FMO DATABASE

FMODB ID: 85L3Y

Calculation Name: 2ZV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZV6

Chain ID: A

ChEMBL ID:

UniProt ID: P29508

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	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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6098875.764673
FMO2-HF: Nuclear repulsion	5956673.450675
FMO2-HF: Total energy	-142202.313998
FMO2-MP2: Total energy	-142620.523509

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:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-8.557	2.709	7.184	-6.737	-11.715	0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.018

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	LEU	0	-0.039	-0.019	1.906	-2.052	1.839	2.666	-2.647	-3.910	0.006
4	A	5	SER	0	0.022	0.013	2.196	-0.533	1.310	2.103	-1.413	-2.534	0.002
5	A	6	GLU	-1	-0.845	-0.927	3.878	-3.115	-2.500	0.006	-0.189	-0.432	0.000
6	A	7	ALA	0	-0.028	0.035	5.834	0.676	0.676	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.024	-0.030	6.534	0.176	0.176	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.085	-0.080	6.613	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	LYS	1	1.003	0.987	9.312	0.813	0.813	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.060	0.049	11.699	0.053	0.053	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.008	0.023	11.861	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.016	0.047	12.871	0.013	0.013	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.791	-0.853	15.885	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.054	-0.071	16.206	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.017	-0.004	17.581	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.004	-0.028	18.661	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.030	-0.014	21.742	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.048	0.017	19.641	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.847	0.938	23.002	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.893	0.967	25.403	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.052	-0.020	27.518	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	LYN	0	-0.011	-0.019	26.203	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.929	-0.965	27.638	0.074	0.074	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.012	0.001	28.944	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.038	0.022	26.157	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.004	0.024	21.770	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.002	-0.002	17.953	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.014	-0.051	15.697	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.003	-0.012	14.181	0.059	0.059	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.016	0.020	11.413	0.011	0.011	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.039	0.088	7.136	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.003	-0.020	10.864	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.024	0.044	13.945	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.050	-0.084	9.362	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.061	-0.059	11.183	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.009	0.003	12.346	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.005	-0.009	14.944	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.006	0.018	12.979	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	40	MET	0	0.022	0.006	14.008	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.018	0.014	16.552	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.057	-0.040	13.901	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.050	-0.016	15.989	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.008	0.002	18.206	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.003	0.005	20.328	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.901	0.960	20.990	0.064	0.064	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.804	-0.929	22.996	