FMO DATABASE

FMODB ID: MN6KZ

Calculation Name: 2ZII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZII

Chain ID: A

ChEMBL ID:

UniProt ID: Q06385

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	OptHSide
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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4152415.740551
FMO2-HF: Nuclear repulsion	4038475.020969
FMO2-HF: Total energy	-113940.719582
FMO2-MP2: Total energy	-114270.942724

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:63:ASN)

Summations of interaction energy for fragment #1(A:63:ASN)

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.
-20.441	-24.18	25.486	-9.229	-12.519	0.012

Interaction energy analysis for fragmet #1(A:63:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.007

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	65	PRO	0	-0.005	0.014	3.859	-1.877	-0.506	-0.019	-0.586	-0.766	0.001
4	A	66	THR	0	0.005	0.003	6.270	0.356	0.356	0.000	0.000	0.000	0.000
5	A	67	LEU	0	-0.030	-0.010	9.324	0.120	0.120	0.000	0.000	0.000	0.000
6	A	68	THR	0	-0.010	-0.029	11.035	0.126	0.126	0.000	0.000	0.000	0.000
7	A	69	LEU	0	0.032	0.003	12.365	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	70	MET	0	-0.044	-0.010	14.459	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	71	GLU	-1	-0.766	-0.849	14.596	0.271	0.271	0.000	0.000	0.000	0.000
10	A	72	GLU	-1	-0.800	-0.892	12.979	0.359	0.359	0.000	0.000	0.000	0.000
11	A	73	VAL	0	0.031	0.016	16.850	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	74	LEU	0	-0.021	-0.022	19.887	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	75	LEU	0	0.000	-0.004	17.360	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	76	MET	0	-0.017	0.014	19.925	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	77	GLY	0	-0.003	0.003	22.369	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	78	LEU	0	-0.066	-0.015	23.831	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	79	ARG	1	0.871	0.925	26.045	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	80	ASP	-1	-0.872	-0.926	27.258	0.017	0.017	0.000	0.000	0.000	0.000
19	A	81	ARG	1	0.920	0.954	28.867	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	82	GLU	-1	-0.814	-0.879	31.877	0.044	0.044	0.000	0.000	0.000	0.000
21	A	83	GLY	0	0.080	0.052	28.985	0.007	0.007	0.000	0.000	0.000	0.000
22	A	84	TYR	0	-0.027	-0.043	29.912	0.013	0.013	0.000	0.000	0.000	0.000
23	A	85	LEU	0	-0.022	-0.009	31.776	0.006	0.006	0.000	0.000	0.000	0.000
24	A	86	SER	0	-0.035	-0.035	29.346	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	87	PHE	0	-0.012	0.003	31.276	0.002	0.002	0.000	0.000	0.000	0.000
26	A	88	TRP	0	0.044	0.012	25.962	0.011	0.011	0.000	0.000	0.000	0.000
27	A	89	ASN	0	0.003	-0.012	30.402	0.003	0.003	0.000	0.000	0.000	0.000
28	A	90	ASP	-1	-0.817	-0.924	30.058	0.215	0.215	0.000	0.000	0.000	0.000
29	A	91	SER	0	0.038	0.040	29.271	0.014	0.014	0.000	0.000	0.000	0.000
30	A	92	ILE	0	0.037	0.005	24.300	0.028	0.028	0.000	0.000	0.000	0.000
31	A	93	SER	0	-0.069	-0.037	25.006	0.040	0.040	0.000	0.000	0.000	0.000
32	A	94	TYR	0	0.029	-0.003	25.532	0.038	0.038	0.000	0.000	0.000	0.000
33	A	95	ALA	0	0.079	0.037	23.260	0.042	0.042	0.000	0.000	0.000	0.000
