FMO DATABASE

FMODB ID: 2273R

Calculation Name: 2D42-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2614397.733113
FMO2-HF: Nuclear repulsion	2518739.33856
FMO2-HF: Total energy	-95658.394552
FMO2-MP2: Total energy	-95941.749198

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.
-221.886	-211.869	12.577	-12.491	-10.103	-0.143

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 : 1 / q_Mulliken : 0.797 / q_NPA : 0.897

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	0.027	0.016	3.814	5.545	6.940	-0.008	-0.620	-0.767	-0.001
4	A	5	ASN	0	0.042	0.013	5.880	5.589	5.589	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.079	0.011	8.353	1.729	1.729	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.003	0.007	11.785	1.592	1.592	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.904	0.954	9.108	22.846	22.846	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.824	-0.903	8.977	-26.101	-26.101	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.023	-0.001	12.410	1.459	1.459	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.888	-0.935	14.756	-16.978	-16.978	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.017	-0.008	11.106	0.946	0.946	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.021	0.008	15.479	1.107	1.107	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.013	-0.002	17.743	0.911	0.911	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.026	-0.020	18.152	0.594	0.594	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.013	0.007	18.767	1.181	1.181	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.001	0.003	20.928	0.866	0.866	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.003	-0.019	23.375	0.641	0.641	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.023	0.020	23.947	0.743	0.743	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.060	-0.014	24.916	0.469	0.469	0.000	0.000	0.000	0.000
20	A	21	HIS	1	0.836	0.917	26.676	11.178	11.178	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.003	0.013	29.015	0.360	0.360	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.071	-0.036	27.973	0.301	0.301	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.019	0.017	27.337	-0.220	-0.220	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.033	-0.044	19.300	0.140	0.140	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.020	0.012	24.718	0.105	0.105	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.018	-0.009	21.976	-0.211	-0.211	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.044	0.025	18.642	0.093	0.093	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.001	0.005	19.338	-0.302	-0.302	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.078	0.034	18.825	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.853	-0.938	20.555	-11.219	-11.219	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.856	-0.931	24.102	-12.334	-12.334	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.097	-0.044	25.861	0.304	0.304	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.071	-0.045	25.428	0.026	0.026	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.010	0.018	21.179	-0.359	-0.359	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.007	0.002	15.651	-0.231	-0.231	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.937	0.953	17.919	14.137	14.137	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.026	0.022	12.222	-0.414	-0.414	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.035	-0.027	16.458	0.864	0.864	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.012	0.007	17.847	-0.615	-0.615	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.033	-0.019	13.855	-0.419	-0.419	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.865	-0.928	15.441	-15.667	-15.667	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.029	-0.008	14.328	-2.005	-2.005	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.881	0.939	15.318	20.017	20.017	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.014	-0.010	15.473	-1.376	-1.376	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.048	-0.024	15.483	1.054	1.054	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.846	-0.920	18.522	-13.657	-13.657	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.026	-0.025	20.584	-0.185	-0.185	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.041	0.030	22.650	0.538	0.538	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.039	-0.009	22.932	-0.547	-0.547	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.022	0.003	24.798	0.371	0.371	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.889	-0.934	23.615	-13.122	-13.122	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.037	-0.017	26.678	0.317	0.317	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.003	0.006	29.121	-0.296	-0.296	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.048	-0.025	30.197	0.304	0.304	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.016	-0.013	33.207	0.122	0.122	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.022	-0.015	32.510	0.106	0.106	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.001	0.008	36.908	0.126	0.126	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.037	-0.013	36.403	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.830	-0.925	40.167	-7.053	-7.053	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.949	0.981	43.903	6.490	6.490	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.859	0.941	47.169	6.776	6.776	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.022	-0.022	50.666	0.029	0.029	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.009	0.029	54.262	0.060	0.060	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.008	-0.020	57.250	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.005	0.042	60.456	0.099	0.099	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.012	-0.018	63.694	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.037	-0.047	66.626	0.106	0.106	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.029	-0.002	68.891	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.011	-0.018	69.816	0.052	0.052	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.033	0.023	65.272	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.042	-0.003	61.407	0.051	0.051	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.857	-0.928	60.163	-5.376	-5.376	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.010	-0.007	57.781	0.021	0.021	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.008	-0.011	52.975	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.050	-0.012	49.836	0.020	0.020	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.018	-0.011	48.901	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.005	-0.007	44.130	0.065	0.065	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.022	-0.001	42.522	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.059	-0.035	39.356	0.117	0.117	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.042	0.030	35.981	-0.118	-0.118	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.012	-0.002	30.932	0.112	0.112	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.009	-0.002	28.365	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.004	0.020	26.885	0.089	0.089	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.835	0.883	21.547	13.189	13.189	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.024	-0.011	19.891	-0.301	-0.301	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.025	-0.046	15.392	0.146	0.146	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.047	-0.031	13.146	-0.629	-0.629	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.030	-0.022	8.326	2.493	2.493	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.032	-0.029	4.957	0.809	0.809	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.898	0.965	3.473	44.900	45.779	0.003	-0.482	-0.400	-0.002
