FMO DATABASE

FMODB ID: YV6Z2

Calculation Name: 1ZC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NU07

Base Structure: X-ray

Registration Date: 2023-09-20

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3333510.439867
FMO2-HF: Nuclear repulsion	3231200.996928
FMO2-HF: Total energy	-102309.442938
FMO2-MP2: Total energy	-102610.464405

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:8:PRO)

Summations of interaction energy for fragment #1(A:8:PRO)

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.
-4.501	-0.126	1.583	-2.425	-3.531	0

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.015

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	10	ILE	0	-0.077	-0.027	2.369	-3.200	0.265	1.568	-1.901	-3.131	0.004
4	A	11	ARG	1	0.982	0.978	3.360	-1.158	-0.248	0.015	-0.524	-0.400	-0.004
5	A	12	TYR	0	0.011	-0.005	6.146	0.420	0.420	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.019	0.000	7.846	-0.107	-0.107	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.002	-0.001	10.370	0.048	0.048	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.031	0.027	13.822	0.012	0.012	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.041	-0.032	16.813	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.792	-0.889	19.978	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.039	0.012	23.547	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.099	0.036	26.033	0.005	0.005	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.034	-0.017	29.588	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.061	-0.037	31.858	0.000	0.000	0.000	0.000	0.000	0.000
15	A	22	GLY	0	-0.002	0.006	30.211	0.001	0.001	0.000	0.000	0.000	0.000
16	A	23	THR	0	0.006	-0.002	23.693	0.000	0.000	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.769	0.878	24.474	0.057	0.057	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.012	-0.008	18.311	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.840	0.913	18.068	0.065	0.065	0.000	0.000	0.000	0.000
20	A	27	LEU	0	0.007	0.010	13.586	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	28	HIS	0	-0.003	-0.018	12.767	0.039	0.039	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.053	0.026	10.224	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.034	-0.019	5.133	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.877	-0.922	7.111	0.178	0.178	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.036	0.019	9.442	0.051	0.051	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.053	-0.033	12.232	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	34	PRO	0	-0.035	-0.014	14.108	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.046	-0.024	12.793	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.012	0.003	17.148	0.009	0.009	0.000	0.000	0.000	0.000
30	A	37	MET	0	-0.040	-0.021	19.167	0.004	0.004	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.018	0.028	21.808	0.002	0.002	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.860	-0.931	23.666	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.033	0.019	26.415	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	41	GLY	0	-0.004	-0.002	28.055	0.006	0.006	0.000	0.000	0.000	0.000
35	A	42	ALA	0	-0.039	0.001	28.748	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	43	SER	0	0.001	-0.018	26.106	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.026	0.039	27.365	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.011	0.009	25.026	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.015	-0.007	29.124	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	GLN	0	-0.031	-0.019	31.960	0.002	0.002	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.011	0.009	31.400	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	49	ILE	0	0.007	0.016	25.331	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.069	0.030	26.248	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.863	0.945	27.012	0.065	0.065	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.003	-0.014	25.602	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	53	TRP	0	0.051	0.006	17.111	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	54	GLN	0	0.001	-0.007	23.060	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	55	ALA	0	-0.006	0.014	25.299	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.000	0.012	19.912	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.011	-0.014	18.317	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.014	0.019	21.304	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.012	-0.026	22.710	0.004	0.004	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.013	-0.005	15.568	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.922	-0.973	19.094	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.008	0.011	20.931	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	63	ALA	0	0.005	0.000	18.797	0.002	0.002	0.000	0.000	0.000	0.000
57	A	64	PHE	0	0.018	-0.016	12.674	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	65	GLN	0	-0.022	-0.013	18.534	0.014	0.014	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.062	-0.042	22.035	0.007	0.007	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.031	0.000	17.665	0.012	0.012	0.000	0.000	0.000	0.000
61	A	68	GLY	0	-0.020	-0.002	19.468	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.077	-0.032	14.481	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	70	PRO	0	-0.017	-0.011	16.556	0.014	0.014	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.020	0.000	16.927	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.004	0.017	12.368	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.012	0.009	11.513	0.043	0.043	0.000	0.000	0.000	0.000
