FMO DATABASE

FMODB ID: 6GKQZ

Calculation Name: 2V1L-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KR41

Base Structure: X-ray

Registration Date: 2025-07-09

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	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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1182522.331199
FMO2-HF: Nuclear repulsion	1129546.082807
FMO2-HF: Total energy	-52976.248392
FMO2-MP2: Total energy	-53131.649621

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-7.31	-4.986	0.158	-0.765	-1.715	0.001

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : -0.010

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].
4	A	6	PHE	0	-0.038	0.130	3.755	-0.912	-0.760	-0.001	0.200	-0.350	-0.001
5	A	7	LYS	0	0.010	-0.133	3.876	2.136	3.168	-0.011	-0.499	-0.522	0.001
6	A	7	LYS	1	0.891	1.059	3.201	-3.465	-3.129	0.018	-0.103	-0.250	0.000
7	A	8	PRO	0	-0.006	-0.059	6.027	-0.367	-0.367	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.019	0.012	9.028	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.032	0.072	10.675	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.034	-0.063	12.365	0.108	0.108	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.060	0.082	16.923	0.017	0.017	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.078	-0.119	14.462	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.026	0.130	15.446	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	12	PRO	0	-0.063	-0.126	13.755	0.097	0.097	0.000	0.000	0.000	0.000
15	A	13	ILE	0	0.137	0.021	11.474	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.131	0.093	10.219	0.018	0.018	0.000	0.000	0.000	0.000
17	A	14	SER	0	0.002	-0.119	11.033	0.334	0.334	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.038	0.059	13.657	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	15	LYS	0	0.087	-0.055	8.958	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	15	LYS	1	0.843	1.033	7.440	-2.529	-2.529	0.000	0.000	0.000	0.000
21	A	16	PRO	0	0.011	-0.112	9.263	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	17	PHE	0	0.143	0.040	10.906	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	17	PHE	0	-0.055	0.124	10.384	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	18	HIS	0	0.134	-0.070	6.526	-0.547	-0.547	0.000	0.000	0.000	0.000
25	A	18	HIS	0	-0.100	0.046	5.439	0.787	0.787	0.000	0.000	0.000	0.000
26	A	19	ALA	0	0.091	-0.079	6.159	-1.003	-1.003	0.000	0.000	0.000	0.000
27	A	19	ALA	0	-0.120	0.082	8.796	0.068	0.068	0.000	0.000	0.000	0.000
28	A	20	LEU	0	0.106	-0.085	7.962	-0.346	-0.346	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.079	0.110	11.125	0.030	0.030	0.000	0.000	0.000	0.000
30	A	21	LEU	0	0.075	-0.106	7.984	0.017	0.017	0.000	0.000	0.000	0.000
31	A	21	LEU	0	-0.086	0.096	7.178	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	22	ALA	0	0.161	-0.063	5.380	-0.278	-0.265	-0.002	-0.001	-0.010	0.000
33	A	22	ALA	0	-0.099	0.065	4.585	-0.193	-0.163	-0.001	-0.012	-0.017	0.000
34	A	23	ASN	0	0.050	-0.055	6.147	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	23	ASN	0	-0.187	0.021	10.296	0.058	0.058	0.000	0.000	0.000	0.000
36	A	24	ILE	0	0.188	-0.058	9.782	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	24	ILE	0	-0.061	0.099	11.351	0.008	0.008	0.000	0.000	0.000	0.000
