FMO DATABASE

FMODB ID: 39L2L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3787712.159661
FMO2-HF: Nuclear repulsion	3683409.084815
FMO2-HF: Total energy	-104303.074847
FMO2-MP2: Total energy	-104609.674799

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.
-12.696	-10.638	8.992	-5.835	-5.214	-0.044

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 : 0.009 / q_NPA : 0.009

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	-0.026	-0.002	3.867	0.201	2.102	-0.013	-1.057	-0.830	0.003
4	A	4	THR	0	-0.019	-0.018	7.078	-0.108	-0.108	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.023	-0.029	10.724	0.114	0.114	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.022	-0.002	13.764	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.846	-0.852	17.136	-0.625	-0.625	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.018	-0.009	15.182	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.026	-0.024	12.884	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.051	-0.028	8.614	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.009	0.000	7.891	0.064	0.064	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.030	0.000	2.725	-2.579	-1.720	0.305	-0.471	-0.694	-0.004
13	A	13	TYR	0	-0.027	-0.023	3.076	0.258	2.145	0.911	-1.079	-1.719	-0.008
14	A	14	LYS	1	0.788	0.904	1.893	-6.254	-8.866	7.790	-3.222	-1.956	-0.035
15	A	15	ASP	-1	-0.717	-0.836	4.381	0.404	0.427	-0.001	-0.006	-0.015	0.000
16	A	16	TRP	0	-0.024	-0.004	5.976	0.526	0.526	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.072	0.028	9.097	-0.226	-0.226	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.014	-0.011	12.362	0.150	0.150	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.778	0.869	8.399	-0.898	-0.898	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.887	-0.953	13.302	0.288	0.288	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.002	0.014	15.759	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.010	-0.007	15.800	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.016	0.008	13.389	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.006	-0.001	14.406	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.016	-0.017	11.213	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.011	-0.005	12.053	0.055	0.055	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.812	0.892	12.210	0.467	0.467	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.003	0.027	12.006	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.128	0.053	15.451	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.010	-0.003	17.597	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.050	-0.009	19.368	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.011	16.551	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.002	-0.032	11.330	-0.106	-0.106	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.020	-0.011	8.294	0.162	0.162	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.826	-0.896	9.714	-0.620	-0.620	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.871	-0.900	12.047	-0.212	-0.212	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.005	-0.003	12.677	0.095	0.095	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.781	-0.890	11.376	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.012	0.001	13.865	0.075	0.075	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.025	-0.005	16.341	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.018	0.000	8.345	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.030	0.010	13.858	0.082	0.082	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.010	0.014	15.790	0.033	0.033	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.015	0.009	16.140	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.010	0.016	11.899	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.122	-0.064	16.239	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.072	-0.049	19.407	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.023	-0.010	18.695	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.019	-0.014	16.599	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.802	0.902	8.868	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.032	-0.012	10.401	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.010	-0.012	7.469	0.103	0.103	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.022	0.010	7.305	0.150	0.150	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.012	0.001	6.667	-0.683	-0.683	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.759	-0.841	7.638	-1.398	-1.398	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.783	0.888	9.497	0.543	0.543	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.795	0.835	12.658	0.686	0.686	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.006	-0.010	14.044	0.117	0.117	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.066	-0.039	13.350	0.202	0.202	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.046	0.016	10.881	-0.194	-0.194	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.717	0.808	6.394	1.570	1.570	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.026	-0.021	8.522	-0.492	-0.492	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.807	-0.881	9.757	-0.773	-0.773	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.023	-0.023	12.689	0.059	0.059	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.014	0.031	15.642	0.088	0.088	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.014	-0.026	18.529	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.012	-0.005	21.051	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.080	0.035	20.150	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.014	-0.011	17.728	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.797	-0.874	21.026	-0.374	-0.374	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.033	0.016	20.834	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.812	-0.869	21.272	-0.312	-0.312	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.065	-0.057	18.194	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.025	-0.024	16.654	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.006	0.006	16.229	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.003	-0.003	17.324	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.775	-0.869	13.034	-0.932	-0.932	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.042	-0.018	12.242	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.006	-0.002	12.955	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.069	0.044	12.455	0.038	0.038	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.004	0.008	6.329	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.089	-0.058	9.757	0.159	0.159	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.927	-0.958	12.314	-0.268	-0.268	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.017	-0.009	8.665	0.108	0.108	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.078	-0.036	5.787	0.215	0.215	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.816	-0.886	9.847	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.047	-0.004	10.727	0.058	0.058	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.779	0.853	14.245	0.100	0.100	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.025	-0.017	18.021	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.008	0.012	16.029	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	-0.010	17.409	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.044	0.035	14.538	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.003	0.000	16.592	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.003	-0.011	16.585	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.021	-0.012	18.438	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.022	0.018	19.941	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.031	-0.005	19.814	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.028	0.020	17.758	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.009	-0.009	18.456	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.036	0.020	21.378	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.724	-0.846	15.275	-0.783	-0.783	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.055	-0.021	17.696	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.026	0.014	19.606	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.787	0.861	22.084	0.297	0.297	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.015	-0.023	16.108	0.019	0.019	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.001	-0.015	20.227	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.008	0.023	22.069	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.749	0.851	22.476	0.310	0.310	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.018	0.038	19.660	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.772	-0.866	18.455	-0.192	-0.192	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.020	-0.005	21.803	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.011	0.011	22.698	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.755	0.861	15.956	0.251	0.251	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.055	-0.020	18.129	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.024	-0.011	20.502	0.021	0.021	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.796	0.891	21.962	0.073	0.073	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.028	0.010	21.206	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.033	-0.023	21.074	0.026	0.026	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.005	0.005	21.386	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.012	-0.002	21.726	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.018	-0.040	23.406	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.043	-0.008	24.198	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.023	0.000	24.216	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.058	0.002	25.349	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.041	0.019	28.498	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.011	-0.004	30.565	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.026	0.024	28.652	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.016	0.000	32.185	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.755	0.879	34.499	0.119	0.119	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.022	0.000	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.935	-0.976	39.685	-0.110	-0.110	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.071	-0.035	37.148	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.015	-0.008	35.609	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.029	0.025	39.067	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.851	