67	A	74	ALA	0	0.083	0.033	11.696	-0.098	-0.098	0.000	0.000	0.000	0.000
68	A	75	SER	0	0.045	0.022	8.956	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	76	ALA	0	-0.017	0.002	7.115	-0.250	-0.250	0.000	0.000	0.000	0.000
70	A	77	CYS	0	-0.055	-0.020	7.648	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	78	ALA	0	-0.002	-0.004	7.558	0.019	0.019	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.017	-0.005	9.532	0.038	0.038	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.044	0.026	13.236	0.022	0.022	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.043	-0.034	15.685	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	82	GLY	0	0.070	0.029	19.313	0.011	0.011	0.000	0.000	0.000	0.000
76	A	83	LEU	0	-0.039	-0.018	22.368	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.010	-0.041	25.294	0.005	0.005	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.029	-0.029	27.550	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.073	0.043	27.871	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	87	HIS	1	0.846	0.948	29.423	0.039	0.039	0.000	0.000	0.000	0.000
81	A	88	ASN	0	0.098	0.020	26.349	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.806	0.853	21.757	0.054	0.054	0.000	0.000	0.000	0.000
83	A	90	GLN	0	0.020	0.021	26.425	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	91	TRP	0	0.022	0.005	27.432	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.030	0.026	23.562	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.053	0.036	22.963	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.920	-0.963	23.504	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	95	PHE	0	0.024	-0.012	19.498	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.803	-0.867	18.861	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.054	-0.037	19.219	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.058	-0.033	21.755	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.001	0.017	16.761	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	100	PRO	0	-0.008	-0.003	15.805	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	101	GLY	0	0.006	0.013	13.725	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.040	-0.048	11.002	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	103	ALA	0	-0.024	0.002	5.360	0.043	0.043	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.827	0.898	6.713	0.201	0.201	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.001	0.010	9.337	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.038	-0.020	12.933	0.030	0.030	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.008	-0.001	15.449	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.003	0.008	19.215	0.012	0.012	0.000	0.000	0.000	0.000
102	A	109	THR	0	0.006	-0.010	22.370	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.790	-0.867	24.715	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.005	0.016	26.461	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.044	0.020	21.096	0.005	0.005	0.000	0.000	0.000	0.000
106	A	113	THR	0	0.016	0.000	20.902	0.005	0.005	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.044	-0.048	23.218	0.003	0.003	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.033	-0.005	25.947	0.004	0.004	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.008	0.001	19.553	0.006	0.006	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.006	0.004	22.752	0.007	0.007	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.060	-0.029	23.627	0.005	0.005	0.000	0.000	0.000	0.000
112	A	119	HIS	0	0.023	0.008	26.161	0.004	0.004	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.035	0.025	22.453	0.007	0.007	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.044	-0.034	21.220	0.012	0.012	0.000	0.000	0.000	0.000
115	A	122	GLN	0	-0.083	-0.029	22.259	0.009	0.009	0.000	0.000	0.000	0.000
116	A	123	PRO	0	-0.024	-0.016	25.184	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.027	0.014	28.038	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.033	-0.013	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.029	-0.002	29.150	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.027	0.002	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.013	0.009	32.067	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.032	0.003	34.184	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.010	-0.010	35.799	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.019	-0.019	36.538	0.002	0.002	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.053	0.025	36.739	0.001	0.001	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.067	-0.072	36.270	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	134	ILE	0	0.031	0.023	31.959	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.020	0.021	34.127	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.791	-0.886	27.913	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.003	-0.002	30.793	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.015	0.011	23.841	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	139	TYR	0	-0.015	-0.021	28.124	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	PRO	0	0.010	-0.015	27.752	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.874	-0.930	27.886	0.040	0.040	0.000	0.000	0.000	0.000
135	A	142	GLY	0	-0.020	-0.004	24.784	0.003	0.003	0.000	0.000	0.000	0.000
