FMO DATABASE

FMODB ID: 82R9Y

Calculation Name: 2ZZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZZ8

Chain ID: A

ChEMBL ID:

UniProt ID: O34094

Base Structure: X-ray

Registration Date: 2023-06-19

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2739167.29126
FMO2-HF: Nuclear repulsion	2651212.416502
FMO2-HF: Total energy	-87954.874758
FMO2-MP2: Total energy	-88214.36002

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:GLY)

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

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.
3.575	4.45	-0.011	-0.413	-0.452	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.017

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	PRO	0	0.025	0.015	3.782	1.342	2.161	-0.010	-0.410	-0.400	0.002
4	A	9	SER	0	0.040	0.017	6.678	0.159	0.159	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.003	0.011	8.642	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.907	0.964	11.140	0.105	0.105	0.000	0.000	0.000	0.000
7	A	12	SER	0	0.042	0.012	14.526	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.138	-0.113	17.939	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	14	PHE	0	0.047	0.025	20.919	0.003	0.003	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.041	-0.027	20.912	0.002	0.002	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.029	-0.010	19.087	0.006	0.006	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.016	0.000	22.192	0.009	0.009	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.858	-0.907	23.354	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.875	-0.915	23.974	0.058	0.058	0.000	0.000	0.000	0.000
15	A	20	THR	0	-0.004	-0.007	25.850	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.016	-0.005	24.659	0.009	0.009	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.012	0.003	26.343	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.023	-0.010	29.360	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.037	0.004	29.818	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.067	-0.043	31.929	0.001	0.001	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.898	-0.952	27.696	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.020	-0.004	26.949	0.008	0.008	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.001	-0.002	20.389	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.828	0.897	22.470	0.058	0.058	0.000	0.000	0.000	0.000
25	A	30	THR	0	0.006	0.007	17.890	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.044	-0.027	17.051	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.039	0.019	17.038	0.027	0.027	0.000	0.000	0.000	0.000
28	A	33	PRO	0	-0.016	0.006	12.876	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.012	-0.036	13.908	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.009	0.013	13.953	0.038	0.038	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.001	0.000	14.887	0.036	0.036	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.016	-0.014	9.694	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	38	ILE	0	0.031	0.033	11.390	0.068	0.068	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.030	-0.006	7.003	-0.371	-0.371	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.020	0.013	9.897	0.073	0.073	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.065	0.024	4.428	0.007	0.063	-0.001	-0.003	-0.052	0.000
37	A	42	GLY	0	-0.009	-0.008	11.259	0.084	0.084	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.014	-0.025	14.214	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.041	0.004	16.867	0.034	0.034	0.000	0.000	0.000	0.000
40	A	45	LYS	1	1.001	1.003	20.132	0.102	0.102	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.050	0.004	22.560	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.018	-0.002	25.367	0.009	0.009	0.000	0.000	0.000	0.000
43	A	48	GLN	0	0.005	0.015	22.644	0.004	0.004	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.008	0.002	26.807	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.048	-0.020	27.048	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.792	-0.885	25.150	-0.110	-0.110	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.029	-0.014	28.355	0.011	0.011	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.022	-0.008	29.451	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.000	-0.009	27.587	0.005	0.005	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.827	-0.911	30.687	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.004	0.014	33.001	0.002	0.002	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.002	-0.001	32.561	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.769	0.889	27.754	0.137	0.137	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.959	0.977	27.066	0.150	0.150	0.000	0.000	0.000	0.000
55	A	60	ALA	0	0.009	0.029	25.198	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.016	-0.013	21.887	0.008	0.008	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.035	-0.039	22.873	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.008	0.003	16.241	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	TYR	0	-0.024	-0.010	20.970	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	VAL	0	0.036	0.004	19.224	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	TRP	0	-0.020	-0.010	21.561	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.001	-0.006	21.518	0.009	0.009	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.060	0.023	22.138	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.012	-0.001	25.001	0.003	0.003	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.003	0.001	25.630	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.027	-0.006	22.050	0.008	0.008	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.002	-0.014	23.871	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.760	-0.851	20.328	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	74	MET	0	0.022	0.033	18.632	0.015	0.015	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.009	0.009	16.853	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	76	VAL	0	0.005	0.001	15.655	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.877	0.926	7.502	0.952	0.952	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.040	0.000	13.213	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.017	-0.003	8.315	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.048	0.006	11.596	0.030	0.030	0.000	0.000	0.000	0.000
