FMO DATABASE

FMODB ID: 2JK5R

Calculation Name: 1DYS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DYS

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIG5

Base Structure: X-ray

Registration Date: 2023-06-21

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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5412912.856239
FMO2-HF: Nuclear repulsion	5281601.733961
FMO2-HF: Total energy	-131311.122278
FMO2-MP2: Total energy	-131695.860282

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-2.609	-0.427	0.107	-0.991	-1.298	0.007

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.008

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	5	PRO	0	-0.008	-0.009	3.797	-0.360	0.692	-0.002	-0.419	-0.631	0.002
4	A	6	PHE	0	0.039	-0.001	5.845	0.575	0.575	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.022	0.006	5.530	0.386	0.386	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.007	0.002	7.402	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.838	0.934	6.621	1.180	1.180	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.019	0.006	11.747	0.039	0.039	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.050	-0.015	15.057	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.037	-0.023	16.032	0.038	0.038	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.055	0.043	18.850	0.006	0.006	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.021	0.027	22.424	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.055	0.008	24.416	0.009	0.009	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.833	-0.890	27.539	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.006	-0.018	26.103	0.008	0.008	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.001	-0.025	27.365	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.051	-0.036	29.629	0.009	0.009	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.766	0.869	31.345	0.102	0.102	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.014	0.005	29.284	0.007	0.007	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.746	-0.826	33.545	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.002	0.018	36.001	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.007	-0.026	35.321	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.804	0.882	34.956	0.070	0.070	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.046	-0.044	37.436	0.006	0.006	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.006	0.012	40.617	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.059	-0.027	36.460	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.034	0.013	40.299	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.053	-0.026	42.736	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.802	0.896	41.788	0.040	0.040	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.009	-0.002	45.904	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.834	-0.892	40.608	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	34	GLN	0	0.042	-0.010	40.560	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.004	0.008	37.020	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.019	-0.025	36.059	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.006	0.012	35.667	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.026	-0.017	34.664	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.873	0.956	31.709	0.044	0.044	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.010	0.007	30.798	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.881	0.928	30.909	0.075	0.075	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.036	-0.015	24.550	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.034	0.011	26.441	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.092	-0.051	26.414	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.851	-0.896	26.790	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.849	0.907	23.319	0.102	0.102	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.002	0.027	21.822	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.006	0.006	19.377	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.033	-0.034	20.434	0.017	0.017	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.023	-0.001	15.011	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.009	0.005	20.769	0.029	0.029	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.018	-0.038	22.511	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.004	0.023	23.015	0.008	0.008	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.043	0.019	25.634	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.034	0.021	28.182	0.006	0.006	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.042	0.001	29.430	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.019	-0.002	30.938	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.049	0.017	28.520	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.018	0.012	25.727	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.852	0.938	26.848	0.083	0.083	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.849	-0.943	26.670	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.026	-0.008	21.579	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.860	-0.906	23.616	-0.164	-0.164	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.001	0.006	25.691	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.026	0.014	21.417	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.011	-0.006	20.381	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.024	-0.009	22.064	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.013	-0.021	23.369	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.007	-0.006	18.339	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.844	0.894	20.114	0.221	0.221	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.015	0.010	21.833	0.007	0.007	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.012	-0.005	20.173	0.009	0.009	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.831	0.903	16.908	0.329	0.329	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.044	-0.004	19.883	0.008	0.008	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.782	0.864	22.675	0.191	0.191	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.010	0.005	20.830	0.009	0.009	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.836	-0.871	18.523	-0.212	-0.212	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.023	-0.041	12.419	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.018	0.028	13.909	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.038	-0.009	9.786	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.024	0.007	13.631	0.059	0.059	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.022	0.008	15.658	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.022	-0.015	17.158	0.041	0.041	