38	A	25	LEU	0	0.035	-0.119	8.167	0.287	0.287	0.000	0.000	0.000	0.000
39	A	25	LEU	0	-0.103	0.079	5.900	-0.127	-0.127	0.000	0.000	0.000	0.000
40	A	26	SER	0	0.026	-0.063	8.974	0.173	0.173	0.000	0.000	0.000	0.000
41	A	26	SER	0	-0.097	0.031	8.555	0.085	0.085	0.000	0.000	0.000	0.000
42	A	27	GLU	0	0.045	-0.143	10.165	0.121	0.121	0.000	0.000	0.000	0.000
43	A	27	GLU	-1	-0.935	-0.819	12.923	-0.645	-0.645	0.000	0.000	0.000	0.000
44	A	28	HIS	0	0.068	-0.064	13.096	0.107	0.107	0.000	0.000	0.000	0.000
45	A	28	HIS	0	-0.079	0.088	13.935	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	29	GLN	0	0.070	-0.089	12.042	0.126	0.126	0.000	0.000	0.000	0.000
47	A	29	GLN	0	-0.135	0.059	9.940	-0.204	-0.204	0.000	0.000	0.000	0.000
48	A	30	ALA	0	-0.172	-0.182	13.462	0.109	0.109	0.000	0.000	0.000	0.000
49	A	30	ALA	0	0.054	0.049	14.479	0.008	0.008	0.000	0.000	0.000	0.000
50	A	40	GLU	0	0.151	-0.013	13.820	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	40	GLU	-1	-1.068	-0.879	15.938	-0.359	-0.359	0.000	0.000	0.000	0.000
52	A	41	VAL	0	-0.018	-0.117	13.294	0.038	0.038	0.000	0.000	0.000	0.000
53	A	41	VAL	0	-0.102	0.084	11.233	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	42	VAL	0	0.107	-0.115	13.901	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	42	VAL	0	-0.046	0.139	17.019	0.007	0.007	0.000	0.000	0.000	0.000
56	A	43	MET	0	0.053	-0.102	14.558	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	43	MET	0	-0.064	0.088	9.919	0.009	0.009	0.000	0.000	0.000	0.000
58	A	44	ASN	0	0.015	-0.112	15.779	0.031	0.031	0.000	0.000	0.000	0.000
59	A	44	ASN	0	-0.088	0.055	20.283	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	45	PHE	0	0.062	-0.058	18.793	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	45	PHE	0	-0.067	0.073	14.118	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	46	ARG	0	0.082	-0.083	20.213	0.022	0.022	0.000	0.000	0.000	0.000
63	A	46	ARG	1	0.738	0.937	22.558	0.253	0.253	0.000	0.000	0.000	0.000
64	A	47	ASP	0	0.159	-0.060	24.043	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	47	ASP	-1	-0.854	-0.747	26.568	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	48	SER	0	0.032	-0.124	26.939	0.006	0.006	0.000	0.000	0.000	0.000
67	A	48	SER	0	-0.108	0.022	28.916	0.004	0.004	0.000	0.000	0.000	0.000
68	A	49	SER	0	-0.041	-0.106	29.631	0.003	0.003	0.000	0.000	0.000	0.000
69	A	49	SER	0	-0.096	0.023	30.977	0.005	0.005	0.000	0.000	0.000	0.000
70	A	50	TYR	0	0.074	-0.068	29.926	0.011	0.011	0.000	0.000	0.000	0.000
71	A	50	TYR	0	-0.103	0.086	29.186	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	51	SER	0	0.036	-0.099	31.284	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	51	SER	0	-0.064	0.036	35.601	0.001	0.001	0.000	0.000	0.000	0.000
74	A	52	ALA	0	0.065	-0.107	34.412	0.001	0.001	0.000	0.000	0.000	0.000
75	A	52	ALA	0	-0.063	0.103	36.726	0.000	0.000	0.000	0.000	0.000	0.000
76	A	53	GLU	0	-0.026	-0.133	36.221	0.003	0.003	0.000	0.000	0.000	0.000
77	A	53	GLU	-1	-1.015	-0.871	39.450	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	54	ASP	0	0.035	-0.136	37.672	0.006	0.006	0.000	0.000	0.000	0.000
79	A	54	ASP	-1	-0.893	-0.794	36.698	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	55	GLY	0	-0.066	-0.105	34.099	0.003	0.003	0.000	0.000	0.000	0.000
