FMO DATABASE

FMODB ID: VK3G1

Calculation Name: 4L3R-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L3R

Chain ID: A

ChEMBL ID:

UniProt ID:

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1312861.879488
FMO2-HF: Nuclear repulsion	1257098.285837
FMO2-HF: Total energy	-55763.593651
FMO2-MP2: Total energy	-55926.938029

3D Structure Molmil

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:30:ASP)

Summations of interaction energy for fragment #1(A:30:ASP)

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.
-15.218	-11.597	3.219	-3.27	-3.572	0.018

Interaction energy analysis for fragmet #1(A:30:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.113 / q_NPA : -0.005

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	31	ASP	-1	-0.940	-0.834	3.657	-6.433	-5.536	0.007	-0.406	-0.498	-0.002
5	A	32	VAL	0	0.089	-0.099	3.140	-2.776	-0.955	0.036	-0.936	-0.921	0.005
6	A	32	VAL	0	-0.082	0.107	3.818	-0.312	0.176	0.010	-0.247	-0.252	0.002
7	A	33	MET	0	0.107	-0.098	3.731	-2.407	-1.986	0.006	-0.160	-0.268	0.001
8	A	33	MET	0	-0.097	0.116	2.331	-2.338	-2.360	3.162	-1.519	-1.620	0.012
9	A	34	GLU	0	0.117	-0.082	5.090	-0.591	-0.591	0.000	0.000	0.000	0.000
10	A	34	GLU	-1	-0.847	-0.773	6.103	-0.427	-0.427	0.000	0.000	0.000	0.000
11	A	35	ILE	0	0.025	-0.135	6.998	-0.446	-0.446	0.000	0.000	0.000	0.000
12	A	35	ILE	0	-0.081	0.105	7.891	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	36	PHE	0	0.053	-0.105	8.654	-0.302	-0.302	0.000	0.000	0.000	0.000
14	A	36	PHE	0	-0.073	0.077	8.347	0.113	0.113	0.000	0.000	0.000	0.000
15	A	37	ASN	0	0.025	-0.066	9.344	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	37	ASN	0	-0.182	0.038	8.375	0.062	0.062	0.000	0.000	0.000	0.000
17	A	38	ASP	0	0.097	-0.105	10.352	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	38	ASP	-1	-0.995	-0.840	14.082	0.261	0.261	0.000	0.000	0.000	0.000
19	A	39	LYS	0	0.012	-0.122	14.180	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	39	LYS	1	0.703	0.974	10.817	-0.202	-0.202	0.000	0.000	0.000	0.000
21	A	40	THR	0	0.064	-0.074	15.549	0.099	0.099	0.000	0.000	0.000	0.000
22	A	40	THR	0	-0.082	0.055	19.231	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	41	TRP	0	0.118	-0.078	17.366	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	41	TRP	0	-0.158	0.097	11.936	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	42	LYS	0	0.137	-0.117	18.189	0.025	0.025	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.637	0.989	22.027	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	43	LEU	0	0.099	-0.106	21.613	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.110	0.102	22.855	0.001	0.001	0.000	0.000	0.000	0.000
29	A	44	SER	0	-0.045	-0.101	23.239	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	44	SER	0	-0.036	0.070	22.403	0.003	0.003	0.000	0.000	0.000	0.000
31	A	45	ARG	0	0.066	-0.074	24.072	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.866	1.043	20.063	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	46	ILE	0	0.074	-0.082	24.223	0.024	0.024	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.074	0.096	24.919	0.000	0.000	0.000	0.000	0.000	0.000
35	A	47	THR	0	0.095	-0.044	25.370	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.081	0.046	24.984	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	48	THR	0	0.087	-0.080	26.003	0.024	0.024	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.086	0.038	28.708	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	49	GLU	0	0.102	-0.061	23.759	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.928	-0.831	21.944	0.137	0.137	0.000	0.000	0.000	0.000
