FMO DATABASE

FMODB ID: VKR71

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	OptH
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	-4799139.728177
FMO2-HF: Nuclear repulsion	4665282.018507
FMO2-HF: Total energy	-133857.70967
FMO2-MP2: Total energy	-134245.899052

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.
-9.786	-8.662	9.162	-4.163	-6.121	0.012

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 : 0.027 / q_NPA : 0.004

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	-0.014	-0.014	2.340	1.712	3.612	1.464	-1.231	-2.133	-0.002
4	A	42	MET	0	0.023	0.016	2.180	-6.983	-8.290	7.667	-2.776	-3.584	0.012
5	A	43	CYS	0	-0.033	-0.009	3.928	-2.329	-1.904	0.033	-0.122	-0.335	0.002
6	A	44	LEU	0	-0.033	-0.017	5.905	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.864	-0.940	7.079	0.629	0.629	0.000	0.000	0.000	0.000
8	A	46	LEU	0	-0.045	-0.011	6.812	-0.305	-0.305	0.000	0.000	0.000	0.000
9	A	47	ALA	0	0.016	-0.002	9.815	-0.182	-0.182	0.000	0.000	0.000	0.000
10	A	48	LEU	0	-0.018	-0.014	11.161	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	49	GLU	-1	-0.777	-0.846	12.755	0.260	0.260	0.000	0.000	0.000	0.000
12	A	50	GLY	0	0.006	-0.013	13.992	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	51	GLU	-1	-0.921	-0.951	15.737	0.119	0.119	0.000	0.000	0.000	0.000
14	A	52	ARG	1	0.793	0.865	17.335	-0.287	-0.287	0.000	0.000	0.000	0.000
15	A	53	LEU	0	-0.018	-0.007	17.237	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	54	CYS	0	-0.063	-0.032	20.144	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	55	ASN	0	-0.023	-0.008	21.819	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	56	ALA	0	-0.045	0.005	23.363	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.014	-0.008	25.164	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	58	ASP	-1	-0.905	-0.952	22.623	0.125	0.125	0.000	0.000	0.000	0.000
21	A	59	CYS	0	0.018	-0.012	21.957	0.011	0.011	0.000	0.000	0.000	0.000
22	A	60	ARG	1	0.937	0.975	21.296	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	61	ALA	0	0.077	0.046	19.575	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	62	GLY	0	0.055	0.019	17.677	0.025	0.025	0.000	0.000	0.000	0.000
25	A	63	VAL	0	-0.046	-0.031	16.662	0.009	0.009	0.000	0.000	0.000	0.000
26	A	64	ALA	0	0.000	0.007	16.315	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	65	PHE	0	0.029	0.021	12.203	0.003	0.003	0.000	0.000	0.000	0.000
28	A	66	PHE	0	0.008	-0.003	11.892	0.018	0.018	0.000	0.000	0.000	0.000
29	A	67	GLN	0	-0.070	-0.044	12.423	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	68	ALA	0	0.006	0.008	10.029	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	69	ALA	0	0.018	0.006	7.903	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	70	ILE	0	-0.023	-0.011	7.782	-0.233	-0.233	0.000	0.000	0.000	0.000
33	A	71	GLN	0	-0.051	-0.013	8.805	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	72	ALA	0	-0.052	-0.025	3.887	-0.087	0.001	0.000	-0.016	-0.071	0.000
35	A	73	GLY	0	0.022	0.034	4.784	-0.529	-0.437	-0.001	-0.005	-0.086	0.000
36	A	74	THR	0	-0.022	-0.044	5.029	-0.767	-0.841	-0.001	-0.013	0.088	0.000
37	A	75	GLU	-1	-0.927	-0.959	6.615	-0.678	-0.678	0.000	0.000	0.000	0.000
38	A	76	ASP	-1	-0.907	-0.947	8.746	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	77	LEU	0	0.041	-0.001	10.921	0.044	0.044	0.000	0.000	0.000	0.000
40	A	78	ARG	1	1.000	1.015	13.677	0.061	0.061	0.000	0.000	0.000	0.000
