FMO DATABASE

FMODB ID: ZYJ8N

Calculation Name: 2D42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D42

Chain ID: A

ChEMBL ID:

UniProt ID: Q6L5X8

Base Structure: X-ray

Registration Date: 2023-06-20

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2614190.647976
FMO2-HF: Nuclear repulsion	2518531.275191
FMO2-HF: Total energy	-95659.372786
FMO2-MP2: Total energy	-95942.618358

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.
-16.818	-13.602	15.607	-10.084	-8.737	-0.068

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 : 0.031 / q_NPA : 0.023

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	ILE	0	0.003	0.000	3.814	-0.426	2.280	-0.017	-1.445	-1.243	0.007
4	A	5	ASN	0	0.020	0.000	5.980	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.061	0.005	8.423	0.157	0.157	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.009	0.006	11.847	0.074	0.074	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.886	0.935	9.418	-0.193	-0.193	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.805	-0.880	9.350	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.017	-0.001	12.507	0.028	0.028	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.872	-0.911	14.480	0.134	0.134	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.013	-0.007	11.259	0.027	0.027	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.045	0.019	15.566	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.015	0.001	17.826	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.023	-0.020	17.960	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.025	-0.006	18.732	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.001	0.006	20.998	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.011	-0.017	23.457	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.022	0.019	24.009	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.042	-0.010	25.098	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	HIS	1	0.856	0.924	26.741	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.042	-0.004	29.091	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.066	-0.035	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.022	0.022	27.475	0.010	0.010	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.031	-0.042	19.412	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.010	0.009	24.749	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.011	-0.009	22.026	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.047	0.023	18.631	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.001	0.011	19.411	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.089	0.041	18.911	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.791	-0.876	20.628	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.862	-0.940	24.173	-0.144	-0.144	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.086	-0.047	25.940	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.094	-0.063	25.114	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.014	0.016	21.204	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.002	0.003	15.812	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.920	0.951	17.938	0.277	0.277	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.032	0.024	12.347	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.026	-0.020	16.458	0.045	0.045	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.015	0.008	17.841	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.036	-0.022	14.464	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.881	-0.934	15.502	-0.409	-0.409	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.021	-0.006	14.317	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.846	0.904	15.376	0.583	0.583	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.032	0.000	15.527	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.043	-0.018	15.520	0.041	0.041	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.815	-0.909	18.577	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.011	-0.013	20.621	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.028	0.021	22.683	0.010	0.010	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.035	-0.005	22.947	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.057	0.018	24.792	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.943	-0.960	23.563	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.022	-0.001	26.660	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.008	0.002	29.096	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.063	-0.032	29.837	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.026	-0.030	33.174	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.018	-0.011	32.238	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.007	0.004	36.872	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.028	-0.003	36.498	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.779	-0.871	40.133	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.940	0.976	43.868	0.032	0.032	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.789	0.879	46.621	0.043	0.043	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.028	-0.030	50.632	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.016	0.035	54.228	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.013	-0.023	57.221	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.007	0.007	60.424	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.008	-0.016	63.665	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.028	-0.021	66.593	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.024	0.002	68.863	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.003	-0.010	69.845	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.026	0.018	64.824	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.023	0.001	61.440	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.803	-0.882	60.184	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.015	-0.006	57.763	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.006	-0.014	52.810	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.049	-0.013	49.887	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.019	0.001	48.572	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.043	-0.023	44.166	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.020	-0.002	42.470	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.047	-0.026	39.230	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.029	0.020	36.042	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.001	0.007	30.476	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.019	-0.009	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.010	0.000	26.974	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.798	0.856	21.656	0.139	0.139	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.013	-0.011	19.899	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.019	-0.027	15.521	0.019	0.019	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.040	-0.022	13.173	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.048	-0.044	8.294	0.161	0.161	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.029	-0.025	5.143	0.175	0.175	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.804	0.912	3.501	0.554	1.341	0.004	-0.408	-0.383	-0.001
91	A	92	ASP	-1	-0.829	-0.897	1.821	-14.916	-18.147	13.890	-5.907	-4.751	-0.047
92	A	93	GLY	0	0.044	-0.015	3.382	2.668	2.992	0.019	-0.015	-0.328	0.001
93	A	94	VAL	0	-0.045	-0.002	5.788	-0.159	-0.159	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.050	0.003	8.146	0.253	0.253	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.004	0.003	10.592	0.084	0.084	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.004	0.001	12.374	0.095	0.095	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.046	-0.016	13.649	0.071	0.071	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.012	0.023	11.673	-0.199	-0.199	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.028	0.010	13.725	0.085	0.085	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.019	-0.001	14.568	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.004	0.004	16.009	0.051	0.051	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.825	0.903	17.644	0.292	0.292	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.007	0.007	14.309	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.002	-0.026	19.786	0.043	0.043	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.042	0.030	20.416	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.047	-0.024	22.559	0.020	0.020	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.010	0.029	21.188	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.014	0.010	25.260	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.020	-0.001	25.344	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.871	-0.948	28.794	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.060	-0.040	29.704	0.011	0.011	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.039	-0.013	32.228	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.048	-0.002	33.423	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.003	0.005	32.755	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.003	-0.011	29.915	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.034	0.016	28.519	0.009	0.009	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.846	0.939	26.194	0.183	0.183	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.010	0.019	20.193	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.001	-0.019	22.490	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.031	0.008	15.209	0.018	0.018	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.813	-0.899	17.797	-0.316	-0.316	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.052	0.041	13.663	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.003	0.021	11.621	0.065	0.065	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.032	0.042	8.675	-0.166	-0.166	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.003	-0.029	8.178	-0.444	-0.444	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.044	-0.039	6.818	0.164	0.164	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.824	-0.916	2.471	-4.308	-1.678	1.711	-2.309	-2.032	-0.028