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.011	-0.013	22.426	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.090	0.062	23.307	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.002	-0.017	18.884	0.017	0.017	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.031	-0.026	18.228	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.029	0.025	18.564	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.045	0.022	15.529	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.930	0.974	13.887	0.126	0.126	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.888	1.014	13.842	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.048	-0.016	15.640	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.043	-0.032	11.967	0.024	0.024	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.088	-0.058	11.107	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.086	-0.054	9.431	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	80	ASN	0	-0.008	-0.021	8.365	0.124	0.124	0.000	0.000	0.000	0.000
60	A	81	VAL	0	0.065	0.033	7.362	0.174	0.174	0.000	0.000	0.000	0.000
61	A	82	HIS	0	0.104	0.087	7.821	0.539	0.539	0.000	0.000	0.000	0.000
62	A	83	HIS	0	0.004	0.002	7.582	0.115	0.115	0.000	0.000	0.000	0.000
63	A	84	GLN	0	-0.021	-0.053	3.334	-1.342	-0.377	0.077	-0.392	-0.650	0.004
64	A	85	PHE	0	0.038	0.043	5.186	0.825	0.899	-0.001	0.000	-0.073	0.000
65	A	86	GLN	0	0.030	0.051	7.676	-0.091	-0.091	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.851	0.932	3.139	1.042	1.542	0.040	-0.188	-0.352	0.001
67	A	88	LEU	0	-0.002	-0.004	2.630	-2.117	-0.703	0.323	-0.580	-1.156	0.000
68	A	89	LEU	0	0.024	0.026	6.460	-0.226	-0.226	0.000	0.000	0.000	0.000
69	A	90	THR	0	-0.043	-0.033	9.184	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.935	-0.961	8.627	1.229	1.229	0.000	0.000	0.000	0.000
71	A	92	PHE	0	-0.018	-0.018	8.030	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	93	ASN	0	-0.012	0.002	12.932	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.884	0.964	14.137	-0.840	-0.840	0.000	0.000	0.000	0.000
74	A	95	SER	0	-0.006	-0.017	15.795	0.018	0.018	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.040	-0.020	17.361	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	97	ASP	-1	-0.861	-0.926	20.046	0.355	0.355	0.000	0.000	0.000	0.000
77	A	98	ALA	0	-0.045	-0.016	18.585	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	99	TYR	0	-0.021	-0.033	14.206	0.004	0.004	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.877	-0.939	20.232	0.346	0.346	0.000	0.000	0.000	0.000
80	A	101	LEU	0	-0.008	-0.004	14.783	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.910	0.969	19.274	-0.378	-0.378	0.000	0.000	0.000	0.000
82	A	103	ILE	0	0.014	-0.003	14.476	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	104	ALA	0	0.048	0.042	18.665	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	105	ASN	0	0.020	-0.004	17.143	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	106	LYS	1	0.880	1.017	19.881	-0.212	-0.212	0.000	0.000	0.000	0.000
86	A	107	LEU	0	0.022	0.013	21.659	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	108	PHE	0	0.051	0.019	24.223	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.037	0.000	27.956	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	110	GLU	-1	-0.687	-0.840	30.171	0.079	0.079	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.779	0.896	33.493	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	112	THR	0	-0.081	-0.036	35.055	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	113	TYR	0	-0.012	0.026	31.954	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	114	LEU	0	0.021	0.001	32.923	0.006	0.006	0.000	0.000	0.000	0.000
94	A	115	PHE	0	0.019	-0.028	26.648	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.012	0.010	27.141	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	117	GLN	0	0.014	-0.003	26.237	0.007	0.007	0.000	0.000	0.000	0.000
97	A	118	GLU	-1	-0.895	-0.950	22.396	0.043	0.043	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.005	-0.005	20.260	0.016	0.016	0.000	0.000	0.000	0.000
