FMO DATABASE

FMODB ID: 8NL1Y

Calculation Name: 1RL6-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RL6

Chain ID: A

ChEMBL ID:

UniProt ID: P02391

Base Structure: X-ray

Registration Date: 2025-07-10

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

DOI:

Apendix: None

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1399221.073932
FMO2-HF: Nuclear repulsion	1337826.081123
FMO2-HF: Total energy	-61394.992809
FMO2-MP2: Total energy	-61576.63277

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-9.955	-5.34	7.468	-3.956	-8.125	-0.028

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.027

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	8	ILE	0	-0.145	0.072	2.747	-0.120	0.570	0.213	-0.298	-0.605	0.001
4	A	9	GLU	0	0.172	-0.077	3.831	-1.229	0.616	-0.010	-0.837	-0.997	0.001
5	A	9	GLU	-1	-1.001	-0.845	5.596	-1.780	-1.780	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.037	-0.135	5.593	0.380	0.380	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.111	0.116	6.224	0.049	0.049	0.000	0.000	0.000	0.000
8	A	11	PRO	0	-0.015	-0.101	8.163	0.159	0.159	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.180	0.017	11.362	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.064	0.108	14.972	0.015	0.015	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.077	-0.130	14.413	0.025	0.025	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.064	0.002	13.079	0.095	0.095	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.096	0.099	11.847	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.043	-0.091	13.042	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.030	0.076	15.200	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.025	-0.116	10.522	0.062	0.062	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.027	0.116	8.999	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	17	THR	0	0.050	-0.073	12.052	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	17	THR	0	-0.029	0.065	14.998	0.017	0.017	0.000	0.000	0.000	0.000
20	A	18	VAL	0	0.006	-0.125	12.508	0.001	0.001	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.057	0.129	10.359	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	19	ASN	0	0.151	-0.070	13.806	0.000	0.000	0.000	0.000	0.000	0.000
23	A	19	ASN	0	-0.141	0.076	18.067	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	20	GLY	0	0.002	-0.099	16.231	0.009	0.009	0.000	0.000	0.000	0.000
25	A	21	ASN	0	0.117	0.056	14.669	0.016	0.016	0.000	0.000	0.000	0.000
26	A	21	ASN	0	-0.112	0.066	15.766	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	22	THR	0	0.057	-0.081	15.371	0.023	0.023	0.000	0.000	0.000	0.000
28	A	22	THR	0	-0.029	0.064	17.775	0.008	0.008	0.000	0.000	0.000	0.000
29	A	23	VAL	0	0.069	-0.120	12.593	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	23	VAL	0	-0.069	0.113	10.760	0.000	0.000	0.000	0.000	0.000	0.000
31	A	24	THR	0	0.027	-0.051	14.004	0.012	0.012	0.000	0.000	0.000	0.000
32	A	24	THR	0	0.003	0.073	16.850	0.014	0.014	0.000	0.000	0.000	0.000
33	A	25	VAL	0	0.115	-0.086	13.668	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	25	VAL	0	-0.078	0.111	11.848	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	26	LYS	0	0.086	-0.088	14.542	0.051	0.051	0.000	0.000	0.000	0.000
36	A	26	LYS	1	0.774	0.992	16.801	0.245	0.245	0.000	0.000	0.000	0.000
