FMO DATABASE

FMODB ID: 7294K

Calculation Name: 4ZN0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZN0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PUI1

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3625011.507751
FMO2-HF: Nuclear repulsion	3516283.092434
FMO2-HF: Total energy	-108728.415317
FMO2-MP2: Total energy	-109048.880866

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-5.013	-0.508	0.157	-2.06	-2.602	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	4	MET	0	-0.037	0.008	2.975	-0.783	1.744	0.019	-1.124	-1.422	-0.001
4	A	5	TYR	0	0.030	0.016	3.184	-4.586	-2.671	0.139	-0.934	-1.121	-0.007
5	A	6	ASP	-1	-0.780	-0.874	5.981	-0.719	-0.719	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.009	-0.008	9.444	0.139	0.139	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.024	0.018	7.494	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.015	0.001	11.023	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.028	0.013	13.984	0.065	0.065	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.050	0.009	15.801	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.027	0.019	17.763	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.027	0.025	18.639	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.020	-0.016	21.091	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.004	0.024	22.519	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.069	0.029	18.429	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.005	0.001	17.338	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.041	-0.031	18.599	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.012	0.000	17.902	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.046	0.016	14.810	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.020	-0.012	15.604	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.049	-0.037	18.161	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.038	0.018	14.540	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.002	0.006	12.477	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.834	0.916	14.968	0.078	0.078	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.067	-0.036	17.208	0.021	0.021	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.008	0.005	14.867	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.017	-0.001	11.832	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.828	-0.897	5.264	-1.867	-1.867	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.046	-0.034	8.660	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.002	0.001	5.885	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.022	-0.007	8.881	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.017	0.003	9.587	0.093	0.093	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.832	-0.887	13.233	0.170	0.170	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.827	0.906	16.100	-0.166	-0.166	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.001	0.001	18.863	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	56	SER	0	0.031	0.001	31.453	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	57	ILE	0	0.027	-0.006	34.310	0.004	0.004	0.000	0.000	0.000	0.000
38	A	58	SER	0	-0.041	-0.015	36.657	0.002	0.002	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.009	0.026	36.570	0.000	0.000	0.000	0.000	0.000	0.000
40	A	60	LEU	0	-0.026	-0.028	33.492	0.000	0.000	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.836	-0.899	28.424	0.063	0.063	0.000	0.000	0.000	0.000
42	A	62	LEU	0	0.013	-0.003	28.446	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	63	MET	0	0.025	0.016	22.171	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	64	GLU	-1	-0.840	-0.934	23.087	0.107	0.107	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.837	0.913	23.907	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	66	PHE	0	-0.013	-0.009	22.261	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	67	ARG	1	0.775	0.872	15.836	-0.173	-0.173	0.000	0.000	0.000	0.000
48	A	68	THR	0	0.008	-0.018	19.490	0.002	0.002	0.000	0.000	0.000	0.000
49	A	69	HIS	0	-0.018	-0.007	20.561	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	70	ALA	0	0.033	0.008	17.003	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	71	GLN	0	0.003	0.011	13.839	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	72	GLU	-1	-0.885	-0.933	17.074	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.078	-0.039	16.554	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.023	0.027	14.481	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	75	VAL	0	-0.055	-0.024	12.218	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	76	LYS	1	0.864	0.925	4.248	1.595	1.658	-0.001	-0.002	-0.059	0.000