99	A	120	LEU	0	-0.016	-0.027	21.215	0.030	0.030	0.000	0.000	0.000	0.000
100	A	121	ASP	-1	-0.877	-0.927	21.248	0.122	0.122	0.000	0.000	0.000	0.000
101	A	122	ALA	0	-0.026	-0.012	17.345	0.029	0.029	0.000	0.000	0.000	0.000
102	A	123	ILE	0	0.031	0.029	16.438	0.057	0.057	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.918	0.996	17.044	-0.217	-0.217	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.918	0.965	14.885	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.093	-0.071	11.161	0.003	0.003	0.000	0.000	0.000	0.000
106	A	127	TYR	0	0.000	-0.048	12.191	0.208	0.208	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.012	0.001	12.741	0.090	0.090	0.000	0.000	0.000	0.000
108	A	129	THR	0	-0.063	-0.092	17.038	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	130	SER	0	-0.050	-0.075	19.624	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	131	VAL	0	0.006	0.021	22.573	0.012	0.012	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.946	-0.982	25.396	0.160	0.160	0.000	0.000	0.000	0.000
112	A	133	SER	0	-0.005	0.010	28.799	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.044	-0.031	31.820	0.002	0.002	0.000	0.000	0.000	0.000
114	A	135	ASP	-1	-0.817	-0.928	34.237	0.073	0.073	0.000	0.000	0.000	0.000
115	A	136	PHE	0	-0.006	0.005	30.590	0.002	0.002	0.000	0.000	0.000	0.000
116	A	137	ALA	0	-0.022	-0.035	36.604	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	ASN	0	-0.071	-0.039	39.772	0.000	0.000	0.000	0.000	0.000	0.000
118	A	139	ALA	0	0.074	0.060	40.237	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	140	PRO	0	0.037	0.030	37.751	0.008	0.008	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.897	-0.973	37.490	0.091	0.091	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-1.007	-1.015	38.387	0.102	0.102	0.000	0.000	0.000	0.000
122	A	143	SER	0	0.010	-0.005	34.875	0.009	0.009	0.000	0.000	0.000	0.000
123	A	144	ARG	1	0.873	0.913	33.692	-0.116	-0.116	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.929	0.972	33.241	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.998	1.008	33.037	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	147	ILE	0	0.017	0.010	28.081	0.011	0.011	0.000	0.000	0.000	0.000
127	A	148	ASN	0	-0.022	-0.006	29.291	0.024	0.024	0.000	0.000	0.000	0.000
128	A	149	SER	0	0.078	0.037	30.162	0.011	0.011	0.000	0.000	0.000	0.000
129	A	150	TRP	0	-0.032	-0.005	22.479	0.010	0.010	0.000	0.000	0.000	0.000
130	A	151	VAL	0	0.011	-0.015	25.288	0.020	0.020	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.907	-0.946	26.653	0.199	0.199	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.050	-0.003	28.142	0.018	0.018	0.000	0.000	0.000	0.000
133	A	154	GLN	0	-0.019	-0.011	23.192	0.039	0.039	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.032	-0.052	22.907	0.034	0.034	0.000	0.000	0.000	0.000
135	A	156	ASN	0	-0.054	-0.025	25.031	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	157	GLU	-1	-0.889	-0.940	27.807	0.165	0.165	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.836	0.950	26.371	-0.270	-0.270	0.000	0.000	0.000	0.000
138	A	159	ILE	0	0.007	0.003	23.409	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.873	0.913	27.591	-0.195	-0.195	0.000	0.000	0.000	0.000
140	A	161	ASN	0	-0.061	-0.036	30.839	0.001	0.001	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.048	-0.009	24.929	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	163	ILE	0	0.057	0.040	28.947	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	164	PRO	0	0.020	0.034	31.580	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	165	GLU	-1	-0.901	-0.980	34.998	0.097	0.097	0.000	0.000	0.000	0.000
145	A	166	GLY	0	-0.007	0.005	37.850	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	ASN	0	-0.068	-0.040	32.109	0.007	0.007	0.000	0.000	0.000	0.000
147	A	168	ILE	0	0.026	0.026	31.149	0.000	0.000	0.000	0.000	0.000	0.000
148	A	169	GLY	0	0.033	0.021	34.720	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	170	SER	0	0.048	0.027	36.892	0.004	0.004	0.000	0.000	0.000	0.000
