FMO DATABASE

FMODB ID: X1J8Z

Calculation Name: 1HXH-A-Xray13

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: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3036167.275019
FMO2-HF: Nuclear repulsion	2940509.843147
FMO2-HF: Total energy	-95657.431872
FMO2-MP2: Total energy	-95930.950864

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.
-42.182	-37.841	0.064	-1.94	-2.464	-0.007

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 : 1 / q_Mulliken : 0.857 / q_NPA : 0.919

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	0.966	0.990	2.799	46.579	49.508	0.053	-1.361	-1.621	-0.004
4	A	4	LEU	0	-0.008	-0.009	4.124	8.523	8.786	0.000	-0.066	-0.197	0.000
5	A	5	GLN	0	0.028	0.024	6.758	1.672	1.672	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.059	-0.031	8.516	2.911	2.911	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.798	0.886	10.461	25.244	25.244	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.011	0.015	12.694	-0.849	-0.849	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.026	0.006	14.762	0.844	0.844	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.012	0.007	16.629	0.330	0.330	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.012	-0.009	16.632	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.045	0.026	19.873	0.284	0.284	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.037	0.010	22.752	-0.208	-0.208	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.005	-0.010	20.530	-0.292	-0.292	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.007	0.005	20.066	-0.636	-0.636	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.040	-0.018	22.485	0.226	0.226	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.041	0.016	22.205	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.052	0.011	19.259	-0.644	-0.644	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.043	0.030	18.377	-0.883	-0.883	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.017	0.020	17.373	-0.869	-0.869	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.870	-0.955	15.543	-18.960	-18.960	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.010	-0.005	13.836	-1.580	-1.580	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.011	0.001	13.116	-1.746	-1.746	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.903	0.946	12.182	16.807	16.807	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.017	-0.007	9.356	-2.441	-2.441	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.018	8.119	-3.626	-3.626	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.015	-0.006	8.427	-2.892	-2.892	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.014	0.004	6.505	-2.068	-2.068	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.887	-0.952	3.715	-76.281	-75.157	0.012	-0.499	-0.637	-0.003
30	A	30	GLY	0	-0.020	-0.010	4.810	-3.842	-3.817	-0.001	-0.014	-0.009	0.000
31	A	31	ALA	0	-0.005	0.016	6.699	3.425	3.425	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.904	0.951	10.053	20.341	20.341	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.012	-0.011	12.490	0.326	0.326	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.037	0.030	15.310	0.534	0.534	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.032	-0.022	18.395	-0.249	-0.249	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.024	0.023	20.684	0.320	0.320	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.831	-0.931	24.016	-12.183	-12.183	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.054	0.030	26.346	0.232	0.232	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.042	-0.018	27.673	0.421	0.421	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.743	-0.854	27.332	-10.366	-10.366	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.019	0.014	27.683	-0.211	-0.211	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.004	-0.011	25.399	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.033	-0.003	23.431	-0.509	-0.509	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.017	-0.007	22.704	-0.974	-0.974	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.031	0.020	22.977	0.080	0.080	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.003	-0.012	18.984	-0.465	-0.465	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.006	-0.001	18.588	-0.791	-0.791	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.060	-0.021	18.476	-0.495	-0.495	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.982	-0.999	16.875	-16.525	-16.525	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.041	0.004	13.709	-1.025	-1.025	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.005	0.014	13.453	-1.530	-1.530	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.915	-0.972	14.799	-17.916	-17.916	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.828	0.920	9.925	27.649	27.649	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.001	0.011	13.947	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.041	-0.022	16.213	0.678	0.678	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.041	0.033	19.982	-0.192	-0.192	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.057	-0.027	22.812	0.352	0.352	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.854	0.878	25.816	9.326	9.326	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.010	-0.027	26.892	-0.340	-0.340	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.838	-0.878	29.702	-9.079	-9.079	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.020	-0.032	27.990	0.037	0.037	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.064	-0.043	30.956	0.073	0.073	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.022	0.026	33.901	0.278	0.278	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.869	-0.954	33.659	-8.892	-8.892	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.021	0.012	34.352	-0.172	-0.172	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.816	-0.914	31.803	-9.550	-9.550	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.032	-0.023	25.748	-0.576	-0.576	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.006	0.004	29.470	-0.371	-0.371	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.040	-0.014	30.627	-0.220	-0.220	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.003	-0.002	25.396	-0.332	-0.332	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.005	0.000	24.841	-0.703	-0.703	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.009	0.015	25.800	-0.424	-0.424	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.026	-0.019	26.878	-0.260	-0.260	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.005	-0.017	20.704	-0.419	-0.419	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.047	0.025	21.939	-0.916	-0.916	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.974	23.026	10.760	10.760	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.865	0.941	18.533	14.916	14.916	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.025	-0.026	16.868	-0.558	-0.558	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	0.004	17.912	-1.058	-1.058	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.012	-0.019	20.168	0.165	0.165	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.017	-0.013	18.923	-0.885	-0.885	