91	A	92	ASP	-1	-0.915	-0.958	1.830	-144.466	-141.464	10.670	-7.746	-5.927	-0.094
92	A	93	GLY	0	0.057	-0.010	3.292	17.052	17.467	0.017	-0.111	-0.320	0.000
93	A	94	VAL	0	-0.038	-0.001	5.884	-2.984	-2.984	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.036	0.001	8.146	3.647	3.647	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.018	0.009	10.583	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.012	-0.007	12.292	1.462	1.462	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.021	-0.005	13.560	1.260	1.260	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.001	0.023	11.645	-2.798	-2.798	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.022	0.009	13.712	1.636	1.636	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.004	-0.001	14.554	-1.782	-1.782	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.004	0.008	15.989	1.085	1.085	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.883	0.950	17.613	13.794	13.794	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.008	0.005	14.148	0.058	0.058	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.011	-0.030	19.751	0.786	0.786	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.038	0.027	20.395	-0.462	-0.462	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.042	-0.019	22.523	0.537	0.537	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.005	0.021	21.149	-0.109	-0.109	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.024	0.017	25.236	0.566	0.566	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.022	-0.004	25.383	-0.436	-0.436	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.872	-0.948	28.784	-10.359	-10.359	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.076	-0.039	29.715	0.681	0.681	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.040	-0.008	32.218	0.268	0.268	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.046	-0.004	33.417	0.242	0.242	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.014	0.007	32.747	0.194	0.194	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.004	-0.007	29.890	-0.496	-0.496	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.021	0.008	28.501	0.320	0.320	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.859	0.946	26.194	10.759	10.759	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.028	0.025	20.140	0.184	0.184	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.011	-0.026	22.474	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.001	-0.004	15.030	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.852	-0.938	17.792	-14.968	-14.968	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.055	0.048	13.654	-0.675	-0.675	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.008	0.027	11.578	1.243	1.243	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.029	0.049	8.545	-2.607	-2.607	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.008	-0.042	8.133	-3.842	-3.842	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.045	-0.044	6.813	-0.936	-0.936	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.839	-0.931	2.373	-81.391	-77.065	1.895	-3.532	-2.689	-0.046
128	A	129	ASN	0	-0.039	-0.013	6.619	1.734	1.734	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.933	0.972	10.304	18.083	18.083	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.007	0.012	11.728	0.894	0.894	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.049	-0.036	15.575	0.091	0.091	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.005	0.019	19.036	0.273	0.273	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.812	-0.868	21.845	-12.665	-12.665	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.012	-0.009	25.384	0.185	0.185	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.004	-0.007	27.458	0.066	0.066	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.030	-0.007	30.605	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.926	-0.975	33.128	-8.688	-8.688	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.031	-0.004	33.209	0.087	0.087	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.967	0.972	38.646	8.079	8.079	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.772	-0.787	41.730	-7.750	-7.750	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.019	-0.020	44.747	0.095	0.095	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.012	-0.001	48.435	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.003	0.003	50.814	0.040	0.040	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.012	0.009	54.580	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.964	0.997	56.623	5.199	5.199	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.000	-0.009	58.763	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.007	-0.010	61.229	0.104	0.104	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.029	0.016	64.428	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.010	0.021	66.412	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.862	0.937	61.503	5.082	5.082	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.897	0.951	57.051	5.546	5.546	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.017	0.016	55.561	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.010	-0.021	50.693	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.030	0.029	50.150	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.028	-0.027	44.282	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.064	-0.082	41.232	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.045	0.000	39.029	-0.112	-0.112	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.019	0.005	33.126	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.810	-0.896	33.728	-9.088	-9.088	0.000	0.000	0.000	0.000
160	A	161	GLN	0	0.002	-0.013	29.097	-0.258	-0.258	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.052	0.028	28.371	0.029	0.029	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	-0.023	24.569	-0.166	-0.166	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.032	0.011	19.173	0.099	0.099	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.884	-0.961	16.371	-18.554	-18.554	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.783	0.897	16.566	15.391	15.391	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.035	0.035	11.331	-0.945	-0.945	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.029	-0.032	11.505	0.949	0.949	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.032	0.011	10.965	-2.189	-2.189	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.068	-0.033	7.942	1.885	1.885	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.823	-0.888	11.342	-20.439	-20.439	0.000	0.000	0.000	0.000
