FMO DATABASE

FMODB ID: JLN89

Calculation Name: 1A88-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A88

Chain ID: A

ChEMBL ID:

UniProt ID: P49323

Base Structure: X-ray

Registration Date: 2023-09-19

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3765600.237659
FMO2-HF: Nuclear repulsion	3661297.729925
FMO2-HF: Total energy	-104302.507734
FMO2-MP2: Total energy	-104609.070392

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-12.474	-8.642	6.181	-5.055	-4.959	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.017

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	3	VAL	0	-0.047	-0.020	3.776	0.115	2.290	-0.022	-1.179	-0.975	0.005
4	A	4	THR	0	-0.009	-0.004	6.861	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.021	-0.019	10.319	0.115	0.115	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.031	0.004	13.235	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.859	-0.869	16.729	-0.657	-0.657	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.003	-0.006	14.678	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.052	-0.024	12.462	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.067	-0.043	8.276	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.001	0.008	7.570	0.085	0.085	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.027	0.005	3.148	-2.528	-1.918	0.070	-0.322	-0.358	-0.003
13	A	13	TYR	0	-0.030	-0.021	3.002	0.063	2.131	0.820	-1.055	-1.832	-0.008
14	A	14	LYS	1	0.862	0.958	2.022	-5.905	-6.954	5.314	-2.493	-1.773	-0.030
15	A	15	ASP	-1	-0.713	-0.833	4.351	0.489	0.517	-0.001	-0.006	-0.021	0.000
16	A	16	TRP	0	-0.019	-0.011	6.290	0.519	0.519	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.070	0.029	9.276	-0.221	-0.221	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.008	-0.001	12.336	0.167	0.167	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.788	0.857	8.520	-1.046	-1.046	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.911	-0.950	13.526	0.301	0.301	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.005	0.005	15.809	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.005	-0.010	16.214	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.003	0.005	13.415	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.017	0.014	13.987	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.008	-0.008	10.888	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.016	-0.013	11.893	0.070	0.070	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.801	0.881	12.140	0.464	0.464	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.002	0.028	12.153	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.142	0.061	15.504	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.050	-0.004	17.791	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.008	0.008	19.429	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.034	16.747	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.008	-0.032	11.563	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.002	-0.014	8.662	0.157	0.157	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.824	-0.910	10.074	-0.568	-0.568	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.862	-0.902	12.299	-0.227	-0.227	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.015	-0.016	12.810	0.100	0.100	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.872	-0.932	12.642	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.011	-0.012	14.811	0.063	0.063	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.014	-0.015	16.715	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.027	-0.015	8.559	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.016	0.002	14.275	0.078	0.078	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.012	0.018	16.364	0.034	0.034	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.057	0.030	16.406	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.007	0.013	12.276	0.042	0.042	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.105	-0.055	16.374	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.104	-0.062	19.655	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.014	-0.002	18.894	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.039	-0.015	16.480	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.833	0.903	8.838	-0.291	-0.291	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.027	-0.021	10.524	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.003	-0.003	7.084	0.122	0.122	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.032	0.019	7.283	0.127	0.127	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.003	0.009	6.700	-0.612	-0.612	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.753	-0.838	7.721	-1.318	-1.318	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.792	0.882	9.745	0.540	0.540	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.784	0.822	12.746	0.725	0.725	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.023	0.016	13.832	0.133	0.133	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.087	-0.053	13.406	0.215	0.215	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.050	0.022	11.179	-0.208	-0.208	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.716	0.805	6.662	1.507	1.507	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.033	-0.019	8.700	-0.511	-0.511	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.810	-0.880	9.821	-0.878	-0.878	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.024	-0.036	12.639	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.012	0.025	15.396	0.089	0.089	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.016	-0.013	18.272	0.037	0.037	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.034	-0.023	21.118	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.070	0.032	20.016	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.016	-0.009	18.062	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.812	-0.881	20.990	-0.371	-0.371	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.051	0.022	20.835	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.798	-0.853	20.967	-0.324	-0.324	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.058	-0.056	17.815	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.026	-0.019	16.587	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.017	0.008	16.055	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.004	-0.010	17.237	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.764	-0.849	12.871	-0.952	-0.952	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.041	-0.029	12.546	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.016	-0.007	13.095	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.059	0.031	12.200	0.040	0.040	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	-0.002	6.601	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.075	-0.042	9.673	0.155	0.155	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.930	-0.954	12.201	-0.255	-0.255	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.013	-0.002	8.286	0.104	0.104	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.108	-0.063	5.828	0.256	0.256	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.823	-0.888	9.769	0.072	0.072	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.063	-0.011	10.947	0.065	0.065	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.837	0.897	14.443	0.086	0.086	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.020	-0.015	18.174	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.012	0.008	15.654	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	0.004	17.253	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.031	0.026	14.469	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.008	0.003	16.509	0.035	0.035	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.007	-0.014	16.754	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.018	-0.002	18.440	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.042	0.024	19.942	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.022	-0.014	20.095	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.003	0.003	17.929	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.020	-0.016	18.609	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.047	0.019	21.549	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.753	-0.863	15.313	-0.777	-0.777	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.046	-0.020	17.616	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.022	0.017	19.632	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.832	0.884	21.972	0.301	0.301	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.021	-0.030	16.045	0.026	0.026	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.023	-0.024	20.098	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.007	0.025	21.855	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.762	0.852	22.524	0.323	0.323	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.007	0.038	20.132	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.789	-0.875	18.275	-0.195	-0.195	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.041	0.005	21.780	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.011	-0.007	22.846	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.750	0.856	16.040	0.244	0.244	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.029	-0.014	18.449	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.019	0.000	20.528	0.021	0.021	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.854	0.915	21.574	0.076	0.076	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.021	0.011	21.082	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.008	-0.003	21.170	0.026	0.026	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.019	-0.006	21.471	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.022	0.004	22.103	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.014	-0.004	23.545	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.053	-0.021	24.145	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.026	0.007	24.437	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.067	0.017	25.407	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.052	0.011	28.555	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.019	-0.002	30.432	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.014	0.026	28.948	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.014	0.005	32.255	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.817	0.928	34.638	0.122	0.122	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.019	0.000	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.943	-0.979	39.631	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.052	-0.026	37.577	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.009	-0.011	35.743	