FMO DATABASE

FMODB ID: GYN91

Calculation Name: 4A1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VB22

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4821271.634521
FMO2-HF: Nuclear repulsion	4687411.254322
FMO2-HF: Total energy	-133860.380199
FMO2-MP2: Total energy	-134248.480941

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:39:GLY)

Summations of interaction energy for fragment #1(A:39: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.
-7.298	-2.36	0.775	-2.374	-3.336	0.005

Interaction energy analysis for fragmet #1(A:39:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	41	SER	0	0.015	0.002	2.909	0.800	2.609	0.199	-0.847	-1.160	-0.002
4	A	42	MET	0	0.014	0.013	2.920	-4.062	-2.028	0.550	-0.990	-1.593	0.008
5	A	43	CYS	0	-0.067	-0.035	4.072	-0.958	-0.545	0.002	-0.187	-0.228	0.001
6	A	44	LEU	0	0.014	0.005	5.983	0.244	0.244	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.884	-0.947	7.812	0.516	0.516	0.000	0.000	0.000	0.000
8	A	46	LEU	0	-0.045	-0.018	6.711	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	47	ALA	0	0.003	-0.009	9.914	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	48	LEU	0	-0.015	-0.001	11.885	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	49	GLU	-1	-0.743	-0.829	13.241	0.198	0.198	0.000	0.000	0.000	0.000
12	A	50	GLY	0	0.016	0.003	14.038	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	51	GLU	-1	-0.868	-0.918	15.766	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	52	ARG	1	0.779	0.852	17.591	-0.170	-0.170	0.000	0.000	0.000	0.000
15	A	53	LEU	0	-0.044	-0.023	16.981	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	54	CYS	0	-0.075	-0.043	19.208	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	55	ASN	0	-0.041	-0.020	21.807	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	56	ALA	0	-0.043	-0.011	23.249	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	57	GLY	0	0.012	0.011	25.036	0.001	0.001	0.000	0.000	0.000	0.000
20	A	58	ASP	-1	-0.860	-0.921	22.572	0.082	0.082	0.000	0.000	0.000	0.000
21	A	59	CYS	0	0.015	-0.008	21.676	0.005	0.005	0.000	0.000	0.000	0.000
22	A	60	ARG	1	0.900	0.959	21.354	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	61	ALA	0	0.040	0.024	19.207	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	62	GLY	0	0.035	0.004	17.468	0.014	0.014	0.000	0.000	0.000	0.000
25	A	63	VAL	0	-0.049	-0.028	16.523	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	64	ALA	0	0.030	0.019	16.065	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	65	PHE	0	0.013	0.009	12.381	0.013	0.013	0.000	0.000	0.000	0.000
28	A	66	PHE	0	0.024	0.006	11.707	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	67	GLN	0	-0.054	-0.034	11.986	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	68	ALA	0	0.011	0.010	10.028	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	69	ALA	0	0.021	0.008	7.706	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	70	ILE	0	-0.029	-0.016	7.315	-0.328	-0.328	0.000	0.000	0.000	0.000
33	A	71	GLN	0	-0.083	-0.039	8.384	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	72	ALA	0	-0.005	0.004	3.538	-0.007	0.133	0.005	-0.031	-0.113	0.000
35	A	73	GLY	0	0.006	0.026	3.543	-1.302	-0.696	0.019	-0.269	-0.356	-0.002
36	A	74	THR	0	-0.012	-0.032	4.384	-1.708	-1.772	0.000	-0.050	0.114	0.000
37	A	75	GLU	-1	-0.903	-0.942	6.273	-0.739	-0.739	0.000	0.000	0.000	0.000