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.060	0.028	15.377	-0.371	-0.371	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.007	-0.008	14.079	-0.399	-0.399	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.006	0.011	17.484	0.226	0.226	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.002	-0.004	17.273	0.041	0.041	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.000	-0.007	20.537	0.334	0.334	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.020	-0.035	21.899	0.143	0.143	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.043	-0.006	23.927	0.273	0.273	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.006	-0.007	26.804	0.133	0.133	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.082	-0.036	29.797	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.040	0.017	32.378	0.047	0.047	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.029	-0.019	34.105	0.055	0.055	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.012	-0.013	37.875	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.011	-0.009	40.075	0.113	0.113	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.818	-0.898	42.853	-6.876	-6.876	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.044	-0.039	45.089	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.984	-0.970	47.213	-5.928	-5.928	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.045	-0.029	48.865	0.102	0.102	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.019	0.000	45.726	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.836	0.916	44.786	7.018	7.018	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.075	0.035	45.269	-0.173	-0.173	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.879	-0.951	45.247	-6.802	-6.802	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.829	-0.920	41.544	-7.517	-7.517	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.011	0.001	40.069	-0.251	-0.251	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.001	-0.011	40.773	-0.147	-0.147	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.958	0.989	36.624	8.098	8.098	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.024	-0.020	35.805	-0.269	-0.269	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.004	0.013	35.977	-0.310	-0.310	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.991	1.011	36.619	8.088	8.088	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.045	-0.034	32.444	-0.192	-0.192	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.013	0.031	31.680	-0.526	-0.526	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.035	-0.017	31.643	-0.232	-0.232	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.916	-0.959	33.529	-8.352	-8.352	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.033	-0.043	29.962	-0.204	-0.204	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.000	0.005	28.097	-0.339	-0.339	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.002	0.008	30.013	-0.219	-0.219	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.020	0.011	31.326	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.049	0.027	27.829	-0.158	-0.158	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.073	-0.044	27.185	-0.494	-0.494	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.027	0.003	28.250	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.019	-0.018	29.128	-0.287	-0.287	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.015	0.010	25.313	-0.259	-0.259	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.015	-0.018	25.287	-0.308	-0.308	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.048	-0.015	27.405	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.041	-0.023	24.181	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.002	0.019	20.637	-0.412	-0.412	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.866	0.947	23.713	9.901	9.901	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.973	-0.974	25.404	-11.680	-11.680	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.036	-0.026	19.670	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.010	0.005	20.618	-0.603	-0.603	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.004	-0.030	18.126	-0.520	-0.520	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.124	-0.064	17.078	0.873	0.873	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.050	0.022	19.119	-0.287	-0.287	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.027	-0.018	17.344	0.202	0.202	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.015	-0.011	21.497	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.000	0.006	21.991	-0.207	-0.207	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.034	0.012	24.969	0.573	0.573	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.015	-0.009	27.773	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.019	0.015	29.458	0.116	0.116	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.011	-0.006	31.069	0.293	0.293	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.027	-0.012	32.363	0.124	0.124	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.067	-0.038	30.846	0.296	0.296	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.010	0.016	34.836	0.230	0.230	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.004	-0.001	36.706	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.014	-0.013	34.987	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.916	-0.947	39.429	-6.942	-6.942	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.079	0.034	38.792	0.150	0.150	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.026	-0.016	36.896	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.078	0.055	38.489	-0.196	-0.196	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.056	0.015	40.050	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.020	-0.016	30.040	-0.241	-0.241	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.074	0.041	35.286	-0.289	-0.289	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.005	0.003	36.074	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.036	-0.018	34.819	-0.179	-0.179	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.912	0.940	28.438	10.545	10.545	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.015	0.004	32.492	-0.267	-0.267	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.041	-0.011	34.715	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.022	0.021	28.945	-0.091	-0.091	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.026	-0.036	30.169	-0.292	-0.292	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.033	-0.028	31.243	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.006	0.005	31.692	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.018	0.019	26.540	-0.322	-0.322	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.909	0.966	29.019	9.386	9.386	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.015	0.001	31.071	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.029	0.015	28.668	0.046	0.046	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.040	0.023	27.255	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.009	28.374	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.016	-0.018	31.642	0.213	0.213	