41	A	79	THR	0	0.016	-0.002	9.974	0.084	0.084	0.000	0.000	0.000	0.000
42	A	80	LEU	0	-0.007	0.010	11.173	0.043	0.043	0.000	0.000	0.000	0.000
43	A	81	SER	0	-0.026	-0.036	12.733	0.039	0.039	0.000	0.000	0.000	0.000
44	A	82	ALA	0	-0.034	-0.019	15.368	0.026	0.026	0.000	0.000	0.000	0.000
45	A	83	ILE	0	0.000	0.011	10.474	0.023	0.023	0.000	0.000	0.000	0.000
46	A	84	TYR	0	0.004	-0.002	14.884	0.013	0.013	0.000	0.000	0.000	0.000
47	A	85	SER	0	-0.006	0.003	17.434	0.021	0.021	0.000	0.000	0.000	0.000
48	A	86	GLN	0	-0.050	-0.049	17.631	0.019	0.019	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.009	0.013	15.700	0.008	0.008	0.000	0.000	0.000	0.000
50	A	88	GLY	0	-0.007	-0.005	19.316	0.002	0.002	0.000	0.000	0.000	0.000
51	A	89	ASN	0	-0.011	-0.024	22.490	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	90	ALA	0	0.026	0.028	21.460	0.002	0.002	0.000	0.000	0.000	0.000
53	A	91	TYR	0	0.004	-0.015	19.512	0.003	0.003	0.000	0.000	0.000	0.000
54	A	92	PHE	0	-0.027	-0.015	24.720	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	93	TYR	0	-0.029	-0.032	25.840	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	94	LEU	0	-0.083	-0.025	24.087	0.001	0.001	0.000	0.000	0.000	0.000
57	A	95	GLY	0	0.025	0.022	28.282	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.904	-0.942	26.473	0.003	0.003	0.000	0.000	0.000	0.000
59	A	97	TYR	0	0.044	-0.013	27.392	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	98	ASN	0	0.012	0.009	28.738	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	99	LYS	1	0.935	0.984	21.845	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	100	ALA	0	0.014	0.021	23.834	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	101	MET	0	-0.007	-0.007	25.065	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	102	GLN	0	-0.048	-0.021	21.338	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	103	TYR	0	0.022	0.001	17.089	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	104	HIS	0	0.033	0.020	21.367	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.931	0.968	23.837	0.046	0.046	0.000	0.000	0.000	0.000
68	A	106	HIS	0	-0.012	0.006	19.069	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	107	ASP	-1	-0.782	-0.860	19.662	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.024	-0.005	20.662	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	109	THR	0	-0.075	-0.047	22.337	0.001	0.001	0.000	0.000	0.000	0.000
72	A	110	LEU	0	0.025	0.018	15.614	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	111	ALA	0	0.076	0.025	20.163	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	112	LYS	1	0.839	0.907	21.937	0.060	0.060	0.000	0.000	0.000	0.000
75	A	113	SER	0	-0.037	-0.021	20.692	0.002	0.002	0.000	0.000	0.000	0.000
76	A	114	MET	0	-0.055	-0.005	18.119	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	115	ASN	0	-0.065	-0.028	21.326	0.009	0.009	0.000	0.000	0.000	0.000
78	A	116	ASP	-1	-0.819	-0.890	21.632	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	117	ARG	1	0.974	0.975	24.084	0.044	0.044	0.000	0.000	0.000	0.000
80	A	118	LEU	0	0.036	0.016	26.120	0.004	0.004	0.000	0.000	0.000	0.000
81	A	119	GLY	0	0.007	0.005	23.245	0.006	0.006	0.000	0.000	0.000	0.000
82	A	120	GLU	-1	-0.775	-0.919	24.111	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	121	ALA	0	-0.067	-0.027	26.172	0.004	0.004	0.000	0.000	0.000	0.000
84	A	122	LYS	1	0.976	0.977	24.407	0.004	0.004	0.000	0.000	0.000	0.000
