FMO DATABASE

FMODB ID: 39Z7L

Calculation Name: 1ZP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZP2

Chain ID: A

ChEMBL ID:

UniProt ID: O94503

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2792002.253922
FMO2-HF: Nuclear repulsion	2700379.905808
FMO2-HF: Total energy	-91622.348114
FMO2-MP2: Total energy	-91887.548104

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:6:TRP)

Summations of interaction energy for fragment #1(A:6:TRP)

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.
-2.144	-1.107	0.252	0.765	-2.053	0.004

Interaction energy analysis for fragmet #1(A:6:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.012

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	8	SER	0	0.049	0.017	3.194	-2.517	-1.815	0.254	0.793	-1.749	0.004
4	A	9	SER	0	0.021	0.014	4.266	-0.245	0.028	-0.001	-0.025	-0.247	0.000
5	A	10	GLN	0	0.002	-0.005	5.010	0.260	0.322	-0.001	-0.003	-0.057	0.000
6	A	11	LEU	0	0.031	0.026	7.352	0.011	0.011	0.000	0.000	0.000	0.000
7	A	12	THR	0	0.018	0.003	8.544	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	13	GLN	0	0.012	-0.008	10.547	0.030	0.030	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.089	-0.028	11.652	0.021	0.021	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.014	-0.017	12.857	0.034	0.034	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.002	0.006	15.454	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.010	0.022	17.866	0.024	0.024	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.067	-0.043	17.161	0.026	0.026	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.886	-0.948	19.241	0.080	0.080	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.080	-0.033	22.324	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.931	-0.982	24.196	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.053	-0.019	27.152	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.046	-0.034	26.848	0.004	0.004	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.967	-0.983	26.923	0.103	0.103	0.000	0.000	0.000	0.000
20	A	25	PRO	0	-0.019	-0.020	27.122	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.058	0.058	26.601	0.005	0.005	0.000	0.000	0.000	0.000
22	A	27	CYS	0	-0.065	-0.033	24.263	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.014	0.004	21.325	0.001	0.001	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.061	0.057	23.423	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	30	LYS	1	1.049	0.989	22.750	0.117	0.117	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.886	-0.932	26.347	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.108	-0.015	27.509	0.008	0.008	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.092	0.017	23.767	0.004	0.004	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.021	0.000	28.293	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.024	-0.020	31.079	0.008	0.008	0.000	0.000	0.000	0.000
31	A	36	TRP	0	0.024	0.008	30.171	0.002	0.002	0.000	0.000	0.000	0.000
32	A	37	LYS	1	1.033	1.025	28.821	0.018	0.018	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.033	-0.010	33.448	0.000	0.000	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.031	-0.032	36.456	0.001	0.001	0.000	0.000	0.000	0.000
35	A	40	GLN	0	0.007	-0.003	32.358	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.017	0.022	36.714	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.047	-0.029	38.852	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.017	-0.002	40.674	0.001	0.001	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.900	-0.962	38.274	0.011	0.011	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.814	0.944	41.763	0.009	0.009	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.085	-0.035	44.736	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.923	0.957	44.583	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.025	43.524	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.981	42.616	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	50	GLN	0	0.086	0.013	34.695	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	51	ARG	1	0.839	0.898	38.891	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.029	0.016	40.917	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.036	0.048	38.126	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.052	0.032	36.705	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.019	-0.025	37.707	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.015	0.012	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.032	-0.002	33.966	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.003	-0.016	35.591	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.016	-0.006	37.466	0.000	0.000	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.051	0.015	37.299	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.802	0.916	31.319	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.910	0.948	36.225	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.073	-0.055	38.612	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.055	-0.026	36.348	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.008	0.011	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.943	0.969	37.318	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.888	0.964	39.499	0.010	0.010	0.000	0.000	0.000	0.000
63	A	68	ASN	0	0.024	0.012	40.430	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.934	-0.969	42.370	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.953	-1.011	39.514	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.916	0.977	43.556	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.004	0.002	45.017	0.000	0.000	0.000	0.000	0.000	0.000
68	A	73	PHE	0	0.022	0.012	44.671	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	74	SER	0	0.042	0.026	43.034	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.086	0.046	36.321	0.003	0.003	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.888	-0.945	40.236	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.003	0.000	42.468	0.003	0.003	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.007	0.021	40.567	0.003	0.003	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.003	0.016	39.031	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.002	-0.014	41.901	0.003	0.003	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.027	-0.042	45.391	0.002	0.002	0.000	0.000	0.000	0.000