150	A	171	ASN	0	-0.063	-0.020	37.987	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	172	THR	0	-0.031	-0.039	31.747	0.000	0.000	0.000	0.000	0.000	0.000
152	A	173	THR	0	-0.022	-0.024	31.228	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	174	LEU	0	-0.001	-0.014	25.667	0.007	0.007	0.000	0.000	0.000	0.000
154	A	175	VAL	0	0.032	0.014	27.132	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	176	LEU	0	-0.061	-0.012	19.225	0.005	0.005	0.000	0.000	0.000	0.000
156	A	177	VAL	0	0.014	0.010	23.044	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	178	ASN	0	0.055	0.026	16.822	0.046	0.046	0.000	0.000	0.000	0.000
158	A	179	ALA	0	0.039	0.023	20.483	0.004	0.004	0.000	0.000	0.000	0.000
159	A	180	ILE	0	-0.045	-0.022	15.937	0.045	0.045	0.000	0.000	0.000	0.000
160	A	181	TYR	0	0.007	-0.001	20.078	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	182	PHE	0	-0.002	-0.001	16.720	0.046	0.046	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.985	1.006	20.443	-0.317	-0.317	0.000	0.000	0.000	0.000
163	A	184	GLY	0	-0.006	-0.017	20.311	0.005	0.005	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.039	-0.014	21.268	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	186	TRP	0	-0.022	-0.014	19.759	0.038	0.038	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.901	-0.957	21.248	0.358	0.358	0.000	0.000	0.000	0.000
167	A	188	LYS	1	0.868	0.952	22.899	-0.287	-0.287	0.000	0.000	0.000	0.000
168	A	189	LYS	1	0.866	0.952	26.130	-0.189	-0.189	0.000	0.000	0.000	0.000
169	A	190	PHE	0	0.069	0.064	25.772	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	191	ASN	0	-0.017	-0.023	30.425	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	192	LYS	1	0.996	0.981	34.228	-0.159	-0.159	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.955	-0.945	35.513	0.107	0.107	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.882	-0.961	35.150	0.127	0.127	0.000	0.000	0.000	0.000
174	A	195	THR	0	-0.055	-0.055	33.687	0.003	0.003	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.880	0.934	36.188	-0.114	-0.114	0.000	0.000	0.000	0.000
176	A	197	GLU	-1	-0.917	-0.945	37.383	0.111	0.111	0.000	0.000	0.000	0.000
177	A	198	GLU	-1	-0.884	-0.935	35.534	0.106	0.106	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.877	0.934	37.742	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	200	PHE	0	0.007	0.003	29.149	0.001	0.001	0.000	0.000	0.000	0.000
180	A	201	TRP	0	-0.001	-0.013	34.403	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	202	PRO	0	-0.029	0.001	32.620	0.002	0.002	0.000	0.000	0.000	0.000
182	A	203	ASN	0	0.090	0.042	32.920	0.000	0.000	0.000	0.000	0.000	0.000
183	A	204	LYS	1	0.980	0.972	35.592	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	205	ASN	0	-0.031	-0.011	38.135	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	206	THR	0	-0.058	-0.030	38.818	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	207	TYR	0	0.001	-0.013	37.639	0.003	0.003	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.897	0.939	35.868	-0.106	-0.106	0.000	0.000	0.000	0.000
188	A	209	SER	0	0.003	0.016	36.832	0.004	0.004	0.000	0.000	0.000	0.000
189	A	210	ILE	0	-0.024	-0.006	32.339	0.006	0.006	0.000	0.000	0.000	0.000
190	A	211	GLN	0	0.007	-0.003	34.515	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	212	MET	0	-0.020	0.003	31.444	0.017	0.017	0.000	0.000	0.000	0.000
192	A	213	MET	0	-0.056	-0.020	27.069	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	214	ARG	1	0.921	0.989	30.999	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	215	GLN	0	-0.048	-0.036	26.748	0.013	0.013	0.000	0.000	0.000	0.000
195	A	216	TYR	0	0.005	-0.018	29.648	0.004	0.004	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.095	-0.052	26.683	0.000	0.000	0.000	0.000	0.000	0.000
197	A	218	SER	0	-0.012	0.017	26.050	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.016	0.002	22.010	0.028	0.028	0.000	0.000	0.000	0.000
199	A	220	HIS	0	0.065	0.029	18.442	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	221	PHE	0	0.049	0.024	19.857	0.015	0.015	0.000	0.000	0.000	0.000