41	A	50	LYS	0	-0.001	-0.101	23.186	0.000	0.000	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.871	1.053	23.319	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	51	GLY	0	0.023	-0.096	25.468	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	52	LYS	0	-0.006	-0.026	26.383	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	LYS	1	0.868	1.050	26.221	0.047	0.047	0.000	0.000	0.000	0.000
46	A	53	GLU	0	0.062	-0.107	28.751	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.792	-0.746	30.329	0.047	0.047	0.000	0.000	0.000	0.000
48	A	54	GLN	0	0.142	-0.073	28.346	0.007	0.007	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.096	0.100	28.260	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.039	-0.131	28.216	0.014	0.014	0.000	0.000	0.000	0.000
51	A	55	PHE	0	-0.080	0.101	28.078	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	TYR	0	0.112	-0.068	30.225	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.070	0.095	28.791	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	GLN	0	0.083	-0.106	31.716	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.080	0.108	35.634	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.022	-0.104	35.281	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.062	0.008	33.289	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.103	0.108	30.155	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.012	-0.150	34.459	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.073	0.109	32.385	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.068	-0.068	37.769	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.017	0.063	40.765	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	ASN	0	0.025	-0.064	41.450	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.055	0.063	44.012	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	63	GLU	0	0.183	-0.096	41.290	0.007	0.007	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.978	-0.827	42.117	0.040	0.040	0.000	0.000	0.000	0.000
67	A	64	ALA	0	0.110	-0.095	41.254	0.001	0.001	0.000	0.000	0.000	0.000
68	A	64	ALA	0	-0.087	0.110	44.395	0.000	0.000	0.000	0.000	0.000	0.000
69	A	65	GLU	0	0.034	-0.118	40.164	0.002	0.002	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.884	-0.802	39.287	0.091	0.091	0.000	0.000	0.000	0.000
71	A	66	GLU	0	0.133	-0.067	36.775	0.009	0.009	0.000	0.000	0.000	0.000
72	A	66	GLU	-1	-0.882	-0.782	35.762	0.063	0.063	0.000	0.000	0.000	0.000
73	A	67	LYS	0	0.066	-0.111	36.659	0.004	0.004	0.000	0.000	0.000	0.000
74	A	67	LYS	1	0.812	1.034	40.069	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	68	ALA	0	0.099	-0.096	37.907	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	68	ALA	0	-0.081	0.098	39.276	0.001	0.001	0.000	0.000	0.000	0.000
77	A	69	SER	0	-0.010	-0.102	34.606	0.003	0.003	0.000	0.000	0.000	0.000
78	A	69	SER	0	-0.011	0.035	33.521	0.001	0.001	0.000	0.000	0.000	0.000
79	A	70	ARG	0	0.080	-0.072	33.440	0.011	0.011	0.000	0.000	0.000	0.000
80	A	70	ARG	1	0.710	0.955	32.606	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	71	GLU	0	0.017	-0.110	34.317	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	71	GLU	-1	-0.871	-0.775	37.623	0.060	0.060	0.000	0.000	0.000	0.000
83	A	72	LEU	0	0.079	-0.094	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	72	LEU	0	-0.094	0.097	33.625	0.003	0.003	0.000	0.000	0.000	0.000
85	A	73	LEU	0	0.141	-0.081	30.165	0.014	0.014	0.000	0.000	0.000	0.000
86	A	73	LEU	0	-0.110	0.105	27.241	0.000	0.000	0.000	0.000	0.000	0.000
87	A	74	LYS	0	0.011	-0.120	29.614	0.008	0.008	0.000	0.000	0.000	0.000
88	A	74	LYS	1	0.770	0.973	32.924	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	75	ILE	0	0.088	-0.069	31.145	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	75	ILE	0	-0.105	0.096	31.160	0.000	0.000	0.000	0.000	0.000	0.000