85	A	123	SER	0	-0.008	-0.013	23.086	0.003	0.003	0.000	0.000	0.000	0.000
86	A	124	SER	0	-0.056	-0.026	25.811	0.002	0.002	0.000	0.000	0.000	0.000
87	A	125	GLY	0	0.026	0.020	29.341	0.002	0.002	0.000	0.000	0.000	0.000
88	A	126	ASN	0	-0.006	0.000	24.759	0.006	0.006	0.000	0.000	0.000	0.000
89	A	127	LEU	0	0.022	0.006	27.473	0.003	0.003	0.000	0.000	0.000	0.000
90	A	128	GLY	0	0.008	-0.008	29.070	0.002	0.002	0.000	0.000	0.000	0.000
91	A	129	ASN	0	-0.030	-0.020	31.105	0.002	0.002	0.000	0.000	0.000	0.000
92	A	130	THR	0	0.022	-0.003	28.712	0.003	0.003	0.000	0.000	0.000	0.000
93	A	131	LEU	0	0.022	-0.001	31.397	0.001	0.001	0.000	0.000	0.000	0.000
94	A	132	LYS	1	0.916	0.973	33.813	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	133	VAL	0	-0.088	-0.028	33.912	0.001	0.001	0.000	0.000	0.000	0.000
96	A	134	MET	0	-0.047	-0.016	31.818	0.000	0.000	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.014	0.011	36.035	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	136	ARG	1	0.792	0.880	33.056	0.018	0.018	0.000	0.000	0.000	0.000
99	A	137	PHE	0	0.043	-0.006	37.627	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.860	-0.923	39.862	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	139	GLU	-1	-0.810	-0.895	35.261	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	140	ALA	0	-0.016	0.003	35.243	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	141	ALA	0	0.031	0.010	36.177	0.000	0.000	0.000	0.000	0.000	0.000
104	A	142	ILE	0	0.019	0.025	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	143	CYS	0	-0.047	-0.013	32.056	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	144	CYS	0	-0.021	-0.030	33.617	0.000	0.000	0.000	0.000	0.000	0.000
107	A	145	GLU	-1	-0.841	-0.928	35.470	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	146	ARG	1	0.869	0.959	30.798	0.039	0.039	0.000	0.000	0.000	0.000
109	A	147	HIS	0	-0.007	-0.007	32.128	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	148	LEU	0	0.005	0.015	33.218	0.000	0.000	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.042	-0.036	35.993	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	LEU	0	-0.082	-0.033	29.823	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	ALA	0	-0.009	0.002	33.769	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	ARG	1	0.831	0.886	34.621	0.011	0.011	0.000	0.000	0.000	0.000
115	A	153	GLN	0	-0.071	-0.022	34.541	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	154	LEU	0	-0.073	-0.053	30.270	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	155	GLY	0	0.033	0.041	34.465	0.001	0.001	0.000	0.000	0.000	0.000
118	A	156	ASP	-1	-0.894	-0.947	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	157	ARG	1	1.030	1.001	35.268	0.002	0.002	0.000	0.000	0.000	0.000
120	A	158	LEU	0	0.055	0.033	34.699	0.001	0.001	0.000	0.000	0.000	0.000
121	A	159	SER	0	-0.083	-0.035	32.256	0.002	0.002	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.816	-0.917	34.088	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	161	GLY	0	0.033	0.016	37.325	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	ARG	1	0.916	0.958	30.986	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	163	ALA	0	0.021	0.022	35.371	0.000	0.000	0.000	0.000	0.000	0.000
126	A	164	LEU	0	0.006	0.008	36.465	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	TYR	0	-0.021	-0.009	37.604	0.001	0.001	0.000	0.000	0.000	0.000
128	A	166	ASN	0	-0.033	-0.032	33.474	0.003	0.003	0.000	0.000	0.000	0.000