201	A	222	ALA	0	0.086	0.037	19.676	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	223	SER	0	-0.075	-0.021	21.727	0.004	0.004	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.028	-0.003	19.528	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	225	GLU	-1	-0.896	-0.943	23.649	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	226	ASP	-1	-0.852	-0.908	23.369	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	227	VAL	0	-0.133	-0.062	22.364	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	228	GLN	0	-0.021	-0.019	25.131	0.002	0.002	0.000	0.000	0.000	0.000
208	A	229	ALA	0	0.001	-0.007	23.533	0.008	0.008	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.888	0.974	23.741	-0.113	-0.113	0.000	0.000	0.000	0.000
210	A	231	VAL	0	0.041	0.004	17.231	0.014	0.014	0.000	0.000	0.000	0.000
211	A	232	LEU	0	-0.004	0.013	20.422	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	233	GLU	-1	-0.849	-0.953	15.596	0.548	0.548	0.000	0.000	0.000	0.000
213	A	234	ILE	0	-0.013	0.003	18.413	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	235	PRO	0	0.005	-0.016	17.475	0.052	0.052	0.000	0.000	0.000	0.000
215	A	236	TYR	0	0.005	0.028	16.994	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	237	LYS	1	0.939	0.963	19.265	-0.331	-0.331	0.000	0.000	0.000	0.000
217	A	238	GLY	0	0.018	0.013	18.657	0.031	0.031	0.000	0.000	0.000	0.000
218	A	239	LYS	1	0.914	0.969	16.451	-0.434	-0.434	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.954	-0.991	12.480	0.885	0.885	0.000	0.000	0.000	0.000
220	A	241	LEU	0	-0.012	-0.005	11.539	0.324	0.324	0.000	0.000	0.000	0.000
221	A	242	SER	0	0.020	0.051	13.171	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	243	MET	0	-0.070	-0.023	13.839	0.070	0.070	0.000	0.000	0.000	0.000
223	A	244	ILE	0	-0.027	-0.003	13.002	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	245	VAL	0	0.007	-0.011	16.403	0.002	0.002	0.000	0.000	0.000	0.000
225	A	246	LEU	0	-0.006	-0.013	17.376	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	247	LEU	0	-0.004	-0.001	20.854	0.002	0.002	0.000	0.000	0.000	0.000
227	A	248	PRO	0	-0.003	0.010	24.616	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	249	ASN	0	0.022	0.008	26.609	0.012	0.012	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.894	-0.948	29.581	0.054	0.054	0.000	0.000	0.000	0.000
230	A	251	ILE	0	-0.017	-0.019	30.773	0.003	0.003	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.887	-0.950	30.804	0.072	0.072	0.000	0.000	0.000	0.000
232	A	253	GLY	0	0.006	0.011	29.450	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	254	LEU	0	0.003	-0.023	24.503	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	255	GLN	0	0.014	0.056	25.308	0.004	0.004	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.976	0.993	26.154	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	257	LEU	0	0.030	-0.016	21.166	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	258	GLU	-1	-0.837	-0.926	21.548	0.095	0.095	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.951	-0.998	21.721	0.018	0.018	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.866	0.946	22.299	0.018	0.018	0.000	0.000	0.000	0.000
240	A	261	LEU	0	-0.001	0.001	16.477	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	262	THR	0	-0.020	-0.003	16.464	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	263	ALA	0	0.115	0.015	11.190	0.025	0.025	0.000	0.000	0.000	0.000
243	A	264	GLU	-1	-0.921	-0.970	12.307	-0.548	-0.548	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.831	0.953	13.261	0.118	0.118	0.000	0.000	0.000	0.000
245	A	266	LEU	0	0.040	0.029	11.145	0.037	0.037	0.000	0.000	0.000	0.000
246	A	267	MET	0	-0.053	-0.005	6.499	0.162	0.162	0.000	0.000	0.000	0.000
247	A	268	GLU	-1	-0.885	-0.936	10.312	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	269	TRP	0	0.057	0.008	13.645	0.073	0.073	0.000	0.000	0.000	0.000
249	A	270	THR	0	-0.067	-0.038	12.378	0.054	0.054	0.000	0.000	0.000	0.000
