FMO DATABASE

FMODB ID: 4JGMN

Calculation Name: 1D5Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D5Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACI0

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4208276.201958
FMO2-HF: Nuclear repulsion	4091531.377793
FMO2-HF: Total energy	-116744.824166
FMO2-MP2: Total energy	-117086.125235

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:GLN)

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

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.
-14.427	-8.775	9.212	-4.993	-9.873	0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.034

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	GLY	0	0.032	0.016	2.440	-9.460	-3.645	2.304	-3.862	-4.257	0.026
4	A	6	ILE	0	-0.003	0.011	1.776	-3.588	-4.841	6.104	-0.604	-4.248	-0.002
5	A	7	ILE	0	-0.009	-0.018	4.028	0.002	0.322	0.001	-0.062	-0.259	0.000
6	A	8	ARG	1	0.902	0.968	5.878	-2.787	-2.787	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.839	-0.923	7.145	1.883	1.883	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.072	-0.027	8.272	-0.331	-0.331	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.031	-0.034	10.143	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.042	0.030	11.877	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	13	TRP	0	0.005	0.011	13.147	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.029	-0.037	13.312	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.752	-0.853	16.215	0.134	0.134	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.042	0.024	17.868	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	17	HIS	1	0.816	0.889	17.709	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.045	0.001	19.001	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.806	-0.899	21.728	0.072	0.072	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.085	0.048	25.020	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.001	0.003	21.842	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.045	0.021	23.007	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.005	-0.035	18.360	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.030	0.025	19.691	0.004	0.004	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.839	-0.922	15.958	-0.323	-0.323	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.051	0.016	15.686	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.026	0.004	17.091	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.009	0.004	13.941	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.039	0.020	12.776	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.878	0.975	13.146	0.111	0.111	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.010	-0.012	9.769	0.054	0.054	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.001	-0.002	10.016	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.010	0.011	5.645	-0.197	-0.197	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.033	0.008	10.370	0.088	0.088	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.927	0.948	11.654	0.210	0.210	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.031	0.010	12.947	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.045	0.026	5.823	-0.112	-0.112	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.049	0.028	7.708	-0.191	-0.191	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.041	-0.027	8.146	-0.174	-0.174	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.926	0.955	9.117	0.566	0.566	0.000	0.000	0.000	0.000
39	A	41	MET	0	0.020	0.032	3.010	-1.644	-1.112	0.801	-0.393	-0.940	-0.001
40	A	42	PHE	0	0.027	-0.008	5.647	-0.239	-0.239	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.880	0.951	7.781	0.527	0.527	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.965	-0.966	5.528	-0.758	-0.758	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.016	0.008	4.029	-0.012	0.226	0.002	-0.072	-0.169	0.000
44	A	46	THR	0	0.001	-0.010	6.806	0.479	0.479	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.055	0.055	10.418	0.138	0.138	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.107	-0.076	11.977	0.093	0.093	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.002	-0.003	12.246	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.039	0.017	11.464	0.067	0.067	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.034	0.013	13.876	0.061	0.061	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.063	-0.046	17.386	0.035	0.035	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.049	0.036	15.368	0.027	0.027	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.058	0.029	15.514	0.039	0.039	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.938	0.966	18.871	0.128	0.128	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.052	0.025	20.837	0.014	0.014	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.776	0.887	18.596	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.855	0.923	21.481	0.057	0.057	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.006	0.006	24.451	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.016	-0.015	24.358	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.842	0.917	22.627	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.005	-0.013	27.335	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.007	0.011	29.634	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.023	0.004	28.751	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.021	0.006	31.324	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.046	-0.006	33.087	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.797	0.898	35.121	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.027	0.008	32.696	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.041	-0.010	34.779	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.072	0.029	37.661	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.805	0.901	33.478	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.114	0.066	39.295	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.040	-0.004	36.571	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.042	-0.019	36.186	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.788	-0.878	35.640	0.018	0.018	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.019	-0.008	32.332	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.014	-0.002	31.592	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.012	-0.006	30.907	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.027	-0.005	29.275	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.080	-0.039	26.196	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.820	0.904	24.633	0.008	0.008	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.007	0.014	26.874	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.921	-0.954	29.612	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.051	0.013	32.022	0.005	0.005	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.115	0.042	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	GLN	0	0.041	0.031	36.029	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.026	-0.011	30.220	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.033	0.022	30.596	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.030	0.007	32.180	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.862	0.938	33.100	0.039	0.039	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.008	-0.010	28.333	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.064	0.025	29.851	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.905	0.957	31.426	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.871	0.939	29.400	0.040	0.040	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.051	