FMO DATABASE

FMODB ID: P59VZ

Calculation Name: 4HI7-A-Xray13

Preferred Name:

Target Type:

Ligand Name: glutathione

ligand 3-letter code: GSH

PDB ID: 4HI7

Chain ID: A

ChEMBL ID:

UniProt ID: B4KM86

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	223
LigandCharge	GTT=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2736051.282505
FMO2-HF: Nuclear repulsion	2649800.013207
FMO2-HF: Total energy	-86251.269298
FMO2-MP2: Total energy	-86506.241131

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:ACE)

Summations of interaction energy for fragment #1(A:2:ACE)

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.
-0.815	0.15	-0.014	-0.418	-0.533	-0.001

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

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 : -0.010

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	PRO	0	0.051	0.051	3.834	0.592	1.557	-0.014	-0.418	-0.533	-0.001
4	A	5	ILE	0	-0.007	0.003	7.017	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.019	-0.002	9.449	0.108	0.108	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.045	-0.040	12.292	0.025	0.025	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.026	-0.029	15.930	0.010	0.010	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.017	0.024	19.097	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.723	-0.838	20.580	-0.214	-0.214	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.035	0.015	22.847	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.024	-0.005	23.535	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.046	0.010	24.383	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.042	0.021	23.322	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.019	-0.009	18.951	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.823	0.920	19.892	0.109	0.109	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.021	0.006	21.468	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.016	0.000	16.029	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.831	0.911	16.891	0.240	0.240	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.016	0.000	17.781	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.013	-0.016	16.882	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.004	0.000	11.726	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.015	-0.005	14.697	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.050	-0.020	16.989	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.042	-0.020	14.429	0.020	0.020	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.057	-0.014	14.411	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.006	0.019	8.211	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.040	-0.034	7.542	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.018	-0.020	7.618	-0.358	-0.358	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.892	-0.936	6.494	-0.884	-0.884	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.058	-0.059	9.316	0.069	0.069	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.930	0.969	10.065	0.296	0.296	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.025	-0.005	14.799	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.016	0.019	18.303	0.018	0.018	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.003	-0.016	20.772	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.012	-0.009	24.058	0.010	0.010	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.043	-0.010	26.728	0.009	0.009	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.018	-0.002	26.975	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.910	0.953	28.306	0.043	0.043	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.802	-0.897	22.743	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.027	-0.013	23.078	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.051	-0.050	24.155	0.005	0.005	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.002	0.029	22.543	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.859	-0.949	24.171	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.973	-0.984	17.845	0.016	0.016	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.049	-0.044	17.735	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.009	-0.002	20.695	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.946	0.971	20.134	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.831	0.931	13.824	0.039	0.039	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.001	-0.003	18.791	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.071	0.040	21.291	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.060	-0.025	24.387	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	HIS	1	0.851	0.933	24.072	0.052	0.052	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.010	-0.002	23.588	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.000	0.036	19.884	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.011	-0.028	18.011	0.013	0.013	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.012	-0.001	15.401	0.021	0.021	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.020	-0.012	10.981	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.779	-0.867	10.271	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.803	-0.884	6.911	-0.872	-0.872	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.019	0.023	6.332	0.118	0.118	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.918	-0.962	7.076	0.332	0.332	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.076	-0.025	10.297	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.016	-0.015	11.789	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.007	0.008	13.379	0.013	0.013	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.053	0.020	16.402	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.776	-0.867	19.203	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.007	-0.022	20.159	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	69	HIS	1	0.836	0.884	20.522	0.102	0.102	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.001	0.016	20.369	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.017	-0.018	15.179	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.043	-0.017	16.557	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.046	0.029	18.337	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.077	-0.052	10.432	0.046	0.046	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.013	-0.007	12.071	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.032	0.017	14.673	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.076	-0.043	17.200	0.015	0.015	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.877	0.961	10.847	0.169	0.169	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.073	-0.081	7.862	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.000	0.022	13.254	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.914	0.945	14.376	0.226	0.226	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.882	-0.931	18.186	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.884	-0.954	20.550	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.005	0.021	22.712	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.020	-0.001	19.877	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.087	-0.090	21.519	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.062	0.044	23.566	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.948	0.959	22.246	0.094	0.094	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.898	-0.936	26.199	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.066	0.023	29.089	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.008	0.018	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.942	0.952	30.465	0.068	0.068	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.878	0.948	22.586	0.097	0.097	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.047	0.028	28.937	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.044	-0.009	31.640	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.045	0.005	26.073	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.820	-0.894	26.872	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.041	-0.008	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.875	0.927	30.720	0.069	0.069	0.000	0.000	0.000	0.000