250	A	271	SER	0	-0.042	-0.016	11.222	0.158	0.158	0.000	0.000	0.000	0.000
251	A	272	LEU	0	-0.014	-0.042	12.504	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	273	GLN	0	-0.045	-0.009	12.197	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	274	ASN	0	-0.075	-0.032	15.143	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	275	MET	0	-0.029	0.005	16.753	0.010	0.010	0.000	0.000	0.000	0.000
255	A	276	ARG	1	0.917	0.936	18.994	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	277	GLU	-1	-0.934	-0.976	22.048	0.210	0.210	0.000	0.000	0.000	0.000
257	A	278	THR	0	0.002	0.009	23.302	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.902	0.944	26.427	-0.113	-0.113	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.017	-0.014	25.665	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	281	ASP	-1	-0.832	-0.917	28.655	0.138	0.138	0.000	0.000	0.000	0.000
261	A	282	LEU	0	-0.049	-0.017	24.420	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	283	HIS	0	-0.020	-0.014	28.582	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	LEU	0	0.038	0.014	23.385	0.001	0.001	0.000	0.000	0.000	0.000
264	A	285	PRO	0	0.039	0.031	27.019	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.899	0.928	28.077	-0.184	-0.184	0.000	0.000	0.000	0.000
266	A	287	PHE	0	-0.019	-0.002	22.997	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	288	LYS	1	0.938	0.955	26.081	-0.200	-0.200	0.000	0.000	0.000	0.000
268	A	289	VAL	0	-0.059	-0.011	23.418	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	290	GLU	-1	-0.908	-0.965	24.585	0.284	0.284	0.000	0.000	0.000	0.000
270	A	291	GLU	-1	-0.878	-0.919	23.647	0.177	0.177	0.000	0.000	0.000	0.000
271	A	292	SER	0	-0.033	-0.026	24.052	0.028	0.028	0.000	0.000	0.000	0.000
272	A	293	TYR	0	-0.033	-0.033	21.848	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	294	ASP	-1	-0.791	-0.898	25.010	0.167	0.167	0.000	0.000	0.000	0.000
274	A	295	LEU	0	-0.034	-0.023	19.699	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	296	LYS	1	0.990	1.019	23.749	-0.100	-0.100	0.000	0.000	0.000	0.000
276	A	297	ASP	-1	-0.840	-0.921	25.916	0.077	0.077	0.000	0.000	0.000	0.000
277	A	298	THR	0	0.022	0.012	22.189	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	299	LEU	0	0.046	0.010	18.918	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	300	ARG	1	0.897	0.937	22.637	-0.085	-0.085	0.000	0.000	0.000	0.000
280	A	301	THR	0	-0.069	0.001	25.125	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	302	MET	0	-0.064	-0.004	19.281	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	303	GLY	0	-0.078	-0.080	21.387	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	304	MET	0	-0.040	-0.024	19.829	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	305	VAL	0	0.025	-0.003	22.873	0.017	0.017	0.000	0.000	0.000	0.000
285	A	306	ASP	-1	-0.835	-0.896	25.639	0.005	0.005	0.000	0.000	0.000	0.000
286	A	307	ILE	0	0.017	-0.018	22.516	0.006	0.006	0.000	0.000	0.000	0.000
287	A	308	PHE	0	-0.056	-0.036	23.544	0.011	0.011	0.000	0.000	0.000	0.000
288	A	309	ASN	0	0.036	0.006	28.700	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	310	GLY	0	0.053	0.011	30.960	0.001	0.001	0.000	0.000	0.000	0.000
290	A	311	ASP	-1	-0.921	-0.949	30.296	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	312	ALA	0	-0.164	-0.060	27.481	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	313	ASP	-1	-0.853	-0.935	26.324	0.006	0.006	0.000	0.000	0.000	0.000
293	A	314	LEU	0	-0.019	-0.041	23.675	0.002	0.002	0.000	0.000	0.000	0.000
294	A	315	SER	0	0.059	0.012	26.030	0.006	0.006	0.000	0.000	0.000	0.000
295	A	316	GLY	0	-0.097	-0.016	23.962	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	317	MET	0	-0.049	-0.021	22.527	0.003	0.003	0.000	0.000	0.000	0.000
297	A	318	THR	0	0.009	0.013	25.935	0.002	0.002	0.000	0.000	0.000	0.000