77	A	82	CYS	0	-0.032	-0.011	42.056	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.004	0.016	41.464	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	TYR	0	-0.017	-0.029	44.793	0.002	0.002	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.002	-0.008	46.492	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.005	-0.009	43.081	0.003	0.003	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.042	-0.006	45.830	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.835	0.928	48.396	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.011	0.005	47.131	0.001	0.001	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.850	-0.892	44.430	0.040	0.040	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.936	-0.975	47.774	0.030	0.030	0.000	0.000	0.000	0.000
87	A	92	CYS	0	-0.114	-0.048	48.468	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.002	0.002	50.267	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.062	0.024	49.525	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	95	HIS	0	-0.048	-0.034	52.575	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.060	0.018	54.055	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.961	0.982	53.958	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.003	-0.009	52.086	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.066	0.048	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.030	-0.004	49.975	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.032	-0.005	51.687	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.785	-0.902	48.171	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	103	ALA	0	-0.004	0.010	47.039	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	104	ASN	0	-0.040	-0.048	47.343	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.961	-0.979	49.413	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.064	-0.027	42.855	0.000	0.000	0.000	0.000	0.000	0.000
102	A	107	TRP	0	0.010	-0.001	40.608	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.008	0.014	45.490	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.014	-0.016	45.110	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.921	0.958	45.455	0.042	0.042	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.013	0.000	49.414	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.956	0.992	50.301	0.014	0.014	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.023	0.022	47.470	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.042	-0.048	52.053	0.001	0.001	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.948	0.945	54.484	0.000	0.000	0.000	0.000	0.000	0.000
111	A	116	SER	0	0.039	0.014	55.694	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.087	0.075	51.938	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.077	0.021	50.063	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.025	-0.002	51.401	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.928	-0.955	52.834	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	121	ILE	0	-0.006	0.005	46.864	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.868	-0.952	48.935	0.011	0.011	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.027	-0.007	50.082	0.002	0.002	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.811	-0.878	47.005	0.003	0.003	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.024	-0.016	44.630	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	ILE	0	-0.016	-0.017	46.988	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.038	-0.020	49.322	0.002	0.002	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.015	0.019	44.351	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.109	-0.061	42.196	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.883	-0.929	45.950	0.024	0.024	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.081	-0.043	49.193	0.002	0.002	0.000	0.000	0.000	0.000
127	A	132	PHE	0	-0.048	-0.017	45.214	0.002	0.002	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.040	-0.039	45.104	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.008	0.020	44.865	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.032	-0.025	39.138	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	HIS	0	-0.010	0.015	39.848	0.001	0.001	0.000	0.000	0.000	0.000
132	A	137	HIS	0	0.063	0.026	36.858	0.005	0.005	0.000	0.000	0.000	0.000
133	A	138	PRO	0	-0.030	-0.015	32.598	0.001	0.001	0.000	0.000	0.000	0.000
134	A	139	TYR	0	-0.008	-0.039	34.465	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	THR	0	0.027	0.013	37.181	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	SER	0	0.019	0.007	35.499	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.031	0.004	32.075	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.913	-0.966	35.999	0.074	0.074	0.000	0.000	0.000	0.000
139	A	144	GLN	0	0.044	0.036	39.405	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.021	0.010	35.799	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	PHE	0	-0.078	-0.041	37.790	0.002	0.002	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.029	-0.005	38.865	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.958	-0.984	40.474	0.092	0.092	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.044	-0.026	40.507	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	ILE	0	-0.091	-0.030	34.758	0.007	0.007	0.000	0.000	0.000	0.000
146	A	151	ILE	0	-0.041	-0.007	33.155	0.010	0.010	0.000	0.000	0.000	0.000
147	A	152	ASN	0	0.053	0.022	33.703	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.033	-0.005	35.394	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.971	0.972	28.947	-0.133	-0.133	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.016	-0.012	30.068	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.029	0.013	31.179	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.952	-0.968	32.294	0.078	0.078	0.000	0.000	0.000	0.000