37	A	27	GLY	0	0.039	-0.078	15.715	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	28	PRO	0	-0.022	-0.017	17.584	0.042	0.042	0.000	0.000	0.000	0.000
39	A	29	LYS	0	-0.013	-0.039	19.735	0.036	0.036	0.000	0.000	0.000	0.000
40	A	29	LYS	1	0.798	1.044	19.902	0.331	0.331	0.000	0.000	0.000	0.000
41	A	30	GLY	0	0.036	-0.089	20.544	0.029	0.029	0.000	0.000	0.000	0.000
42	A	31	GLU	0	0.135	-0.008	18.806	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	31	GLU	-1	-0.899	-0.768	19.000	-0.211	-0.211	0.000	0.000	0.000	0.000
44	A	32	LEU	0	-0.046	-0.160	17.452	0.033	0.033	0.000	0.000	0.000	0.000
45	A	32	LEU	0	-0.063	0.107	16.175	0.002	0.002	0.000	0.000	0.000	0.000
46	A	33	THR	0	0.068	-0.076	16.682	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	33	THR	0	-0.052	0.081	18.162	0.002	0.002	0.000	0.000	0.000	0.000
48	A	34	ARG	0	0.035	-0.105	15.736	0.016	0.016	0.000	0.000	0.000	0.000
49	A	34	ARG	1	0.851	1.047	14.458	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	35	THR	0	0.096	-0.075	15.578	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	35	THR	0	-0.062	0.094	18.022	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	36	PHE	0	-0.032	-0.130	13.308	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	36	PHE	0	-0.048	0.107	11.480	0.026	0.026	0.000	0.000	0.000	0.000
54	A	37	HIS	0	0.170	-0.072	14.755	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	37	HIS	0	-0.093	0.094	14.948	0.024	0.024	0.000	0.000	0.000	0.000
56	A	38	PRO	0	-0.009	-0.114	14.832	0.054	0.054	0.000	0.000	0.000	0.000
57	A	39	ASP	0	0.144	0.016	16.084	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	39	ASP	-1	-0.940	-0.834	16.000	0.416	0.416	0.000	0.000	0.000	0.000
59	A	40	MET	0	0.003	-0.081	11.722	0.068	0.068	0.000	0.000	0.000	0.000
60	A	40	MET	0	-0.146	0.064	10.640	0.108	0.108	0.000	0.000	0.000	0.000
61	A	41	THR	0	0.070	-0.071	10.850	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	41	THR	0	-0.030	0.091	10.391	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	42	ILE	0	0.041	-0.085	7.887	0.351	0.351	0.000	0.000	0.000	0.000
64	A	42	ILE	0	-0.081	0.075	7.310	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	43	THR	0	0.024	-0.114	7.184	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	43	THR	0	-0.029	0.064	6.723	0.125	0.125	0.000	0.000	0.000	0.000
67	A	44	VAL	0	0.107	-0.068	6.288	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	44	VAL	0	-0.089	0.102	7.835	0.004	0.004	0.000	0.000	0.000	0.000
69	A	45	GLU	0	0.082	-0.112	5.714	0.251	0.251	0.000	0.000	0.000	0.000
70	A	45	GLU	-1	-0.925	-0.758	4.883	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	46	GLY	0	0.012	-0.116	6.393	-0.252	-0.252	0.000	0.000	0.000	0.000
72	A	47	ASN	0	0.052	0.044	7.416	0.101	0.101	0.000	0.000	0.000	0.000
73	A	47	ASN	0	-0.073	0.062	7.234	0.043	0.043	0.000	0.000	0.000	0.000
74	A	48	VAL	0	0.034	-0.111	2.829	1.944	0.312	0.063	1.848	-0.279	-0.003
75	A	48	VAL	0	-0.060	0.101	2.050	-0.968	-1.038	3.697	-1.606	-2.021	0.002
76	A	49	ILE	0	0.109	-0.082	3.423	0.052	0.678	0.035	-0.221	-0.440	-0.002
77	A	49	ILE	0	-0.106	0.079	4.767	0.052	0.126	-0.001	-0.013	-0.059	0.000
78	A	50	THR	0	0.042	-0.115	2.550	-3.267	-1.367	3.317	-2.528	-2.689	-0.025
79	A	50	THR	0	-0.010	0.078	2.841	-1.436	-0.357	0.132	-0.459	-0.752	-0.002
80	A	51	VAL	0	0.089	-0.068	3.442	-0.638	-0.698	0.024	0.168	-0.132	0.000
81	A	51	VAL	0	-0.107	0.084	4.511	-0.064	-0.022	-0.001	-0.004	-0.037	0.000