34	A	96	LEU	0	-0.061	-0.024	20.553	0.062	0.062	0.000	0.000	0.000	0.000
35	A	97	ARG	1	0.819	0.906	20.188	-0.293	-0.293	0.000	0.000	0.000	0.000
36	A	98	GLY	0	0.091	0.038	20.362	0.057	0.057	0.000	0.000	0.000	0.000
37	A	99	CYS	0	-0.049	-0.026	16.905	0.089	0.089	0.000	0.000	0.000	0.000
38	A	100	ILE	0	0.006	0.001	15.874	0.142	0.142	0.000	0.000	0.000	0.000
39	A	101	ILE	0	-0.015	0.003	15.833	0.132	0.132	0.000	0.000	0.000	0.000
40	A	102	ILE	0	0.033	0.016	13.257	0.143	0.143	0.000	0.000	0.000	0.000
41	A	103	GLU	-1	-0.767	-0.862	9.797	1.859	1.859	0.000	0.000	0.000	0.000
42	A	104	LEU	0	0.005	-0.015	11.071	0.369	0.369	0.000	0.000	0.000	0.000
43	A	105	ALA	0	-0.011	0.003	12.325	0.142	0.142	0.000	0.000	0.000	0.000
44	A	106	LEU	0	-0.037	-0.025	8.276	0.269	0.269	0.000	0.000	0.000	0.000
45	A	107	ARG	1	0.813	0.908	7.365	-0.838	-0.838	0.000	0.000	0.000	0.000
46	A	108	GLY	0	-0.005	0.002	8.629	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	109	LYS	1	0.798	0.898	10.523	-1.949	-1.949	0.000	0.000	0.000	0.000
48	A	110	ILE	0	-0.007	-0.002	13.470	-0.209	-0.209	0.000	0.000	0.000	0.000
49	A	111	ARG	1	0.820	0.892	14.591	-0.532	-0.532	0.000	0.000	0.000	0.000
50	A	112	ILE	0	0.013	0.008	16.957	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	113	LEU	0	-0.027	-0.012	20.214	0.003	0.003	0.000	0.000	0.000	0.000
52	A	114	ASP	-1	-0.854	-0.921	21.641	0.524	0.524	0.000	0.000	0.000	0.000
53	A	115	ASP	-1	-0.828	-0.931	23.526	0.310	0.310	0.000	0.000	0.000	0.000
54	A	116	SER	0	-0.060	-0.036	27.253	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	117	ALA	0	-0.006	0.000	28.665	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	118	ARG	1	0.774	0.863	22.194	-0.568	-0.568	0.000	0.000	0.000	0.000
57	A	119	LYS	1	0.955	0.969	24.970	-0.424	-0.424	0.000	0.000	0.000	0.000
58	A	120	ARG	1	0.844	0.937	29.259	-0.279	-0.279	0.000	0.000	0.000	0.000
59	A	121	PHE	0	-0.005	-0.002	30.172	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	122	ASP	-1	-0.721	-0.832	29.068	0.340	0.340	0.000	0.000	0.000	0.000
61	A	123	LEU	0	-0.040	0.006	22.631	0.018	0.018	0.000	0.000	0.000	0.000
62	A	124	SER	0	-0.042	-0.049	24.847	0.014	0.014	0.000	0.000	0.000	0.000
63	A	125	GLU	-1	-0.952	-0.964	25.872	0.315	0.315	0.000	0.000	0.000	0.000
64	A	126	ARG	1	0.771	0.876	24.474	-0.469	-0.469	0.000	0.000	0.000	0.000
65	A	127	LEU	0	-0.015	-0.015	24.775	0.028	0.028	0.000	0.000	0.000	0.000
66	A	128	ILE	0	-0.017	0.005	19.917	0.036	0.036	0.000	0.000	0.000	0.000
67	A	129	GLU	-1	-0.818	-0.917	20.141	0.564	0.564	0.000	0.000	0.000	0.000
68	A	130	VAL	0	0.002	-0.011	18.236	0.096	0.096	0.000	0.000	0.000	0.000
69	A	131	ILE	0	-0.041	-0.015	13.878	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	132	ASP	-1	-0.755	-0.834	12.562	1.331	1.331	0.000	0.000	0.000	0.000
71	A	133	SER	0	-0.026	-0.026	15.247	0.049	0.049	0.000	0.000	0.000	0.000
72	A	134	SER	0	-0.097	-0.067	13.890	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	135	LYS	1	0.906	0.947	14.407	-0.424	-0.424	0.000	0.000	0.000	0.000
74	A	136	THR	0	-0.004	-0.023	11.459	0.180	0.180	0.000	0.000	0.000	0.000
75	A	137	GLY	0	-0.035	-0.001	11.234	0.087	0.087	0.000	0.000	0.000	0.000
76	A	138	GLU	-1	-0.840	-0.903	12.126	0.466	0.466	0.000	0.000	0.000	0.000
77	A	139	VAL	0	-0.013	-0.013	14.800	0.030	0.030	0.000	0.000	0.000	0.000