38	A	76	ASP	-1	-0.794	-0.854	8.393	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	77	LEU	0	0.039	0.003	10.836	0.016	0.016	0.000	0.000	0.000	0.000
40	A	78	ARG	1	0.904	0.935	12.927	0.351	0.351	0.000	0.000	0.000	0.000
41	A	79	THR	0	-0.021	-0.041	9.515	0.091	0.091	0.000	0.000	0.000	0.000
42	A	80	LEU	0	-0.002	0.012	10.622	0.057	0.057	0.000	0.000	0.000	0.000
43	A	81	SER	0	-0.004	-0.034	12.569	0.065	0.065	0.000	0.000	0.000	0.000
44	A	82	ALA	0	-0.018	-0.007	15.128	0.044	0.044	0.000	0.000	0.000	0.000
45	A	83	ILE	0	0.018	0.012	10.420	0.043	0.043	0.000	0.000	0.000	0.000
46	A	84	TYR	0	-0.023	-0.011	14.255	0.033	0.033	0.000	0.000	0.000	0.000
47	A	85	SER	0	0.027	-0.025	17.174	0.038	0.038	0.000	0.000	0.000	0.000
48	A	86	GLN	0	-0.097	-0.060	17.513	0.040	0.040	0.000	0.000	0.000	0.000
49	A	87	LEU	0	-0.002	0.011	15.091	0.023	0.023	0.000	0.000	0.000	0.000
50	A	88	GLY	0	0.004	0.002	19.097	0.015	0.015	0.000	0.000	0.000	0.000
51	A	89	ASN	0	-0.017	-0.028	22.303	0.014	0.014	0.000	0.000	0.000	0.000
52	A	90	ALA	0	0.039	0.033	21.014	0.010	0.010	0.000	0.000	0.000	0.000
53	A	91	TYR	0	0.010	-0.019	19.091	0.014	0.014	0.000	0.000	0.000	0.000
54	A	92	PHE	0	-0.032	-0.017	24.407	0.005	0.005	0.000	0.000	0.000	0.000
55	A	93	TYR	0	-0.028	-0.025	25.677	0.002	0.002	0.000	0.000	0.000	0.000
56	A	94	LEU	0	-0.051	-0.010	23.524	0.006	0.006	0.000	0.000	0.000	0.000
57	A	95	GLY	0	0.022	0.019	27.668	0.003	0.003	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.857	-0.909	25.880	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	97	TYR	0	0.059	0.000	26.857	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	98	ASN	0	-0.001	0.004	28.239	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	99	LYS	1	0.886	0.928	22.251	0.016	0.016	0.000	0.000	0.000	0.000
62	A	100	ALA	0	-0.011	0.013	23.237	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	101	MET	0	-0.001	0.015	24.563	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	102	GLN	0	-0.036	-0.009	21.177	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	103	TYR	0	0.042	0.015	16.266	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	104	HIS	0	0.036	0.023	20.814	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.924	0.969	23.412	0.094	0.094	0.000	0.000	0.000	0.000
68	A	106	HIS	0	-0.011	0.003	18.541	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	107	ASP	-1	-0.769	-0.822	19.432	-0.177	-0.177	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.030	-0.009	20.385	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	109	THR	0	-0.072	-0.058	21.647	0.007	0.007	0.000	0.000	0.000	0.000
72	A	110	LEU	0	0.013	0.020	14.954	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	111	ALA	0	0.061	0.018	19.484	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	112	LYS	1	0.825	0.893	21.491	0.111	0.111	0.000	0.000	0.000	0.000
75	A	113	SER	0	-0.032	-0.017	19.831	0.006	0.006	0.000	0.000	0.000	0.000
76	A	114	MET	0	-0.052	-0.014	17.702	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	115	ASN	0	-0.058	-0.019	20.590	0.018	0.018	0.000	0.000	0.000	0.000
78	A	116	ASP	-1	-0.812	-0.893	21.982	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	117	ARG	1	0.911	0.940	23.943	0.093	0.093	0.000	0.000	0.000	0.000
80	A	118	LEU	0	0.006	0.002	26.092	0.009	0.009	0.000	0.000	0.000	0.000
81	A	119	GLY	0	0.008	-0.002	23.061	0.006	0.006	0.000	0.000	0.000	0.000