-0.018	25.015	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.009	-0.003	28.169	0.006	0.006	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.016	0.008	31.859	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.047	0.001	34.557	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.017	-0.013	35.629	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.041	0.022	35.222	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.058	0.023	36.922	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.001	0.006	40.408	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.003	0.012	32.548	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.761	0.866	38.029	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.862	0.918	39.581	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.081	-0.037	40.004	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.041	0.024	41.593	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.834	-0.891	40.631	0.059	0.059	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.021	-0.004	30.995	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.029	0.018	34.473	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.035	0.027	29.020	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.027	0.000	29.126	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.076	0.040	28.118	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.047	-0.019	25.686	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.956	0.995	18.238	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.019	0.017	21.371	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.001	0.001	18.138	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.040	-0.021	13.264	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.941	0.987	14.671	-0.363	-0.363	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.013	-0.019	7.811	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.005	-0.003	10.574	0.244	0.244	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.917	-0.937	12.661	1.116	1.116	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.010	-0.014	15.531	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.014	0.008	18.352	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.047	-0.020	21.714	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.035	0.016	24.371	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.849	-0.895	27.314	0.185	0.185	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.018	-0.025	29.860	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.962	0.991	32.807	-0.137	-0.137	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.017	-0.014	34.893	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.002	0.000	39.122	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.010	-0.005	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.019	-0.003	43.543	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.895	-0.950	47.278	0.062	0.062	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.862	-0.939	50.595	0.059	0.059	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.048	-0.027	50.027	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.009	-0.004	52.104	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.029	-0.006	48.436	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.037	-0.011	52.710	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.039	0.000	51.173	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.044	0.046	50.554	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.032	-0.025	48.835	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.001	0.015	46.361	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.001	0.005	46.282	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.031	-0.027	38.685	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.010	-0.015	40.967	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.009	0.006	35.786	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.062	-0.067	31.762	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.057	0.026	28.729	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.838	-0.915	28.198	0.088	0.088	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.038	0.031	30.221	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.010	0.003	33.372	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.028	0.011	32.444	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.905	-0.945	33.845	0.111	0.111	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.005	-0.021	36.034	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.833	0.901	36.840	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.016	-0.003	37.193	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.883	-0.921	39.263	0.069	0.069	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.062	-0.027	41.706	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.898	0.939	37.137	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.001	0.013	42.492	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.023	-0.029	44.396	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.051	0.034	47.537	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	TRP	0	0.029	-0.002	45.842	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.046	-0.037	44.536	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.914	-0.937	49.486	0.051	0.051	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.061	-0.040	51.160	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.037	-0.032	48.641	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	GLY	0	-0.020	0.010	52.792	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.105	-0.058	55.389	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.021	0.026	54.942	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.026	0.001	56.291	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.015	-0.013	55.737	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.008	-0.005	49.125	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.019	0.004	49.547	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.021	-0.016	47.696	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.030	-0.013	43.725	0.005	0.005	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.027	0.000	43.595	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.011	-0.003	43.404	0.007	0.007	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.047	0.022	42.021	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.031	-0.016	41.844	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	ASN	0	0.030	0.027	39.927	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.868	-0.934	42.197	0.059	0.059	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.040	-0.016	40.564	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.872	0.928	43.917	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.007	0.003	45.487	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.036	0.020	46.904	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.050	-0.040	48.903	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.929	-0.932	51.051	0.017	0.017	0.000	0.000	0.000	0.000