57	A	77	THR	0	-0.038	-0.031	9.918	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	78	THR	0	-0.002	-0.018	9.381	0.272	0.272	0.000	0.000	0.000	0.000
59	A	79	ILE	0	-0.048	-0.010	11.650	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	80	THR	0	-0.045	-0.041	11.562	0.081	0.081	0.000	0.000	0.000	0.000
61	A	81	GLU	-1	-0.821	-0.895	14.811	0.136	0.136	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.044	-0.035	14.418	0.036	0.036	0.000	0.000	0.000	0.000
63	A	83	LEU	0	-0.026	-0.006	16.750	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	84	SER	0	-0.030	-0.015	17.648	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.001	-0.004	15.402	0.021	0.021	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.774	0.879	15.018	0.040	0.040	0.000	0.000	0.000	0.000
67	A	87	SER	0	-0.018	-0.054	16.504	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	88	GLU	-1	-0.872	-0.921	15.779	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	89	GLY	0	0.005	0.008	16.432	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	90	THR	0	-0.042	-0.029	16.921	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.862	0.921	10.882	0.587	0.587	0.000	0.000	0.000	0.000
72	A	92	LYS	1	0.790	0.922	12.611	0.346	0.346	0.000	0.000	0.000	0.000
73	A	93	ILE	0	-0.001	0.001	11.906	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.015	-0.012	10.982	0.035	0.035	0.000	0.000	0.000	0.000
75	A	95	THR	0	-0.024	0.003	11.918	0.087	0.087	0.000	0.000	0.000	0.000
76	A	96	THR	0	-0.014	-0.044	11.881	0.016	0.016	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.831	-0.900	14.379	0.484	0.484	0.000	0.000	0.000	0.000
78	A	98	SER	0	-0.027	-0.008	10.944	0.034	0.034	0.000	0.000	0.000	0.000
79	A	99	GLY	0	-0.020	-0.001	11.440	0.150	0.150	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.818	-0.894	11.399	0.114	0.114	0.000	0.000	0.000	0.000
81	A	101	LEU	0	-0.039	-0.009	5.898	0.254	0.254	0.000	0.000	0.000	0.000
82	A	102	GLU	-1	-0.815	-0.895	7.113	-0.883	-0.883	0.000	0.000	0.000	0.000
83	A	103	ALA	0	-0.040	-0.021	7.340	-0.317	-0.317	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.854	0.905	7.754	1.211	1.211	0.000	0.000	0.000	0.000
85	A	105	ALA	0	0.002	0.003	12.270	0.088	0.088	0.000	0.000	0.000	0.000
86	A	106	VAL	0	0.010	-0.002	12.984	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	107	ILE	0	0.002	0.001	15.067	0.009	0.009	0.000	0.000	0.000	0.000
88	A	108	ILE	0	0.000	0.003	16.911	0.029	0.029	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.009	-0.010	18.881	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.015	-0.034	19.971	0.009	0.009	0.000	0.000	0.000	0.000
91	A	111	GLY	0	-0.015	0.005	21.906	0.006	0.006	0.000	0.000	0.000	0.000
92	A	112	ALA	0	0.044	0.016	25.482	0.000	0.000	0.000	0.000	0.000	0.000
93	A	113	ASN	0	-0.037	-0.027	27.400	0.004	0.004	0.000	0.000	0.000	0.000
94	A	114	PRO	0	-0.004	0.015	31.240	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.904	0.951	33.834	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	116	HIS	1	0.840	0.914	34.952	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	117	LEU	0	0.004	-0.003	38.165	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	118	GLY	0	-0.011	0.000	40.216	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.018	-0.010	41.213	0.003	0.003	0.000	0.000	0.000	0.000
100	A	120	PRO	0	0.067	0.030	43.246	0.003	0.003	0.000	0.000	0.000	0.000
101	A	121	GLY	0	0.055	0.019	44.122	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.769	-0.873	39.928	0.050	0.050	0.000	0.000	0.000	0.000
103	A	123	LYS	1	0.816	0.889	36.904	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.812	-0.900	38.939	0.059	0.059	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.027	-0.009	41.224	0.000	0.000	0.000	0.000	0.000	0.000
106	A	126	ILE	0	0.043	0.032	36.462	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	127	SER	0	-0.035	-0.021	37.267	0.002	0.002	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.851	0.935	39.883	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.052	0.010	43.582	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	130	VAL	0	-0.029	0.011	41.190	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.025	-0.049	40.161	0.003	0.003	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.005	-0.036	37.517	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	CYS	0	-0.035	0.003	38.425	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.015	0.011	40.530	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	ILE	0	-0.024	-0.022	41.876	0.000	0.000	0.000	0.000	0.000	0.000