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.017	0.012	39.310	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.886	-0.944	39.470	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.041	0.042	36.745	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.066	-0.041	33.146	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.017	-0.007	36.778	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.042	0.018	34.619	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.844	-0.941	35.752	-0.134	-0.134	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.009	0.004	33.491	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.004	-0.015	30.419	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.835	-0.914	32.238	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.954	-0.972	34.389	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.016	-0.007	29.320	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.793	0.894	29.522	0.202	0.202	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.011	-0.004	30.777	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.004	-0.002	31.591	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.065	-0.030	24.531	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.017	-0.020	28.376	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.063	-0.014	30.049	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.019	-0.026	30.143	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.912	0.969	19.789	0.391	0.391	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.007	-0.004	25.622	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.046	-0.033	26.643	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.075	0.048	27.216	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.044	-0.058	21.274	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.014	0.001	25.487	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.856	-0.916	27.993	-0.140	-0.140	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.004	0.007	26.588	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.031	-0.009	24.901	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.027	-0.040	27.144	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.007	-0.003	30.392	0.013	0.013	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.018	-0.005	30.313	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.017	0.028	22.014	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.034	-0.007	21.533	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.037	0.023	28.370	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.012	-0.007	27.454	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.017	-0.006	32.888	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.776	0.858	35.527	0.103	0.103	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.946	-0.980	37.539	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.014	-0.013	39.433	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.016	0.016	33.790	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.036	-0.025	31.666	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.019	0.012	31.268	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.015	-0.001	26.438	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.026	-0.044	27.568	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.028	0.015	24.440	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.028	-0.007	22.190	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.005	0.003	23.128	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.857	-0.918	23.441	-0.136	-0.136	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.018	-0.013	15.121	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	TRP	0	0.023	0.009	18.875	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.028	-0.025	20.181	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.022	-0.012	16.716	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.004	0.006	14.771	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.057	0.029	16.404	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.072	-0.044	18.982	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.092	-0.040	14.051	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.011	0.031	15.475	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.014	0.018	16.379	0.084	0.084	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.019	-0.017	18.831	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.043	-0.021	21.248	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.091	0.054	18.712	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.003	0.017	17.271	0.078	0.078	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.012	0.007	21.852	0.026	0.026	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.859	-0.944	23.579	-0.364	-0.364	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.053	-0.029	21.302	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.002	0.020	23.317	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.049	0.046	26.394	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.046	-0.005	23.610	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.014	-0.019	23.625	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.015	-0.018	25.379	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.837	-0.945	29.127	-0.198	-0.198	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.082	-0.038	26.209	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.823	-0.887	28.974	-0.168	-0.168	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.006	-0.038	23.938	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.026	-0.037	29.030	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.875	-0.942	31.885	-0.145	-0.145	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.855	-0.923	26.354	-0.255	-0.255	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.023	-0.002	27.549	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.851	0.923	29.575	0.143	0.143	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.820	0.903	27.329	0.199	0.199	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.067	-0.007	25.234	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.912	-0.955	28.161	-0.117	-0.117	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.075	-0.017	24.006	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.035	-0.028	26.767	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.010	0.010	25.350	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.021	0.011	25.132	0.015	0.015	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.005	-0.010	25.987	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.002	0.005	26.105	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.016	-0.026	27.482	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.049	0.034	29.554	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.031	-0.056	31.348	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.816	-0.862	33.881	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.778	-0.878	28.855	-0.182	-0.182	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.030	-0.018	31.656	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.045	-0.018	26.867	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.005	-0.007	26.776	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.038	0.012	30.062	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.010	-0.008	32.896	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.019	-0.015	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.785	-0.888	34.898	-0.135	-0.135	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.058	0.047	30.218	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.007	-0.004	30.967	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.019	-0.003	31.958	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.886	0.913	34.562	0.122	0.122	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.009	-0.017	29.910	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.057	-0.042	31.958	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.979	-0.975	33.202	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.045	-0.018	33.188	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.065	-0.019	28.304	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.031	0.024	32.362	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.039	-0.027	31.050	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.053	0.034	30.530	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.052	-0.027	30.386	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.004	0.002	30.572	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.796	0.886	30.034	0.074	0.074	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.060	0.025	31.258	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.078	-0.064	29.251	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.856	-0.920	33.205	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.005	0.007	35.561	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.062	-0.015	29.973	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.018	0.004	28.456	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.007	-0.002	25.039	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.015	0.007	24.047	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.008	0.004	24.784	0.014	0.014	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.013	-0.008	20.026	0.015	0.015	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.014	0.010	20.524	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.038	-0.032	22.898	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.020	0.033	26.371	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.022	0.023	22.825	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.885	-0.961	24.781	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.045	-0.022	27.457	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.018	0.001	24.618	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.010	0.015	21.386	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.006	0.001	24.067	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.758	-0.842	26.845	-0.055	-0.055	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.018	-0.001	20.685	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.040	-0.018	22.325	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.021	-0.009	24.166	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.025	0.020	23.927	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.006	0.003	20.537	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.904	0.963	23.584	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.060	-0.009	26.108	0.001	0.001	0.000	0.000	0.000	0.000

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