82	A	52	THR	0	-0.002	-0.111	5.744	1.100	1.100	0.000	0.000	0.000	0.000
83	A	52	THR	0	-0.005	0.120	7.582	0.062	0.062	0.000	0.000	0.000	0.000
84	A	53	ARG	0	0.090	-0.061	8.684	-0.251	-0.251	0.000	0.000	0.000	0.000
85	A	53	ARG	1	0.768	0.961	9.833	-1.494	-1.494	0.000	0.000	0.000	0.000
86	A	54	PRO	0	-0.011	-0.099	11.620	0.015	0.015	0.000	0.000	0.000	0.000
87	A	55	SER	0	0.014	0.019	15.119	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	55	SER	0	-0.011	0.071	17.800	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	56	ASP	0	0.179	-0.050	14.746	0.122	0.122	0.000	0.000	0.000	0.000
90	A	56	ASP	-1	-0.890	-0.778	13.557	1.036	1.036	0.000	0.000	0.000	0.000
91	A	57	GLU	0	0.100	-0.129	16.081	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	57	GLU	-1	-0.908	-0.799	19.264	0.396	0.396	0.000	0.000	0.000	0.000
93	A	58	LYS	0	0.065	-0.080	17.242	0.095	0.095	0.000	0.000	0.000	0.000
94	A	58	LYS	1	0.889	1.067	19.271	-0.372	-0.372	0.000	0.000	0.000	0.000
95	A	59	HIS	0	0.043	-0.121	17.208	0.073	0.073	0.000	0.000	0.000	0.000
96	A	59	HIS	0	-0.032	0.121	18.860	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	60	HIS	0	0.148	-0.103	15.312	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	60	HIS	0	-0.100	0.110	14.626	0.040	0.040	0.000	0.000	0.000	0.000
99	A	61	ARG	0	0.145	-0.061	12.970	0.162	0.162	0.000	0.000	0.000	0.000
100	A	61	ARG	1	0.696	0.989	12.780	-0.849	-0.849	0.000	0.000	0.000	0.000
101	A	62	ALA	0	0.092	-0.113	12.700	0.187	0.187	0.000	0.000	0.000	0.000
102	A	62	ALA	0	-0.084	0.100	16.468	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	63	LEU	0	0.062	-0.115	13.796	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	63	LEU	0	-0.062	0.120	13.801	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	64	HIS	0	0.156	-0.062	9.820	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	64	HIS	0	-0.148	0.066	6.825	-0.341	-0.341	0.000	0.000	0.000	0.000
107	A	65	GLY	0	-0.027	-0.117	8.656	0.264	0.264	0.000	0.000	0.000	0.000
108	A	66	THR	0	0.066	0.024	10.095	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	66	THR	0	-0.044	0.064	13.461	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	67	THR	0	0.047	-0.080	10.017	-0.194	-0.194	0.000	0.000	0.000	0.000
111	A	67	THR	0	-0.062	0.062	8.500	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	68	ARG	0	0.111	-0.073	6.455	-0.351	-0.351	0.000	0.000	0.000	0.000
113	A	68	ARG	1	0.817	1.040	4.464	-3.093	-2.972	-0.001	-0.006	-0.114	0.000
114	A	69	SER	0	0.038	-0.073	7.138	-0.445	-0.445	0.000	0.000	0.000	0.000
115	A	69	SER	0	-0.068	0.054	10.706	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	70	LEU	0	0.055	-0.071	9.994	-0.200	-0.200	0.000	0.000	0.000	0.000
117	A	70	LEU	0	-0.115	0.075	11.770	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	71	LEU	0	0.109	-0.111	7.913	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	71	LEU	0	-0.077	0.106	6.558	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	72	ALA	0	0.155	-0.064	8.448	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	72	ALA	0	-0.083	0.109	7.804	0.004	0.004	0.000	0.000	0.000	0.000
122	A	73	ASN	0	0.084	-0.091	9.037	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	73	ASN	0	-0.105	0.056	12.986	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	74	MET	0	0.097	-0.076	11.882	0.021	0.021	0.000	0.000	0.000	0.000
125	A	74	MET	0	-0.116	0.095	11.777	0.033	0.033	0.000	0.000	0.000	0.000
126	A	75	VAL	0	0.067	-0.108	10.512	0.113	0.113	0.000	0.000	0.000	0.000
127	A	75	VAL	0	-0.069	0.128	8.697	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	76	GLU	0	0.069	-0.101	11.910	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	76	GLU	-1	-0.882	-0.745	13.261	-0.432	-0.432	0.000	0.000	0.000	0.000
130	A	77	GLY	0	0.020	-0.091	14.176	0.039	0.039	0.000	0.000	0.000	0.000
131	A	78	VAL	0	0.068	-0.046	15.984	0.049	0.049	0.000	0.000	0.000	0.000
132	A	78	VAL	0	-0.062	0.155	14.693	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	79	SER	0	0.022	-0.078	15.268	0.037	0.037	0.000	0.000	0.000	0.000
134	A	79	SER	0	-0.045	0.060	14.234	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	80	LYS	0	-0.010	-0.147	16.616	0.039	0.039	0.000	0.000	0.000	0.000
136	A	80	LYS	1	0.849	1.034	13.750	0.596	0.596	0.000	0.000	0.000	0.000
137	A	81	GLY	0	-0.006	-0.078	18.557	0.040	0.040	0.000	0.000	0.000	0.000
138	A	82	TYR	0	0.038	-0.025	20.548	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	82	TYR	0	-0.171	0.034	16.092	0.018	0.018	0.000	0.000	0.000	0.000
140	A	83	GLU	0	0.091	-0.123	22.290	0.007	0.007	0.000	0.000	0.000	0.000
141	A	83	GLU	-1	-0.904	-0.795	25.537	-0.162	-0.162	0.000	0.000	0.000	0.000
142	A	84	LYS	0	0.042	-0.146	26.000	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	84	LYS	1	0.779	1.030	27.733	0.077	0.077	0.000	0.000	0.000	0.000
144	A	85	ALA	0	0.095	-0.090	28.787	0.001	0.001	0.000	0.000	0.000	0.000
145	A	85	ALA	0	-0.040	0.145	31.674	0.000	0.000	0.000	0.000	0.000	0.000
146	A	86	LEU	0	0.045	-0.131	32.211	0.005	0.005	0.000	0.000	0.000	0.000
147	A	86	LEU	0	-0.069	0.101	33.908	0.001	0.001	0.000	0.000	0.000	0.000
148	A	87	GLU	0	0.094	-0.075	35.650	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	87	GLU	-1	-0.921	-0.797	37.668	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	88	LEU	0	0.023	-0.154	39.033	0.004	0.004	0.000	0.000	0.000	0.000
151	A	88	LEU	0	-0.097	0.119	41.342	0.001	0.001	0.000	0.000	0.000	0.000
152	A	89	VAL	0	0.084	-0.118	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	89	VAL	0	-0.082	0.134	42.748	0.000	0.000	0.000	0.000	0.000	0.000
154	A	90	GLY	0	0.050	-0.110	45.294	0.003	0.003	0.000	0.000	0.000	0.000
155	A	91	VAL	0	0.064	-0.021	48.885	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	91	VAL	0	-0.057	0.138	52.448	0.000	0.000	0.000	0.000	0.000	0.000
157	A	92	GLY	0	0.005	-0.102	51.141	0.002	0.002	0.000	0.000	0.000	0.000
158	A	93	TYR	0	0.046	-0.014	47.287	0.000	0.000	0.000	0.000	0.000	0.000
159	A	93	TYR	0	-0.103	0.091	46.236	0.001	0.001	0.000	0.000	0.000	0.000
160	A	94	ARG	0	0.087	-0.079	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	94	ARG	1	0.819	1.037	46.298	0.043	0.043	0.000	0.000	0.000	0.000
162	A	95	ALA	0	0.112	-0.102	41.612	0.004	0.004	0.000	0.000	0.000	0.000
163	A	95	ALA	0	-0.040	0.117	40.888	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	96	SER	0	-0.061	-0.103	42.506	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	96	SER	0	0.005	0.081	44.290	0.001	0.001	0.000	0.000	0.000	0.000
166	A	97	LYS	0	0.153	-0.075	39.650	0.003	0.003	0.000	0.000	0.000	0.000
167	A	97	LYS	1	0.740	1.033	34.808	0.095	0.095	0.000	0.000	0.000	0.000