116	A	137	ASP	-1	-0.770	-0.860	41.463	0.034	0.034	0.000	0.000	0.000	0.000
117	A	138	GLY	0	-0.006	-0.004	43.986	0.000	0.000	0.000	0.000	0.000	0.000
118	A	139	PRO	0	-0.003	-0.017	45.728	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	PHE	0	0.026	0.022	46.341	0.000	0.000	0.000	0.000	0.000	0.000
120	A	141	PHE	0	0.013	-0.004	45.331	0.000	0.000	0.000	0.000	0.000	0.000
121	A	142	ARG	1	0.990	1.003	50.263	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	143	ASN	0	-0.060	-0.042	53.118	0.001	0.001	0.000	0.000	0.000	0.000
123	A	144	LYS	1	0.799	0.925	50.179	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	145	ILE	0	-0.016	0.000	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	146	VAL	0	0.003	0.002	49.288	0.002	0.002	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.009	0.018	50.136	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	148	VAL	0	-0.017	-0.015	46.721	0.001	0.001	0.000	0.000	0.000	0.000
128	A	149	VAL	0	0.024	0.022	45.878	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	150	GLY	0	0.012	0.001	45.413	0.001	0.001	0.000	0.000	0.000	0.000
130	A	151	GLY	0	0.082	0.030	46.953	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.008	0.008	45.793	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.072	0.012	45.120	0.001	0.001	0.000	0.000	0.000	0.000
133	A	154	SER	0	0.044	0.037	41.374	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	155	ALA	0	0.052	0.038	44.497	0.000	0.000	0.000	0.000	0.000	0.000
135	A	156	VAL	0	0.026	0.017	46.379	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	THR	0	-0.025	-0.028	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	ASP	-1	-0.778	-0.882	43.825	0.017	0.017	0.000	0.000	0.000	0.000
138	A	159	ALA	0	-0.007	0.004	47.345	0.001	0.001	0.000	0.000	0.000	0.000
139	A	160	LEU	0	0.009	0.003	50.603	0.000	0.000	0.000	0.000	0.000	0.000
140	A	161	PHE	0	-0.066	-0.018	46.914	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	162	LEU	0	0.033	0.008	47.671	0.000	0.000	0.000	0.000	0.000	0.000
142	A	163	SER	0	-0.049	-0.015	51.073	0.000	0.000	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.892	0.954	52.622	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	165	VAL	0	-0.030	-0.015	50.664	0.000	0.000	0.000	0.000	0.000	0.000
145	A	166	ALA	0	0.011	0.020	52.678	0.001	0.001	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.046	-0.027	54.566	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.898	0.942	56.384	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.015	0.000	51.938	0.001	0.001	0.000	0.000	0.000	0.000
149	A	170	TYR	0	0.052	0.029	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.013	-0.005	50.557	0.001	0.001	0.000	0.000	0.000	0.000
151	A	172	VAL	0	0.017	0.009	50.685	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	173	HIS	0	-0.014	-0.017	48.886	0.002	0.002	0.000	0.000	0.000	0.000
153	A	174	ARG	1	0.997	1.011	43.547	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	175	ARG	1	0.825	0.883	50.545	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.709	-0.820	53.251	0.011	0.011	0.000	0.000	0.000	0.000
156	A	177	HIS	0	-0.011	-0.009	54.618	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	178	LEU	0	0.019	0.025	51.711	0.001	0.001	0.000	0.000	0.000	0.000
158	A	179	LYS	1	0.811	0.871	48.284	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	180	ALA	0	-0.007	0.022	49.059	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	181	ALA	0	0.055	0.027	49.991	0.000	0.000	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.905	0.944	51.821	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	183	VAL	0	0.050	0.027	53.641	0.001	0.001	0.000	0.000	0.000	0.000
163	A	184	LEU	0	-0.068	-0.033	49.237	0.000	0.000	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.012	-0.031	53.575	0.001	0.001	0.000	0.000	0.000	0.000
165	A	186	ASP	-1	-0.787	-0.900	55.948	0.004	0.004	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.916	0.967	53.826	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	188	VAL	0	-0.027	-0.010	54.547	0.001	0.001	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.906	-0.946	57.447	0.009	0.009	0.000	0.000	0.000	0.000
169	A	190	GLY	0	-0.009	-0.004	60.565	0.000	0.000	0.000	0.000	0.000	0.000
170	A	191	THR	0	-0.120	-0.078	56.753	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	192	PRO	0	0.017	0.009	60.176	0.001	0.001	0.000	0.000	0.000	0.000
172	A	193	ASN	0	-0.037	-0.006	57.643	0.000	0.000	0.000	0.000	0.000	0.000