78	A	140	LEU	0	0.023	0.010	18.002	0.008	0.008	0.000	0.000	0.000	0.000
79	A	141	LEU	0	0.061	0.036	12.640	0.002	0.002	0.000	0.000	0.000	0.000
80	A	142	ASP	-1	-0.726	-0.857	16.013	0.783	0.783	0.000	0.000	0.000	0.000
81	A	143	GLU	-1	-0.906	-0.946	17.891	0.335	0.335	0.000	0.000	0.000	0.000
82	A	144	THR	0	-0.019	-0.014	18.906	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	145	LEU	0	0.051	0.020	15.544	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	146	GLN	0	-0.091	-0.038	19.546	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	147	LEU	0	-0.012	0.004	22.709	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	148	MET	0	-0.011	-0.002	19.857	0.009	0.009	0.000	0.000	0.000	0.000
87	A	149	LYS	1	0.906	0.955	21.370	-0.479	-0.479	0.000	0.000	0.000	0.000
88	A	150	ASN	0	-0.135	-0.079	23.009	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	151	ASP	-1	-0.742	-0.821	26.225	0.320	0.320	0.000	0.000	0.000	0.000
90	A	152	GLU	-1	-0.978	-0.968	26.784	0.330	0.330	0.000	0.000	0.000	0.000
91	A	153	PRO	0	0.004	-0.020	25.518	0.019	0.019	0.000	0.000	0.000	0.000
92	A	154	LEU	0	0.039	0.022	25.407	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	155	SER	0	0.000	0.001	24.951	0.043	0.043	0.000	0.000	0.000	0.000
94	A	156	ILE	0	-0.003	0.011	20.936	0.008	0.008	0.000	0.000	0.000	0.000
95	A	157	SER	0	0.018	-0.019	23.699	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	158	ASN	0	-0.016	0.008	26.555	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	159	TRP	0	0.075	0.028	23.393	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	160	ILE	0	-0.024	0.000	22.073	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	161	ASP	-1	-0.783	-0.866	25.120	0.312	0.312	0.000	0.000	0.000	0.000
100	A	162	LEU	0	-0.041	-0.015	27.620	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	163	LEU	0	-0.086	-0.055	22.253	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	164	SER	0	-0.022	-0.037	26.411	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	165	GLY	0	-0.100	-0.046	28.251	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	166	GLU	-1	-0.885	-0.936	30.790	0.238	0.238	0.000	0.000	0.000	0.000
105	A	167	THR	0	-0.017	0.012	32.355	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	168	TRP	0	0.006	0.000	34.405	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	169	ASN	0	-0.031	-0.022	34.802	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	170	LEU	0	0.025	-0.007	36.643	0.004	0.004	0.000	0.000	0.000	0.000
109	A	171	LEU	0	-0.027	-0.013	36.554	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	172	LYS	1	0.890	0.939	30.296	-0.318	-0.318	0.000	0.000	0.000	0.000
111	A	173	ILE	0	0.065	0.049	32.560	0.012	0.012	0.000	0.000	0.000	0.000
112	A	174	ASN	0	-0.068	-0.049	31.010	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	175	TYR	0	-0.029	-0.046	27.745	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	176	GLN	0	-0.002	0.025	27.531	0.015	0.015	0.000	0.000	0.000	0.000
115	A	177	LEU	0	0.027	0.027	22.219	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	178	LYS	1	0.901	0.946	26.407	-0.271	-0.271	0.000	0.000	0.000	0.000
117	A	179	GLN	0	0.008	-0.008	26.461	0.019	0.019	0.000	0.000	0.000	0.000
