FMO DATABASE

FMODB ID: JL9V9

Calculation Name: 2NZI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NZI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	292
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3222391.403342
FMO2-HF: Nuclear repulsion	3110118.03227
FMO2-HF: Total energy	-112273.371072
FMO2-MP2: Total energy	-112605.799522

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:-1:ALA)

Summations of interaction energy for fragment #1(A:-1:ALA)

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.
-5.888	-2.431	0.763	-2.113	-2.108	0.003

Interaction energy analysis for fragmet #1(A:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	ALA	0	0.090	0.043	3.853	-0.637	0.868	-0.018	-0.894	-0.593	0.002
4	A	2	PRO	0	-0.072	-0.011	6.763	0.471	0.471	0.000	0.000	0.000	0.000
5	A	3	HIS	0	0.017	-0.003	9.715	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	4	PHE	0	0.047	0.020	12.053	0.121	0.121	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.926	0.968	12.817	-0.484	-0.484	0.000	0.000	0.000	0.000
8	A	6	GLU	-1	-0.871	-0.942	15.054	0.227	0.227	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.896	-0.960	18.731	0.069	0.069	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.053	-0.014	20.639	0.014	0.014	0.000	0.000	0.000	0.000
11	A	9	ARG	1	0.955	0.979	23.654	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	10	ASN	0	0.077	0.028	26.806	0.001	0.001	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.055	-0.028	30.040	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	ASN	0	0.010	0.005	32.888	0.000	0.000	0.000	0.000	0.000	0.000
15	A	13	VAL	0	-0.024	-0.013	35.214	0.005	0.005	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.972	0.980	38.072	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	15	TYR	0	0.057	-0.004	41.019	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	GLN	0	-0.041	-0.018	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.002	0.025	39.095	0.003	0.003	0.000	0.000	0.000	0.000
20	A	18	ASN	0	0.014	0.008	35.048	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.034	0.031	32.594	0.002	0.002	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.024	-0.026	28.198	0.002	0.002	0.000	0.000	0.000	0.000
23	A	21	LEU	0	0.009	0.018	26.118	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	22	VAL	0	-0.016	-0.006	22.122	0.011	0.011	0.000	0.000	0.000	0.000
25	A	23	CYS	0	-0.007	0.021	19.273	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.841	0.925	14.739	-0.381	-0.381	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.004	-0.009	12.218	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.053	-0.038	9.003	0.226	0.226	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.053	0.028	6.454	-0.372	-0.372	0.000	0.000	0.000	0.000
30	A	28	HIS	0	-0.098	-0.020	3.103	-0.983	0.233	0.647	-0.679	-1.185	0.005
31	A	29	PRO	0	0.089	0.015	3.062	-2.445	-1.709	0.134	-0.540	-0.330	-0.004
32	A	30	LYS	1	0.861	0.900	5.615	-0.918	-0.918	0.000	0.000	0.000	0.000
33	A	31	PRO	0	-0.044	-0.009	8.667	-0.229	-0.229	0.000	0.000	0.000	0.000
34	A	32	ILE	0	-0.009	0.009	10.566	0.037	0.037	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.030	-0.027	13.862	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.834	0.908	16.702	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	35	TRP	0	0.059	0.012	20.166	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	36	TYR	0	-0.068	-0.027	21.014	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.847	0.911	26.046	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	38	GLN	0	-0.018	-0.013	29.665	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	39	GLY	0	0.015	0.005	27.241	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.939	0.986	27.390	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.806	-0.884	23.014	0.024	0.024	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.050	-0.031	26.021	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	43	ILE	0	0.001	0.000	26.206	0.005	0.005	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.060	-0.041	27.403	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.714	-0.855	29.193	0.055	0.055	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.086	-0.045	31.646	0.001	0.001	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.066	-0.020	32.578	0.001	0.001	0.000	0.000	0.000	0.000
50	A	48	LYS	1	0.798	0.897	35.017	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.007	0.003	30.027	0.001	0.001	0.000	0.000	0.000	0.000
52	A	50	ARG	1	0.980	0.997	28.789	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	51	ILE	0	0.008	0.006	22.976	0.003	0.003	0.000	0.000	0.000	0.000