173	A	194	ILE	0	-0.003	-0.002	54.402	0.001	0.001	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.814	-0.874	57.091	0.016	0.016	0.000	0.000	0.000	0.000
175	A	196	LEU	0	0.016	-0.004	55.049	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	ILE	0	-0.022	0.004	55.273	0.000	0.000	0.000	0.000	0.000	0.000
177	A	198	LEU	0	-0.015	-0.015	54.642	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	ASN	0	0.003	-0.009	55.570	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	SER	0	-0.014	0.010	54.371	0.001	0.001	0.000	0.000	0.000	0.000
180	A	201	HIS	0	0.021	-0.002	46.989	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	202	VAL	0	-0.041	-0.021	47.906	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	LEU	0	-0.011	-0.004	48.883	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.922	-0.970	48.053	0.040	0.040	0.000	0.000	0.000	0.000
184	A	205	ILE	0	-0.033	-0.011	44.795	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	206	VAL	0	0.060	0.028	47.539	0.003	0.003	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.056	-0.001	48.818	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	208	THR	0	-0.010	-0.015	49.847	0.001	0.001	0.000	0.000	0.000	0.000
188	A	209	ARG	1	0.881	0.944	51.304	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	210	GLU	-1	-0.862	-0.907	53.765	0.032	0.032	0.000	0.000	0.000	0.000
190	A	211	GLY	0	0.016	0.005	53.429	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	212	ILE	0	0.005	-0.005	47.551	0.002	0.002	0.000	0.000	0.000	0.000
192	A	213	LYS	1	0.872	0.943	45.692	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	214	LYS	1	0.878	0.946	46.288	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	215	VAL	0	-0.006	0.012	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	GLU	-1	-0.971	-0.989	49.019	0.031	0.031	0.000	0.000	0.000	0.000
196	A	217	LYS	1	0.858	0.913	51.883	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	218	ILE	0	-0.034	0.001	49.290	0.002	0.002	0.000	0.000	0.000	0.000
198	A	219	ILE	0	0.007	0.011	51.676	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	220	LEU	0	-0.010	-0.008	52.151	0.001	0.001	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.760	-0.862	54.006	0.025	0.025	0.000	0.000	0.000	0.000
201	A	222	ASP	-1	-0.788	-0.865	55.263	0.017	0.017	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.037	-0.038	53.118	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	ASN	0	-0.108	-0.049	55.961	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	SER	0	0.001	-0.013	59.487	0.000	0.000	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.771	0.853	53.428	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.934	-0.949	59.294	0.018	0.018	0.000	0.000	0.000	0.000
207	A	228	THR	0	-0.015	-0.010	57.161	0.000	0.000	0.000	0.000	0.000	0.000
208	A	229	ARG	1	0.854	0.890	57.696	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	230	GLU	-1	-0.818	-0.894	56.730	0.028	0.028	0.000	0.000	0.000	0.000
210	A	231	LEU	0	-0.027	-0.017	55.271	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	232	SER	0	0.022	0.005	55.089	0.001	0.001	0.000	0.000	0.000	0.000
212	A	233	THR	0	-0.016	-0.022	51.203	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	234	ASN	0	-0.048	-0.032	51.472	0.000	0.000	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.045	0.014	47.722	0.002	0.002	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.041	-0.013	46.003	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	237	PHE	0	-0.002	0.017	43.076	0.002	0.002	0.000	0.000	0.000	0.000
217	A	238	ILE	0	-0.017	-0.006	40.954	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	239	TYR	0	-0.055	-0.062	40.648	0.002	0.002	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.009	-0.014	40.291	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	241	GLY	0	0.016	0.011	38.573	0.000	0.000	0.000	0.000	0.000	0.000
221	A	242	ILE	0	-0.031	-0.009	32.955	0.003	0.003	0.000	0.000	0.000	0.000
222	A	243	HIS	0	-0.042	-0.049	29.720	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	244	PRO	0	0.023	0.044	28.107	0.007	0.007	0.000	0.000	0.000	0.000
224	A	245	ASN	0	-0.015	-0.005	24.610	0.004	0.004	0.000	0.000	0.000	0.000
225	A	246	THR	0	0.008	-0.007	23.851	0.005	0.005	0.000	0.000	0.000	0.000
226	A	247	GLU	-1	-0.806	-0.890	24.950	0.047	0.047	0.000	0.000	0.000	0.000
227	A	248	PHE	0	0.002	0.015	17.967	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	249	VAL	0	0.007	-0.008	19.725	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	250	ASP	-1	-0.901	-0.948	22.306	0.010	0.010	0.000	0.000	0.000	0.000