118	A	180	VAL	0	0.045	0.027	22.495	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	181	ARG	1	0.932	0.963	23.203	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	182	GLU	-1	-0.838	-0.908	24.473	0.190	0.190	0.000	0.000	0.000	0.000
121	A	183	ARG	1	0.794	0.861	21.407	-0.326	-0.326	0.000	0.000	0.000	0.000
122	A	184	LEU	0	0.013	0.019	18.572	0.001	0.001	0.000	0.000	0.000	0.000
123	A	185	ALA	0	0.000	0.009	20.133	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	186	LYS	1	0.842	0.903	19.653	-0.210	-0.210	0.000	0.000	0.000	0.000
125	A	187	GLY	0	0.013	0.015	17.922	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	188	LEU	0	0.066	0.011	17.270	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	189	VAL	0	-0.053	-0.016	19.001	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	190	ASP	-1	-0.921	-0.931	17.983	0.080	0.080	0.000	0.000	0.000	0.000
129	A	191	LYS	1	0.758	0.850	12.266	-0.355	-0.355	0.000	0.000	0.000	0.000
130	A	192	GLY	0	-0.027	-0.007	16.532	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	193	VAL	0	0.019	0.016	17.145	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	194	LEU	0	-0.049	-0.004	19.801	0.002	0.002	0.000	0.000	0.000	0.000
133	A	195	ARG	1	0.842	0.899	23.162	0.027	0.027	0.000	0.000	0.000	0.000
134	A	196	THR	0	-0.003	-0.034	25.774	0.017	0.017	0.000	0.000	0.000	0.000
135	A	197	GLU	-1	-0.840	-0.895	28.466	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	198	MET	0	-0.004	0.015	32.218	0.012	0.012	0.000	0.000	0.000	0.000
137	A	199	LYS	1	0.874	0.944	35.452	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	200	ASN	0	-0.035	-0.037	37.728	0.002	0.002	0.000	0.000	0.000	0.000
139	A	201	PHE	0	-0.021	-0.015	38.266	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	202	PHE	0	-0.021	-0.015	43.260	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	203	LEU	0	-0.017	-0.013	46.551	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	204	PHE	0	-0.010	-0.006	39.531	0.003	0.003	0.000	0.000	0.000	0.000
143	A	205	ASP	-1	-0.798	-0.877	38.943	0.025	0.025	0.000	0.000	0.000	0.000
144	A	206	MET	0	-0.063	-0.024	35.565	0.007	0.007	0.000	0.000	0.000	0.000
145	A	207	ALA	0	0.041	0.001	31.450	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	208	THR	0	-0.086	-0.041	31.382	0.008	0.008	0.000	0.000	0.000	0.000
147	A	209	HIS	0	0.068	0.034	26.032	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	210	PRO	0	-0.063	-0.021	27.251	0.005	0.005	0.000	0.000	0.000	0.000
149	A	211	ILE	0	0.060	0.010	23.665	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	212	ALA	0	-0.085	-0.050	22.686	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	213	ASP	-1	-0.733	-0.819	17.885	-0.231	-0.231	0.000	0.000	0.000	0.000
152	A	214	ALA	0	-0.019	-0.022	20.507	0.019	0.019	0.000	0.000	0.000	0.000
153	A	215	SER	0	-0.082	-0.063	18.313	0.006	0.006	0.000	0.000	0.000	0.000
154	A	216	CYS	0	0.000	0.019	15.112	0.018	0.018	0.000	0.000	0.000	0.000
155	A	217	LYS	1	0.924	0.948	16.766	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	218	GLU	-1	-0.815	-0.881	19.248	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	219	ALA	0	-0.016	0.001	14.644	0.016	0.016	0.000	0.000	0.000	0.000
158	A	220	ILE	0	0.009	0.000	14.668	0.027	0.027	0.000	0.000	0.000	0.000