54	A	52	GLN	0	-0.018	-0.012	23.942	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	53	GLU	-1	-0.814	-0.875	17.408	0.384	0.384	0.000	0.000	0.000	0.000
56	A	54	PHE	0	-0.006	-0.004	19.672	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.972	0.987	17.352	-0.298	-0.298	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.017	-0.024	14.780	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.046	0.023	13.800	0.014	0.014	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.045	-0.001	14.706	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	59	HIS	0	0.037	0.011	15.551	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.012	-0.037	20.122	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.006	0.015	23.773	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.016	-0.008	26.422	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.007	-0.001	30.083	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.003	-0.010	32.933	0.000	0.000	0.000	0.000	0.000	0.000
67	A	65	SER	0	0.002	-0.014	36.218	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.025	-0.013	35.775	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.037	-0.015	38.534	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.884	-0.961	39.785	0.020	0.020	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.819	-0.877	38.694	0.020	0.020	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.790	-0.881	35.569	0.038	0.038	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.003	0.007	35.150	0.004	0.004	0.000	0.000	0.000	0.000
74	A	72	THR	0	0.023	0.004	34.322	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.005	0.003	28.907	0.004	0.004	0.000	0.000	0.000	0.000
76	A	74	TYR	0	-0.045	-0.039	27.397	0.000	0.000	0.000	0.000	0.000	0.000
77	A	75	GLN	0	0.014	0.001	23.726	0.003	0.003	0.000	0.000	0.000	0.000
78	A	76	VAL	0	0.004	0.019	19.161	0.007	0.007	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.932	0.954	16.946	0.085	0.085	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.051	0.031	13.182	0.036	0.036	0.000	0.000	0.000	0.000
81	A	79	THR	0	-0.074	-0.039	11.938	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	80	ASN	0	0.005	-0.009	5.429	-0.322	-0.322	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.028	0.001	6.995	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.022	0.029	6.490	-0.084	-0.084	0.000	0.000	0.000	0.000
85	A	83	GLY	0	0.014	-0.004	7.435	0.051	0.051	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.024	-0.032	10.115	0.119	0.119	0.000	0.000	0.000	0.000
87	A	85	VAL	0	0.026	0.044	13.143	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.003	-0.029	15.256	0.024	0.024	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.011	0.014	18.722	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.010	-0.019	21.590	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.003	0.002	25.303	0.006	0.006	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.037	-0.037	28.087	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.058	-0.014	31.828	0.006	0.006	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.819	-0.889	33.973	0.020	0.020	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.042	-0.021	37.596	0.004	0.004	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.861	-0.921	40.186	0.026	0.026	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.099	-0.050	42.466	0.003	0.003	0.000	0.000	0.000	0.000
98	A	96	PRO	0	0.039	0.046	45.328	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	ALA	0	0.001	-0.015	48.242	0.001	0.001	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.882	0.942	51.738	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.014	0.002	53.667	0.000	0.000	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.067	-0.053	52.596	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	LEU	0	0.017	0.018	57.942	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.052	0.022	61.232	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	LYS	1	1.025	1.006	63.094	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	104	THR	0	-0.084	-0.054	64.262	0.000	0.000	0.000	0.000	0.000	0.000
107	A	105	LEU	0	-0.001	-0.019	66.003	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.931	-0.932	61.014	0.025	0.025	0.000	0.000	0.000	0.000
109	A	107	GLY	0	-0.015	0.000	65.098	0.000	0.000	0.000	0.000	0.000	0.000
110	A	108	MET	0	-0.001	-0.005	68.052	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.057	-0.034	70.121	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	110	ALA	0	0.020	0.026	71.563	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.030	-0.014	71.971	0.000	0.000	0.000	0.000	0.000	0.000