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.007	0.003	18.407	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.028	-0.003	19.852	0.008	0.008	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.030	-0.058	21.868	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.052	-0.041	25.031	0.009	0.009	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.015	0.003	25.727	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.018	-0.012	28.241	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.808	-0.935	31.362	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.786	0.898	28.246	0.075	0.075	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.774	-0.844	29.627	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	93	CYS	0	0.087	0.056	31.544	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.020	-0.046	32.804	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.050	-0.017	35.253	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.054	-0.026	37.217	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.861	-0.926	37.755	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.060	-0.031	34.032	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.014	-0.008	31.735	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.014	-0.011	32.515	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.812	-0.886	32.363	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.048	-0.006	30.610	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.948	0.966	34.346	0.036	0.036	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.010	-0.002	32.346	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.026	-0.009	36.120	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.006	-0.008	38.532	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.039	0.023	37.249	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.059	0.041	34.473	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.044	0.013	29.248	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.038	-0.032	30.808	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.925	0.971	31.854	0.043	0.043	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.014	-0.026	24.151	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.848	0.920	27.056	0.038	0.038	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.072	-0.053	27.567	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.916	-0.970	30.226	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.032	-0.029	24.522	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.047	0.009	22.195	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.001	0.032	23.698	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.031	0.013	24.661	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.038	0.017	19.022	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.023	-0.006	20.148	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.048	-0.015	20.666	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.855	0.898	22.650	0.136	0.136	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.025	0.013	16.318	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.850	0.941	17.790	0.156	0.156	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.013	0.005	18.940	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.011	0.002	19.462	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.042	0.008	16.313	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.802	-0.878	15.344	-0.333	-0.333	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.045	-0.012	15.694	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.024	0.026	9.264	-0.254	-0.254	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.038	0.011	12.430	0.063	0.063	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.010	-0.005	11.769	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.000	0.001	12.973	0.067	0.067	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.011	0.009	14.956	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.042	-0.023	16.311	0.013	0.013	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.689	-0.840	18.974	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.002	-0.001	21.866	0.013	0.013	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.846	-0.924	23.404	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.047	0.000	24.017	0.010	0.010	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.051	0.010	20.430	0.008	0.008	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.031	0.024	24.569	0.009	0.009	0.000	0.000	0.000	0.000
141	A	143	ASN	0	0.007	-0.009	26.892	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.053	-0.016	25.089	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.040	-0.008	25.906	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.012	0.009	29.050	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.031	0.028	31.838	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.025	-0.018	33.726	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.045	0.040	36.965	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.019	-0.015	38.245	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.017	0.030	35.924	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.880	0.928	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.093	-0.061	35.733	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.039	0.032	33.145	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.865	0.919	27.878	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.014	0.005	29.824	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.042	0.004	29.680	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.018	-0.009	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	GLN	0	-0.029	-0.045	25.408	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.887	-0.925	24.701	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.032	-0.016	25.411	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.051	0.021	20.495	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.029	0.019	20.752	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	165	TYR	0	-0.028	-0.038	20.843	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.018	0.016	20.670	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.006	-0.010	15.271	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.032	-0.022	16.840	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.025	-0.020	18.884	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.041	-0.009	15.882	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.024	-0.003	13.096	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.021	-0.007	12.179	0.038	0.038	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.010	-0.001	9.055	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.061	-0.038	8.627	-0.319	-0.319	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.018	0.021	10.983	0.016	0.016	0.000	0.000	0.000	0.000