188	A	190	LYN	0	-0.005	0.000	47.568	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.757	-0.868	46.126	0.028	0.028	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.989	-1.013	42.176	0.016	0.016	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.928	-0.947	42.099	0.022	0.022	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.063	-0.057	39.708	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.854	-0.919	44.036	0.036	0.036	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.021	-0.024	40.116	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.011	-0.006	43.394	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.018	-0.026	39.522	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.032	0.004	44.383	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.044	-0.002	45.488	0.006	0.006	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.001	-0.008	46.885	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.006	0.007	48.132	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.058	0.027	50.555	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.012	-0.028	52.443	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.930	-0.962	55.844	0.057	0.057	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.031	-0.037	51.954	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.008	0.006	53.841	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.842	-0.905	55.300	0.045	0.045	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.047	-0.018	58.628	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.031	-0.023	57.042	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.062	-0.017	53.824	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.045	0.021	56.297	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.054	-0.040	55.221	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.034	0.026	55.282	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.051	-0.027	53.334	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.021	-0.004	55.451	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.025	-0.004	50.224	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	MET	0	0.012	0.009	53.116	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.026	0.006	46.157	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.007	-0.018	47.985	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.066	0.059	47.847	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	GLY	0	-0.053	-0.034	47.262	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.860	-0.900	42.807	0.090	0.090	0.000	0.000	0.000	0.000
222	A	224	TYR	0	-0.001	-0.025	40.459	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.035	-0.009	34.337	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	MET	0	-0.013	-0.011	36.620	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	PHE	0	-0.012	-0.017	30.495	0.006	0.006	0.000	0.000	0.000	0.000
226	A	228	THR	0	-0.012	-0.022	32.141	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.018	-0.031	27.319	0.026	0.026	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.876	-0.956	30.008	0.175	0.175	0.000	0.000	0.000	0.000
229	A	231	GLY	0	-0.017	-0.005	28.859	0.025	0.025	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.017	0.027	27.144	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.095	0.064	30.231	0.005	0.005	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.036	-0.032	28.554	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	235	GLY	0	-0.020	-0.007	26.857	0.008	0.008	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.034	0.019	27.704	0.008	0.008	0.000	0.000	0.000	0.000
235	A	237	GLN	0	0.052	0.015	28.158	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.977	-0.997	21.802	0.349	0.349	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.016	0.019	25.921	0.008	0.008	0.000	0.000	0.000	0.000
238	A	240	ILE	0	0.057	0.035	27.952	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.004	0.001	26.387	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.012	-0.003	23.017	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.060	0.047	25.729	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.050	-0.070	29.023	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.074	-0.042	25.837	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.142	-0.103	22.111	0.009	0.009	0.000	0.000	0.000	0.000
245	A	247	CYS	0	0.023	0.019	25.113	0.006	0.006	0.000	0.000	0.000	0.000
246	A	248	MET	0	0.027	0.030	27.694	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	249	PRO	0	-0.027	-0.048	26.316	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	250	MET	0	-0.040	0.007	21.782	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.013	0.017	26.582	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.051	-0.018	29.704	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.002	0.009	31.377	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.076	-0.055	34.410	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.823	0.902	36.960	-0.077	-0.077	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.854	0.912	38.616	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.966	0.971	42.364	-0.042	-0.042	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.025	0.006	44.381	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	GLN	0	0.014	0.018	43.478	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.783	-0.848	37.418	0.096	0.096	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.000	-0.012	40.251	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.724	-0.814	37.096	0.116	0.116	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.880	0.949	39.283	-0.111	-0.111	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.021	-0.050	36.279	0.011	0.011	0.000	0.000	0.000	0.000
263	A	265	TYR	0	0.018	-0.018	39.820	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.081	0.049	41.663	0.003	0.003	0.000	0.000	0.000	0.000
265	A	267	ALA	0	-0.076	-0.019	42.760	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.898	-0.965	40.901	0.117	0.117	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.875	-0.937	38.545	0.133	0.133	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.021	-0.011	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.828	0.912	35.118	-0.134	-0.134	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.041	0.033	40.341	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.015	-0.017	38.576	0.008	0.008	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.930	-0.945	37.225	0.115	0.115	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.907	0.933	30.532	-0.167	-0.167	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.039	0.021	30.880	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	ILE	0	0.052	0.027	33.467	0.010	0.010	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.073	-0.047	30.905	0.018	0.018	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.036	0.029	33.256	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.889	0.952	33.524	-0.118	-0.118	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.066	-0.026	34.734	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.805	-0.884	34.983	0.134	0.134	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.014	0.005	32.896	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.027	-0.014	36.170	0.005	0.005	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.002	-0.011	34.240	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.021	0.039	38.439	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	ILE	0	-0.018	-0.019	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.885	0.926	39.808	-0.062	-0.062	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.824	0.891	38.415	-0.094	-0.094	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.889	0.936	34.305	-0.079	-0.079	0.000	0.000	0.000	0.000
289	A	291	LEU	0	0.027	0.014	39.488	0.004	0.004	0.000	0.000	0.000	0.000
290	A	292	ALA	0	0.000	0.002	38.233	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	293	ALA	0	-0.011	-0.004	39.057	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.015	0.014	39.968	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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