76	A	81	PRO	0	0.027	0.017	12.678	0.012	0.012	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.065	-0.067	7.988	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.026	0.032	8.079	-0.202	-0.202	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.952	-0.993	9.692	-0.237	-0.237	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.030	-0.029	5.776	-0.240	-0.240	0.000	0.000	0.000	0.000
81	A	86	GLY	0	-0.023	0.007	5.824	0.167	0.167	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.936	-0.982	8.251	0.326	0.326	0.000	0.000	0.000	0.000
83	A	88	PRO	0	-0.068	-0.025	7.705	0.226	0.226	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.044	0.015	7.126	0.075	0.075	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.949	-0.982	8.038	0.553	0.553	0.000	0.000	0.000	0.000
86	A	91	GLY	0	0.032	0.027	9.178	-0.125	-0.125	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.860	-0.927	6.571	0.580	0.580	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.022	-0.008	9.767	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.008	-0.004	10.383	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.011	0.004	13.083	0.023	0.023	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.813	-0.922	16.368	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.109	-0.062	18.883	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	98	PHE	0	0.012	-0.007	9.766	0.013	0.013	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.952	0.965	14.534	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.049	-0.015	16.212	0.004	0.004	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.029	0.019	16.353	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.035	0.003	17.056	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.034	-0.001	14.587	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.908	-0.939	15.184	-0.256	-0.256	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.883	-0.944	17.519	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.803	0.920	12.115	0.207	0.207	0.000	0.000	0.000	0.000
102	A	107	SER	0	0.021	-0.010	13.098	-0.126	-0.126	0.000	0.000	0.000	0.000
103	A	108	MET	0	-0.022	0.013	14.430	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.025	-0.011	16.370	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	110	HIS	0	0.039	0.015	17.329	0.057	0.057	0.000	0.000	0.000	0.000
106	A	111	TRP	0	-0.073	-0.068	16.600	0.033	0.033	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.052	0.017	17.444	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.813	-0.870	17.863	-0.295	-0.295	0.000	0.000	0.000	0.000
109	A	114	THR	0	0.038	0.040	17.590	0.024	0.024	0.000	0.000	0.000	0.000
110	A	115	TRP	0	-0.080	-0.027	20.195	0.007	0.007	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.003	-0.016	17.926	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.874	0.931	22.516	0.127	0.127	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.005	0.003	22.175	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.860	-0.921	24.913	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.901	0.967	27.508	0.035	0.035	0.000	0.000	0.000	0.000
116	A	121	MET	0	-0.027	-0.013	28.441	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.011	-0.019	30.949	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.037	-0.010	30.704	0.002	0.002	0.000	0.000	0.000	0.000
119	A	124	ILE	0	-0.009	0.001	31.752	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	MET	0	0.020	0.025	32.085	0.006	0.006	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.103	0.052	28.888	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.850	-0.919	30.426	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.005	-0.021	33.029	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.027	0.022	26.660	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.011	0.001	30.541	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.787	0.885	31.456	0.007	0.007	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.018	0.013	31.775	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.016	-0.005	29.099	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.930	0.971	30.830	0.029	0.029	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.045	-0.004	33.875	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.868	0.924	34.058	0.036	0.036	0.000	0.000	0.000	0.000
132	A	137	PRO	0	0.039	0.005	31.418	0.004	0.004	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.039	-0.012	33.026	0.004	0.004	0.000	0.000	0.000	0.000
134	A	139	GLN	0	0.027	0.028	34.427	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	GLY	0	0.052	0.024	32.263	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.832	-0.919	26.629	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.856	-0.926	27.482	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	150	THR	0	-0.039	-0.015	28.478	0.007	0.007	0.000	0.000	0.000	0.000
139	A	151	TYR	0	-0.002	-0.016	29.418	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.968	1.015	24.670	0.119	0.119	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.798	-0.900	26.173	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	154	GLU	-1	-0.892	-0.938	22.569	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	155	ARG	1	0.897	0.950	23.844	0.105	0.105	0.000	0.000	0.000	0.000
144	A	156	HIS	1	0.812	0.897	23.141	0.198	0.198	0.000	0.000	0.000	0.000
145	A	157	ASN	0	0.039	0.040	17.964	0.005	0.005	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.988	0.999	17.571	0.242	0.242	0.000	0.000	0.000	0.000
147	A	159	TYR	0	0.013	-0.007	14.995	0.032	0.032	0.000	0.000	0.000	0.000
148	A	160	ASN	0	0.023	0.014	9.894	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	161	SER	0	0.004	0.009	13.241	0.014	0.014	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.044	-0.026	13.536	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	163	THR	0	0.015	0.010	17.037	0.032	0.032	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.793	0.880	16.876	0.173	0.173	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.003	0.003	21.094	0.002	0.002	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.947	0.950	23.316	0.095	0.095	0.000	0.000	0.000	0.000
155	A	167	ILE	0	0.037	0.027	25.692	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	PRO	0	-0.003	-0.016	28.819	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.034	-0.017	31.994	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	170	PRO	0	-0.029	-0.001	27.400	0.006	0.006	0.000	0.000	0.000	0.000
159	A	171	PRO	0	0.044	0.038	28.692	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.960	0.970	27.179	0.026	0.026	0.000	0.000	0.000	0.000
161	A	173	SER	0	0.019	0.008	26.976	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	PHE	0	0.069	0.015	23.046	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.872	-0.944	25.709	0.061	0.061	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.868	-0.941	28.123	0.021	0.021	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.120	-0.061	25.369	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	178	LYS	1	0.926	0.968	29.281	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	179	ASN	0	-0.030	-0.015	31.461	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	180	ILE	0	-0.021	0.007	30.235	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.875	-0.947	33.509	0.006	0.006	0.000	0.000	0.000	0.000
170	A	182	THR	0	0.033	0.004	32.783	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.945	0.979	33.016	0.001	0.001	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.902	0.939	32.496	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.053	-0.008	27.731	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.003	0.010	24.606	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	187	VAL	0	-0.033	-0.018	27.970	0.008	0.008	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.866	0.942	27.093	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.012	-0.004	26.835	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.007	0.007	25.396	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	TYR	0	-0.046	-0.038	23.510	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	192	ARG	1	0.887	0.932	23.974	0.085	0.085	0.000	0.000	0.000	0.000
181	A	193	ILE	0	0.008	0.003	18.611	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.041	-0.020	22.502	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	PHE	0	0.012	-0.003	18.716	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	196	THR	0	0.023	-0.029	21.887	0.012	0.012	0.000	0.000	0.000	0.000
185	A	197	THR	0	-0.022	-0.008	21.788	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	198	TYR	0	-0.072	-0.076	23.807	0.034	0.034	0.000	0.000	0.000	0.000
187	A	199	LYS	1	0.895	0.972	25.769	0.161	0.161	0.000	0.000	0.000	0.000
188	A	200	PRO	0	0.005	-0.011	26.268	0.002	0.002	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.060	0.034	23.441	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	202	GLU	-1	-0.972	-1.020	22.767	-0.161	-0.161	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.010	0.006	19.705	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.922	0.959	19.958	0.217	0.217	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.053	0.033	17.787	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	206	SER	0	-0.015	-0.004	12.465	0.001	0.001	0.000	0.000	0.000	0.000
195	A	207	PHE	0	0.021	-0.008	12.305	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	208	VAL	0	0.022	0.012	7.436	0.039	0.039	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.049	-0.022	10.517	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	210	SER	0	-0.039	-0.026	8.752	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	211	VAL	0	0.007	-0.001	11.479	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.001	-0.004	13.796	0.044	0.044	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.006	-0.007	14.902	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	214	LEU	0	-0.022	-0.015	17.724	0.025	0.025	0.000	0.000	0.000	0.000
203	A	215	PHE	0	0.045	0.029	19.677	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.006	-0.001	22.916	0.004	0.004	0.000	0.000	0.000	0.000
205	A	217	PRO	0	0.024	0.008	25.119	0.011	0.011	0.000	0.000	0.000	0.000
206	A	218	GLY	0	-0.021	-0.004	25.319	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	219	ILE	0	-0.035	-0.008	24.864	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	220	PRO	0	-0.007	0.000	22.743	0.006	0.006	0.000	0.000	0.000	0.000
209	A	221	GLY	0	0.004	-0.003	19.513	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	222	VAL	0	0.022	0.008	20.587	0.007	0.007	0.000	0.000	0.000	0.000
211	A	223	SER	0	-0.019	-0.010	16.165	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	224	PRO	0	0.010	0.016	16.063	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	225	LEU	0	0.022	0.024	17.643	0.011	0.011	0.000	0.000	0.000	0.000
214	A	226	ILE	0	0.018	-0.007	14.972	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	227	HIS	0	0.040	0.028	18.744	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	228	SER	0	0.033	0.021	20.019	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	229	ASN	0	0.032	0.004	21.580	0.003	0.003	0.000	0.000	0.000	0.000
218	A	230	PRO	0	0.041	0.005	24.655	0.009	0.009	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.941	-0.973	26.854	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	232	GLU	-1	-0.949	-0.968	23.795	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.024	-0.010	21.899	0.009	0.009	0.000	0.000	0.000	0.000
222	A	234	GLN	0	0.047	0.015	24.613	0.004	0.004	0.000	0.000	0.000	0.000
223	A	235	LYS	1	0.927	0.962	27.208	0.007	0.007	0.000	0.000	0.000	0.000
224	A	236	GLN	0	0.019	0.005	20.278	0.011	0.011	0.000	0.000	0.000	0.000
225	A	237	ALA	0	0.010	-0.004	25.063	0.009	0.009	0.000	0.000	0.000	0.000
226	A	238	ILE	0	-0.048	-0.022	26.304	0.002	0.002	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.002	0.014	26.572	0.003	0.003	0.000	0.000	0.000	0.000
228	A	240	ALA	0	-0.058	-0.029	24.424	0.006	0.006	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.901	-0.953	26.367	0.034	0.034	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.983	-0.973	29.619	0.047	0.047	0.000	0.000	0.000	0.000

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