114	A	112	HIS	0	-0.020	-0.015	74.343	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.008	0.000	77.193	0.000	0.000	0.000	0.000	0.000	0.000
116	A	114	LEU	0	0.013	0.008	79.018	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.899	0.924	82.312	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.023	-0.012	83.200	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.913	-0.949	79.799	0.011	0.011	0.000	0.000	0.000	0.000
120	A	118	VAL	0	-0.039	0.001	75.372	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	VAL	0	-0.013	-0.002	73.219	0.001	0.001	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.012	-0.022	69.582	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	ILE	0	0.007	0.021	67.290	0.001	0.001	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.879	0.947	61.294	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	123	ILE	0	0.001	-0.015	61.331	0.001	0.001	0.000	0.000	0.000	0.000
126	A	124	PRO	0	-0.004	0.005	57.292	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	125	PHE	0	0.009	0.007	54.252	0.000	0.000	0.000	0.000	0.000	0.000
128	A	126	SER	0	-0.050	-0.018	50.297	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	GLY	0	0.063	0.021	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	LYS	1	0.772	0.901	45.247	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	129	PRO	0	0.170	0.042	45.411	0.002	0.002	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.840	-0.878	47.570	0.021	0.021	0.000	0.000	0.000	0.000
133	A	131	PRO	0	-0.052	-0.029	51.009	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.007	0.018	53.501	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	ILE	0	0.002	-0.013	56.442	0.001	0.001	0.000	0.000	0.000	0.000
136	A	134	THR	0	-0.065	-0.030	59.619	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	TRP	0	0.038	0.007	62.767	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	GLN	0	0.043	0.034	65.354	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.853	0.947	68.759	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	138	GLY	0	-0.009	0.004	71.721	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	139	GLN	0	-0.077	-0.042	70.310	0.000	0.000	0.000	0.000	0.000	0.000
142	A	140	ASP	-1	-0.874	-0.937	71.382	0.007	0.007	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.047	-0.020	65.589	0.001	0.001	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.005	0.003	68.792	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.912	-0.938	68.728	0.007	0.007	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.022	-0.025	68.245	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	ASN	0	-0.008	-0.025	70.349	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.014	0.021	73.926	0.000	0.000	0.000	0.000	0.000	0.000
149	A	147	HIS	0	-0.091	-0.049	76.639	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	TYR	0	0.021	0.003	72.136	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	GLN	0	0.035	0.019	69.477	0.000	0.000	0.000	0.000	0.000	0.000
152	A	150	VAL	0	-0.017	-0.012	65.130	0.001	0.001	0.000	0.000	0.000	0.000
153	A	151	ILE	0	-0.004	0.011	63.038	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.012	0.024	58.895	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	THR	0	0.025	0.026	57.858	0.000	0.000	0.000	0.000	0.000	0.000
156	A	154	ARG	1	0.872	0.902	50.290	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	155	SER	0	-0.014	-0.011	53.584	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	PHE	0	0.039	0.024	55.363	0.001	0.001	0.000	0.000	0.000	0.000
159	A	157	THR	0	0.006	-0.009	58.963	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	SER	0	-0.044	-0.047	61.996	0.001	0.001	0.000	0.000	0.000	0.000
161	A	159	LEU	0	0.026	0.050	65.688	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	160	VAL	0	-0.022	-0.027	68.831	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	PHE	0	0.044	0.022	71.609	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	PRO	0	-0.006	-0.024	73.936	0.000	0.000	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.053	-0.036	76.335	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.018	0.033	78.995	0.000	0.000	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.070	-0.031	78.127	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.772	-0.891	80.051	0.007	0.007	0.000	0.000	0.000	0.000
169	A	167	ARG	1	0.835	0.862	81.619	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	168	LYS	1	0.850	0.928	81.058	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	169	ASP	-1	-0.784	-0.888	77.651	0.009	0.009	0.000	0.000	0.000	0.000