136	A	143	SER	0	-0.055	-0.012	25.288	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	144	HIS	1	0.821	0.881	26.641	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.791	0.908	28.744	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.832	-0.929	30.470	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.008	0.000	33.533	0.001	0.001	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.053	0.031	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	GLY	0	-0.004	-0.003	35.825	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	TRP	0	-0.056	-0.029	36.440	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.009	0.016	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.027	-0.003	39.613	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	PRO	0	-0.068	-0.047	42.306	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	SER	0	-0.003	-0.020	43.566	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.037	0.021	42.571	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.897	-0.934	38.920	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.802	-0.909	40.848	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.011	0.032	41.452	0.000	0.000	0.000	0.000	0.000	0.000
152	A	159	SER	0	-0.084	-0.021	40.117	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.049	-0.007	40.564	0.001	0.001	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.033	-0.019	41.706	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	TRP	0	0.069	0.042	43.515	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.008	-0.009	44.370	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.022	0.009	46.151	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	GLN	0	-0.030	-0.029	45.815	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.930	0.978	48.781	0.011	0.011	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.022	0.020	50.594	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.006	0.011	51.653	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLN	0	0.009	0.009	53.400	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.002	-0.009	54.968	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	THR	0	-0.010	-0.027	55.573	0.001	0.001	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.066	-0.065	54.264	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	MET	0	-0.023	-0.010	58.697	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.022	-0.003	61.173	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.057	-0.024	59.607	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.863	-0.926	62.709	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.030	0.026	65.227	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.803	0.900	60.697	0.011	0.011	0.000	0.000	0.000	0.000
172	A	179	HIS	1	0.799	0.873	60.074	0.009	0.009	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.036	0.019	64.520	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	HIS	0	0.051	0.044	61.182	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.022	-0.024	58.367	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	PRO	0	0.000	-0.013	57.696	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	LEU	0	0.009	0.012	52.390	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	THR	0	-0.004	-0.008	55.487	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.858	0.920	57.695	0.009	0.009	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.021	0.014	53.684	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	VAL	0	-0.010	-0.011	51.945	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.007	-0.003	54.013	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	ASP	-1	-0.934	-0.962	55.653	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.004	-0.005	46.568	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	VAL	0	-0.068	-0.036	51.811	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	193	GLY	0	-0.019	-0.018	53.607	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	GLY	0	-0.001	0.010	56.162	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	ASP	-1	-0.798	-0.910	59.392	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	196	TRP	0	0.007	-0.001	59.768	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	GLN	0	-0.037	-0.033	60.279	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	ALA	0	-0.017	0.007	56.691	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	MET	0	0.037	0.034	54.913	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	200	MET	0	-0.032	-0.007	55.540	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	ALA	0	0.002	-0.004	55.212	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	202	TRP	0	-0.039	-0.024	48.004	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	ASN	0	0.017	-0.009	50.782	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	GLY	0	-0.010	0.003	51.259	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.871	0.964	48.323	0.025	0.025	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.005	0.012	47.344	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	207	THR	0	0.000	-0.014	42.203	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	PRO	0	0.070	0.025	39.778	0.001	0.001	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.027	0.012	39.150	0.001	0.001	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.014	0.008	40.870	0.002	0.002	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.028	0.014	44.558	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.023	0.017	40.792	0.001	0.001	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.877	0.930	42.686	0.028	0.028	0.000	0.000	0.000	0.000
207	A	214	LEU	0	0.011	0.008	44.442	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	ALA	0	0.007	0.022	43.584	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.012	0.002	43.678	0.001	0.001	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.015	0.025	45.901	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.003	0.005	48.350	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	LEU	0	0.023	0.011	43.426	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	SER	0	-0.076	-0.038	48.020	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	ALA	0	-0.002	-0.009	50.534	0.001	0.001	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.025	0.016	51.471	0.001	0.001	0.000	0.000	0.000	0.000