81	A	56	GLY	0	0.074	0.021	31.061	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	57	PHE	0	0.009	-0.054	26.312	0.012	0.012	0.000	0.000	0.000	0.000
83	A	57	PHE	0	-0.113	0.106	25.340	0.000	0.000	0.000	0.000	0.000	0.000
84	A	58	HIS	0	0.137	-0.100	25.765	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	58	HIS	1	0.726	0.967	25.061	0.066	0.066	0.000	0.000	0.000	0.000
86	A	59	PRO	0	-0.001	-0.073	23.859	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	60	VAL	0	0.056	0.004	19.950	0.027	0.027	0.000	0.000	0.000	0.000
88	A	60	VAL	0	-0.095	0.091	18.008	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	61	GLU	0	0.099	-0.116	18.519	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	61	GLU	-1	-0.921	-0.784	18.440	-0.265	-0.265	0.000	0.000	0.000	0.000
91	A	62	ILE	0	0.053	-0.098	14.162	0.073	0.073	0.000	0.000	0.000	0.000
92	A	62	ILE	0	-0.094	0.079	12.203	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	63	ALA	0	0.128	-0.086	14.651	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	63	ALA	0	-0.058	0.127	16.002	0.013	0.013	0.000	0.000	0.000	0.000
95	A	64	LEU	0	0.010	-0.136	10.570	0.101	0.101	0.000	0.000	0.000	0.000
96	A	64	LEU	0	-0.035	0.096	8.537	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	65	SER	0	0.035	-0.076	10.487	0.039	0.039	0.000	0.000	0.000	0.000
98	A	65	SER	0	-0.020	0.064	12.307	0.009	0.009	0.000	0.000	0.000	0.000
99	A	66	GLN	0	0.036	-0.088	8.488	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	66	GLN	0	-0.124	0.074	9.177	0.128	0.128	0.000	0.000	0.000	0.000
101	A	67	SER	0	0.081	-0.081	8.351	0.150	0.150	0.000	0.000	0.000	0.000
102	A	67	SER	0	-0.047	0.041	8.380	0.044	0.044	0.000	0.000	0.000	0.000
103	A	68	SER	0	0.012	-0.079	9.955	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	68	SER	0	-0.048	0.064	12.976	0.017	0.017	0.000	0.000	0.000	0.000
105	A	69	ASP	0	-0.047	-0.121	9.698	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	69	ASP	-1	-0.857	-0.795	7.549	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	70	GLY	0	-0.031	-0.112	7.600	0.129	0.129	0.000	0.000	0.000	0.000
108	A	71	GLN	0	0.052	0.044	3.857	-0.519	-0.438	-0.002	0.012	-0.091	0.000
109	A	71	GLN	0	-0.181	0.010	2.959	0.511	0.850	0.158	-0.217	-0.280	0.001
110	A	72	TRP	0	0.105	-0.113	3.875	0.527	0.780	0.000	-0.134	-0.119	0.000
111	A	72	TRP	0	-0.060	0.106	4.336	0.027	0.115	-0.001	-0.011	-0.076	0.000
112	A	73	CYS	0	0.130	-0.132	5.954	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	73	CYS	0	-0.084	0.138	9.569	0.040	0.040	0.000	0.000	0.000	0.000
114	A	74	ILE	0	0.076	-0.086	8.794	-0.248	-0.248	0.000	0.000	0.000	0.000
115	A	74	ILE	0	-0.119	0.083	9.403	0.028	0.028	0.000	0.000	0.000	0.000
116	A	75	GLU	0	0.066	-0.112	10.614	0.155	0.155	0.000	0.000	0.000	0.000
117	A	75	GLU	-1	-0.912	-0.796	12.881	-0.357	-0.357	0.000	0.000	0.000	0.000
118	A	76	TYR	0	0.065	-0.121	14.174	0.083	0.083	0.000	0.000	0.000	0.000
119	A	76	TYR	0	-0.105	0.069	17.793	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	77	ILE	0	0.056	-0.091	15.496	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	77	ILE	0	-0.097	0.075	13.570	0.007	0.007	0.000	0.000	0.000	0.000
122	A	78	THR	0	0.007	-0.087	17.154	0.049	0.049	0.000	0.000	0.000	0.000