-0.911	39.261	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.017	0.024	36.704	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.007	0.001	32.619	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.015	-0.001	36.345	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.033	0.020	34.346	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.856	-0.947	35.350	-0.134	-0.134	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.012	0.012	33.374	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.000	-0.006	30.161	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.819	-0.902	31.663	-0.183	-0.183	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.962	-0.979	33.988	-0.136	-0.136	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.042	-0.021	28.893	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.777	0.870	29.239	0.202	0.202	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.019	-0.011	30.492	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.002	-0.002	31.053	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.037	-0.016	24.249	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.016	-0.019	28.214	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.058	-0.015	30.025	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.031	-0.037	29.893	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.896	0.959	19.733	0.393	0.393	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.007	-0.003	25.440	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.057	-0.028	26.482	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.069	0.036	27.137	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.043	-0.057	21.073	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.017	0.003	24.958	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.844	-0.904	27.477	-0.140	-0.140	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.000	0.005	26.170	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.021	-0.010	24.507	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.022	-0.036	26.721	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.020	-0.011	30.007	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.021	-0.002	29.865	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.019	0.013	21.519	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.019	-0.005	21.066	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.041	0.021	27.934	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.012	-0.008	27.137	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.018	-0.011	32.439	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.804	0.896	35.249	0.102	0.102	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.926	-0.975	37.148	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.026	-0.018	38.801	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.008	0.016	33.340	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.039	-0.028	31.155	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.005	0.007	30.572	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.022	-0.011	25.854	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.014	-0.026	26.639	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.036	0.020	23.837	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.018	-0.008	21.478	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.018	0.000	22.547	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.846	-0.918	22.751	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.025	-0.026	14.637	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.002	0.003	18.424	-0.056	-0.056	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.022	-0.024	19.986	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.024	-0.013	16.335	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.015	-0.010	14.436	-0.130	-0.130	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.049	0.026	16.103	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.055	-0.040	18.825	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.084	-0.031	13.791	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.016	0.032	15.211	-0.074	-0.074	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.011	0.013	16.381	0.079	0.079	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.020	-0.016	18.837	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.062	-0.035	21.253	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.077	0.046	18.837	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	HIS	0	0.034	0.030	17.164	0.073	0.073	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.012	0.013	21.869	0.025	0.025	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.853	-0.943	23.457	-0.371	-0.371	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.028	-0.023	21.086	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.019	0.015	23.136	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.035	0.042	26.227	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.037	-0.004	23.372	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.021	-0.017	23.395	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.018	-0.009	25.100	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.801	-0.916	28.917	-0.198	-0.198	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.085	-0.047	26.118	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.823	-0.886	28.933	-0.168	-0.168	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.018	-0.016	23.901	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.023	-0.031	29.084	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.865	-0.934	32.099	-0.140	-0.140	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.821	-0.906	26.304	-0.255	-0.255	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.005	-0.002	27.603	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.839	0.904	29.632	0.139	0.139	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.793	0.895	27.259	0.197	0.197	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.048	-0.003	25.180	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.892	-0.937	28.424	-0.116	-0.116	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.032	-0.022	24.297	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.019	-0.009	27.069	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.012	0.001	25.217	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.028	0.008	24.855	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.002	-0.001	25.838	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.008	0.003	25.685	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.008	-0.012	26.820	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.062	0.036	29.128	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.044	-0.065	30.866	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.817	-0.872	33.623	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.752	-0.871	28.565	-0.185	-0.185	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.064	-0.034	31.381	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.044	-0.020	26.494	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.011	-0.016	26.518	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.042	0.019	29.853	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.026	0.001	32.513	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.031	-0.028	33.535	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.815	-0.890	34.449	-0.135	-0.135	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.049	0.038	29.964	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.013	0.004	30.969	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.046	-0.016	31.964	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.886	0.912	34.604	0.121	0.121	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.004	-0.010	29.772	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.053	-0.038	31.851	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.971	-0.989	33.070	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.042	-0.015	33.080	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.051	-0.010	28.232	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.002	-0.005	32.241	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.068	-0.035	30.639	0.014	0.014	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.049	0.042	30.586	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.067	-0.039	30.054	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.007	0.017	30.317	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.781	0.870	30.158	0.076	0.076	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.055	0.029	31.069	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.069	-0.054	28.764	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.837	-0.904	32.533	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.014	-0.005	35.067	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.050	-0.016	29.566	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.017	0.019	28.054	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.011	-0.024	24.713	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.035	0.033	23.590	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.035	0.000	24.051	0.011	0.011	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.004	0.000	19.476	0.016	0.016	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.019	0.008	20.104	0.012	0.012	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.050	-0.042	22.192	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.025	0.037	25.548	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.023	0.026	22.189	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.889	-0.961	24.180	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.024	-0.007	27.085	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.016	-0.001	24.018	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.009	0.002	20.730	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.014	-0.014	23.536	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.727	-0.819	26.509	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.006	0.008	20.181	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.031	-0.009	21.977	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.026	-0.012	23.850	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.027	0.016	23.811	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.028	0.017	20.477	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.895	0.956	23.557	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.056	-0.004	26.109	0.005	0.005	0.000	0.000	0.000	0.000

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