216	A	223	ARG	1	0.881	0.938	49.525	0.010	0.010	0.000	0.000	0.000	0.000
217	A	224	VAL	0	-0.040	-0.016	54.908	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.755	-0.862	56.104	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	226	PRO	0	0.060	0.014	56.180	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.804	-0.868	56.745	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	228	ALA	0	-0.023	-0.017	52.597	0.000	0.000	0.000	0.000	0.000	0.000
222	A	229	ASP	-1	-0.856	-0.921	51.834	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	230	ALA	0	0.017	0.012	52.047	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.046	-0.023	50.183	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.001	-0.002	46.556	0.000	0.000	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.788	0.884	47.556	0.001	0.001	0.000	0.000	0.000	0.000
227	A	234	GLN	0	-0.030	-0.023	48.728	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	ALA	0	0.001	0.006	44.494	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	GLY	0	0.023	0.001	44.155	0.000	0.000	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.871	-0.943	44.753	0.000	0.000	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.843	-0.917	44.114	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	239	ALA	0	-0.008	-0.007	40.480	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	TRP	0	-0.011	-0.007	40.760	0.001	0.001	0.000	0.000	0.000	0.000
234	A	241	ALA	0	0.016	0.007	42.547	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	ILE	0	-0.014	-0.007	37.646	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.007	0.002	37.944	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	ARG	1	0.814	0.895	38.793	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.003	0.010	40.070	0.001	0.001	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.026	-0.001	34.128	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.745	-0.855	36.543	0.020	0.020	0.000	0.000	0.000	0.000
241	A	248	PRO	0	0.015	0.003	38.338	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	GLN	0	-0.035	-0.019	40.813	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.854	-0.911	40.080	0.012	0.012	0.000	0.000	0.000	0.000
244	A	251	GLU	-1	-0.935	-0.972	37.263	0.026	0.026	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.053	-0.022	32.136	0.003	0.003	0.000	0.000	0.000	0.000
246	A	253	PRO	0	0.016	0.012	31.126	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	254	VAL	0	0.034	0.019	33.250	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.047	0.027	31.529	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.008	0.023	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	257	CYS	0	-0.044	-0.020	31.393	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.054	0.027	32.714	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	259	GLY	0	-0.002	-0.010	33.960	0.002	0.002	0.000	0.000	0.000	0.000
253	A	260	LEU	0	0.001	0.000	36.422	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.056	0.016	37.481	0.002	0.002	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.044	-0.019	35.356	0.002	0.002	0.000	0.000	0.000	0.000
256	A	263	ALA	0	-0.025	-0.016	38.561	0.002	0.002	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.019	0.003	41.719	0.001	0.001	0.000	0.000	0.000	0.000
258	A	265	ARG	1	0.961	0.993	38.932	0.002	0.002	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.874	-0.952	43.394	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	TRP	0	-0.038	-0.038	46.443	0.001	0.001	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.004	0.009	41.290	0.000	0.000	0.000	0.000	0.000	0.000
262	A	269	PRO	0	0.004	0.007	45.393	0.001	0.001	0.000	0.000	0.000	0.000
263	A	270	PRO	0	-0.020	-0.012	46.062	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.043	0.022	46.108	0.001	0.001	0.000	0.000	0.000	0.000
265	A	272	PHE	0	0.033	0.017	39.511	0.001	0.001	0.000	0.000	0.000	0.000
266	A	273	ARG	1	0.871	0.929	41.529	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	GLN	0	-0.077	-0.033	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	ARG	1	0.786	0.886	37.548	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.066	-0.012	36.816	0.001	0.001	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.000	0.001	32.516	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ALA	0	-0.038	-0.027	32.901	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	279	PRO	0	-0.007	-0.017	28.902	0.003	0.003	0.000	0.000	0.000	0.000
273	A	280	GLN	0	-0.017	-0.008	25.607	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	GLY	0	-0.008	-0.007	24.039	0.001	0.001	0.000	0.000	0.000	0.000
275	A	282	ASP	-1	-0.796	-0.876	23.306	-0.048	-0.048	0.000	0.000	0.000	0.000
276	A	283	SER	0	0.033	0.010	23.414	0.002	0.002	0.000	0.000	0.000	0.000
277	A	284	ALA	0	0.040	0.019	20.494	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	285	GLN	0	-0.005	-0.009	19.027	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.054	0.026	18.736	0.007	0.007	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.042	-0.026	18.674	0.004	0.004	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.041	-0.017	13.674	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	289	LEU	0	0.016	0.004	14.286	0.006	0.006	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.030	0.012	15.880	0.019	0.019	0.000	0.000	0.000	0.000
284	A	291	LEU	0	-0.032	0.001	10.353	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	292	GLN	0	-0.021	0.003	10.957	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)