123	A	78	THR	0	-0.052	0.042	21.031	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	79	ASP	0	0.125	-0.055	20.644	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	79	ASP	-1	-0.871	-0.777	21.903	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	80	PHE	0	0.060	-0.106	22.913	0.017	0.017	0.000	0.000	0.000	0.000
127	A	80	PHE	0	-0.059	0.092	22.174	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	81	ALA	0	0.115	-0.084	26.224	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	81	ALA	0	-0.082	0.088	29.205	0.003	0.003	0.000	0.000	0.000	0.000
130	A	82	TYR	0	0.058	-0.097	29.700	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	82	TYR	0	-0.051	0.105	32.402	0.000	0.000	0.000	0.000	0.000	0.000
132	A	83	VAL	0	0.006	-0.130	33.233	0.006	0.006	0.000	0.000	0.000	0.000
133	A	83	VAL	0	-0.080	0.135	33.074	0.001	0.001	0.000	0.000	0.000	0.000
134	A	84	GLY	0	-0.002	-0.120	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	85	ASN	0	0.086	0.044	38.981	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	85	ASN	0	-0.113	0.056	41.235	0.002	0.002	0.000	0.000	0.000	0.000
137	A	86	HIS	0	0.150	-0.052	41.787	0.003	0.003	0.000	0.000	0.000	0.000
138	A	86	HIS	0	-0.182	0.021	44.329	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	87	PHE	0	0.101	-0.073	41.978	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	87	PHE	0	-0.122	0.070	41.312	0.001	0.001	0.000	0.000	0.000	0.000
141	A	88	PRO	0	-0.035	-0.107	37.136	0.000	0.000	0.000	0.000	0.000	0.000
142	A	89	GLU	0	0.096	-0.008	35.278	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	89	GLU	-1	-1.007	-0.852	34.887	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	90	LEU	0	0.059	-0.112	30.570	0.008	0.008	0.000	0.000	0.000	0.000
145	A	90	LEU	0	-0.076	0.097	28.731	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	91	GLU	0	0.026	-0.109	30.267	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	91	GLU	-1	-0.950	-0.855	31.029	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	92	ARG	0	0.069	-0.097	26.429	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	92	ARG	1	0.775	0.992	23.321	0.119	0.119	0.000	0.000	0.000	0.000
150	A	93	CYS	0	0.164	-0.082	26.851	0.012	0.012	0.000	0.000	0.000	0.000
151	A	93	CYS	0	-0.186	0.088	26.847	0.002	0.002	0.000	0.000	0.000	0.000
152	A	94	LEU	0	-0.013	-0.139	24.365	0.015	0.015	0.000	0.000	0.000	0.000
153	A	94	LEU	0	-0.060	0.082	23.551	0.004	0.004	0.000	0.000	0.000	0.000
154	A	95	ASP	0	0.120	-0.089	21.961	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	95	ASP	-1	-0.872	-0.753	22.058	-0.098	-0.098	0.000	0.000	0.000	0.000
156	A	96	PHE	0	0.014	-0.085	18.770	0.027	0.027	0.000	0.000	0.000	0.000
157	A	96	PHE	0	-0.085	0.072	18.045	0.018	0.018	0.000	0.000	0.000	0.000
158	A	97	ASP	0	0.233	-0.062	17.908	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	97	ASP	-1	-0.964	-0.817	19.548	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	98	PHE	0	0.014	-0.146	14.920	0.044	0.044	0.000	0.000	0.000	0.000
161	A	98	PHE	0	-0.052	0.105	14.269	0.052	0.052	0.000	0.000	0.000	0.000
162	A	99	GLN	0	0.081	-0.091	16.401	0.039	0.039	0.000	0.000	0.000	0.000
163	A	99	GLN	0	-0.100	0.091	16.088	0.022	0.022	0.000	0.000	0.000	0.000
164	A	100	ARG	0	0.055	-0.129	17.581	0.019	0.019	0.000	0.000	0.000	0.000
165	A	100	ARG	1	0.696	1.002	21.539	0.021	0.021	0.000	0.000	0.000	0.000
166	A	101	GLY	0	-0.033	-0.110	19.338	0.020	0.020	0.000	0.000	0.000	0.000
167	A	102	ASP	0	0.036	-0.012	20.306	0.029	0.029	0.000	0.000	0.000	0.000