129	A	167	LEU	0	0.029	0.020	37.636	0.000	0.000	0.000	0.000	0.000	0.000
130	A	168	GLY	0	0.060	0.027	39.999	0.000	0.000	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.022	0.006	37.784	0.001	0.001	0.000	0.000	0.000	0.000
132	A	170	VAL	0	-0.028	-0.012	37.801	0.001	0.001	0.000	0.000	0.000	0.000
133	A	171	TYR	0	-0.002	0.002	40.500	0.000	0.000	0.000	0.000	0.000	0.000
134	A	172	HIS	0	0.011	0.024	43.716	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ALA	0	-0.049	-0.031	41.270	0.000	0.000	0.000	0.000	0.000	0.000
136	A	174	LYS	1	0.952	0.980	43.231	0.007	0.007	0.000	0.000	0.000	0.000
137	A	175	GLY	0	0.047	0.009	44.721	0.000	0.000	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.939	0.978	45.629	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	177	HIS	0	-0.036	-0.022	44.498	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	LEU	0	-0.008	-0.017	46.645	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	GLY	0	0.037	0.029	49.392	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	GLN	0	-0.055	-0.033	45.968	0.001	0.001	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.931	0.977	47.901	0.003	0.003	0.000	0.000	0.000	0.000
144	A	182	ASN	0	-0.057	-0.044	50.662	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	183	PRO	0	0.073	0.054	53.929	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	GLY	0	-0.030	-0.003	55.993	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	LYS	1	0.939	0.957	57.758	0.002	0.002	0.000	0.000	0.000	0.000
148	A	186	PHE	0	0.037	0.026	55.280	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	GLY	0	-0.054	-0.044	56.441	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	ASP	-1	-0.831	-0.921	56.002	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	189	ASP	-1	-0.852	-0.907	51.376	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	190	VAL	0	-0.050	-0.039	51.374	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	LYS	1	0.971	0.984	51.776	0.001	0.001	0.000	0.000	0.000	0.000
154	A	192	GLU	-1	-0.912	-0.934	50.878	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	193	ALA	0	-0.066	-0.027	47.440	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	LEU	0	0.026	-0.010	48.319	0.000	0.000	0.000	0.000	0.000	0.000
157	A	195	THR	0	0.009	0.001	50.066	0.001	0.001	0.000	0.000	0.000	0.000
158	A	196	ARG	1	0.966	0.992	45.132	0.008	0.008	0.000	0.000	0.000	0.000
159	A	197	ALA	0	-0.041	-0.014	45.814	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	VAL	0	-0.005	-0.001	46.786	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	GLU	-1	-0.910	-0.953	48.500	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	200	PHE	0	0.010	0.002	43.042	0.000	0.000	0.000	0.000	0.000	0.000
163	A	201	TYR	0	-0.026	-0.054	42.301	0.001	0.001	0.000	0.000	0.000	0.000
164	A	202	GLN	0	0.016	0.002	45.857	0.001	0.001	0.000	0.000	0.000	0.000
165	A	203	GLU	-1	-0.882	-0.922	45.069	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	204	ASN	0	0.004	-0.017	41.077	0.000	0.000	0.000	0.000	0.000	0.000
167	A	205	LEU	0	-0.045	-0.027	43.905	0.001	0.001	0.000	0.000	0.000	0.000
168	A	206	LYS	1	0.975	0.984	46.528	0.002	0.002	0.000	0.000	0.000	0.000
169	A	207	LEU	0	0.022	0.028	40.525	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	MET	0	-0.054	-0.036	40.031	0.001	0.001	0.000	0.000	0.000	0.000
171	A	209	ARG	1	0.921	0.964	44.038	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	210	ASP	-1	-0.946	-0.952	45.697	0.002	0.002	0.000	0.000	0.000	0.000