172	A	170	ALA	0	0.020	0.037	77.261	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.000	-0.009	76.268	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	PHE	0	-0.003	-0.001	71.610	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.004	-0.026	69.506	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	VAL	0	-0.031	-0.026	64.600	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	VAL	0	0.002	0.008	61.688	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	CYM	-1	-0.793	-0.837	59.860	0.016	0.016	0.000	0.000	0.000	0.000
179	A	177	ALA	0	0.029	0.017	55.852	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.813	0.824	54.174	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	179	ASN	0	0.008	-0.016	48.481	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.954	0.964	46.375	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	181	PHE	0	0.003	0.013	43.207	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	GLY	0	0.015	0.012	47.248	0.002	0.002	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.024	-0.017	50.568	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	ASP	-1	-0.796	-0.883	54.332	0.024	0.024	0.000	0.000	0.000	0.000
187	A	185	GLN	0	0.039	0.025	56.611	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.826	0.892	58.165	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	187	THR	0	0.022	0.017	63.016	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	188	VAL	0	-0.014	0.005	66.293	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.887	-0.950	68.796	0.013	0.013	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.049	-0.024	72.515	0.000	0.000	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.863	-0.939	75.080	0.011	0.011	0.000	0.000	0.000	0.000
194	A	192	VAL	0	-0.013	-0.004	78.656	0.000	0.000	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.041	-0.011	81.358	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	ASP	-1	-0.787	-0.870	84.814	0.009	0.009	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.038	0.029	87.041	0.000	0.000	0.000	0.000	0.000	0.000
198	A	196	PRO	0	-0.023	-0.012	88.943	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.844	-0.910	91.919	0.008	0.008	0.000	0.000	0.000	0.000
200	A	198	PRO	0	-0.024	-0.030	95.478	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.031	0.004	96.708	0.000	0.000	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.905	0.927	99.178	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.028	0.012	102.949	0.000	0.000	0.000	0.000	0.000	0.000
204	A	202	VAL	0	-0.001	0.001	102.995	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.944	0.970	105.681	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	204	VAL	0	-0.004	-0.002	107.781	0.000	0.000	0.000	0.000	0.000	0.000
207	A	205	SER	0	-0.052	-0.031	109.225	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.865	-0.951	109.919	0.009	0.009	0.000	0.000	0.000	0.000
209	A	207	VAL	0	-0.068	-0.016	111.246	0.000	0.000	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.042	0.032	110.981	0.000	0.000	0.000	0.000	0.000	0.000
211	A	209	ARG	1	0.841	0.891	111.908	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	210	ASP	-1	-0.858	-0.911	107.595	0.010	0.010	0.000	0.000	0.000	0.000
213	A	211	SER	0	0.014	0.013	106.768	0.000	0.000	0.000	0.000	0.000	0.000
214	A	212	VAL	0	-0.014	-0.023	106.255	0.000	0.000	0.000	0.000	0.000	0.000
215	A	213	ASN	0	0.018	0.038	105.779	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.012	-0.015	102.482	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	THR	0	-0.012	-0.014	103.663	0.000	0.000	0.000	0.000	0.000	0.000
218	A	216	TRP	0	-0.042	0.013	97.767	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	THR	0	-0.032	-0.022	101.853	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	GLU	-1	-0.841	-0.931	96.922	0.009	0.009	0.000	0.000	0.000	0.000
221	A	219	PRO	0	-0.001	0.012	95.342	0.000	0.000	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.088	-0.026	98.289	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	SER	0	-0.001	-0.011	93.693	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	ASP	-1	-0.801	-0.929	90.448	0.010	0.010	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.052	0.029	89.972	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.006	0.003	87.006	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	SER	0	0.035	0.040	84.291	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.940	0.971	86.155	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	227	ILE	0	0.006	-0.003	87.604	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	THR	0	-0.068	-0.048	85.783	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	ASN	0	-0.108	-0.070	88.128	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.024	0.018	91.039	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	ILE	0	-0.013	-0.019	90.065	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	VAL	0	0.022	0.011	94.315	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.785	-0.886	95.511	0.011	0.011	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.964	0.990	99.133	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	235	CYS	0	0.012	0.003	101.912	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	ALA	0	0.003	0.008	104.472	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	THR	0	0.017	0.013	107.506	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	THR	0	-0.027	0.003	109.425	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	ALA	0	-0.028	-0.026	106.541	0.000	0.000	0.000	0.000	0.000	0.000