168	A	98	GLN	0	0.023	-0.111	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	98	GLN	0	-0.095	0.105	43.643	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	99	GLY	0	0.070	-0.084	40.382	0.003	0.003	0.000	0.000	0.000	0.000
171	A	100	LYS	0	0.130	-0.034	36.665	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	100	LYS	1	0.792	1.050	31.246	0.107	0.107	0.000	0.000	0.000	0.000
173	A	101	LYS	0	0.028	-0.129	36.702	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	101	LYS	1	0.761	1.020	39.837	0.052	0.052	0.000	0.000	0.000	0.000
175	A	102	LEU	0	0.124	-0.065	38.474	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	102	LEU	0	-0.115	0.084	36.962	0.000	0.000	0.000	0.000	0.000	0.000
177	A	103	VAL	0	0.088	-0.110	39.512	0.003	0.003	0.000	0.000	0.000	0.000
178	A	103	VAL	0	-0.104	0.122	43.118	0.000	0.000	0.000	0.000	0.000	0.000
179	A	104	LEU	0	0.056	-0.141	43.223	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	104	LEU	0	-0.062	0.110	40.219	0.000	0.000	0.000	0.000	0.000	0.000
181	A	105	SER	0	0.049	-0.070	44.140	0.003	0.003	0.000	0.000	0.000	0.000
182	A	105	SER	0	-0.036	0.088	47.741	0.001	0.001	0.000	0.000	0.000	0.000
183	A	106	VAL	0	-0.021	-0.132	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	106	VAL	0	-0.061	0.132	44.125	0.000	0.000	0.000	0.000	0.000	0.000
185	A	107	GLY	0	0.128	-0.084	47.557	0.002	0.002	0.000	0.000	0.000	0.000
186	A	108	TYR	0	0.063	0.015	50.588	0.002	0.002	0.000	0.000	0.000	0.000
187	A	108	TYR	0	-0.074	0.081	46.161	0.001	0.001	0.000	0.000	0.000	0.000
188	A	109	SER	0	0.078	-0.090	51.732	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	109	SER	0	-0.071	0.059	54.542	0.001	0.001	0.000	0.000	0.000	0.000
190	A	110	HIS	0	-0.003	-0.099	51.927	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	110	HIS	0	-0.005	0.122	51.611	0.001	0.001	0.000	0.000	0.000	0.000
192	A	111	PRO	0	-0.015	-0.112	47.171	0.001	0.001	0.000	0.000	0.000	0.000
193	A	112	VAL	0	0.112	0.015	44.613	0.002	0.002	0.000	0.000	0.000	0.000
194	A	112	VAL	0	-0.088	0.098	42.698	0.000	0.000	0.000	0.000	0.000	0.000
195	A	113	GLU	0	0.039	-0.138	42.692	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	113	GLU	-1	-0.863	-0.782	42.859	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	114	ILE	0	0.068	-0.069	38.543	0.004	0.004	0.000	0.000	0.000	0.000
198	A	114	ILE	0	-0.101	0.082	36.500	0.000	0.000	0.000	0.000	0.000	0.000
199	A	115	GLU	0	0.112	-0.146	37.160	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	115	GLU	-1	-0.964	-0.807	36.480	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	116	PRO	0	-0.116	-0.145	31.539	0.003	0.003	0.000	0.000	0.000	0.000
202	A	117	GLU	0	0.180	0.039	31.005	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	117	GLU	-1	-1.059	-0.881	29.931	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	118	GLU	0	0.148	-0.142	29.167	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	118	GLU	-1	-0.993	-0.797	27.275	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	119	GLY	0	-0.024	-0.112	25.477	0.002	0.002	0.000	0.000	0.000	0.000
207	A	120	LEU	0	-0.023	-0.016	25.492	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	120	LEU	0	-0.063	0.091	25.978	0.002	0.002	0.000	0.000	0.000	0.000
209	A	121	GLU	0	0.075	-0.131	28.108	0.009	0.009	0.000	0.000	0.000	0.000
210	A	121	GLU	-1	-0.852	-0.784	28.648	-0.121	-0.121	0.000	0.000	0.000	0.000
211	A	122	ILE	0	0.045	-0.099	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	122	ILE	0	-0.058	0.102	32.764	0.002	0.002	0.000	0.000	0.000	0.000