230	A	251	VAL	0	-0.046	-0.016	22.358	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.893	-0.965	25.200	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	253	LYS	1	0.851	0.922	26.128	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	254	ASP	-1	-0.825	-0.907	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	255	GLU	-1	-0.956	-0.991	33.349	0.003	0.003	0.000	0.000	0.000	0.000
235	A	256	GLY	0	-0.080	-0.028	34.634	0.004	0.004	0.000	0.000	0.000	0.000
236	A	257	GLY	0	0.006	0.008	30.726	0.006	0.006	0.000	0.000	0.000	0.000
237	A	258	PHE	0	-0.068	-0.032	28.873	0.004	0.004	0.000	0.000	0.000	0.000
238	A	259	ILE	0	0.009	-0.002	23.106	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.849	0.921	27.347	0.026	0.026	0.000	0.000	0.000	0.000
240	A	261	THR	0	-0.060	-0.043	25.800	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.809	-0.900	27.479	-0.079	-0.079	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.884	0.941	29.225	0.063	0.063	0.000	0.000	0.000	0.000
243	A	264	TRP	0	-0.036	-0.036	26.139	0.007	0.007	0.000	0.000	0.000	0.000
244	A	265	MET	0	-0.051	-0.007	24.165	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	266	GLU	-1	-0.731	-0.849	22.497	-0.141	-0.141	0.000	0.000	0.000	0.000
246	A	267	THR	0	-0.012	-0.009	22.819	0.014	0.014	0.000	0.000	0.000	0.000
247	A	268	SER	0	0.030	0.003	25.191	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	269	GLU	-1	-0.827	-0.876	20.281	-0.150	-0.150	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.776	0.886	22.168	0.102	0.102	0.000	0.000	0.000	0.000
250	A	271	GLY	0	0.054	0.007	18.270	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	272	ILE	0	-0.025	-0.014	17.463	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	273	TYR	0	-0.014	-0.004	18.518	0.004	0.004	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.006	0.006	20.337	0.011	0.011	0.000	0.000	0.000	0.000
254	A	275	ALA	0	-0.024	-0.008	21.851	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	276	GLY	0	0.011	-0.002	23.692	0.011	0.011	0.000	0.000	0.000	0.000
256	A	277	ASP	-1	-0.906	-0.968	26.267	0.015	0.015	0.000	0.000	0.000	0.000
257	A	278	CYS	0	-0.039	0.015	23.812	0.003	0.003	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.800	0.905	26.071	0.030	0.030	0.000	0.000	0.000	0.000
259	A	280	ASP	-1	-0.739	-0.860	27.547	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	281	THR	0	-0.041	-0.025	30.298	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	282	PRO	0	-0.022	-0.026	32.126	0.004	0.004	0.000	0.000	0.000	0.000
262	A	283	ILE	0	-0.055	-0.031	34.017	0.002	0.002	0.000	0.000	0.000	0.000
263	A	284	TRP	0	0.042	0.053	31.962	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	285	GLN	0	0.011	0.000	32.418	0.003	0.003	0.000	0.000	0.000	0.000
265	A	286	LEU	0	0.049	0.030	27.922	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	287	VAL	0	0.018	0.007	29.141	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	288	THR	0	0.006	-0.017	29.834	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	289	ALA	0	0.029	0.017	26.315	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	290	VAL	0	-0.013	-0.006	25.126	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.880	0.933	25.173	0.036	0.036	0.000	0.000	0.000	0.000
271	A	292	ASP	-1	-0.760	-0.882	25.949	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	293	GLY	0	0.040	0.017	21.905	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	294	ALA	0	0.004	0.001	21.225	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	295	ILE	0	-0.055	-0.022	22.612	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	296	ALA	0	0.034	0.017	20.601	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	297	ALA	0	-0.012	-0.001	18.239	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	298	THR	0	-0.003	0.001	18.992	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	299	ALA	0	-0.022	0.001	21.508	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	300	ALA	0	0.027	0.007	16.693	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	301	TYR	0	-0.076	-0.061	16.479	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	302	GLU	-1	-0.886	-0.924	17.944	-0.163	-0.163	0.000	0.000	0.000	0.000
282	A	303	TYR	0	-0.015	-0.006	16.515	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	304	ILE	0	-0.001	-0.006	13.229	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	305	GLU	-1	-0.856	-0.893	16.204	-0.337	-0.337	0.000	0.000	0.000	0.000
285	A	306	LYS	1	0.755	0.880	18.274	0.182	0.182	0.000	0.000	0.000	0.000
286	A	307	ILE	0	-0.092	-0.049	15.810	-0.011	-0.011	0.000	0.000	0.000	0.000

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