173	A	176	HIS	1	0.799	0.892	7.027	1.336	1.336	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.031	0.033	9.770	0.067	0.067	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.007	-0.040	8.127	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.006	-0.001	13.436	0.004	0.004	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.784	-0.865	16.577	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.016	-0.008	18.444	0.018	0.018	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.065	0.047	20.814	0.015	0.015	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.001	-0.011	22.791	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.049	0.019	24.145	0.007	0.007	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.003	-0.005	25.094	0.007	0.007	0.000	0.000	0.000	0.000
183	A	186	TRP	0	-0.071	-0.030	27.110	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.018	-0.036	23.797	0.003	0.003	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.052	0.023	24.913	0.011	0.011	0.000	0.000	0.000	0.000
186	A	189	TRP	0	-0.017	-0.004	25.829	0.012	0.012	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.055	0.017	27.990	0.005	0.005	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.851	-0.915	28.764	0.045	0.045	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.807	0.900	27.649	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.037	0.034	22.625	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.792	-0.887	23.487	0.137	0.137	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.043	-0.017	24.842	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.051	0.011	21.349	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.023	0.000	20.524	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	GLN	0	0.005	0.020	21.202	0.013	0.013	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.722	-0.812	23.501	0.013	0.013	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.013	-0.006	16.953	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.003	0.009	19.576	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.063	-0.047	20.598	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	203	ILE	0	-0.005	-0.016	19.838	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.001	-0.004	15.251	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	205	GLN	0	-0.028	-0.013	18.895	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.880	0.956	21.577	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.034	-0.005	18.510	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.006	0.014	20.041	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.008	-0.003	18.722	0.006	0.006	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.026	-0.023	15.809	0.027	0.027	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.024	0.030	14.236	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.867	0.922	9.157	0.095	0.095	0.000	0.000	0.000	0.000
210	A	213	ILE	0	0.029	0.021	11.280	-0.079	-0.079	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.748	0.857	3.192	-4.147	-3.017	0.109	-0.572	-0.667	0.005
212	A	215	GLY	0	0.015	-0.015	8.425	0.241	0.241	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.008	0.002	11.313	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.018	-0.027	14.193	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.018	-0.026	16.724	0.024	0.024	0.000	0.000	0.000	0.000
216	A	219	ASN	0	0.015	-0.022	19.818	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.019	0.019	20.448	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.001	-0.009	22.916	0.006	0.006	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.020	0.009	25.407	0.013	0.013	0.000	0.000	0.000	0.000
220	A	223	TYR	0	0.020	0.015	26.819	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.060	-0.025	24.970	0.004	0.004	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.071	0.046	24.900	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	226	TYR	0	0.037	-0.012	16.058	0.008	0.008	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.051	-0.037	20.881	0.017	0.017	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.034	0.013	22.915	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.015	0.000	26.539	0.006	0.006	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.048	-0.020	28.915	0.005	0.005	0.000	0.000	0.000	0.000
228	A	231	PRO	0	-0.019	0.012	28.942	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.058	0.028	30.830	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.078	0.037	33.588	0.003	0.003	0.000	0.000	0.000	0.000
231	A	234	TYR	0	0.035	0.031	31.453	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	THR	0	-0.084	-0.042	29.994	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.009	-0.026	32.032	0.006	0.006	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.009	-0.004	33.867	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.004	0.004	28.812	0.006	0.006	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.019	0.001	26.316	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	SER	0	-0.051	-0.038	24.070	0.014	0.014	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.001	-0.002	25.396	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.757	-0.846	23.067	0.040	0.040	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.698	-0.840	20.214	0.003	0.003	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.006	0.023	18.126	0.018	0.018	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.834	0.876	18.578	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.061	-0.031	20.881	0.024	0.024	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.042	0.021	15.452	0.015	0.015	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.013	-0.010	16.547	0.046	0.046	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.057	-0.035	17.551	0.041	0.041	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.023	0.019	17.089	0.012	0.012	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.020	-0.004	14.241	0.024	0.024	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.014	-0.027	15.858	0.085	0.085	0.000	0.000	0.000	0.000
250	A	253	ALA	0	0.019	0.017	18.298	0.010	0.010	0.000	0.000	0.000	0.000
251	A	254	MET	0	-0.038	-0.011	15.506	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.914	0.965	12.088	-0.520	-0.520	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.030	-0.009	16.027	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	ARG	1	0.781	0.887	18.667	-0.151	-0.151	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.029	-0.007	15.738	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.057	-0.024	14.344	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	PRO	0	-0.028	-0.034	10.104	0.085	0.085	0.000	0.000	0.000	0.000