168	A	102	ASP	-1	-0.877	-0.800	23.338	0.016	0.016	0.000	0.000	0.000	0.000
169	A	103	PHE	0	0.081	-0.056	21.431	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	103	PHE	0	-0.098	0.065	22.237	0.009	0.009	0.000	0.000	0.000	0.000
171	A	104	PHE	0	0.107	-0.088	23.366	0.008	0.008	0.000	0.000	0.000	0.000
172	A	104	PHE	0	-0.051	0.096	25.820	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	105	THR	0	0.067	-0.051	25.578	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	105	THR	0	-0.040	0.036	26.251	0.003	0.003	0.000	0.000	0.000	0.000
175	A	106	ALA	0	0.087	-0.074	28.368	0.006	0.006	0.000	0.000	0.000	0.000
176	A	106	ALA	0	-0.053	0.119	31.966	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	107	TYR	0	0.012	-0.131	31.941	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	107	TYR	0	-0.092	0.085	31.911	0.000	0.000	0.000	0.000	0.000	0.000
179	A	108	HIS	0	0.035	-0.109	29.786	0.002	0.002	0.000	0.000	0.000	0.000
180	A	108	HIS	0	-0.091	0.075	29.206	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	109	GLY	0	0.016	-0.079	31.247	0.005	0.005	0.000	0.000	0.000	0.000
182	A	110	TRP	0	0.102	-0.006	27.985	0.000	0.000	0.000	0.000	0.000	0.000
183	A	110	TRP	0	-0.095	0.100	24.467	0.002	0.002	0.000	0.000	0.000	0.000
184	A	111	ASN	0	0.051	-0.107	26.844	0.001	0.001	0.000	0.000	0.000	0.000
185	A	111	ASN	0	-0.149	0.063	27.186	0.009	0.009	0.000	0.000	0.000	0.000
186	A	112	PRO	0	0.069	-0.062	24.389	0.002	0.002	0.000	0.000	0.000	0.000
187	A	113	ILE	0	0.115	-0.013	20.475	0.002	0.002	0.000	0.000	0.000	0.000
188	A	113	ILE	0	-0.086	0.129	18.426	0.007	0.007	0.000	0.000	0.000	0.000
189	A	114	VAL	0	0.037	-0.107	19.947	0.019	0.019	0.000	0.000	0.000	0.000
190	A	114	VAL	0	-0.093	0.093	19.936	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	115	GLY	0	0.016	-0.104	20.609	0.032	0.032	0.000	0.000	0.000	0.000
192	A	116	ASN	0	0.094	0.001	22.944	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	116	ASN	0	-0.116	0.097	23.845	0.001	0.001	0.000	0.000	0.000	0.000
194	A	117	ARG	0	0.145	-0.078	23.625	0.012	0.012	0.000	0.000	0.000	0.000
195	A	117	ARG	1	0.733	0.977	26.515	-0.117	-0.117	0.000	0.000	0.000	0.000
196	A	118	ASP	0	0.044	-0.104	25.136	0.013	0.013	0.000	0.000	0.000	0.000
197	A	118	ASP	-1	-0.870	-0.779	27.585	0.085	0.085	0.000	0.000	0.000	0.000
198	A	119	ALA	0	0.134	-0.072	22.941	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	119	ALA	0	-0.063	0.105	22.226	0.000	0.000	0.000	0.000	0.000	0.000
200	A	120	ARG	0	0.138	-0.063	20.374	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	120	ARG	1	0.723	0.993	19.307	-0.299	-0.299	0.000	0.000	0.000	0.000
202	A	121	GLU	0	0.059	-0.105	21.020	0.021	0.021	0.000	0.000	0.000	0.000
203	A	121	GLU	-1	-0.948	-0.838	24.283	0.172	0.172	0.000	0.000	0.000	0.000
204	A	122	LEU	0	0.089	-0.121	23.451	0.002	0.002	0.000	0.000	0.000	0.000
205	A	122	LEU	0	-0.082	0.121	24.042	0.000	0.000	0.000	0.000	0.000	0.000
206	A	123	TYR	0	0.104	-0.077	19.336	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	123	TYR	0	-0.105	0.048	14.167	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	124	GLN	0	0.055	-0.097	19.352	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	124	GLN	0	-0.082	0.063	19.215	0.049	0.049	0.000	0.000	0.000	0.000