82	A	120	GLU	-1	-0.736	-0.837	23.903	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	121	ALA	0	-0.016	0.009	26.110	0.008	0.008	0.000	0.000	0.000	0.000
84	A	122	LYS	1	0.955	0.990	23.697	0.111	0.111	0.000	0.000	0.000	0.000
85	A	123	SER	0	0.019	-0.008	22.927	0.007	0.007	0.000	0.000	0.000	0.000
86	A	124	SER	0	-0.075	-0.051	25.531	0.006	0.006	0.000	0.000	0.000	0.000
87	A	125	GLY	0	0.038	0.023	29.175	0.006	0.006	0.000	0.000	0.000	0.000
88	A	126	ASN	0	-0.029	-0.011	24.201	0.015	0.015	0.000	0.000	0.000	0.000
89	A	127	LEU	0	0.013	0.013	26.929	0.007	0.007	0.000	0.000	0.000	0.000
90	A	128	GLY	0	0.034	0.009	28.741	0.005	0.005	0.000	0.000	0.000	0.000
91	A	129	ASN	0	0.018	0.005	30.141	0.009	0.009	0.000	0.000	0.000	0.000
92	A	130	THR	0	-0.007	-0.020	28.300	0.006	0.006	0.000	0.000	0.000	0.000
93	A	131	LEU	0	0.007	-0.007	30.986	0.004	0.004	0.000	0.000	0.000	0.000
94	A	132	LYS	1	0.858	0.933	33.389	0.033	0.033	0.000	0.000	0.000	0.000
95	A	133	VAL	0	-0.061	-0.015	33.410	0.003	0.003	0.000	0.000	0.000	0.000
96	A	134	MET	0	-0.073	-0.029	31.065	0.000	0.000	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.032	0.023	35.381	0.000	0.000	0.000	0.000	0.000	0.000
98	A	136	ARG	1	0.788	0.850	31.827	0.046	0.046	0.000	0.000	0.000	0.000
99	A	137	PHE	0	0.039	-0.002	37.370	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.811	-0.900	39.435	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	139	GLU	-1	-0.789	-0.859	34.722	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	140	ALA	0	0.005	0.002	34.732	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	141	ALA	0	0.032	0.026	35.781	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	142	ILE	0	0.024	0.016	35.424	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	143	CYS	0	-0.085	-0.037	31.911	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	144	CYS	0	-0.005	-0.012	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	145	GLU	-1	-0.802	-0.913	35.323	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	146	ARG	1	0.798	0.898	30.205	0.083	0.083	0.000	0.000	0.000	0.000
109	A	147	HIS	0	0.021	0.002	32.008	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	148	LEU	0	0.017	0.008	33.249	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.047	-0.039	35.841	0.001	0.001	0.000	0.000	0.000	0.000
112	A	150	LEU	0	-0.059	-0.032	29.671	0.000	0.000	0.000	0.000	0.000	0.000
113	A	151	ALA	0	0.003	0.001	33.505	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	152	ARG	1	0.765	0.842	34.591	0.039	0.039	0.000	0.000	0.000	0.000
115	A	153	GLN	0	-0.045	-0.014	34.165	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	154	LEU	0	-0.037	-0.022	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	155	GLY	0	0.022	0.030	34.275	0.000	0.000	0.000	0.000	0.000	0.000
118	A	156	ASP	-1	-0.773	-0.861	31.860	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	157	ARG	1	0.928	0.931	35.036	0.032	0.032	0.000	0.000	0.000	0.000
120	A	158	LEU	0	0.010	0.018	34.569	0.002	0.002	0.000	0.000	0.000	0.000
121	A	159	SER	0	-0.112	-0.083	31.643	0.000	0.000	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.824	-0.886	34.023	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	161	GLY	0	0.045	0.025	37.506	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	ARG	1	0.845	0.906	31.867	0.050	0.050	0.000	0.000	0.000	0.000
125	A	163	ALA	0	0.012	0.020	35.063	0.001	0.001	0.000	0.000	0.000	0.000
126	A	164	LEU	0	0.006	0.011	36.206	0.001	0.001	0.000	0.000	0.000	0.000