258	A	261	THR	0	0.022	-0.009	10.376	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	262	GLN	0	-0.094	-0.040	7.025	0.106	0.106	0.000	0.000	0.000	0.000
260	A	263	PHE	0	0.043	0.029	10.440	-0.101	-0.101	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.074	-0.025	11.392	-0.063	-0.063	0.000	0.000	0.000	0.000
262	A	265	ILE	0	0.006	-0.005	13.783	0.038	0.038	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.706	-0.833	17.335	-0.141	-0.141	0.000	0.000	0.000	0.000
264	A	267	GLN	0	-0.030	-0.031	20.168	0.036	0.036	0.000	0.000	0.000	0.000
265	A	268	SER	0	0.034	0.013	22.317	0.009	0.009	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.791	0.863	24.391	0.066	0.066	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.030	-0.008	25.317	0.002	0.002	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.025	-0.006	28.092	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.008	0.011	30.944	0.003	0.003	0.000	0.000	0.000	0.000
270	A	273	SER	0	0.000	-0.025	33.485	0.002	0.002	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.014	-0.009	35.920	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	ALA	0	-0.019	0.018	34.812	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	ARG	1	0.813	0.907	29.469	0.016	0.016	0.000	0.000	0.000	0.000
274	A	277	SER	0	-0.001	-0.007	36.905	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.936	-0.967	37.501	0.005	0.005	0.000	0.000	0.000	0.000
276	A	279	TRP	0	-0.038	-0.019	27.578	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.020	0.010	32.500	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.026	0.012	34.119	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	282	TRP	0	0.046	0.013	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	283	CYS	0	-0.059	-0.032	32.912	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.025	-0.014	34.450	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.031	0.020	33.146	0.003	0.003	0.000	0.000	0.000	0.000
283	A	286	ASN	0	-0.069	-0.003	34.729	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	287	PRO	0	0.077	0.011	36.669	0.002	0.002	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.022	-0.019	31.495	0.002	0.002	0.000	0.000	0.000	0.000
286	A	289	GLY	0	0.020	0.014	30.912	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.024	-0.010	27.298	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.044	0.012	24.731	0.008	0.008	0.000	0.000	0.000	0.000
289	A	292	GLN	0	-0.087	-0.052	19.732	0.011	0.011	0.000	0.000	0.000	0.000
290	A	293	PRO	0	0.031	0.014	21.066	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	294	PHE	0	-0.034	-0.030	12.301	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	THR	0	0.071	0.038	15.142	0.004	0.004	0.000	0.000	0.000	0.000
293	A	296	THR	0	0.016	0.009	9.586	-0.037	-0.037	0.000	0.000	0.000	0.000
294	A	297	ASN	0	-0.044	-0.009	11.412	0.042	0.042	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.015	-0.001	11.756	0.028	0.028	0.000	0.000	0.000	0.000
296	A	299	ASN	0	-0.023	0.005	14.104	0.027	0.027	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.044	0.004	13.383	0.071	0.071	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.017	0.026	10.251	-0.033	-0.033	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.017	0.015	9.400	0.197	0.197	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.012	0.016	11.492	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	304	ASP	-1	-0.716	-0.798	6.921	-0.569	-0.569	0.000	0.000	0.000	0.000
302	A	305	ALA	0	-0.004	-0.011	9.140	-0.106	-0.106	0.000	0.000	0.000	0.000
303	A	306	ILE	0	0.020	0.036	12.143	0.044	0.044	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.001	-0.012	14.433	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	308	TRP	0	0.000	0.007	17.201	0.033	0.033	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.034	-0.029	18.755	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	310	LYS	1	0.830	0.932	21.407	0.076	0.076	0.000	0.000	0.000	0.000
308	A	311	PRO	0	0.031	0.010	25.176	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	312	GLY	0	0.026	0.011	27.160	0.010	0.010	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.060	0.027	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.868	-0.922	29.909	-0.093	-0.093	0.000	0.000	0.000	0.000
312	A	315	SER	0	0.002	-0.011	32.543	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.780	-0.864	31.574	-0.061	-0.061	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.010	-0.002	34.133	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.039	-0.006	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	320	GLY	0	0.065	0.041	38.986	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	321	MET	0	-0.007	0.018	39.297	0.001	0.001	0.000	0.000	0.000	0.000
318	A	322	GLY	0	0.024	0.007	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	323	GLY	0	0.002	-0.014	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	324	ALA	0	-0.037	0.005	39.708	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	325	PRO	0	0.022	0.028	38.737	0.002	0.002	0.000	0.000	0.000	0.000
322	A	326	ALA	0	0.027	-0.001	39.544	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	ALA	0	0.003	-0.012	34.250	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	328	GLY	0	-0.006	-0.004	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	329	MET	0	-0.043	-0.006	34.016	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	330	TRP	0	0.002	-0.003	31.589	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	331	PHE	0	0.032	0.001	36.176	0.005	0.005	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.740	-0.838	37.074	-0.056	-0.056	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.012	-0.004	38.279	0.000	0.000	0.000	0.000	0.000	0.000
330	A	334	TYR	0	-0.023	-0.032	32.274	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	335	ALA	0	0.054	0.032	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	336	GLN	0	0.001	0.001	34.548	0.002	0.002	0.000	0.000	0.000	0.000
333	A	337	MET	0	0.014	0.031	34.704	0.002	0.002	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.036	0.000	30.158	0.001	0.001	0.000	0.000	0.000	0.000
335	A	339	THR	0	0.006	-0.004	31.985	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	340	GLN	0	-0.025	-0.022	33.490	0.000	0.000	0.000	0.000	0.000	0.000
337	A	341	ASN	0	-0.114	-0.067	33.731	0.006	0.006	0.000	0.000	0.000	0.000
338	A	342	ALA	0	-0.053	-0.018	29.451	0.000	0.000	0.000	0.000	0.000	0.000
339	A	343	HIS	0	0.025	0.021	23.627	0.000	0.000	0.000	0.000	0.000	0.000
340	A	344	ASP	-1	-0.866	-0.932	27.936	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	345	GLU	-1	-0.933	-0.958	21.891	-0.094	-0.094	0.000	0.000	0.000	0.000
342	A	346	ILE	0	-0.091	-0.036	25.965	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.010	0.004	28.219	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)