210	A	125	LEU	0	0.062	-0.090	20.372	0.000	0.000	0.000	0.000	0.000	0.000
211	A	125	LEU	0	-0.096	0.100	24.607	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	126	TRP	0	0.097	-0.080	21.523	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	126	TRP	0	-0.095	0.071	16.347	0.006	0.006	0.000	0.000	0.000	0.000
214	A	127	GLU	0	0.101	-0.095	17.185	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	127	GLU	-1	-0.804	-0.724	13.903	0.308	0.308	0.000	0.000	0.000	0.000
216	A	128	SER	0	0.013	-0.083	18.231	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	128	SER	0	-0.036	0.068	20.773	0.000	0.000	0.000	0.000	0.000	0.000
218	A	129	ASN	0	0.055	-0.078	20.162	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	129	ASN	0	-0.155	0.045	22.850	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	130	PHE	0	0.140	-0.063	18.809	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	130	PHE	0	-0.061	0.091	14.867	0.002	0.002	0.000	0.000	0.000	0.000
222	A	131	LEU	0	0.075	-0.096	16.959	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	131	LEU	0	-0.121	0.064	13.720	0.011	0.011	0.000	0.000	0.000	0.000
224	A	132	ALA	0	0.121	-0.072	17.708	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	132	ALA	0	-0.087	0.092	22.144	0.004	0.004	0.000	0.000	0.000	0.000
226	A	133	TYR	0	0.001	-0.096	21.232	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	133	TYR	0	-0.047	0.060	21.343	0.002	0.002	0.000	0.000	0.000	0.000
228	A	134	VAL	0	0.114	-0.059	17.737	0.001	0.001	0.000	0.000	0.000	0.000
229	A	134	VAL	0	-0.083	0.086	15.921	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	135	ALA	0	0.090	-0.094	19.192	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	135	ALA	0	-0.122	0.078	18.599	0.009	0.009	0.000	0.000	0.000	0.000
232	A	136	THR	0	-0.114	-0.110	19.800	0.006	0.006	0.000	0.000	0.000	0.000
233	A	136	THR	0	-0.098	0.017	23.426	0.003	0.003	0.000	0.000	0.000	0.000
234	A	137	GLU	0	0.107	-0.089	21.879	0.010	0.010	0.000	0.000	0.000	0.000
235	A	137	GLU	-1	-1.030	-0.870	21.792	-0.174	-0.174	0.000	0.000	0.000	0.000
236	A	138	ALA	0	0.093	-0.117	23.093	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	138	ALA	0	-0.088	0.095	23.715	0.003	0.003	0.000	0.000	0.000	0.000
238	A	139	PHE	0	-0.032	-0.102	22.054	0.016	0.016	0.000	0.000	0.000	0.000
239	A	139	PHE	0	-0.129	0.052	20.228	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	140	ASP	0	0.134	-0.063	22.541	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	140	ASP	-1	-0.832	-0.768	26.630	-0.153	-0.153	0.000	0.000	0.000	0.000
242	A	141	ASP	0	0.113	-0.084	23.893	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	141	ASP	-1	-0.947	-0.781	24.042	-0.233	-0.233	0.000	0.000	0.000	0.000
244	A	142	ILE	0	0.101	-0.115	19.207	0.017	0.017	0.000	0.000	0.000	0.000
245	A	142	ILE	0	-0.093	0.109	17.097	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	143	SER	0	-0.016	-0.084	19.245	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	143	SER	0	-0.019	0.078	20.257	0.023	0.023	0.000	0.000	0.000	0.000
248	A	144	LEU	0	0.130	-0.090	15.917	0.003	0.003	0.000	0.000	0.000	0.000
249	A	144	LEU	0	-0.083	0.113	12.800	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	145	THR	0	-0.175	-0.170	16.925	0.011	0.011	0.000	0.000	0.000	0.000
251	A	145	THR	0	0.087	0.043	19.378	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)