127	A	165	TYR	0	-0.047	-0.023	37.575	0.002	0.002	0.000	0.000	0.000	0.000
128	A	166	ASN	0	-0.013	-0.018	33.205	0.005	0.005	0.000	0.000	0.000	0.000
129	A	167	LEU	0	0.013	0.011	37.312	0.001	0.001	0.000	0.000	0.000	0.000
130	A	168	GLY	0	0.049	0.024	39.755	0.002	0.002	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.038	-0.009	37.353	0.004	0.004	0.000	0.000	0.000	0.000
132	A	170	VAL	0	-0.049	-0.020	37.282	0.002	0.002	0.000	0.000	0.000	0.000
133	A	171	TYR	0	0.010	0.006	39.929	0.002	0.002	0.000	0.000	0.000	0.000
134	A	172	HIS	0	0.004	0.001	43.333	0.003	0.003	0.000	0.000	0.000	0.000
135	A	173	ALA	0	-0.034	-0.014	40.908	0.002	0.002	0.000	0.000	0.000	0.000
136	A	174	LYS	1	0.869	0.943	42.880	0.028	0.028	0.000	0.000	0.000	0.000
137	A	175	GLY	0	0.055	0.013	44.273	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.914	0.952	45.077	0.012	0.012	0.000	0.000	0.000	0.000
139	A	177	HIS	0	-0.031	-0.017	43.824	0.001	0.001	0.000	0.000	0.000	0.000
140	A	178	LEU	0	-0.035	-0.019	46.106	0.001	0.001	0.000	0.000	0.000	0.000
141	A	179	GLY	0	0.047	0.026	48.893	0.001	0.001	0.000	0.000	0.000	0.000
142	A	180	GLN	0	-0.019	-0.017	46.180	0.001	0.001	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.889	0.960	47.013	0.017	0.017	0.000	0.000	0.000	0.000
144	A	182	ASN	0	-0.045	-0.019	50.077	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	183	PRO	0	0.066	0.035	53.224	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	GLY	0	-0.010	0.007	55.576	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	LYS	1	0.810	0.898	57.373	0.013	0.013	0.000	0.000	0.000	0.000
148	A	186	PHE	0	0.056	0.036	55.268	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	187	GLY	0	0.009	-0.002	54.673	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	ASP	-1	-0.846	-0.922	55.074	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	189	ASP	-1	-0.740	-0.880	50.628	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	190	VAL	0	-0.046	-0.016	50.555	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	191	LYS	1	0.884	0.938	51.352	0.013	0.013	0.000	0.000	0.000	0.000
154	A	192	GLU	-1	-0.898	-0.927	48.200	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	193	ALA	0	-0.011	0.000	46.787	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	LEU	0	0.026	-0.004	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	THR	0	-0.011	-0.020	49.680	0.001	0.001	0.000	0.000	0.000	0.000
158	A	196	ARG	1	0.849	0.916	44.411	0.030	0.030	0.000	0.000	0.000	0.000
159	A	197	ALA	0	-0.042	-0.010	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	198	VAL	0	0.005	0.000	46.503	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	GLU	-1	-0.840	-0.907	47.807	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	200	PHE	0	0.021	0.007	42.936	0.000	0.000	0.000	0.000	0.000	0.000
163	A	201	TYR	0	-0.017	-0.038	41.784	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	GLN	0	0.012	-0.002	45.466	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	GLU	-1	-0.830	-0.890	44.545	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	204	ASN	0	0.005	-0.010	41.196	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	205	LEU	0	-0.030	-0.015	43.854	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	LYS	1	0.842	0.906	46.598	0.025	0.025	0.000	0.000	0.000	0.000
169	A	207	LEU	0	0.021	0.001	40.617	0.001	0.001	0.000	0.000	0.000	0.000