173	A	211	LEU	0	-0.113	-0.070	39.746	0.000	0.000	0.000	0.000	0.000	0.000
174	A	212	GLY	0	0.025	0.026	43.386	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	ASP	-1	-0.882	-0.937	39.381	0.018	0.018	0.000	0.000	0.000	0.000
176	A	214	ARG	1	0.903	0.910	42.811	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	215	GLY	0	0.068	0.031	41.943	0.000	0.000	0.000	0.000	0.000	0.000
178	A	216	ALA	0	-0.062	-0.044	40.101	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	GLN	0	0.018	0.002	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	218	GLY	0	0.031	0.020	45.248	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	ARG	1	0.911	0.959	38.341	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	220	ALA	0	-0.002	0.002	43.587	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	CYS	0	-0.028	0.004	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	222	GLY	0	0.014	0.011	46.877	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ASN	0	-0.018	-0.018	41.923	0.000	0.000	0.000	0.000	0.000	0.000
186	A	224	LEU	0	0.009	0.026	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	225	GLY	0	0.034	0.021	49.135	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	226	ASN	0	-0.053	-0.044	46.675	0.000	0.000	0.000	0.000	0.000	0.000
189	A	227	THR	0	-0.020	-0.010	47.903	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	228	TYR	0	0.067	0.010	50.285	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	229	TYR	0	-0.032	0.003	53.117	0.000	0.000	0.000	0.000	0.000	0.000
192	A	230	LEU	0	-0.045	-0.019	49.234	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	LEU	0	-0.056	-0.038	53.304	0.000	0.000	0.000	0.000	0.000	0.000
194	A	232	GLY	0	-0.001	0.009	55.543	0.000	0.000	0.000	0.000	0.000	0.000
195	A	233	ASP	-1	-0.894	-0.941	57.246	0.003	0.003	0.000	0.000	0.000	0.000
196	A	234	PHE	0	0.021	-0.016	57.600	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	GLN	0	0.009	-0.003	59.119	0.001	0.001	0.000	0.000	0.000	0.000
198	A	236	ALA	0	0.067	0.043	56.562	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	ALA	0	-0.060	-0.028	54.591	0.001	0.001	0.000	0.000	0.000	0.000
200	A	238	ILE	0	0.012	0.010	54.932	0.001	0.001	0.000	0.000	0.000	0.000
201	A	239	GLU	-1	-0.855	-0.907	56.789	0.006	0.006	0.000	0.000	0.000	0.000
202	A	240	HIS	0	-0.071	-0.041	51.382	0.000	0.000	0.000	0.000	0.000	0.000
203	A	241	HIS	0	0.029	0.004	50.107	0.002	0.002	0.000	0.000	0.000	0.000
204	A	242	GLN	0	0.000	-0.004	52.947	0.001	0.001	0.000	0.000	0.000	0.000
205	A	243	GLU	-1	-0.819	-0.926	51.054	0.010	0.010	0.000	0.000	0.000	0.000
206	A	244	ARG	1	0.830	0.926	44.030	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	245	LEU	0	0.001	-0.008	49.566	0.002	0.002	0.000	0.000	0.000	0.000
208	A	246	ARG	1	0.917	0.974	51.646	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	247	ILE	0	0.002	0.002	46.497	0.001	0.001	0.000	0.000	0.000	0.000
210	A	248	ALA	0	-0.033	-0.014	47.023	0.001	0.001	0.000	0.000	0.000	0.000
211	A	249	ARG	1	0.876	0.911	48.018	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	250	GLU	-1	-0.895	-0.907	48.869	0.015	0.015	0.000	0.000	0.000	0.000
213	A	251	PHE	0	-0.044	-0.027	42.524	0.001	0.001	0.000	0.000	0.000	0.000
214	A	252	GLY	0	0.006	0.024	45.196	0.002	0.002	0.000	0.000	0.000	0.000