159	A	221	LYS	1	0.849	0.917	16.415	0.049	0.049	0.000	0.000	0.000	0.000
160	A	222	ARG	1	0.920	0.944	17.027	0.216	0.216	0.000	0.000	0.000	0.000
161	A	223	ARG	1	0.811	0.894	12.306	-0.323	-0.323	0.000	0.000	0.000	0.000
162	A	224	VAL	0	0.078	0.039	16.851	0.020	0.020	0.000	0.000	0.000	0.000
163	A	225	LEU	0	0.008	-0.004	19.506	0.000	0.000	0.000	0.000	0.000	0.000
164	A	226	SER	0	-0.048	-0.011	18.148	0.000	0.000	0.000	0.000	0.000	0.000
165	A	227	VAL	0	0.014	-0.002	17.399	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	228	LEU	0	-0.013	0.009	20.389	0.004	0.004	0.000	0.000	0.000	0.000
167	A	229	VAL	0	-0.030	-0.024	23.798	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	230	SER	0	-0.042	-0.005	22.191	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	231	ARG	1	0.894	0.938	24.780	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	232	ASN	0	-0.022	-0.016	22.292	0.031	0.031	0.000	0.000	0.000	0.000
171	A	233	MET	0	0.019	0.031	15.838	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	234	GLU	-1	-0.915	-0.963	15.888	-0.196	-0.196	0.000	0.000	0.000	0.000
173	A	235	LEU	0	-0.037	-0.008	12.247	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	236	SER	0	-0.030	-0.023	14.166	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	237	TYR	0	0.014	0.011	8.888	0.105	0.105	0.000	0.000	0.000	0.000
176	A	238	ASN	0	-0.034	-0.023	10.264	0.046	0.046	0.000	0.000	0.000	0.000
177	A	239	GLU	-1	-0.837	-0.927	9.538	-0.737	-0.737	0.000	0.000	0.000	0.000
178	A	240	TYR	0	-0.061	-0.058	9.112	-0.140	-0.140	0.000	0.000	0.000	0.000
179	A	241	PHE	0	-0.035	-0.013	7.341	0.075	0.075	0.000	0.000	0.000	0.000
180	A	242	PRO	0	0.066	0.030	4.856	0.064	0.064	0.000	0.000	0.000	0.000
181	A	243	GLU	-1	-0.867	-0.916	5.764	-2.458	-2.458	0.000	0.000	0.000	0.000
182	A	244	THR	0	-0.043	-0.054	2.312	-1.446	-1.691	3.337	-1.096	-1.997	-0.002
183	A	245	THR	0	-0.104	-0.045	2.030	-4.690	-4.559	8.189	-3.953	-4.368	-0.015
184	A	246	SER	0	-0.009	-0.017	1.786	-6.219	-11.436	13.879	-3.535	-5.126	0.025
185	A	247	PHE	0	-0.038	-0.026	3.539	-3.076	-2.855	0.100	-0.059	-0.262	0.003
186	A	248	LYS	1	0.953	1.000	6.786	-1.355	-1.355	0.000	0.000	0.000	0.000
187	A	249	ILE	0	0.037	-0.001	8.328	-0.350	-0.350	0.000	0.000	0.000	0.000
188	A	250	ILE	0	0.038	0.031	10.818	-0.148	-0.148	0.000	0.000	0.000	0.000
189	A	251	ARG	1	0.861	0.900	7.593	-2.184	-2.184	0.000	0.000	0.000	0.000
190	A	252	THR	0	-0.018	-0.009	11.453	-0.271	-0.271	0.000	0.000	0.000	0.000
191	A	253	LEU	0	-0.006	0.004	14.024	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	254	ALA	0	-0.003	-0.009	14.169	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	255	LEU	0	-0.040	-0.008	15.005	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	256	ILE	0	0.010	0.010	16.823	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	257	CYS	0	0.009	0.004	19.463	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	258	GLY	0	0.086	0.039	19.717	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	259	SER	0	-0.078	-0.074	20.010	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	260	TYR	0	-0.090	-0.087	22.361	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	261	GLY	0	0.056	0.042	24.412	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	262	ALA	0	-0.041	-0.036	24.509	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	263	ASN	0	-0.049	-0.009	26.366	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	264	VAL	0	-0.019	-0.015	23.725	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	265	LEU	0	-0.021	-0.004	22.683	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	266	GLU	-1	-0.925	-0.978	25.237	0.114	0.114	0.000	0.000	0.000	0.000