242	A	240	GLU	-1	-0.877	-0.939	104.745	0.008	0.008	0.000	0.000	0.000	0.000
243	A	241	ARG	1	0.939	0.952	97.391	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	242	TRP	0	-0.013	0.011	99.226	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	LEU	0	-0.043	-0.024	97.445	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.873	0.935	90.514	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	245	VAL	0	-0.031	-0.027	95.830	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	0.017	0.013	94.593	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLN	0	-0.033	-0.014	88.588	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	ALA	0	0.005	0.017	93.758	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	ARG	1	0.967	0.982	86.612	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	250	GLU	-1	-0.809	-0.898	93.454	0.011	0.011	0.000	0.000	0.000	0.000
253	A	251	THR	0	-0.046	-0.007	97.029	0.000	0.000	0.000	0.000	0.000	0.000
254	A	252	ARG	1	0.882	0.906	98.619	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	253	TYR	0	-0.015	-0.009	97.057	0.000	0.000	0.000	0.000	0.000	0.000
256	A	254	THR	0	0.021	0.011	100.988	0.000	0.000	0.000	0.000	0.000	0.000
257	A	255	VAL	0	-0.061	-0.019	101.523	0.000	0.000	0.000	0.000	0.000	0.000
258	A	256	ILE	0	0.051	0.005	100.218	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	ASN	0	-0.037	-0.021	101.742	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	LEU	0	-0.072	-0.024	104.131	0.000	0.000	0.000	0.000	0.000	0.000
261	A	259	PHE	0	0.019	-0.017	105.987	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	GLY	0	0.094	0.048	109.342	0.000	0.000	0.000	0.000	0.000	0.000
263	A	261	LYS	1	0.858	0.944	112.650	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	262	THR	0	-0.027	-0.027	110.141	0.000	0.000	0.000	0.000	0.000	0.000
265	A	263	SER	0	-0.002	-0.006	112.804	0.000	0.000	0.000	0.000	0.000	0.000
266	A	264	TYR	0	-0.016	-0.005	106.476	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	GLN	0	0.019	0.007	107.034	0.000	0.000	0.000	0.000	0.000	0.000
268	A	266	PHE	0	0.012	-0.009	103.641	0.000	0.000	0.000	0.000	0.000	0.000
269	A	267	ARG	1	0.930	0.975	98.291	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.023	-0.024	97.709	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	ILE	0	0.010	0.002	92.924	0.000	0.000	0.000	0.000	0.000	0.000
272	A	270	ALA	0	0.024	0.025	93.840	0.000	0.000	0.000	0.000	0.000	0.000
273	A	271	GLU	-1	-0.821	-0.905	86.727	0.012	0.012	0.000	0.000	0.000	0.000
274	A	272	ASN	0	0.027	0.015	86.731	0.000	0.000	0.000	0.000	0.000	0.000
275	A	273	LYS	1	0.934	0.970	77.375	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	274	PHE	0	-0.004	-0.009	81.022	0.000	0.000	0.000	0.000	0.000	0.000
277	A	275	GLY	0	0.019	0.024	83.856	0.000	0.000	0.000	0.000	0.000	0.000
278	A	276	LEU	0	-0.041	-0.029	86.150	0.000	0.000	0.000	0.000	0.000	0.000
279	A	277	SER	0	0.069	0.016	89.760	0.000	0.000	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.913	0.954	92.814	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	279	PRO	0	0.001	-0.021	95.621	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	SER	0	0.018	0.033	98.170	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.915	-0.956	101.108	0.008	0.008	0.000	0.000	0.000	0.000
284	A	282	PRO	0	-0.084	-0.041	104.688	0.000	0.000	0.000	0.000	0.000	0.000
285	A	283	SER	0	0.040	0.013	105.753	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLU	-1	-0.903	-0.947	108.113	0.007	0.007	0.000	0.000	0.000	0.000
287	A	285	PRO	0	0.007	-0.002	111.335	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	THR	0	-0.044	-0.011	111.267	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	ILE	0	-0.013	-0.017	112.774	0.000	0.000	0.000	0.000	0.000	0.000
290	A	288	THR	0	-0.020	0.026	110.198	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.884	0.929	113.638	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	290	GLU	-1	-0.787	-0.882	115.440	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA)