FMO DATABASE

FMODB ID: JQY69

Calculation Name: 3DCD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DCD

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FKD7

Base Structure: X-ray

Registration Date: 2023-09-22

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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4736318.213882
FMO2-HF: Nuclear repulsion	4614212.576674
FMO2-HF: Total energy	-122105.637209
FMO2-MP2: Total energy	-122463.529627

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:MET)

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

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.
-29.334	-22.031	15.179	-10.192	-12.291	-0.096

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.016

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	TYR	0	-0.052	-0.034	2.475	-7.426	-1.483	3.568	-3.498	-6.013	-0.022
4	A	4	THR	0	-0.022	-0.017	4.850	0.965	1.029	-0.001	-0.008	-0.055	0.000
5	A	5	ILE	0	-0.031	0.014	7.895	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.951	-0.997	11.303	-0.531	-0.531	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.040	0.013	14.189	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.036	-0.031	17.741	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.060	0.006	20.181	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.031	0.022	17.593	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.959	0.986	10.743	0.429	0.429	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.005	0.003	11.891	0.071	0.071	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.017	-0.005	7.141	-0.159	-0.159	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	-0.012	7.607	0.379	0.379	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.049	0.041	2.608	-1.043	-0.330	0.070	-0.358	-0.425	0.001
16	A	16	ASP	-1	-0.837	-0.936	1.861	-22.721	-22.463	11.543	-6.277	-5.525	-0.075
17	A	17	HIS	0	-0.044	-0.018	3.775	2.407	2.725	0.000	-0.051	-0.267	0.000
18	A	18	GLY	0	-0.048	-0.036	5.377	0.394	0.401	-0.001	0.000	-0.006	0.000
19	A	19	ALA	0	-0.048	-0.012	7.454	0.377	0.377	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.724	-0.845	7.856	-0.650	-0.650	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.002	0.007	8.333	-0.437	-0.437	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.082	-0.065	6.679	0.582	0.582	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.093	-0.078	9.959	0.311	0.311	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.004	-0.003	12.960	-0.182	-0.182	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.968	1.001	14.276	0.279	0.279	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.038	-0.044	17.567	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.044	-0.030	18.832	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.087	-0.063	19.814	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.018	-0.038	23.125	0.026	0.026	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.971	-0.977	18.372	-0.099	-0.099	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.765	-0.846	20.256	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.740	-0.853	15.697	-0.520	-0.520	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.011	-0.027	18.676	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.058	-0.012	14.629	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.007	0.000	16.548	0.073	0.073	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.066	-0.060	13.455	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.044	-0.002	12.940	0.070	0.070	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.077	0.036	14.947	0.105	0.105	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.021	-0.004	15.845	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.989	-0.984	17.692	0.113	0.113	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.097	-0.029	20.344	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.038	-0.020	17.161	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.017	0.028	15.432	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.857	0.932	11.670	0.500	0.500	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.912	0.970	9.639	0.755	0.755	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.031	-0.028	12.845	0.100	0.100	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.065	-0.005	12.887	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.082	0.049	12.934	0.101	0.101	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.099	-0.053	15.008	0.048	0.048	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.089	0.045	16.881	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.062	0.000	17.692	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.046	0.001	20.944	0.047	0.047	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.009	0.025	21.391	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.024	-0.002	22.970	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.801	0.870	24.321	0.130	0.130	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.007	0.023	26.297	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.899	0.943	28.665	0.136	0.136	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.038	-0.023	31.254	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.832	-0.883	25.812	-0.149	-0.149	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.939	-0.981	27.199	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.029	-0.030	25.351	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.019	-0.010	30.830	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.061	0.016	30.882	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.903	0.950	32.824	0.173	0.173	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.010	0.013	35.799	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.898	0.965	29.763	0.139	0.139	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.033	0.002	31.249	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.050	-0.014	26.652	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.040	0.016	25.926	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.034	-0.020	20.411	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.058	0.035	21.699	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.013	-0.013	21.786	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.018	0.008	18.892	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.007	0.018	18.577	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.014	-0.018	15.192	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	0.002	13.513	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.895	0.952	11.512	0.310	0.310	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.023	-0.009	10.579	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.023	0.005	10.324	0.185	0.185	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.810	-0.890	5.793	-1.527	-1.527	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.106	-0.055	6.762	0.664	0.664	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.902	-0.958	6.627	-2.127	-2.127	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.011	0.004	5.443	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.859	-0.901	8.248	-0.639	-0.639	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.066	-0.048	11.590	0.212	0.212	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.015	0.002	6.519	-0.429	-0.429	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.050	-0.019	10.993	0.211	0.211	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.956	0.972	12.054	0.439	0.439	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.906	-0.959	13.087	-0.679	-0.679	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.015	0.005	13.681	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.048	0.026	6.944	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.027	-0.002	11.486	0.158	0.158	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.038	0.031	5.734	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.039	-0.026	10.511	0.412	0.412	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.028	0.036	11.271	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.944	0.965	13.264	0.793	0.793	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.781	-0.850	15.732	-0.410	-0.410	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.045	0.003	14.521	0.082	0.082	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.966	-1.002	18.233	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.797	-0.880	16.943	-0.077	-0.077	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.046	0.016	16.384	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.847	0.909	19.066	0.294	0.294	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.783	0.887	21.621	0.096	0.096	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	0.015	20.353	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.003	-0.030	21.646	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.040	0.029	23.419	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.006	-0.023	24.061	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.848	0.911	22.473	0.304	0.304	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.010	-0.024	16.575	0.028	0.028	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.914	-0.957	18.175	-0.624	-0.624	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.005	-0.003	15.090	0.043	0.043	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.803	0.858	14.751	0.729	0.729	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.041	0.030	12.631	0.144	0.144	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.027	-0.019	13.089	-0.113	-0.113	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.011	-0.002	11.462	0.175	0.175	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.136	-0.083	14.396	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.025	0.019	15.087	0.059	0.059	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.031	0.016	18.452	0.052	0.052	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.014	-0.010	22.009	0.022	0.022	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.007	-0.012	21.055	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.015	-0.004	21.848	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.024	0.011	15.196	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.905	-0.932	18.949	-0.598	-0.598	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.844	-0.934	16.073	-1.140	-1.140	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.030	-0.029	17.726	0.173	0.173	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.010	-0.021	16.316	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.044	-0.055	18.780	0.076	0.076	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.001	0.010	19.285	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.022	0.009	21.421	0.059	0.059	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.012	-0.026	22.898	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.869	0.938	22.553	0.460	0.460	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.011	0.012	25.617	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.931	-0.968	27.942	-0.206	-0.206	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.924	-0.961	30.821	-0.172	-0.172	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.034	30.386	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.043	0.014	23.053	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.008	0.006	27.823	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.006	0.009	22.914	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.009	0.001	23.928	0.023	0.023	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.024	-0.020	19.067	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.026	0.004	19.917	0.060	0.060	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.068	0.050	18.093	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.854	0.914	17.225	0.557	0.557	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.055	0.033	16.763	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.020	-0.010	16.980	0.075	0.075	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.001	-0.013	18.060	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.009	-0.012	18.813	0.050	0.050	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.056	-0.021	22.027	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.014	0.007	25.484	0.018	0.018	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.021	-0.006	26.574	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.945	-0.957	26.153	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.107	-0.062	29.479	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.040	-0.016	32.990	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.859	-0.923	30.640	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.006	-0.006	32.361	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.894	0.936	27.605	0.112	0.112	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.970	-0.989	31.225	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.922	-0.951	33.871	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.040	-0.017	29.116	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.050	-0.033	32.064	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.001	-0.009	30.002	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.861	-0.942	31.943	-0.167	-0.167	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.047	-0.007	31.743	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.002	0.013	33.828	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.017	-0.012	34.531	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.040	0.044	37.829	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.040	-0.018	39.193	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.055	0.032	39.485	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.839	0.932	35.250	0.214	0.214	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.021	-0.003	38.386	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.994	0.996	34.468	0.139	0.139	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.024	-0.035	33.441	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.028	0.001	33.914	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.021	0.014	28.848	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.948	0.970	33.407	0.110	0.110	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.905	-0.952	32.963	-0.096	-0.096	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.038	-0.024	28.347	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.028	-0.003	29.865	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.055	-0.043	31.051	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.789	-0.874	34.369	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.010	-0.004	35.733	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.014	-0.037	39.141	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.096	-0.043	40.584	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.799	0.895	38.181	0.159	0.159	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.044	-0.014	40.097	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.036	-0.015	40.406	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.019	0.004	38.215	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.031	0.017	39.588	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.033	-0.038	35.770	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.979	-0.987	38.141	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.049	-0.027	39.806	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.023	0.023	36.488	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.027	-0.015	34.615	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	-0.002	34.242	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.024	-0.012	28.385	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.072	0.020	32.140	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.835	-0.924	30.768	-0.091	-0.091	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.909	-0.971	31.940	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.036	0.004	31.584	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.003	-0.021	28.906	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.880	0.951	30.805	0.095	0.095	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.991	-0.988	33.353	-0.098	-0.098	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.876	-0.937	27.703	-0.198	-0.198	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.062	-0.042	26.885	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.063	-0.025	28.798	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.001	0.009	29.170	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.008	-0.003	31.195	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.810	-0.893	32.143	-0.204	-0.204	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.058	-0.023	29.897	0.012	0.012	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.944	0.955	34.086	0.194	0.194	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.004	0.016	35.952	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.009	-0.019	32.270	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.867	-0.926	32.477	-0.254	-0.254	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.009	-0.007	31.537	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.858	0.920	29.898	0.239	0.239	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.012	0.021	27.946	0.026	0.026	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.060	-0.040	28.404	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.005	0.008	25.174	0.018	0.018	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.934	0.962	28.865	0.184	0.184	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.061	0.022	31.260	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.879	-0.922	33.436	-0.140	-0.140	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.871	0.941	34.431	0.091	0.091	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.032	-0.025	31.191	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.815	0.900	31.680	0.131	0.131	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.042	0.038	24.382	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.067	-0.040	27.882	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.025	0.029	23.013	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.060	-0.023	25.884	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.055	0.029	23.375	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	230	TRP	0	-0.002	-0.006	25.709	0.051	0.051	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.041	-0.005	25.892	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.823	0.918	22.253	0.584	0.584	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.878	-0.946	28.259	-0.373	-0.373	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.024	0.004	26.702	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.033	-0.011	28.391	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.000	-0.007	28.703	0.032	0.032	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.004	0.003	26.265	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.009	0.020	26.163	0.032	0.032	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.013	-0.007	25.754	-0.028	-0.028	0.000	0.000	0.000	0.000
240	A	240	TRP	0	0.031	0.011	20.565	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.021	-0.020	24.137	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.045	0.005	22.205	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.079	0.043	25.142	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.060	-0.029	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.908	0.951	25.568	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.001	0.000	26.211	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.763	-0.890	23.346	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.029	-0.028	25.029	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.006	-0.006	21.148	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.005	0.015	23.048	0.021	0.021	0.000	0.000	0.000	0.000
251	A	251	CYS	0	-0.063	0.008	19.649	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.010	0.005	22.175	0.037	0.037	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.894	-0.964	21.488	-0.430	-0.430	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.025	0.004	21.758	0.042	0.042	0.000	0.000	0.000	0.000
255	A	255	TRP	0	-0.011	-0.016	22.901	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.005	-0.013	22.568	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.047	0.005	25.892	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.068	-0.019	26.893	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.066	0.029	27.932	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.800	-0.902	28.718	-0.190	-0.190	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.891	0.960	31.625	0.160	0.160	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.838	-0.930	35.070	-0.124	-0.124	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.927	-0.965	37.083	-0.127	-0.127	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.044	-0.017	34.792	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.792	-0.898	36.728	-0.136	-0.136	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.025	0.020	33.715	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.896	-0.935	33.287	-0.166	-0.166	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.012	-0.003	27.984	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.946	-0.990	31.947	-0.186	-0.186	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.737	0.846	34.477	0.149	0.149	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.844	0.946	27.814	0.252	0.252	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.026	-0.007	32.797	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.003	0.001	31.579	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.042	0.018	25.865	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.044	-0.024	26.007	0.033	0.033	0.000	0.000	0.000	0.000
276	A	276	HIS	0	0.006	0.007	28.803	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.029	-0.002	25.678	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.952	0.970	29.600	0.224	0.224	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.044	0.018	29.829	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.027	-0.013	28.086	0.013	0.013	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.863	0.940	28.203	0.264	0.264	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.806	-0.881	22.983	-0.585	-0.585	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.057	-0.018	23.692	0.035	0.035	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.001	-0.011	22.744	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	0.023	23.029	0.045	0.045	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.040	0.026	21.636	-0.070	-0.070	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.053	-0.026	18.544	0.085	0.085	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.046	0.025	21.712	-0.064	-0.064	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.010	0.017	17.239	0.076	0.076	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.025	-0.006	22.134	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.051	0.013	18.581	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	HIS	0	-0.065	-0.035	24.021	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.009	-0.012	24.761	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.062	-0.052	26.568	0.012	0.012	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.024	-0.021	28.728	0.014	0.014	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.842	-0.923	29.181	-0.160	-0.160	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.715	-0.779	24.671	-0.273	-0.273	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.058	-0.029	27.576	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.974	0.978	26.407	0.141	0.141	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.019	0.019	27.754	0.012	0.012	0.000	0.000	0.000	0.000

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