205	A	267	ASN	0	-0.016	-0.003	26.228	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	268	VAL	0	-0.036	-0.017	22.742	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	269	LEU	0	-0.022	-0.006	25.188	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	270	THR	0	0.011	-0.003	28.231	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	271	THR	0	-0.024	-0.019	30.840	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	272	LEU	0	-0.048	-0.004	27.597	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	273	GLU	-1	-0.847	-0.931	31.993	0.050	0.050	0.000	0.000	0.000	0.000
212	A	274	TYR	0	0.018	-0.012	34.134	0.006	0.006	0.000	0.000	0.000	0.000
213	A	275	GLU	-1	-0.789	-0.868	34.212	0.076	0.076	0.000	0.000	0.000	0.000
214	A	276	LYS	1	0.902	0.955	29.326	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	277	ARG	1	0.876	0.942	30.448	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	278	ASP	-1	-0.898	-0.947	30.837	0.125	0.125	0.000	0.000	0.000	0.000
217	A	279	LYS	1	0.843	0.910	29.927	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	280	ALA	0	-0.002	0.002	26.864	0.015	0.015	0.000	0.000	0.000	0.000
219	A	281	ILE	0	0.008	0.002	26.885	0.025	0.025	0.000	0.000	0.000	0.000
220	A	282	SER	0	0.073	0.036	28.305	0.019	0.019	0.000	0.000	0.000	0.000
221	A	283	ARG	1	0.804	0.884	22.763	-0.218	-0.218	0.000	0.000	0.000	0.000
222	A	284	ALA	0	-0.032	-0.034	23.894	0.030	0.030	0.000	0.000	0.000	0.000
223	A	285	GLU	-1	-0.819	-0.889	24.577	0.238	0.238	0.000	0.000	0.000	0.000
224	A	286	GLU	-1	-0.857	-0.887	26.073	0.220	0.220	0.000	0.000	0.000	0.000
225	A	287	ILE	0	-0.013	-0.015	20.072	0.029	0.029	0.000	0.000	0.000	0.000
226	A	288	MET	0	0.003	0.012	22.280	0.065	0.065	0.000	0.000	0.000	0.000
227	A	289	ALA	0	0.021	0.040	23.946	0.026	0.026	0.000	0.000	0.000	0.000
228	A	290	GLN	0	-0.098	-0.058	22.344	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	291	PHE	0	-0.045	-0.040	16.720	0.027	0.027	0.000	0.000	0.000	0.000
230	A	292	SER	0	-0.040	-0.036	20.721	0.056	0.056	0.000	0.000	0.000	0.000
231	A	293	GLN	0	-0.015	-0.008	23.001	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	294	TYR	0	-0.055	-0.037	17.604	0.061	0.061	0.000	0.000	0.000	0.000
233	A	295	PRO	0	-0.028	-0.045	21.065	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	296	PHE	0	0.021	0.009	15.352	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	297	ASP	-1	-0.786	-0.899	20.902	0.277	0.277	0.000	0.000	0.000	0.000
236	A	298	LEU	0	-0.058	-0.021	17.590	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	299	GLU	-1	-0.820	-0.897	21.943	0.265	0.265	0.000	0.000	0.000	0.000
238	A	300	LYS	1	0.836	0.936	25.307	-0.302	-0.302	0.000	0.000	0.000	0.000
239	A	301	GLU	-1	-0.873	-0.921	24.747	0.227	0.227	0.000	0.000	0.000	0.000