91	A	76	THR	0	0.001	-0.086	28.195	0.012	0.012	0.000	0.000	0.000	0.000
92	A	76	THR	0	0.000	0.067	26.475	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	77	GLU	0	0.131	-0.103	26.335	0.010	0.010	0.000	0.000	0.000	0.000
94	A	77	GLU	-1	-0.907	-0.795	27.720	0.148	0.148	0.000	0.000	0.000	0.000
95	A	78	ASN	0	0.028	-0.063	26.721	0.030	0.030	0.000	0.000	0.000	0.000
96	A	78	ASN	0	-0.085	0.057	29.811	0.007	0.007	0.000	0.000	0.000	0.000
97	A	79	PHE	0	0.058	-0.054	26.000	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	79	PHE	0	-0.109	0.065	25.942	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	80	THR	0	0.082	-0.102	22.477	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	80	THR	0	-0.048	0.062	22.270	0.012	0.012	0.000	0.000	0.000	0.000
101	A	81	LEU	0	0.118	-0.084	19.428	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	81	LEU	0	-0.124	0.092	17.301	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	82	ASN	0	0.041	-0.103	16.624	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	82	ASN	0	-0.051	0.096	17.389	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	83	PHE	0	0.131	-0.054	12.809	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	83	PHE	0	-0.092	0.093	11.996	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	84	ASN	0	0.083	-0.078	13.360	0.036	0.036	0.000	0.000	0.000	0.000
108	A	84	ASN	0	-0.077	0.070	15.057	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	85	CYS	0	0.152	-0.078	13.785	0.164	0.164	0.000	0.000	0.000	0.000
110	A	85	CYS	0	-0.102	0.076	12.113	0.092	0.092	0.000	0.000	0.000	0.000
111	A	86	ALA	0	0.085	-0.090	14.872	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	86	ALA	0	-0.041	0.126	19.100	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	87	ASP	0	0.088	-0.113	18.379	0.090	0.090	0.000	0.000	0.000	0.000
114	A	87	ASP	-1	-0.973	-0.827	21.221	0.480	0.480	0.000	0.000	0.000	0.000
115	A	88	VAL	0	0.051	-0.121	20.705	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	88	VAL	0	-0.140	0.098	19.984	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	89	ASN	0	0.079	-0.070	22.122	0.015	0.015	0.000	0.000	0.000	0.000
118	A	89	ASN	0	-0.159	0.032	24.601	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	90	GLY	0	0.022	-0.112	23.748	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	91	GLU	0	0.067	-0.005	19.873	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	91	GLU	-1	-0.990	-0.848	18.809	0.744	0.744	0.000	0.000	0.000	0.000
122	A	92	VAL	0	0.068	-0.106	16.641	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	92	VAL	0	-0.093	0.101	14.892	0.002	0.002	0.000	0.000	0.000	0.000
124	A	93	THR	0	-0.040	-0.120	15.025	0.145	0.145	0.000	0.000	0.000	0.000
125	A	93	THR	0	-0.014	0.103	16.207	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	94	GLY	0	0.029	-0.097	12.548	0.007	0.007	0.000	0.000	0.000	0.000
127	A	95	THR	0	-0.048	-0.005	13.569	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	95	THR	0	-0.044	0.036	17.023	0.008	0.008	0.000	0.000	0.000	0.000
129	A	96	VAL	0	0.108	-0.077	15.158	0.109	0.109	0.000	0.000	0.000	0.000
130	A	96	VAL	0	-0.101	0.090	15.317	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	97	SER	0	0.040	-0.090	17.416	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	97	SER	0	0.005	0.111	19.833	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	98	ALA	0	0.074	-0.105	20.052	0.015	0.015	0.000	0.000	0.000	0.000
134	A	98	ALA	0	-0.062	0.097	21.261	0.000	0.000	0.000	0.000	0.000	0.000
135	A	99	HIS	0	0.066	-0.084	22.624	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	99	HIS	1	0.719	0.971	25.720	-0.232	-0.232	0.000	0.000	0.000	0.000
137	A	100	ALA	0	0.138	-0.035	26.132	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	100	ALA	0	-0.137	0.067	28.018	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	101	VAL	0	0.095	-0.086	28.354	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	101	VAL	0	-0.112	0.070	31.499	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	102	LYS	0	0.061	-0.111	31.782	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	102	LYS	1	0.793	1.018	34.630	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	103	ALA	0	0.062	-0.079	31.034	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	103	ALA	0	-0.092	0.087	30.607	0.000	0.000	0.000	0.000	0.000	0.000
145	A	104	ASN	0	0.046	-0.098	27.166	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	104	ASN	0	-0.066	0.071	27.090	0.002	0.002	0.000	0.000	0.000	0.000
147	A	105	ILE	0	0.099	-0.089	23.849	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	105	ILE	0	-0.074	0.110	22.295	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	106	SER	0	0.001	-0.086	23.098	0.016	0.016	0.000	0.000	0.000	0.000
150	A	106	SER	0	-0.016	0.072	24.676	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	107	ASP	0	0.085	-0.067	19.956	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	107	ASP	-1	-0.939	-0.810	19.676	0.642	0.642	0.000	0.000	0.000	0.000
153	A	108	ALA	0	0.141	-0.102	20.728	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	108	ALA	0	-0.116	0.077	20.115	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	109	ILE	0	0.121	-0.081	18.371	0.100	0.100	0.000	0.000	0.000	0.000
156	A	109	ILE	0	-0.114	0.081	18.293	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	110	LEU	0	0.137	-0.091	14.473	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	110	LEU	0	-0.118	0.115	11.564	0.023	0.023	0.000	0.000	0.000	0.000
159	A	111	LYS	0	-0.007	-0.128	13.638	0.087	0.087	0.000	0.000	0.000	0.000
160	A	111	LYS	1	0.866	1.053	14.808	-1.069	-1.069	0.000	0.000	0.000	0.000
161	A	112	ILE	0	0.116	-0.074	10.327	-0.309	-0.309	0.000	0.000	0.000	0.000
162	A	112	ILE	0	-0.054	0.103	8.572	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	113	ASP	0	0.076	-0.108	7.884	0.534	0.534	0.000	0.000	0.000	0.000
164	A	113	ASP	-1	-0.923	-0.808	7.958	1.782	1.782	0.000	0.000	0.000	0.000
165	A	114	GLY	0	0.049	-0.090	4.687	-0.334	-0.318	-0.002	-0.002	-0.013	0.000
166	A	115	LYS	0	0.033	-0.014	5.775	-0.930	-0.930	0.000	0.000	0.000	0.000
167	A	115	LYS	1	0.867	1.047	6.917	-0.723	-0.723	0.000	0.000	0.000	0.000
168	A	116	GLU	0	0.028	-0.101	7.943	-0.314	-0.314	0.000	0.000	0.000	0.000
169	A	116	GLU	-1	-0.940	-0.802	11.022	0.695	0.695	0.000	0.000	0.000	0.000
170	A	117	HIS	0	0.008	-0.104	9.277	-0.082	-0.082	0.000	0.000	0.000	0.000
171	A	117	HIS	0	-0.125	0.090	6.902	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	118	THR	0	0.135	-0.093	10.392	-0.130	-0.130	0.000	0.000	0.000	0.000
173	A	118	THR	0	-0.087	0.034	12.751	0.072	0.072	0.000	0.000	0.000	0.000
174	A	119	ILE	0	0.064	-0.100	11.561	0.284	0.284	0.000	0.000	0.000	0.000
175	A	119	ILE	0	-0.098	0.092	12.666	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	120	SER	0	0.041	-0.096	13.932	-0.144	-0.144	0.000	0.000	0.000	0.000
177	A	120	SER	0	-0.054	0.072	17.180	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	121	ILE	0	0.101	-0.078	16.363	0.141	0.141	0.000	0.000	0.000	0.000
179	A	121	ILE	0	-0.078	0.111	16.766	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	122	SER	0	0.009	-0.108	18.831	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	122	SER	0	-0.025	0.097	20.810	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	123	GLY	0	0.023	-0.102	21.782	0.032	0.032	0.000	0.000	0.000	0.000