215	A	253	ASP	-1	-0.899	-0.949	43.286	0.027	0.027	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.865	0.891	45.473	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	255	ALA	0	0.095	0.045	43.598	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.093	-0.050	44.645	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	257	GLU	-1	-0.766	-0.866	46.257	0.017	0.017	0.000	0.000	0.000	0.000
220	A	258	ARG	1	0.880	0.961	46.327	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	259	ARG	1	0.905	0.956	42.945	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	260	ALA	0	0.002	0.009	48.940	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ASN	0	0.000	-0.010	51.211	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	262	SER	0	0.071	0.036	51.368	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	263	ASN	0	-0.089	-0.043	48.950	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	264	LEU	0	0.007	0.005	53.383	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	265	GLY	0	0.024	0.029	56.482	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	266	ASN	0	0.027	0.026	53.828	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.024	-0.038	56.150	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	268	HIS	0	-0.012	-0.009	58.599	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	ILE	0	-0.008	0.014	60.856	0.000	0.000	0.000	0.000	0.000	0.000
232	A	270	PHE	0	-0.089	-0.037	59.220	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	LEU	0	-0.022	-0.005	61.953	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	272	GLY	0	-0.043	-0.010	64.721	0.000	0.000	0.000	0.000	0.000	0.000
235	A	273	GLN	0	0.014	0.010	64.812	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	PHE	0	0.058	0.005	65.451	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	GLU	-1	-0.849	-0.927	65.887	0.008	0.008	0.000	0.000	0.000	0.000
238	A	276	ASP	-1	-0.854	-0.924	63.525	0.009	0.009	0.000	0.000	0.000	0.000
239	A	277	ALA	0	-0.044	-0.028	61.484	0.001	0.001	0.000	0.000	0.000	0.000
240	A	278	ALA	0	0.016	0.008	61.217	0.001	0.001	0.000	0.000	0.000	0.000
241	A	279	GLU	-1	-0.962	-0.973	61.811	0.012	0.012	0.000	0.000	0.000	0.000
242	A	280	HIS	1	0.899	0.931	57.486	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	281	TYR	0	0.042	0.009	56.706	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	LYS	1	0.942	0.983	57.699	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	283	ARG	1	0.865	0.962	54.573	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.026	-0.049	52.566	0.001	0.001	0.000	0.000	0.000	0.000
247	A	285	LEU	0	-0.015	-0.009	53.576	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	ALA	0	-0.030	-0.020	54.768	0.001	0.001	0.000	0.000	0.000	0.000
249	A	287	LEU	0	-0.028	-0.026	50.877	0.001	0.001	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.019	0.011	50.210	0.001	0.001	0.000	0.000	0.000	0.000
251	A	289	VAL	0	-0.028	-0.001	50.571	0.001	0.001	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.874	-0.915	49.908	0.025	0.025	0.000	0.000	0.000	0.000
253	A	291	LEU	0	-0.066	-0.048	45.519	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	GLY	0	0.019	0.023	46.477	0.002	0.002	0.000	0.000	0.000	0.000
255	A	293	GLU	-1	-0.869	-0.932	45.683	0.025	0.025	0.000	0.000	0.000	0.000
256	A	294	ARG	1	0.847	0.881	47.877	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	295	GLU	-1	-0.808	-0.911	46.787	0.023	0.023	0.000	0.000	0.000	0.000
258	A	296	VAL	0	-0.073	-0.030	47.775	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	297	GLU	-1	-0.810	-0.907	50.529	0.019	0.019	0.000	0.000	0.000	0.000