240	A	302	THR	0	-0.072	-0.053	25.949	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	303	GLU	-1	-0.898	-0.953	28.371	0.091	0.091	0.000	0.000	0.000	0.000
242	A	304	LEU	0	-0.036	-0.013	28.787	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	305	GLY	0	-0.024	-0.009	29.209	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	306	VAL	0	-0.042	-0.029	24.910	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	307	SER	0	-0.038	-0.015	21.030	0.027	0.027	0.000	0.000	0.000	0.000
246	A	308	VAL	0	0.023	0.007	22.847	0.030	0.030	0.000	0.000	0.000	0.000
247	A	309	ASN	0	0.010	0.008	19.247	0.025	0.025	0.000	0.000	0.000	0.000
248	A	310	LEU	0	-0.008	0.001	17.112	0.021	0.021	0.000	0.000	0.000	0.000
249	A	311	ASN	0	0.059	0.016	17.881	0.089	0.089	0.000	0.000	0.000	0.000
250	A	312	LYS	1	0.770	0.867	17.797	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	313	GLU	-1	-0.841	-0.919	15.025	0.110	0.110	0.000	0.000	0.000	0.000
252	A	314	VAL	0	-0.026	-0.010	13.908	0.103	0.103	0.000	0.000	0.000	0.000
253	A	315	LYS	1	0.827	0.890	14.061	-0.201	-0.201	0.000	0.000	0.000	0.000
254	A	316	GLU	-1	-0.793	-0.882	13.916	0.155	0.155	0.000	0.000	0.000	0.000
255	A	317	GLU	-1	-0.821	-0.904	8.876	1.599	1.599	0.000	0.000	0.000	0.000
256	A	318	ILE	0	-0.052	-0.032	10.101	0.330	0.330	0.000	0.000	0.000	0.000
257	A	319	GLU	-1	-0.967	-0.959	12.571	0.372	0.372	0.000	0.000	0.000	0.000
258	A	320	ASN	0	-0.090	-0.065	8.942	-0.284	-0.284	0.000	0.000	0.000	0.000
259	A	321	ASN	0	-0.011	-0.003	6.054	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	322	PRO	0	0.103	0.062	9.175	0.201	0.201	0.000	0.000	0.000	0.000
261	A	323	GLY	0	-0.016	-0.024	11.858	0.131	0.131	0.000	0.000	0.000	0.000
262	A	324	HIS	1	0.863	0.935	8.972	-2.163	-2.163	0.000	0.000	0.000	0.000
263	A	325	ASP	-1	-0.811	-0.871	12.857	0.816	0.816	0.000	0.000	0.000	0.000
264	A	326	LEU	0	-0.033	-0.010	16.274	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	327	GLN	0	-0.003	-0.010	12.172	0.069	0.069	0.000	0.000	0.000	0.000
266	A	328	LEU	0	0.018	0.005	11.694	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	329	GLU	-1	-0.746	-0.838	14.872	0.517	0.517	0.000	0.000	0.000	0.000
268	A	330	VAL	0	0.015	0.002	16.229	-0.071	-0.071	0.000	0.000	0.000	0.000
269	A	331	ILE	0	-0.013	-0.007	12.082	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	332	ALA	0	0.020	0.019	16.719	-0.083	-0.083	0.000	0.000	0.000	0.000
271	A	333	GLY	0	0.015	-0.003	19.852	-0.074	-0.074	0.000	0.000	0.000	0.000
272	A	334	VAL	0	-0.057	-0.025	18.684	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	335	PHE	0	0.021	-0.008	16.693	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	336	GLU	-1	-0.769	-0.862	21.596	0.364	0.364	0.000	0.000	0.000	0.000
275	A	337	VAL	0	-0.004	-0.006	24.110	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	338	PHE	0	-0.059	-0.028	19.139	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	339	SER	0	0.026	-0.005	24.987	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	340	ARG	1	0.789	0.892	27.595	-0.357	-0.357	0.000	0.000	0.000	0.000
279	A	341	MET	0	-0.037	-0.018	26.567	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	342	ASP	-1	-0.939	-0.945	30.164	0.218	0.218	0.000	0.000	0.000	0.000
281	A	343	MET	0	-0.123	-0.041	33.372	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:63:ASN)