183	A	124	LYS	0	0.043	0.032	24.607	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	124	LYS	1	0.900	1.046	28.650	-0.288	-0.288	0.000	0.000	0.000	0.000
185	A	125	ALA	0	0.140	-0.070	26.960	0.025	0.025	0.000	0.000	0.000	0.000
186	A	125	ALA	0	-0.064	0.101	28.251	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	126	TYR	0	0.018	-0.142	28.465	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	126	TYR	0	-0.088	0.134	29.692	0.001	0.001	0.000	0.000	0.000	0.000
189	A	127	GLY	0	0.047	-0.090	30.787	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	128	SER	0	0.072	0.001	33.359	0.011	0.011	0.000	0.000	0.000	0.000
191	A	128	SER	0	-0.040	0.083	36.223	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	129	GLU	0	0.005	-0.122	33.951	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	129	GLU	-1	-0.755	-0.734	31.870	0.190	0.190	0.000	0.000	0.000	0.000
194	A	130	SER	0	-0.005	-0.112	35.228	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	130	SER	0	-0.013	0.092	38.749	0.001	0.001	0.000	0.000	0.000	0.000
196	A	131	ASP	0	0.076	-0.091	35.517	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	131	ASP	-1	-0.775	-0.746	33.753	0.136	0.136	0.000	0.000	0.000	0.000
198	A	132	LYS	0	0.035	-0.123	34.838	0.013	0.013	0.000	0.000	0.000	0.000
199	A	132	LYS	1	0.805	1.023	35.415	-0.101	-0.101	0.000	0.000	0.000	0.000
200	A	133	LEU	0	0.112	-0.086	31.467	0.009	0.009	0.000	0.000	0.000	0.000
201	A	133	LEU	0	-0.061	0.122	29.040	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	134	ALA	0	0.110	-0.100	29.902	0.018	0.018	0.000	0.000	0.000	0.000
203	A	134	ALA	0	-0.112	0.090	31.605	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	135	LYS	0	0.070	-0.091	29.778	0.024	0.024	0.000	0.000	0.000	0.000
205	A	135	LYS	1	0.799	1.023	33.161	-0.146	-0.146	0.000	0.000	0.000	0.000
206	A	136	VAL	0	0.084	-0.075	29.578	0.020	0.020	0.000	0.000	0.000	0.000
207	A	136	VAL	0	-0.076	0.110	28.010	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	137	PHE	0	0.132	-0.057	25.868	0.016	0.016	0.000	0.000	0.000	0.000
209	A	137	PHE	0	-0.115	0.070	23.357	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	138	ILE	0	0.061	-0.099	25.092	0.033	0.033	0.000	0.000	0.000	0.000
211	A	138	ILE	0	-0.085	0.086	26.369	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	139	SER	0	0.035	-0.099	25.868	0.034	0.034	0.000	0.000	0.000	0.000
213	A	139	SER	0	-0.069	0.046	28.651	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	140	GLY	0	-0.008	-0.097	24.532	0.011	0.011	0.000	0.000	0.000	0.000
215	A	141	LEU	0	0.063	-0.001	21.095	0.020	0.020	0.000	0.000	0.000	0.000
216	A	141	LEU	0	-0.063	0.099	19.958	0.006	0.006	0.000	0.000	0.000	0.000
217	A	142	PHE	0	0.042	-0.095	20.785	0.069	0.069	0.000	0.000	0.000	0.000
218	A	142	PHE	0	-0.113	0.081	23.087	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	143	ASN	0	0.122	-0.056	23.091	0.017	0.017	0.000	0.000	0.000	0.000
220	A	143	ASN	0	-0.167	0.033	24.508	0.005	0.005	0.000	0.000	0.000	0.000
221	A	144	VAL	0	0.064	-0.115	18.551	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	144	VAL	0	-0.084	0.103	17.357	0.007	0.007	0.000	0.000	0.000	0.000
223	A	145	PHE	0	0.086	-0.056	17.942	0.028	0.028	0.000	0.000	0.000	0.000
224	A	145	PHE	0	-0.138	0.043	18.946	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	146	LYS	0	0.073	-0.067	14.529	0.073	0.073	0.000	0.000	0.000	0.000
226	A	146	LYS	1	0.801	1.010	14.915	-0.220	-0.220	0.000	0.000	0.000	0.000
227	A	147	TYR	0	0.024	-0.122	12.853	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	147	TYR	0	-0.064	0.094	7.060	0.301	0.301	0.000	0.000	0.000	0.000