170	A	208	MET	0	-0.044	-0.026	39.841	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	ARG	1	0.887	0.928	44.029	0.016	0.016	0.000	0.000	0.000	0.000
172	A	210	ASP	-1	-0.826	-0.870	45.270	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	211	LEU	0	-0.063	-0.031	39.899	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	212	GLY	0	0.030	0.032	43.146	0.000	0.000	0.000	0.000	0.000	0.000
175	A	213	ASP	-1	-0.788	-0.879	39.394	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	214	ARG	1	0.814	0.846	42.555	0.010	0.010	0.000	0.000	0.000	0.000
177	A	215	GLY	0	0.057	0.028	41.995	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	ALA	0	-0.070	-0.047	40.269	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	GLN	0	0.027	0.015	41.956	0.000	0.000	0.000	0.000	0.000	0.000
180	A	218	GLY	0	0.039	0.033	45.384	0.000	0.000	0.000	0.000	0.000	0.000
181	A	219	ARG	1	0.870	0.925	38.436	0.018	0.018	0.000	0.000	0.000	0.000
182	A	220	ALA	0	0.007	0.009	43.054	0.000	0.000	0.000	0.000	0.000	0.000
183	A	221	CYS	0	-0.040	-0.014	44.771	0.000	0.000	0.000	0.000	0.000	0.000
184	A	222	GLY	0	0.033	0.016	46.624	0.001	0.001	0.000	0.000	0.000	0.000
185	A	223	ASN	0	-0.001	-0.003	41.822	0.002	0.002	0.000	0.000	0.000	0.000
186	A	224	LEU	0	-0.001	0.025	46.088	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	GLY	0	0.051	0.029	49.003	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	ASN	0	-0.046	-0.038	45.888	0.002	0.002	0.000	0.000	0.000	0.000
189	A	227	THR	0	-0.008	-0.019	47.696	0.000	0.000	0.000	0.000	0.000	0.000
190	A	228	TYR	0	0.019	-0.001	49.961	0.000	0.000	0.000	0.000	0.000	0.000
191	A	229	TYR	0	-0.039	-0.012	52.742	0.000	0.000	0.000	0.000	0.000	0.000
192	A	230	LEU	0	-0.056	-0.031	48.676	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	LEU	0	-0.053	-0.031	52.634	0.000	0.000	0.000	0.000	0.000	0.000
194	A	232	GLY	0	0.010	0.019	55.150	0.000	0.000	0.000	0.000	0.000	0.000
195	A	233	ASP	-1	-0.882	-0.927	56.943	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	234	PHE	0	0.044	-0.011	57.047	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	GLN	0	-0.001	0.002	58.971	0.001	0.001	0.000	0.000	0.000	0.000
198	A	236	ALA	0	0.041	0.020	56.113	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	ALA	0	-0.037	-0.016	54.327	0.000	0.000	0.000	0.000	0.000	0.000
200	A	238	ILE	0	0.007	0.007	54.781	0.000	0.000	0.000	0.000	0.000	0.000
201	A	239	GLU	-1	-0.883	-0.921	56.483	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	240	HIS	0	-0.039	-0.028	51.159	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	241	HIS	0	0.026	0.008	49.765	0.000	0.000	0.000	0.000	0.000	0.000
204	A	242	GLN	0	0.018	0.012	52.716	0.001	0.001	0.000	0.000	0.000	0.000
205	A	243	GLU	-1	-0.846	-0.901	50.909	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	244	ARG	1	0.809	0.909	44.289	0.007	0.007	0.000	0.000	0.000	0.000
207	A	245	LEU	0	0.025	0.016	49.439	0.001	0.001	0.000	0.000	0.000	0.000
208	A	246	ARG	1	0.875	0.928	51.866	0.008	0.008	0.000	0.000	0.000	0.000
209	A	247	ILE	0	0.044	0.024	46.572	0.001	0.001	0.000	0.000	0.000	0.000
210	A	248	ALA	0	-0.070	-0.040	47.204	0.000	0.000	0.000	0.000	0.000	0.000
211	A	249	ARG	1	0.883	0.930	48.166	0.001	0.001	0.000	0.000	0.000	0.000
212	A	250	GLU	-1	-0.815	-0.860	49.056	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	251	PHE	0	-0.039	-0.023	41.810	0.000	0.000	0.000	0.000	0.000	0.000
214	A	252	GLY	0	0.033	0.037	45.256	0.001	0.001	0.000	0.000	0.000	0.000