128	A	129	ASN	0	-0.053	-0.011	6.630	0.445	0.445	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.920	0.953	10.313	0.121	0.121	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.016	0.013	11.804	0.041	0.041	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.040	-0.026	15.588	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.004	0.003	19.000	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.801	-0.852	21.823	-0.151	-0.151	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.000	0.000	25.358	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.015	-0.009	27.444	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.031	0.002	30.305	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.827	-0.915	33.119	-0.091	-0.091	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.035	-0.007	33.339	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.877	0.916	38.637	0.089	0.089	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.775	-0.814	41.731	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.019	-0.021	44.741	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.003	0.000	48.427	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.011	0.007	50.806	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.017	-0.002	54.533	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.908	0.949	56.611	0.031	0.031	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.006	-0.005	58.700	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.009	-0.003	61.209	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.027	0.017	64.408	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.000	0.016	66.336	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.848	0.924	61.461	0.023	0.023	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.879	0.928	57.247	0.022	0.022	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.010	0.012	55.631	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.000	-0.015	50.667	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.036	0.029	50.125	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.031	-0.030	44.232	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.051	-0.054	41.303	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.032	-0.004	39.001	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.003	0.009	33.355	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.776	-0.859	33.720	-0.074	-0.074	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.006	-0.015	29.067	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.055	0.033	28.362	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.015	-0.027	24.580	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.034	0.011	19.088	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.887	-0.959	16.431	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.742	0.868	16.568	0.210	0.210	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.035	0.037	11.302	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.027	-0.035	11.646	0.021	0.021	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.022	0.009	11.016	-0.117	-0.117	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.061	-0.028	7.954	0.121	0.121	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.782	-0.859	11.408	-0.661	-0.661	0.000	0.000	0.000	0.000
171	A	172	CYS	0	-0.051	-0.005	12.437	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.014	-0.006	15.178	0.008	0.008	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.016	0.005	13.189	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.022	-0.023	16.592	0.058	0.058	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.059	0.042	19.456	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.050	-0.042	21.344	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.048	0.028	20.486	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.091	-0.038	21.323	0.011	0.011	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.005	-0.003	20.764	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.829	0.913	23.851	0.036	0.036	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.016	-0.010	23.821	0.013	0.013	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.020	0.018	28.098	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.958	0.983	31.288	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.039	0.006	33.993	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.069	-0.036	35.908	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.025	0.001	39.668	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.905	-0.935	42.853	0.013	0.013	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.067	-0.028	40.259	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.023	0.012	40.101	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.001	-0.010	34.573	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.031	0.000	35.978	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.792	-0.902	30.290	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.069	-0.037	30.510	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.016	0.008	28.380	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.012	0.017	25.199	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.878	0.929	25.659	0.105	0.105	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.016	-0.007	20.877	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.003	-0.007	22.325	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.043	0.017	15.080	0.012	0.012	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.005	0.006	17.252	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.901	-0.957	18.716	-0.143	-0.143	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.050	-0.011	15.058	0.022	0.022	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.006	0.008	12.146	0.023	0.023	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.009	-0.006	14.957	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.070	-0.030	17.621	0.023	0.023	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.063	-0.062	12.839	0.051	0.051	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.014	0.014	13.717	0.047	0.047	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.057	-0.049	9.044	0.013	0.013	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.014	-0.001	7.534	-0.070	-0.070	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.050	0.025	8.603	-0.240	-0.240	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.007	-0.008	9.370	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.007	0.017	12.919	0.103	0.103	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.008	-0.019	16.267	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.027	-0.036	19.147	0.024	0.024	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.950	0.970	22.336	0.170	0.170	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.858	-0.906	25.130	-0.183	-0.183	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.011	0.011	23.807	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.021	0.002	24.329	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.864	0.939	20.299	0.267	0.267	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.014	0.010	15.824	0.027	0.027	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.040	-0.037	16.041	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.029	0.003	6.341	0.106	0.106	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.021	-0.015	10.817	0.091	0.091	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.012	0.000	7.398	-0.157	-0.157	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.915	-0.966	6.596	-0.216	-0.216	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.051	0.020	6.418	-0.745	-0.745	0.000	0.000	0.000	0.000
227	A	228	THR	0	0.001	0.019	8.603	0.272	0.272	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.004	-0.022	11.682	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.016	0.020	15.003	0.033	0.033	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.020	0.004	18.042	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.031	-0.004	21.482	0.016	0.016	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.015	-0.006	25.187	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.001	0.009	27.734	0.010	0.010	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.039	-0.025	28.926	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.019	-0.029	32.610	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.051	-0.047	36.402	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.014	0.018	38.491	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.016	-0.007	42.532	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.903	-0.930	44.909	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.032	-0.044	47.959	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.007	0.022	51.001	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.022	-0.021	53.602	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.832	-0.898	57.109	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.048	-0.027	59.726	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.008	-0.002	61.955	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.026	-0.014	63.086	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.023	0.021	66.046	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	HIS	1	0.861	0.936	67.120	0.017	0.017	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.062	0.041	66.373	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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