260	A	298	ALA	0	0.033	0.019	52.974	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	299	GLN	0	0.081	0.045	51.748	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	300	SER	0	-0.039	-0.021	53.923	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	301	CYS	0	-0.055	-0.013	56.246	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	302	TYR	0	0.035	0.015	57.757	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	SER	0	-0.045	-0.019	57.068	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	304	LEU	0	-0.051	-0.008	59.638	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	305	GLY	0	0.035	0.017	62.182	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	ASN	0	-0.072	-0.055	61.627	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	307	THR	0	0.013	-0.014	62.592	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	308	TYR	0	0.035	0.007	65.220	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	THR	0	-0.028	-0.003	67.604	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	LEU	0	-0.061	-0.022	66.123	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	LEU	0	-0.054	-0.028	68.253	0.000	0.000	0.000	0.000	0.000	0.000
274	A	312	HIS	0	-0.012	0.012	71.413	0.000	0.000	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.919	-0.951	71.052	0.009	0.009	0.000	0.000	0.000	0.000
276	A	314	PHE	0	0.042	-0.006	71.084	0.000	0.000	0.000	0.000	0.000	0.000
277	A	315	ASN	0	0.034	0.014	71.235	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	THR	0	0.044	0.036	68.021	0.000	0.000	0.000	0.000	0.000	0.000
279	A	317	ALA	0	-0.024	-0.018	67.000	0.001	0.001	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.026	-0.022	66.416	0.000	0.000	0.000	0.000	0.000	0.000
281	A	319	GLU	-1	-0.940	-0.950	66.671	0.012	0.012	0.000	0.000	0.000	0.000
282	A	320	TYR	0	-0.024	-0.021	61.796	0.001	0.001	0.000	0.000	0.000	0.000
283	A	321	HIS	0	0.031	0.002	62.024	0.001	0.001	0.000	0.000	0.000	0.000
284	A	322	ASN	0	-0.013	-0.003	62.575	0.000	0.000	0.000	0.000	0.000	0.000
285	A	323	ARG	1	0.869	0.922	57.672	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	324	HIS	0	-0.031	-0.021	56.121	0.001	0.001	0.000	0.000	0.000	0.000
287	A	325	LEU	0	-0.020	0.003	57.791	0.000	0.000	0.000	0.000	0.000	0.000
288	A	326	ALA	0	0.016	0.012	58.789	0.000	0.000	0.000	0.000	0.000	0.000
289	A	327	ILE	0	-0.014	-0.002	53.264	0.001	0.001	0.000	0.000	0.000	0.000
290	A	328	ALA	0	0.012	0.001	54.259	0.001	0.001	0.000	0.000	0.000	0.000
291	A	329	GLN	0	-0.056	-0.032	54.565	0.001	0.001	0.000	0.000	0.000	0.000
292	A	330	GLU	-1	-0.852	-0.888	52.016	0.023	0.023	0.000	0.000	0.000	0.000
293	A	331	LEU	0	-0.066	-0.036	49.247	0.001	0.001	0.000	0.000	0.000	0.000
294	A	332	GLY	0	-0.010	0.006	50.151	0.000	0.000	0.000	0.000	0.000	0.000
295	A	333	ASP	-1	-0.882	-0.939	51.152	0.015	0.015	0.000	0.000	0.000	0.000
296	A	334	ARG	1	0.991	0.968	52.473	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	335	ILE	0	-0.008	0.007	51.878	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	336	GLY	0	-0.006	-0.004	54.693	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	337	GLU	-1	-0.844	-0.927	56.290	0.014	0.014	0.000	0.000	0.000	0.000
300	A	338	ALA	0	0.032	0.013	58.590	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	339	ARG	1	0.861	0.915	55.352	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	340	ALA	0	0.010	0.013	60.276	0.000	0.000	0.000	0.000	0.000	0.000