215	A	253	ASP	-1	-0.831	-0.919	43.622	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.850	0.865	45.488	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	255	ALA	0	0.096	0.049	43.703	0.000	0.000	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.090	-0.047	45.077	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	257	GLU	-1	-0.783	-0.875	46.625	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	ARG	1	0.804	0.896	46.361	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	259	ARG	1	0.885	0.937	42.900	0.003	0.003	0.000	0.000	0.000	0.000
222	A	260	ALA	0	0.004	0.001	48.599	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ASN	0	-0.009	-0.018	51.036	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	262	SER	0	0.033	0.033	51.317	0.000	0.000	0.000	0.000	0.000	0.000
225	A	263	ASN	0	-0.024	-0.018	49.013	0.000	0.000	0.000	0.000	0.000	0.000
226	A	264	LEU	0	-0.033	0.002	53.176	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	265	GLY	0	0.050	0.027	56.303	0.000	0.000	0.000	0.000	0.000	0.000
228	A	266	ASN	0	0.008	0.014	53.071	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.018	-0.034	55.711	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	268	HIS	0	-0.015	-0.020	58.209	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	ILE	0	-0.004	0.009	60.615	0.000	0.000	0.000	0.000	0.000	0.000
232	A	270	PHE	0	-0.051	-0.025	59.084	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	LEU	0	-0.039	-0.009	61.533	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	272	GLY	0	-0.014	-0.001	64.318	0.000	0.000	0.000	0.000	0.000	0.000
235	A	273	GLN	0	0.004	0.021	63.872	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	PHE	0	0.066	0.012	64.873	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	GLU	-1	-0.840	-0.925	65.575	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	ASP	-1	-0.892	-0.943	63.182	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	277	ALA	0	-0.031	-0.025	61.108	0.000	0.000	0.000	0.000	0.000	0.000
240	A	278	ALA	0	0.010	0.007	60.936	0.000	0.000	0.000	0.000	0.000	0.000
241	A	279	GLU	-1	-0.935	-0.960	60.667	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	HIS	1	0.895	0.942	57.494	0.002	0.002	0.000	0.000	0.000	0.000
243	A	281	TYR	0	0.020	-0.003	56.128	0.000	0.000	0.000	0.000	0.000	0.000
244	A	282	LYS	1	0.923	0.968	57.692	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	283	ARG	1	0.833	0.924	53.468	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.046	-0.059	52.538	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	LEU	0	0.003	0.001	53.466	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	ALA	0	-0.029	-0.015	54.843	0.001	0.001	0.000	0.000	0.000	0.000
249	A	287	LEU	0	-0.029	-0.020	50.512	0.001	0.001	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.014	0.009	50.118	0.001	0.001	0.000	0.000	0.000	0.000
251	A	289	VAL	0	-0.025	-0.010	50.417	0.001	0.001	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.877	-0.905	50.465	0.007	0.007	0.000	0.000	0.000	0.000
253	A	291	LEU	0	-0.051	-0.028	45.521	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	GLY	0	0.023	0.025	46.219	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	GLU	-1	-0.787	-0.853	45.579	0.005	0.005	0.000	0.000	0.000	0.000
256	A	294	ARG	1	0.820	0.871	47.743	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	295	GLU	-1	-0.836	-0.924	46.371	0.009	0.009	0.000	0.000	0.000	0.000
