FMO DATABASE

FMODB ID: QVN6Y

Calculation Name: 1LBV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LBV

Chain ID: A

ChEMBL ID:

UniProt ID: O30298

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	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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3328428.874926
FMO2-HF: Nuclear repulsion	3229663.514279
FMO2-HF: Total energy	-98765.360647
FMO2-MP2: Total energy	-99051.598132

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.
-15.302	-1.566	9.36	-7.857	-15.236	-0.026

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 : 0.024 / q_NPA : 0.032

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	GLU	-1	-0.726	-0.859	3.077	-3.714	0.232	0.090	-2.195	-1.842	0.003
4	A	4	ARG	1	0.802	0.869	5.599	2.518	2.518	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.825	-0.913	2.156	-5.188	-3.072	3.080	-2.302	-2.894	-0.019
6	A	6	ALA	0	0.015	0.017	3.538	0.427	1.244	0.046	-0.187	-0.676	0.000
7	A	7	LEU	0	-0.008	0.012	4.517	-0.183	-0.107	0.003	-0.011	-0.067	0.000
8	A	8	ARG	1	0.772	0.879	3.894	1.509	1.687	-0.001	-0.018	-0.159	0.000
9	A	9	ILE	0	0.016	0.005	2.448	-0.612	-0.154	1.309	-0.276	-1.490	-0.002
10	A	10	SER	0	-0.024	-0.026	6.943	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.813	0.875	9.431	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.982	-0.980	9.335	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.009	0.001	7.738	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.009	-0.002	11.858	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.001	0.003	14.785	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.781	-0.880	15.282	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.017	0.011	14.973	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.881	0.957	17.553	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.802	0.889	19.040	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.021	0.025	20.095	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.007	-0.008	21.028	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.059	-0.029	23.442	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.052	-0.027	25.181	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.033	0.010	26.274	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.018	0.002	28.269	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.048	0.010	30.649	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.914	0.955	32.196	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.768	-0.880	30.353	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.817	0.902	27.101	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.019	-0.019	28.463	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.797	0.896	31.012	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.822	-0.898	29.913	0.088	0.088	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.034	-0.018	27.006	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.004	0.012	28.515	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.068	-0.018	28.277	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.100	0.060	25.566	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.823	0.890	24.881	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.834	-0.909	24.625	0.149	0.149	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.029	0.007	26.647	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.003	0.005	27.589	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.058	-0.048	28.301	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.021	0.019	23.815	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.805	0.905	26.065	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.009	-0.015	25.309	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.001	-0.012	24.475	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.755	-0.861	21.575	0.148	0.148	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.869	0.927	20.183	-0.122	-0.122	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.015	0.009	20.043	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.006	0.001	18.034	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.785	-0.864	16.005	0.288	0.288	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.930	-0.980	15.268	0.133	0.133	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.044	-0.025	15.428	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.017	0.007	12.068	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.028	-0.013	10.638	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.955	-0.972	10.693	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.020	0.002	8.194	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.000	-0.010	4.797	-0.220	-0.142	-0.001	-0.002	-0.074	0.000
58	A	58	ARG	1	0.944	0.974	5.823	-0.438	-0.438	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.831	0.934	8.055	0.156	0.156	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.784	-0.905	2.293	-5.113	-3.702	1.426	-1.082	-1.755	-0.012
61	A	61	ARG	1	0.855	0.920	3.727	-1.063	-0.784	0.003	-0.045	-0.238	0.000
62	A	62	VAL	0	-0.030	-0.024	2.540	-0.108	0.533	0.588	-0.204	-1.025	-0.002
63	A	63	THR	0	-0.031	-0.007	5.363	-0.322	-0.304	-0.001	-0.001	-0.015	0.000
64	A	64	VAL	0	0.009	0.000	7.394	0.198	0.198	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.042	-0.027	9.509	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.016	-0.011	12.966	0.041	0.041	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.836	-0.922	15.365	0.173	0.173	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.797	-0.884	18.817	0.137	0.137	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.061	-0.057	15.784	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.043	-0.003	17.460	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.005	-0.021	13.494	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.040	-0.018	11.835	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.001	0.002	10.280	0.049	0.049	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.931	-0.976	10.381	0.359	0.359	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.030	0.000	7.076	0.027	0.027	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.860	-0.921	7.757	0.980	0.980	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.032	-0.004	2.727	-1.658	-0.704	0.970	-0.438	-1.486	0.004
78	A	78	PHE	0	0.004	0.005	6.117	-0.230	-0.230	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.006	-0.014	5.089	0.407	0.407	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.061	-0.014	8.222	-0.298	-0.298	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.001	-0.014	10.261	0.058	0.058	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.795	-0.871	12.409	0.190	0.190	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.021	-0.009	14.245	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.049	-0.044	15.866	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.724	-0.822	19.419	0.174	0.174	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.055	0.018	20.944	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.001	-0.035	23.621	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.026	-0.012	25.524	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.017	-0.034	27.555	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.057	0.053	25.350	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.057	-0.048	27.454	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.842	0.931	30.014	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.004	0.011	30.840	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.023	-0.006	30.699	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.008	-0.003	28.461	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.018	-0.031	25.765	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.046	0.030	22.678	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.005	-0.006	18.689	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.012	0.030	13.531	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.042	-0.025	14.517	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.049	0.009	8.567	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.075	-0.025	10.024	-0.090	-0.090	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.059	0.025	3.122	-1.116	-0.398	1.562	-0.422	-1.858	0.001
104	A	104	SER	0	0.045	0.009	6.873	-0.671	-0.671	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.051	-0.039	3.254	1.031	2.042	0.010	-0.434	-0.587	0.000
106	A	106	SER	0	-0.029	-0.047	7.614	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.721	-0.805	10.738	0.452	0.452	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.804	0.908	13.201	-0.255	-0.255	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.065	0.029	13.360	0.046	0.046	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.866	0.930	14.381	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.872	-0.905	10.861	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.019	0.017	9.869	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.049	-0.029	3.176	-1.522	-0.487	0.276	-0.240	-1.070	0.001