229	A	148	GLU	0	0.133	-0.091	11.803	0.012	0.012	0.000	0.000	0.000	0.000
230	A	148	GLU	-1	-0.944	-0.794	13.514	0.000	0.000	0.000	0.000	0.000	0.000
231	A	149	GLY	0	-0.027	-0.134	11.650	0.102	0.102	0.000	0.000	0.000	0.000
232	A	150	ASP	0	0.113	0.081	10.473	-0.153	-0.153	0.000	0.000	0.000	0.000
233	A	150	ASP	-1	-0.868	-0.827	12.288	-0.307	-0.307	0.000	0.000	0.000	0.000
234	A	151	VAL	0	0.171	-0.075	11.088	0.177	0.177	0.000	0.000	0.000	0.000
235	A	151	VAL	0	-0.115	0.089	10.437	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	152	HIS	0	-0.021	-0.106	11.899	0.138	0.138	0.000	0.000	0.000	0.000
237	A	152	HIS	1	0.768	0.994	16.359	0.186	0.186	0.000	0.000	0.000	0.000
238	A	153	ASN	0	0.152	-0.057	14.693	0.070	0.070	0.000	0.000	0.000	0.000
239	A	153	ASN	0	-0.163	0.019	15.846	0.037	0.037	0.000	0.000	0.000	0.000
240	A	154	LEU	0	0.164	-0.079	13.951	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	154	LEU	0	-0.085	0.117	12.382	0.009	0.009	0.000	0.000	0.000	0.000
242	A	155	THR	0	-0.015	-0.106	14.990	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	155	THR	0	-0.049	0.082	16.634	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	156	LEU	0	0.076	-0.091	15.414	0.042	0.042	0.000	0.000	0.000	0.000
245	A	156	LEU	0	-0.065	0.110	14.530	0.005	0.005	0.000	0.000	0.000	0.000
246	A	157	TYR	0	0.107	-0.100	17.330	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	157	TYR	0	-0.151	0.018	16.611	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	158	PHE	0	0.052	-0.078	19.121	0.066	0.066	0.000	0.000	0.000	0.000
249	A	158	PHE	0	-0.063	0.110	21.455	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	159	LYS	0	0.094	-0.110	21.937	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	159	LYS	1	0.883	1.086	23.323	-0.230	-0.230	0.000	0.000	0.000	0.000
252	A	160	ASP	0	0.116	-0.101	25.227	0.021	0.021	0.000	0.000	0.000	0.000
253	A	160	ASP	-1	-0.934	-0.781	28.129	0.168	0.168	0.000	0.000	0.000	0.000
254	A	161	GLY	0	0.055	-0.074	28.767	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	162	ASN	0	0.046	0.021	29.580	0.016	0.016	0.000	0.000	0.000	0.000
256	A	162	ASN	0	-0.097	0.058	32.515	0.002	0.002	0.000	0.000	0.000	0.000
257	A	163	THR	0	-0.063	-0.085	29.159	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	163	THR	0	-0.026	0.047	29.652	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	164	THR	0	0.065	-0.079	24.715	0.020	0.020	0.000	0.000	0.000	0.000
260	A	164	THR	0	-0.029	0.073	22.632	0.005	0.005	0.000	0.000	0.000	0.000
261	A	165	LYS	0	0.029	-0.086	24.474	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	165	LYS	1	0.750	0.965	25.784	-0.149	-0.149	0.000	0.000	0.000	0.000
263	A	166	VAL	0	0.101	-0.110	21.498	0.037	0.037	0.000	0.000	0.000	0.000
264	A	166	VAL	0	-0.074	0.132	20.118	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	167	MET	0	0.080	-0.131	21.270	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	167	MET	0	-0.085	0.125	20.403	0.000	0.000	0.000	0.000	0.000	0.000
267	A	168	GLY	0	-0.034	-0.110	19.618	0.014	0.014	0.000	0.000	0.000	0.000
268	A	169	PHE	0	0.033	-0.016	18.920	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	169	PHE	0	-0.007	0.108	17.864	0.019	0.019	0.000	0.000	0.000	0.000
270	A	170	THR	0	0.034	-0.053	18.467	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	170	THR	0	-0.033	0.062	20.316	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	171	ALA	0	0.097	-0.126	16.000	0.046	0.046	0.000	0.000	0.000	0.000
273	A	171	ALA	0	-0.008	0.164	15.406	0.007	0.007	0.000	0.000	0.000	0.000
274	A	172	ARG	0	-0.042	-0.127	17.410	-0.065	-0.065	0.000	0.000	0.000	0.000
275	A	172	ARG	1	0.873	0.966	19.871	-0.159	-0.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ASP)