258	A	296	VAL	0	-0.041	-0.030	47.883	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	297	GLU	-1	-0.782	-0.864	50.680	0.008	0.008	0.000	0.000	0.000	0.000
260	A	298	ALA	0	0.057	0.039	53.091	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	299	GLN	0	0.042	0.020	51.388	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	SER	0	-0.032	-0.029	53.688	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	301	CYS	0	-0.068	-0.025	56.049	0.000	0.000	0.000	0.000	0.000	0.000
264	A	302	TYR	0	0.011	0.003	57.433	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	SER	0	0.001	0.004	56.785	0.000	0.000	0.000	0.000	0.000	0.000
266	A	304	LEU	0	-0.032	0.007	59.436	0.000	0.000	0.000	0.000	0.000	0.000
267	A	305	GLY	0	0.034	0.025	61.929	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	ASN	0	-0.057	-0.031	61.255	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	THR	0	-0.001	-0.022	62.373	0.000	0.000	0.000	0.000	0.000	0.000
270	A	308	TYR	0	0.032	0.002	64.994	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	THR	0	-0.040	-0.031	67.119	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	LEU	0	-0.049	-0.019	65.596	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	LEU	0	-0.052	-0.021	67.872	0.000	0.000	0.000	0.000	0.000	0.000
274	A	312	HIS	0	-0.017	-0.006	71.135	0.000	0.000	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.879	-0.930	71.318	0.002	0.002	0.000	0.000	0.000	0.000
276	A	314	PHE	0	0.015	-0.013	70.927	0.000	0.000	0.000	0.000	0.000	0.000
277	A	315	ASN	0	-0.006	0.009	71.117	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	THR	0	0.034	0.001	67.386	0.000	0.000	0.000	0.000	0.000	0.000
279	A	317	ALA	0	-0.061	-0.023	66.754	0.000	0.000	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.006	-0.007	66.131	0.000	0.000	0.000	0.000	0.000	0.000
281	A	319	GLU	-1	-0.918	-0.940	66.430	0.004	0.004	0.000	0.000	0.000	0.000
282	A	320	TYR	0	-0.019	-0.021	61.621	0.000	0.000	0.000	0.000	0.000	0.000
283	A	321	HIS	0	0.065	0.020	61.712	0.001	0.001	0.000	0.000	0.000	0.000
284	A	322	ASN	0	0.005	0.005	62.334	0.000	0.000	0.000	0.000	0.000	0.000
285	A	323	ARG	1	0.862	0.925	57.624	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	324	HIS	0	-0.027	-0.020	55.700	0.001	0.001	0.000	0.000	0.000	0.000
287	A	325	LEU	0	-0.001	-0.002	57.723	0.000	0.000	0.000	0.000	0.000	0.000
288	A	326	ALA	0	-0.001	0.006	58.696	0.000	0.000	0.000	0.000	0.000	0.000
289	A	327	ILE	0	0.005	0.005	53.183	0.001	0.001	0.000	0.000	0.000	0.000
290	A	328	ALA	0	-0.033	-0.016	53.917	0.001	0.001	0.000	0.000	0.000	0.000
291	A	329	GLN	0	-0.065	-0.053	54.226	0.001	0.001	0.000	0.000	0.000	0.000
292	A	330	GLU	-1	-0.875	-0.899	52.553	0.013	0.013	0.000	0.000	0.000	0.000
293	A	331	LEU	0	-0.031	-0.019	48.536	0.001	0.001	0.000	0.000	0.000	0.000
294	A	332	GLY	0	0.005	0.016	49.910	0.000	0.000	0.000	0.000	0.000	0.000
295	A	333	ASP	-1	-0.825	-0.911	51.274	0.004	0.004	0.000	0.000	0.000	0.000
296	A	334	ARG	1	0.984	0.969	52.572	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	335	ILE	0	-0.013	0.005	51.750	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	336	GLY	0	-0.015	-0.018	54.535	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	337	GLU	-1	-0.786	-0.889	56.053	0.007	0.007	0.000	0.000	0.000	0.000
300	A	338	ALA	0	0.031	0.026	58.575	0.000	0.000	0.000	0.000	0.000	0.000
301	A	339	ARG	1	0.836	0.922	54.072	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	340	ALA	0	0.007	0.022	60.123	0.000	0.000	0.000	0.000	0.000	0.000