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.019	0.003	26.915	0.044	0.044	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.990	1.003	28.867	10.345	10.345	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.884	0.929	29.672	8.623	8.623	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.029	-0.004	31.514	0.333	0.333	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.013	0.007	29.482	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.007	-0.009	26.429	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.024	0.021	21.910	0.024	0.024	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.008	-0.013	21.542	-0.723	-0.723	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.846	0.954	15.526	18.255	18.255	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.016	0.002	22.186	-0.272	-0.272	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.002	-0.004	21.257	0.874	0.874	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.001	-0.012	23.745	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.035	0.021	19.447	-0.121	-0.121	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.013	0.010	24.071	0.080	0.080	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.016	0.011	24.099	0.053	0.053	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.755	-0.844	26.092	-9.598	-9.598	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.024	0.022	28.095	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.009	-0.022	23.401	-0.432	-0.432	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.047	-0.072	25.150	0.116	0.116	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.018	-0.009	24.576	-0.439	-0.439	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.069	0.024	25.499	0.357	0.357	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.033	0.027	28.707	0.303	0.303	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.047	0.036	29.901	0.276	0.276	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.021	30.143	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.038	-0.024	31.974	0.242	0.242	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.097	-0.052	34.035	0.305	0.305	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.040	-0.001	32.617	0.207	0.207	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.046	0.016	36.646	0.076	0.076	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.987	0.986	38.595	7.172	7.172	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.013	-0.002	38.686	0.091	0.091	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.007	0.015	35.183	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.039	0.034	32.684	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	201	LYS	1	1.015	0.979	23.054	12.658	12.658	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.908	-0.966	29.255	-10.520	-10.520	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.017	0.013	30.950	0.066	0.066	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.020	-0.013	30.089	0.112	0.112	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.058	-0.035	25.378	-0.233	-0.233	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.035	-0.004	26.807	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.812	-0.912	27.320	-11.666	-11.666	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.026	0.019	25.971	0.429	0.429	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.810	0.909	28.931	10.484	10.484	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.009	-0.017	30.445	0.391	0.391	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.023	-0.011	31.627	0.554	0.554	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.963	0.981	32.046	8.758	8.758	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.034	0.027	33.084	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.000	0.020	31.796	0.088	0.088	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.880	0.901	31.096	9.121	9.121	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.023	0.005	28.499	-0.201	-0.201	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.040	0.028	23.414	-0.286	-0.286	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.001	-0.005	20.595	0.326	0.326	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.076	0.040	19.723	-0.380	-0.380	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.752	-0.819	14.049	-20.216	-20.216	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.827	0.866	14.655	17.649	17.649	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.008	0.003	18.194	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.025	0.011	15.039	-0.250	-0.250	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.003	-0.025	11.160	-2.023	-2.023	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.030	-0.006	14.345	-0.662	-0.662	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.003	-0.002	15.689	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.011	0.016	8.431	-0.415	-0.415	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.017	-0.010	12.148	-0.884	-0.884	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.030	0.003	13.537	0.038	0.038	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.027	0.008	12.818	0.574	0.574	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.081	-0.028	10.095	-0.730	-0.730	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.772	-0.889	11.445	-21.149	-21.149	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.915	-0.974	10.194	-27.211	-27.211	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.047	-0.001	13.588	1.705	1.705	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.022	-0.019	16.407	1.554	1.554	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.001	0.004	18.443	0.752	0.752	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.050	-0.015	20.275	0.547	0.547	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.029	-0.003	21.804	-0.424	-0.424	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.011	-0.006	24.522	0.416	0.416	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.072	-0.036	24.247	0.363	0.363	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.764	-0.840	25.840	-10.448	-10.448	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.010	19.810	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.822	0.888	24.163	10.725	10.725	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.014	0.000	23.038	-0.331	-0.331	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.835	-0.941	24.743	-10.828	-10.828	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.067	-0.044	26.220	0.086	0.086	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.023	0.011	27.682	0.263	0.263	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.012	0.023	31.065	0.308	0.308	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.017	-0.016	33.186	0.313	0.313	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.011	0.007	35.629	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.058	-0.031	34.756	0.172	0.172	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.061	-0.034	38.000	0.046	0.046	0.000	0.000	0.000	0.000
253	A	253	LEU	-1	-0.946	-0.946	41.005	-7.146	-7.146	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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