99	A	100	MET	0	0.018	0.019	23.902	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.011	-0.003	27.759	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.006	0.026	30.854	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.807	-0.881	28.540	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.041	-0.025	28.732	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.009	0.001	30.296	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.009	0.005	33.887	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.013	0.016	32.891	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.008	-0.011	28.714	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.037	-0.015	32.225	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.011	-0.010	33.833	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.030	0.038	36.426	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.023	0.012	30.980	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.811	0.887	29.106	0.072	0.072	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.035	-0.032	33.651	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.068	0.037	37.211	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.043	0.010	33.626	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.944	0.975	34.156	0.049	0.049	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.040	-0.023	35.497	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.028	0.026	38.025	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.042	-0.025	32.879	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.057	-0.030	29.848	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.085	-0.045	35.692	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.005	0.012	39.129	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.919	0.969	41.451	0.036	0.036	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.046	0.013	42.949	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.930	-0.949	45.588	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.036	-0.025	43.247	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.015	0.005	45.323	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.039	0.009	46.497	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.837	-0.918	46.389	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.788	0.884	40.648	0.043	0.043	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.004	-0.005	42.356	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.800	-0.893	44.083	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.021	-0.007	40.775	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.054	-0.028	39.041	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.014	0.000	40.837	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.917	-0.945	42.746	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.035	-0.015	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.031	-0.049	37.380	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.854	-0.909	40.404	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.029	-0.025	39.445	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.031	-0.016	35.756	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.783	-0.894	38.315	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.027	-0.021	41.082	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.077	-0.029	35.064	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.010	0.006	35.096	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.928	0.972	39.329	0.053	0.053	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.857	-0.933	42.123	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.044	-0.007	36.854	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.004	-0.011	34.741	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.019	-0.012	30.391	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.016	0.015	30.933	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.028	-0.010	30.238	0.006	0.006	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.034	0.021	31.718	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.048	-0.040	33.651	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.004	0.001	28.549	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.002	0.019	24.977	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.013	0.002	25.266	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.031	0.001	20.781	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.009	-0.003	23.946	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.740	-0.872	27.369	-0.104	-0.104	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.035	0.014	21.280	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.035	0.010	25.334	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.020	0.023	26.326	0.004	0.004	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.006	0.019	27.167	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.046	-0.010	25.573	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.018	-0.049	27.559	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.059	0.031	30.530	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.038	-0.031	29.675	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.000	-0.011	30.033	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.013	-0.004	32.553	0.005	0.005	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.025	0.033	35.109	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.080	-0.032	35.606	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.081	-0.052	35.868	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.041	0.021	39.952	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.006	0.021	40.281	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.012	0.008	38.279	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.844	-0.920	41.350	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.010	-0.013	43.144	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.025	-0.006	44.333	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.903	0.974	46.434	0.043	0.043	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.081	-0.069	41.938	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.055	0.040	42.316	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.855	0.910	40.508	0.048	0.048	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.001	0.003	36.403	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.004	-0.019	37.262	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.047	-0.024	37.896	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	TRP	0	-0.070	-0.046	30.810	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.027	0.016	33.233	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.934	0.965	33.031	0.070	0.070	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.913	0.975	32.216	0.078	0.078	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.016	-0.024	28.259	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.950	-0.979	28.707	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.057	-0.023	30.204	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.047	-0.008	25.093	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.018	0.011	23.324	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	TYR	0	0.034	0.008	20.646	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.063	0.029	22.587	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.039	0.020	24.117	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.876	-0.953	18.875	-0.271	-0.271	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.045	-0.021	22.082	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.008	-0.019	24.965	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	THR	0	0.055	0.032	24.750	0.015	0.015	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.025	0.000	25.486	0.009	0.009	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.012	0.003	26.390	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	GLN	0	0.007	-0.003	29.373	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.002	0.001	25.680	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.014	0.003	29.793	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.022	-0.006	31.337	0.008	0.008	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.009	-0.009	33.457	0.006	0.006	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.015	-0.003	32.493	0.005	0.005	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.015	0.013	34.594	0.005	0.005	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.878	0.949	37.179	0.061	0.061	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.083	-0.040	37.223	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.889	0.947	37.664	0.051	0.051	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.021	0.021	40.793	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.011	-0.018	41.281	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.019	-0.002	45.516	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.010	-0.001	46.353	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.016	0.000	48.959	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.039	0.006	51.050	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.047	-0.025	53.514	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	NME	0	0.043	0.034	52.933	0.000	0.000	0.000	0.000	0.000	0.000
223	A	301	GTT	-1	-0.756	-0.850	23.436	-0.090	-0.090	0.000	0.000	0.000	0.000

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