153	A	158	PHE	0	0.051	0.041	23.689	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.039	-0.002	28.699	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	TRP	0	-0.011	-0.028	29.727	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.026	-0.016	29.243	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	162	ILE	0	0.056	0.045	25.072	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.026	-0.001	27.729	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.056	0.078	30.445	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.771	-0.839	26.647	0.050	0.050	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.101	-0.076	27.027	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	167	TYR	0	-0.070	-0.057	28.083	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.056	0.022	27.289	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	169	SER	0	0.031	-0.021	25.529	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.057	-0.040	27.146	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.117	0.038	25.217	0.002	0.002	0.000	0.000	0.000	0.000
167	A	172	CYS	0	-0.053	-0.008	28.947	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.044	-0.019	31.830	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.059	-0.009	25.686	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.008	-0.011	29.353	0.010	0.010	0.000	0.000	0.000	0.000
171	A	176	HIS	0	-0.002	0.019	31.481	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.047	0.003	33.181	0.008	0.008	0.000	0.000	0.000	0.000
173	A	178	HIS	0	0.052	0.023	33.729	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.019	-0.016	30.210	0.005	0.005	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.049	0.009	27.690	0.012	0.012	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.013	-0.009	29.016	0.006	0.006	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.028	0.009	29.863	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.016	0.019	25.053	0.013	0.013	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.017	0.013	25.704	0.013	0.013	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.003	-0.011	27.074	0.004	0.004	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.031	-0.010	24.902	0.006	0.006	0.000	0.000	0.000	0.000
182	A	187	ILE	0	-0.001	-0.004	21.618	0.014	0.014	0.000	0.000	0.000	0.000
183	A	188	SER	0	-0.062	-0.033	23.581	0.010	0.010	0.000	0.000	0.000	0.000
184	A	189	CYS	0	-0.067	-0.029	25.866	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	CYS	0	-0.061	-0.025	22.019	0.013	0.013	0.000	0.000	0.000	0.000
186	A	191	ASN	0	0.020	-0.003	21.855	0.044	0.044	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.919	-0.937	24.651	0.183	0.183	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.903	-0.960	27.821	0.261	0.261	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.038	-0.025	28.828	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	THR	0	0.001	-0.001	30.438	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	196	ILE	0	0.038	0.033	25.009	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	197	PRO	0	-0.011	-0.003	29.364	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	198	LYS	1	1.006	1.002	31.586	-0.146	-0.146	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.013	-0.012	29.431	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	200	LEU	0	-0.052	-0.041	27.056	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.913	-0.934	30.985	0.157	0.157	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.082	-0.043	33.960	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	203	ILE	0	-0.068	-0.016	28.675	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	204	LYS	1	1.026	1.028	32.581	-0.110	-0.110	0.000	0.000	0.000	0.000
200	A	205	SER	0	0.023	0.000	31.161	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	THR	0	-0.009	-0.014	31.295	0.005	0.005	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.846	-0.938	31.471	0.128	0.128	0.000	0.000	0.000	0.000
203	A	208	ALA	0	-0.001	0.006	27.587	0.004	0.004	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.042	0.026	23.452	0.010	0.010	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.974	1.001	25.301	-0.112	-0.112	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.037	0.028	25.656	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.022	0.007	20.736	0.004	0.004	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.043	-0.023	21.932	0.005	0.005	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.068	-0.032	22.788	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	215	VAL	0	0.027	0.000	19.730	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	216	GLN	0	-0.008	0.007	17.415	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.945	0.965	19.090	-0.144	-0.144	0.000	0.000	0.000	0.000
213	A	218	ILE	0	0.037	0.028	21.323	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.020	0.015	15.634	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	220	SER	0	-0.050	-0.038	16.897	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.038	-0.033	17.922	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	222	TYR	0	-0.030	-0.061	19.483	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	223	TYR	0	-0.042	-0.012	13.755	0.003	0.003	0.000	0.000	0.000	0.000
219	A	224	PHE	0	-0.048	-0.023	16.050	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-1.018	-0.996	18.844	0.006	0.006	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.887	-0.944	17.134	0.007	0.007	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.066	-0.036	12.817	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.909	-0.964	16.865	-0.159	-0.159	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.017	-0.012	20.271	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.020	-0.002	16.257	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	231	ALA	0	-0.051	-0.015	18.071	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.094	-0.033	18.963	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:TRP)