303	A	341	CYS	0	-0.033	-0.008	61.833	0.000	0.000	0.000	0.000	0.000	0.000
304	A	342	TRP	0	-0.010	-0.007	62.178	0.000	0.000	0.000	0.000	0.000	0.000
305	A	343	SER	0	-0.014	-0.021	63.179	0.000	0.000	0.000	0.000	0.000	0.000
306	A	344	LEU	0	-0.023	-0.007	64.469	0.000	0.000	0.000	0.000	0.000	0.000
307	A	345	GLY	0	0.047	0.026	67.676	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	ASN	0	-0.014	-0.007	69.022	0.000	0.000	0.000	0.000	0.000	0.000
309	A	347	ALA	0	0.015	0.008	69.219	0.000	0.000	0.000	0.000	0.000	0.000
310	A	348	HIS	0	0.004	-0.014	70.292	0.000	0.000	0.000	0.000	0.000	0.000
311	A	349	SER	0	-0.024	-0.021	73.399	0.000	0.000	0.000	0.000	0.000	0.000
312	A	350	ALA	0	-0.057	-0.021	74.071	0.000	0.000	0.000	0.000	0.000	0.000
313	A	351	ILE	0	-0.031	-0.005	74.604	0.000	0.000	0.000	0.000	0.000	0.000
314	A	352	GLY	0	0.006	0.009	77.610	0.000	0.000	0.000	0.000	0.000	0.000
315	A	353	GLY	0	0.022	0.023	76.582	0.000	0.000	0.000	0.000	0.000	0.000
316	A	354	HIS	0	0.031	-0.008	76.144	0.000	0.000	0.000	0.000	0.000	0.000
317	A	355	GLU	-1	-0.826	-0.902	76.535	0.004	0.004	0.000	0.000	0.000	0.000
318	A	356	ARG	1	0.843	0.922	68.921	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	357	ALA	0	0.006	-0.003	72.173	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	LEU	0	0.013	0.016	71.806	0.000	0.000	0.000	0.000	0.000	0.000
321	A	359	LYS	1	0.886	0.945	71.360	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	360	TYR	0	0.016	0.012	66.285	0.000	0.000	0.000	0.000	0.000	0.000
323	A	361	ALA	0	0.010	0.007	67.312	0.000	0.000	0.000	0.000	0.000	0.000
324	A	362	GLU	-1	-0.897	-0.962	68.286	0.004	0.004	0.000	0.000	0.000	0.000
325	A	363	GLN	0	-0.037	-0.024	62.507	0.000	0.000	0.000	0.000	0.000	0.000
326	A	364	HIS	0	0.005	-0.011	62.351	0.000	0.000	0.000	0.000	0.000	0.000
327	A	365	LEU	0	-0.003	-0.002	63.647	0.000	0.000	0.000	0.000	0.000	0.000
328	A	366	GLN	0	-0.046	-0.016	63.913	0.000	0.000	0.000	0.000	0.000	0.000
329	A	367	LEU	0	-0.087	-0.029	58.861	0.000	0.000	0.000	0.000	0.000	0.000
330	A	368	ALA	0	-0.080	-0.034	59.448	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	ALA	0	0.029	0.000	58.015	0.000	0.000	0.000	0.000	0.000	0.000
332	A	372	ALA	0	0.048	0.014	59.535	0.000	0.000	0.000	0.000	0.000	0.000
333	A	373	ALA	0	0.012	0.010	62.057	0.000	0.000	0.000	0.000	0.000	0.000
334	A	374	ALA	0	0.014	0.008	61.408	0.000	0.000	0.000	0.000	0.000	0.000
335	A	375	ALA	0	0.035	0.021	63.379	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	ALA	0	0.001	-0.001	65.324	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	ALA	0	-0.008	-0.004	66.027	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	ALA	0	0.003	0.009	66.111	0.000	0.000	0.000	0.000	0.000	0.000
339	A	379	ALA	0	0.013	0.003	68.175	0.000	0.000	0.000	0.000	0.000	0.000
340	A	380	ALA	0	-0.023	-0.009	71.078	0.000	0.000	0.000	0.000	0.000	0.000
341	A	381	ALA	0	-0.014	-0.009	70.408	0.000	0.000	0.000	0.000	0.000	0.000
342	A	382	ALA	0	0.017	-0.004	72.060	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	ALA	0	-0.010	-0.009	73.724	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	ALA	0	-0.057	-0.025	75.413	0.000	0.000	0.000	0.000	0.000	0.000
345	A	385	ALA	0	-0.032	0.000	75.774	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	ALA	0	-0.060	-0.022	77.678	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:GLY)