213	A	123	GLU	0	0.078	-0.135	32.909	0.004	0.004	0.000	0.000	0.000	0.000
214	A	123	GLU	-1	-0.910	-0.779	30.562	-0.146	-0.146	0.000	0.000	0.000	0.000
215	A	124	VAL	0	0.054	-0.121	34.292	0.001	0.001	0.000	0.000	0.000	0.000
216	A	124	VAL	0	-0.114	0.122	37.608	0.001	0.001	0.000	0.000	0.000	0.000
217	A	125	PRO	0	0.021	-0.101	35.250	0.001	0.001	0.000	0.000	0.000	0.000
218	A	126	SER	0	0.052	0.043	37.845	0.001	0.001	0.000	0.000	0.000	0.000
219	A	126	SER	0	-0.009	0.063	40.584	0.001	0.001	0.000	0.000	0.000	0.000
220	A	127	GLN	0	0.099	-0.053	40.760	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	127	GLN	0	-0.073	0.097	44.908	0.001	0.001	0.000	0.000	0.000	0.000
222	A	128	THR	0	0.002	-0.108	42.247	0.003	0.003	0.000	0.000	0.000	0.000
223	A	128	THR	0	-0.044	0.064	42.842	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	129	LYS	0	0.176	-0.063	38.031	0.004	0.004	0.000	0.000	0.000	0.000
225	A	129	LYS	1	0.683	0.972	35.180	0.079	0.079	0.000	0.000	0.000	0.000
226	A	130	ILE	0	0.088	-0.084	36.182	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	130	ILE	0	-0.059	0.088	34.870	0.001	0.001	0.000	0.000	0.000	0.000
228	A	131	ILE	0	0.043	-0.113	31.976	0.005	0.005	0.000	0.000	0.000	0.000
229	A	131	ILE	0	-0.070	0.117	29.874	0.000	0.000	0.000	0.000	0.000	0.000
230	A	132	VAL	0	0.136	-0.097	30.188	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	132	VAL	0	-0.086	0.109	28.568	0.001	0.001	0.000	0.000	0.000	0.000
232	A	133	LYS	0	0.002	-0.115	26.285	0.000	0.000	0.000	0.000	0.000	0.000
233	A	133	LYS	1	0.728	1.009	25.957	0.158	0.158	0.000	0.000	0.000	0.000
234	A	134	GLY	0	0.113	-0.081	24.134	0.012	0.012	0.000	0.000	0.000	0.000
235	A	135	ALA	0	0.145	-0.001	19.950	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	135	ALA	0	-0.073	0.132	18.862	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	136	ASP	0	0.132	-0.097	18.871	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	136	ASP	-1	-0.946	-0.815	20.963	-0.085	-0.085	0.000	0.000	0.000	0.000
239	A	137	LYS	0	0.107	-0.097	19.732	0.010	0.010	0.000	0.000	0.000	0.000
240	A	137	LYS	1	0.855	1.072	19.780	0.132	0.132	0.000	0.000	0.000	0.000
241	A	138	GLN	0	0.036	-0.102	21.435	0.005	0.005	0.000	0.000	0.000	0.000
242	A	138	GLN	0	-0.073	0.106	22.107	0.005	0.005	0.000	0.000	0.000	0.000
243	A	139	ARG	0	0.171	-0.084	23.362	0.011	0.011	0.000	0.000	0.000	0.000
244	A	139	ARG	1	0.790	1.044	23.972	0.084	0.084	0.000	0.000	0.000	0.000
245	A	140	VAL	0	0.072	-0.118	24.592	0.009	0.009	0.000	0.000	0.000	0.000
246	A	140	VAL	0	-0.158	0.101	24.255	0.000	0.000	0.000	0.000	0.000	0.000
247	A	141	GLY	0	-0.052	-0.133	25.613	0.005	0.005	0.000	0.000	0.000	0.000
248	A	142	GLU	0	0.122	-0.032	27.376	0.005	0.005	0.000	0.000	0.000	0.000
249	A	142	GLU	-1	-1.017	-0.835	28.096	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	143	LEU	0	0.110	-0.071	29.317	0.009	0.009	0.000	0.000	0.000	0.000
251	A	143	LEU	0	-0.056	0.117	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	144	ALA	0	0.087	-0.109	30.465	0.004	0.004	0.000	0.000	0.000	0.000
253	A	144	ALA	0	-0.095	0.091	30.600	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	145	ALA	0	0.053	-0.121	31.783	0.000	0.000	0.000	0.000	0.000	0.000
255	A	145	ALA	0	-0.061	0.118	32.025	0.001	0.001	0.000	0.000	0.000	0.000
256	A	146	ASN	0	0.072	-0.099	33.618	0.005	0.005	0.000	0.000	0.000	0.000