303	A	341	CYS	0	-0.031	0.004	62.031	0.000	0.000	0.000	0.000	0.000	0.000
304	A	342	TRP	0	-0.019	-0.009	62.569	0.000	0.000	0.000	0.000	0.000	0.000
305	A	343	SER	0	0.014	-0.001	64.109	0.000	0.000	0.000	0.000	0.000	0.000
306	A	344	LEU	0	-0.011	-0.011	64.789	0.000	0.000	0.000	0.000	0.000	0.000
307	A	345	GLY	0	0.031	0.023	67.763	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	ASN	0	-0.010	-0.016	69.413	0.000	0.000	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.004	0.005	69.304	0.000	0.000	0.000	0.000	0.000	0.000
310	A	348	HIS	0	0.006	-0.018	70.362	0.000	0.000	0.000	0.000	0.000	0.000
311	A	349	SER	0	0.026	0.017	73.696	0.000	0.000	0.000	0.000	0.000	0.000
312	A	350	ALA	0	-0.070	0.000	74.435	0.000	0.000	0.000	0.000	0.000	0.000
313	A	351	ILE	0	-0.038	-0.016	74.906	0.000	0.000	0.000	0.000	0.000	0.000
314	A	352	GLY	0	-0.004	-0.007	77.765	0.000	0.000	0.000	0.000	0.000	0.000
315	A	353	GLY	0	0.002	0.018	76.783	0.000	0.000	0.000	0.000	0.000	0.000
316	A	354	HIS	0	0.035	-0.030	76.331	0.000	0.000	0.000	0.000	0.000	0.000
317	A	355	GLU	-1	-0.895	-0.939	77.198	0.008	0.008	0.000	0.000	0.000	0.000
318	A	356	ARG	1	0.865	0.940	69.143	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	357	ALA	0	0.018	-0.003	72.596	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	LEU	0	0.039	0.032	72.323	0.000	0.000	0.000	0.000	0.000	0.000
321	A	359	LYS	1	0.970	0.985	71.141	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	360	TYR	0	-0.003	0.002	66.275	0.000	0.000	0.000	0.000	0.000	0.000
323	A	361	ALA	0	0.025	0.019	67.698	0.000	0.000	0.000	0.000	0.000	0.000
324	A	362	GLU	-1	-0.912	-0.962	68.860	0.008	0.008	0.000	0.000	0.000	0.000
325	A	363	GLN	0	-0.016	-0.018	63.524	0.000	0.000	0.000	0.000	0.000	0.000
326	A	364	HIS	0	-0.015	-0.018	63.102	0.001	0.001	0.000	0.000	0.000	0.000
327	A	365	LEU	0	0.001	0.005	64.102	0.000	0.000	0.000	0.000	0.000	0.000
328	A	366	GLN	0	-0.054	-0.019	63.963	0.000	0.000	0.000	0.000	0.000	0.000
329	A	367	LEU	0	-0.067	-0.013	59.141	0.000	0.000	0.000	0.000	0.000	0.000
330	A	368	ALA	0	-0.068	-0.042	60.091	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	ALA	0	0.023	0.001	58.584	0.000	0.000	0.000	0.000	0.000	0.000
332	A	372	ALA	0	0.047	0.013	60.114	0.000	0.000	0.000	0.000	0.000	0.000
333	A	373	ALA	0	0.012	0.009	62.668	0.000	0.000	0.000	0.000	0.000	0.000
334	A	374	ALA	0	0.005	0.004	62.013	0.000	0.000	0.000	0.000	0.000	0.000
335	A	375	ALA	0	0.036	0.022	63.958	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	ALA	0	0.000	-0.002	65.900	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	ALA	0	-0.010	-0.006	66.593	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	ALA	0	-0.002	0.006	66.675	0.000	0.000	0.000	0.000	0.000	0.000
339	A	379	ALA	0	0.016	0.008	68.737	0.000	0.000	0.000	0.000	0.000	0.000
340	A	380	ALA	0	-0.022	-0.011	71.636	0.000	0.000	0.000	0.000	0.000	0.000
341	A	381	ALA	0	-0.021	-0.011	70.944	0.000	0.000	0.000	0.000	0.000	0.000
342	A	382	ALA	0	0.021	-0.001	72.501	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	ALA	0	-0.029	-0.017	74.213	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	ALA	0	-0.043	-0.021	75.993	0.000	0.000	0.000	0.000	0.000	0.000
345	A	385	ALA	0	-0.026	0.004	76.137	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	ALA	0	-0.059	-0.018	78.028	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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