0.886	31.186	-0.170	-0.170	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.001	-0.006	24.920	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.007	0.001	28.878	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.036	-0.017	30.150	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.003	0.004	24.778	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.012	-0.008	24.282	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.017	0.009	25.718	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.019	-0.019	25.994	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.015	-0.013	20.036	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.039	0.016	21.151	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.915	0.970	22.430	0.165	0.165	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.850	0.928	16.771	0.383	0.383	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.015	-0.012	15.804	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.009	17.560	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.019	-0.005	20.164	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.010	-0.006	18.754	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.002	-0.002	14.916	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.006	0.000	13.272	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.027	-0.003	16.739	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.012	-0.002	16.400	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.005	0.003	19.706	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.031	-0.058	20.986	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.029	0.007	22.978	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.023	0.001	25.944	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.061	-0.029	29.208	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.017	0.014	31.633	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.039	-0.024	33.317	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.005	-0.010	37.104	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.007	-0.021	39.710	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.790	-0.860	42.135	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.042	-0.047	44.439	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.983	-0.967	46.713	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.085	-0.067	47.617	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.007	0.009	45.068	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.786	0.855	43.852	0.093	0.093	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.071	0.029	44.333	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.828	-0.877	44.582	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.756	-0.881	40.625	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.003	0.007	39.290	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.003	-0.017	40.043	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.890	0.948	36.870	0.120	0.120	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.020	-0.011	35.044	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.002	0.009	35.269	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.879	0.942	35.661	0.135	0.135	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.014	-0.015	31.744	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.030	0.007	30.932	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.009	-0.023	30.965	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.891	-0.955	32.753	-0.144	-0.144	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.025	-0.031	29.665	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.001	0.005	27.282	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.003	0.011	28.934	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.019	0.010	30.665	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.037	0.023	26.931	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.084	-0.057	26.357	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.066	-0.023	27.557	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.033	-0.049	28.232	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.034	0.017	24.402	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.023	-0.026	24.573	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.060	-0.029	26.647	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.019	0.004	23.953	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.005	0.006	19.706	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.834	0.923	23.275	0.164	0.164	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.968	-0.969	25.473	-0.156	-0.156	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.024	-0.022	20.191	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.017	0.003	20.595	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.008	-0.016	17.823	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.105	-0.060	16.599	0.050	0.050	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.017	0.008	18.580	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.015	-0.009	16.675	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.017	-0.012	20.556	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.008	0.014	21.363	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.046	0.009	24.224	0.025	0.025	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.033	-0.015	27.003	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.031	0.014	28.456	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.015	0.004	30.243	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.013	0.006	31.168	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.043	-0.026	29.845	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.005	0.014	33.897	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.002	0.000	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.012	-0.021	34.233	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.902	-0.942	38.585	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.060	0.025	37.863	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.018	-0.023	35.785	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.064	0.048	37.803	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.055	0.025	39.377	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.018	-0.013	29.136	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.013	0.003	34.591	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.015	0.010	35.241	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.046	-0.024	34.203	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.878	0.944	27.789	0.228	0.228	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.025	0.009	31.432	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.006	-0.001	33.656	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.017	0.019	27.794	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.001	-0.010	29.346	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.048	-0.024	30.406	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.003	0.000	30.749	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.007	0.006	25.660	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.884	0.940	28.208	0.175	0.175	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.002	0.011	30.390	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.030	0.025	27.991	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.043	0.034	26.684	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.038	-0.020	27.857	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.026	-0.028	31.112	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.043	-0.019	26.501	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.973	0.983	28.569	0.150	0.150	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.908	0.951	29.460	0.126	0.126	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.048	-0.021	31.619	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.016	0.022	29.633	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.026	0.018	26.385	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.042	0.028	22.075	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.035	-0.020	21.388	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.802	0.912	14.675	0.517	0.517	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.015	0.002	21.612	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.013	-0.013	20.479	0.054	0.054	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.025	0.003	22.965	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.004	0.004	18.392	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.005	0.009	22.898	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.011	0.015	23.484	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.738	-0.838	25.340	-0.148	-0.148	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.039	0.029	27.713	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.005	-0.016	22.894	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.021	-0.040	24.157	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.020	-0.001	23.917	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.040	0.009	24.607	0.014	0.014	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.013	0.010	27.809	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.028	0.034	28.970	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.005	29.435	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	-0.006	31.311	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.070	-0.034	33.659	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.024	0.001	32.156	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.020	0.004	36.034	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.982	0.976	37.904	0.055	0.055	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.019	0.016	37.904	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.014	0.002	34.941	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.011	-0.012	31.684	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.956	0.962	24.273	0.121	0.121	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.835	-0.896	28.220	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.004	0.015	30.485	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	-0.001	29.726	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.028	-0.022	24.754	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.022	0.010	27.006	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.823	-0.900	26.651	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.036	0.013	25.525	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.844	0.912	28.275	0.085	0.085	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.004	-0.012	29.886	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.010	-0.008	31.050	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.892	0.947	31.482	0.068	0.068	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.014	0.014	32.672	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.002	0.018	31.135	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.824	0.858	30.709	0.133	0.133	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.028	0.003	27.573	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.022	0.008	22.975	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	MET	0	0.026	0.009	19.741	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.040	0.021	19.257	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.734	-0.831	13.143	-0.643	-0.643	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.845	0.883	13.867	0.419	0.419	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.004	0.000	17.324	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.029	0.011	14.445	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.008	-0.014	10.230	-0.189	-0.189	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.017	0.002	13.141	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.001	0.002	14.795	0.020	0.020	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.009	0.005	7.347	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.005	-0.002	10.897	-0.054	-0.054	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.029	0.013	12.558	0.033	0.033	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.010	0.019	11.780	0.071	0.071	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.043	-0.024	9.357	0.015	0.015	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.778	-0.865	10.968	-0.471	-0.471	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.787	-0.885	9.347	-0.759	-0.759	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.048	-0.015	13.701	0.078	0.078	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.036	-0.039	16.040	0.052	0.052	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.018	0.000	18.222	0.023	0.023	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.040	-0.006	20.053	0.013	0.013	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.063	0.020	21.363	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.010	-0.002	24.086	0.021	0.021	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.069	-0.053	23.426	0.013	0.013	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.757	-0.835	24.739	-0.209	-0.209	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.015	-0.004	18.697	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.784	0.872	22.892	0.189	0.189	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.012	0.005	22.055	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.833	-0.924	23.811	-0.187	-0.187	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.053	-0.038	25.548	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.022	0.015	26.831	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.006	0.003	30.084	0.012	0.012	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.021	-0.013	32.459	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.051	0.023	34.661	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.053	-0.022	33.933	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.009	-0.003	37.203	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.040	0.000	40.534	0.006	0.006	0.000	0.000	0.000	0.000

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