298	A	319	GLY	0	-0.010	0.010	28.617	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	320	SER	0	-0.053	-0.013	30.254	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	321	ARG	1	0.970	0.995	30.039	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	322	GLY	0	0.041	0.013	31.629	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	323	LEU	0	-0.037	0.001	28.235	0.005	0.005	0.000	0.000	0.000	0.000
303	A	324	VAL	0	0.019	0.009	29.034	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	325	LEU	0	-0.010	0.023	23.062	0.006	0.006	0.000	0.000	0.000	0.000
305	A	326	SER	0	-0.032	-0.018	27.331	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	327	GLY	0	0.058	0.029	27.616	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	328	VAL	0	-0.053	-0.035	21.257	0.008	0.008	0.000	0.000	0.000	0.000
308	A	329	LEU	0	0.025	0.024	24.514	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	330	HIS	0	-0.008	-0.004	17.238	0.021	0.021	0.000	0.000	0.000	0.000
310	A	331	LYS	1	0.932	0.975	21.738	-0.258	-0.258	0.000	0.000	0.000	0.000
311	A	332	ALA	0	0.018	0.022	19.596	0.034	0.034	0.000	0.000	0.000	0.000
312	A	333	PHE	0	0.009	-0.009	21.395	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	334	VAL	0	-0.008	0.008	20.054	0.023	0.023	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.864	-0.964	22.405	0.226	0.226	0.000	0.000	0.000	0.000
315	A	336	VAL	0	-0.020	0.004	22.880	0.027	0.027	0.000	0.000	0.000	0.000
316	A	337	THR	0	0.005	0.022	25.248	-0.039	-0.039	0.000	0.000	0.000	0.000
317	A	338	GLU	-1	-0.760	-0.937	26.811	0.196	0.196	0.000	0.000	0.000	0.000
318	A	339	GLU	-1	-1.002	-1.032	28.079	0.260	0.260	0.000	0.000	0.000	0.000
319	A	340	GLY	0	0.049	0.041	26.305	0.016	0.016	0.000	0.000	0.000	0.000
320	A	360	ASN	0	-0.025	0.008	31.766	0.005	0.005	0.000	0.000	0.000	0.000
321	A	361	GLU	-1	-0.854	-0.906	28.389	0.084	0.084	0.000	0.000	0.000	0.000
322	A	362	GLU	-1	-0.870	-0.938	29.757	0.123	0.123	0.000	0.000	0.000	0.000
323	A	363	PHE	0	-0.064	-0.062	22.683	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	364	HIS	1	0.931	0.962	27.957	-0.104	-0.104	0.000	0.000	0.000	0.000
325	A	365	CYS	0	-0.013	0.013	25.415	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	366	ASN	0	0.050	0.031	28.957	0.009	0.009	0.000	0.000	0.000	0.000
327	A	367	HIS	0	-0.025	0.005	28.927	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	368	PRO	0	-0.004	-0.013	28.219	0.014	0.014	0.000	0.000	0.000	0.000
329	A	369	PHE	0	-0.008	0.000	22.420	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	370	LEU	0	-0.001	0.034	18.965	0.011	0.011	0.000	0.000	0.000	0.000
331	A	371	PHE	0	-0.004	-0.004	18.536	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	372	PHE	0	0.019	-0.012	11.131	0.010	0.010	0.000	0.000	0.000	0.000
333	A	373	ILE	0	0.047	0.039	13.921	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	374	ARG	1	0.928	0.993	8.692	-0.689	-0.689	0.000	0.000	0.000	0.000
335	A	375	GLN	0	0.147	0.134	6.229	0.936	0.936	0.000	0.000	0.000	0.000
336	A	376	ASN	0	-0.066	-0.069	7.408	0.546	0.546	0.000	0.000	0.000	0.000
337	A	377	LYS	1	0.949	0.985	7.815	-1.073	-1.073	0.000	0.000	0.000	0.000
338	A	378	THR	0	-0.031	-0.081	2.739	-2.572	-1.541	1.943	-0.971	-2.004	0.008
339	A	379	ASN	0	-0.019	-0.023	3.375	-1.571	-0.800	0.028	-0.319	-0.481	-0.002
340	A	380	SER	0	0.022	0.005	3.975	0.154	0.316	-0.001	-0.038	-0.123	0.000
341	A	381	ILE	0	-0.032	-0.002	6.033	-0.067	-0.067	0.000	0.000	0.000	0.000
342	A	382	LEU	0	0.027	-0.002	9.510	0.114	0.114	0.000	0.000	0.000	0.000
343	A	383	PHE	0	-0.015	-0.015	11.525	-0.123	-0.123	0.000	0.000	0.000	0.000
344	A	384	TYR	0	0.066	0.015	14.093	0.015	0.015	0.000	0.000	0.000	0.000
345	A	385	GLY	0	0.026	0.011	16.379	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	386	ARG	1	0.783	0.899	19.999	-0.134	-0.134	0.000	0.000	0.000	0.000
347	A	387	PHE	0	-0.018	-0.017	22.810	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	SER	0	0.041	0.001	25.598	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	389	SER	0	-0.079	-0.045	29.033	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	390	PRO	0	0.022	0.020	30.686	-0.010	-0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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