257	A	146	ASN	0	-0.128	0.075	32.853	0.004	0.004	0.000	0.000	0.000	0.000
258	A	147	ILE	0	0.110	-0.072	35.140	0.004	0.004	0.000	0.000	0.000	0.000
259	A	147	ILE	0	-0.096	0.079	34.051	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	148	ARG	0	0.131	-0.077	36.278	0.002	0.002	0.000	0.000	0.000	0.000
261	A	148	ARG	1	0.721	0.950	36.355	0.028	0.028	0.000	0.000	0.000	0.000
262	A	149	ALA	0	0.016	-0.147	37.813	0.001	0.001	0.000	0.000	0.000	0.000
263	A	149	ALA	0	-0.036	0.140	38.120	0.001	0.001	0.000	0.000	0.000	0.000
264	A	150	VAL	0	0.057	-0.095	39.672	0.004	0.004	0.000	0.000	0.000	0.000
265	A	150	VAL	0	-0.069	0.099	39.990	0.000	0.000	0.000	0.000	0.000	0.000
266	A	151	ARG	0	0.027	-0.106	42.005	0.003	0.003	0.000	0.000	0.000	0.000
267	A	151	ARG	1	0.746	1.015	44.604	0.024	0.024	0.000	0.000	0.000	0.000
268	A	152	PRO	0	0.046	-0.058	41.140	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	153	PRO	0	-0.060	-0.033	41.164	0.001	0.001	0.000	0.000	0.000	0.000
270	A	154	GLU	0	0.066	0.019	44.227	0.002	0.002	0.000	0.000	0.000	0.000
271	A	154	GLU	-1	-0.882	-0.814	48.717	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	155	PRO	0	0.037	-0.104	47.759	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	156	TYR	0	0.102	0.021	48.733	0.000	0.000	0.000	0.000	0.000	0.000
274	A	156	TYR	0	-0.102	0.102	52.811	0.000	0.000	0.000	0.000	0.000	0.000
275	A	157	LYS	0	0.043	-0.123	50.575	0.000	0.000	0.000	0.000	0.000	0.000
276	A	157	LYS	1	0.779	1.037	50.162	0.025	0.025	0.000	0.000	0.000	0.000
277	A	158	GLY	0	0.058	-0.100	46.306	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	159	LYS	0	0.095	-0.013	45.577	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	159	LYS	1	0.832	1.057	48.687	0.025	0.025	0.000	0.000	0.000	0.000
280	A	160	GLY	0	-0.013	-0.081	44.783	0.003	0.003	0.000	0.000	0.000	0.000
281	A	161	ILE	0	0.083	-0.018	40.669	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	161	ILE	0	-0.106	0.102	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	162	ARG	0	0.077	-0.060	38.773	0.004	0.004	0.000	0.000	0.000	0.000
284	A	162	ARG	1	0.830	1.028	38.774	0.038	0.038	0.000	0.000	0.000	0.000
285	A	163	TYR	0	0.164	-0.068	34.180	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	163	TYR	0	-0.105	0.058	32.656	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	164	GLU	0	0.091	-0.103	33.855	0.006	0.006	0.000	0.000	0.000	0.000
288	A	164	GLU	-1	-0.965	-0.794	31.985	-0.095	-0.095	0.000	0.000	0.000	0.000
289	A	165	GLY	0	-0.003	-0.118	33.557	0.002	0.002	0.000	0.000	0.000	0.000
290	A	166	GLU	0	0.066	-0.029	34.826	0.004	0.004	0.000	0.000	0.000	0.000
291	A	166	GLU	-1	-0.866	-0.735	36.424	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	167	LEU	0	0.108	-0.086	36.891	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	167	LEU	0	-0.112	0.091	37.803	0.000	0.000	0.000	0.000	0.000	0.000
294	A	168	VAL	0	0.089	-0.121	39.211	0.004	0.004	0.000	0.000	0.000	0.000
295	A	168	VAL	0	-0.082	0.137	41.370	0.000	0.000	0.000	0.000	0.000	0.000
296	A	169	ARG	0	0.042	-0.120	42.358	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	169	ARG	1	0.889	1.070	42.436	0.020	0.020	0.000	0.000	0.000	0.000
298	A	170	LEU	0	-0.032	-0.108	45.281	0.003	0.003	0.000	0.000	0.000	0.000
299	A	170	LEU	0	-0.017	0.025	46.584	-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:7:PRO)