171	A	172	CYS	0	-0.035	-0.008	12.936	0.039	0.039	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.021	-0.004	15.288	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.015	0.004	13.320	-0.150	-0.150	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.033	-0.030	16.691	1.018	1.018	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.066	0.048	19.367	-0.446	-0.446	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.053	-0.045	21.253	0.170	0.170	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.047	0.031	20.406	-0.396	-0.396	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.075	-0.031	21.263	0.700	0.700	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.008	-0.003	20.638	-0.527	-0.527	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.840	0.940	23.802	11.019	11.019	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.022	0.004	23.748	-0.393	-0.393	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.032	0.020	28.060	0.234	0.234	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.960	0.982	31.258	8.177	8.177	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.039	0.007	34.043	0.103	0.103	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.072	-0.037	35.880	0.070	0.070	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.011	-0.006	39.639	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.896	-0.931	42.826	-6.687	-6.687	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.061	-0.022	40.231	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.021	0.012	40.099	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.004	-0.010	34.976	-0.133	-0.133	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.035	0.003	35.704	0.096	0.096	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.821	-0.940	30.638	-9.976	-9.976	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.057	-0.027	30.163	0.192	0.192	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.007	-0.001	28.357	-0.386	-0.386	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.036	0.017	24.790	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.917	0.970	25.549	10.493	10.493	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.019	-0.007	20.771	0.262	0.262	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.001	-0.022	21.837	-0.829	-0.829	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.043	0.023	14.983	-0.181	-0.181	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.000	-0.003	17.174	-0.920	-0.920	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.909	-0.961	18.655	-13.612	-13.612	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.050	-0.008	14.978	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.001	0.005	12.150	-0.449	-0.449	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.033	0.021	14.910	-0.442	-0.442	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.070	-0.031	17.576	0.104	0.104	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.045	-0.043	12.956	1.449	1.449	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.015	0.013	13.680	-0.576	-0.576	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.067	-0.051	9.016	-0.582	-0.582	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.006	-0.007	7.529	0.789	0.789	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.051	0.024	8.630	-2.413	-2.413	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.004	-0.006	9.557	0.921	0.921	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.007	0.018	12.977	1.147	1.147	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.003	-0.015	16.173	0.089	0.089	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.002	0.004	19.204	0.757	0.757	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.931	0.946	22.322	13.830	13.830	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.920	-0.950	25.189	-11.666	-11.666	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.015	-0.012	24.119	0.271	0.271	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.010	0.012	24.366	-0.362	-0.362	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.887	0.955	20.371	13.371	13.371	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.009	0.005	15.866	0.262	0.262	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.009	-0.013	16.139	0.136	0.136	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.030	0.010	6.579	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.022	-0.016	10.901	1.899	1.899	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.011	-0.004	7.517	-2.574	-2.574	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.889	-0.950	6.512	-31.413	-31.413	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.037	0.013	6.376	-6.938	-6.938	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.013	0.018	8.586	2.648	2.648	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.011	-0.019	11.689	-0.130	-0.130	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.005	0.017	15.015	0.516	0.516	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.024	0.006	18.069	-0.103	-0.103	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.027	-0.006	21.510	0.360	0.360	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.029	-0.013	25.095	-0.172	-0.172	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.005	0.010	27.747	0.192	0.192	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.043	-0.028	29.069	-0.122	-0.122	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.013	-0.019	32.612	0.329	0.329	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.058	-0.050	36.405	-0.111	-0.111	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.043	0.029	38.354	0.125	0.125	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.026	-0.012	42.544	0.007	0.007	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.905	-0.931	45.108	-6.992	-6.992	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.034	-0.043	47.979	0.052	0.052	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.012	0.023	51.121	0.077	0.077	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.027	-0.024	53.629	0.065	0.065	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.865	-0.935	57.041	-5.697	-5.697	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.023	-0.009	59.758	0.017	0.017	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.040	-0.019	62.019	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.023	-0.015	63.126	0.067	0.067	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.013	0.015	66.089	0.049	0.049	0.000	0.000	0.000	0.000
248	A	249	HIS	1	0.830	0.917	67.076	4.779	4.779	0.000	0.000	0.000	0.000
249	A	250	ALA	-1	-0.858	-0.916	66.402	-4.943	-4.943	0.000	0.000	0.000	0.000

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