114	A	114	PHE	0	0.003	-0.002	6.541	-0.199	-0.199	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.005	0.013	8.506	0.257	0.257	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.043	-0.050	10.639	-0.108	-0.108	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.014	-0.006	12.519	0.051	0.051	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.030	15.790	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.082	0.042	17.481	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.024	-0.027	17.833	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.054	-0.014	21.592	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.056	-0.074	24.457	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.046	-0.017	21.612	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.828	-0.856	21.387	0.043	0.043	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.751	-0.831	14.869	0.091	0.091	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.028	-0.022	17.258	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.030	-0.025	11.990	0.082	0.082	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.020	0.005	12.287	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.776	-0.865	9.970	-0.236	-0.236	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.100	-0.078	11.031	0.102	0.102	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.093	-0.052	12.986	0.059	0.059	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.001	-0.005	14.930	0.034	0.034	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.009	0.007	15.157	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.041	-0.040	14.875	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.856	0.906	18.020	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.015	-0.014	19.385	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.003	0.009	18.170	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.976	-0.986	19.187	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.833	0.908	18.426	0.168	0.168	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.017	0.004	19.757	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.953	-0.984	22.028	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.027	0.000	24.039	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.016	-0.006	26.351	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.909	-0.960	30.074	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.016	0.026	32.522	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.819	-0.897	34.296	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.929	-0.964	36.773	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.021	-0.002	37.715	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.020	0.035	39.232	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.042	-0.018	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.044	-0.033	34.018	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.069	0.033	32.735	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.014	0.002	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.004	-0.009	31.104	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.066	-0.053	27.807	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.031	-0.011	32.234	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.025	-0.010	35.242	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.804	-0.886	38.347	0.048	0.048	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.789	0.875	39.506	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.903	0.956	42.889	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.061	0.027	38.427	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.009	-0.001	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.009	-0.003	36.396	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.874	0.946	38.993	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.858	0.915	37.277	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.023	0.041	36.118	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.853	0.924	33.183	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.035	0.008	31.579	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.013	-0.012	28.509	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.007	0.010	28.535	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.055	-0.039	22.533	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.055	0.024	22.913	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.041	18.138	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.043	0.006	20.113	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.785	-0.858	21.998	0.084	0.084	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.035	-0.014	20.351	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.019	-0.012	19.231	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.035	-0.015	21.799	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.048	-0.009	24.068	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.022	0.007	20.795	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.736	-0.827	22.868	0.029	0.029	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.029	0.031	24.497	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.114	-0.070	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.098	-0.069	28.723	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.742	-0.860	29.361	0.018	0.018	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.087	-0.033	29.247	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.033	0.014	25.702	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.006	0.011	28.349	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.781	-0.864	27.617	0.112	0.112	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.033	-0.007	29.499	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.773	0.871	28.067	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.076	0.031	32.397	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.028	0.004	33.877	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.840	0.920	28.415	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.001	-0.017	27.896	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.018	0.035	22.413	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.822	0.889	20.672	-0.192	-0.192	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.030	0.018	16.151	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.022	0.000	15.032	0.025	0.025	0.000	0.000	0.000	0.000
200	A	200	ASH	0	-0.057	-0.062	16.274	0.021	0.021	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.011	0.001	18.781	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.016	0.011	14.140	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.042	0.022	13.061	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.058	0.016	14.349	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.032	-0.019	17.869	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.014	0.013	11.347	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.002	-0.015	14.681	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.003	-0.011	16.654	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.970	-0.975	18.056	0.061	0.061	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.849	0.938	13.502	0.023	0.023	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	0.015	18.106	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.015	0.011	21.060	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.072	-0.029	22.742	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.847	0.916	23.250	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.026	-0.018	22.239	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.045	-0.017	23.848	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.708	-0.854	25.978	0.114	0.114	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.030	-0.018	27.646	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.892	-0.943	30.549	0.060	0.060	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.040	-0.014	30.150	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.999	-0.987	26.712	0.078	0.078	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.001	-0.017	22.696	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.089	0.034	20.982	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.017	0.012	18.518	0.027	0.027	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.018	-0.008	17.989	0.021	0.021	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.858	0.942	19.337	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.849	0.907	16.756	-0.244	-0.244	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.022	-0.030	9.982	-0.068	-0.068	0.000	0.000	0.000	0.000
229	A	229	ASH	0	-0.033	-0.062	14.707	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.065	-0.027	16.533	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.010	0.023	17.451	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.807	-0.895	21.128	0.126	0.126	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.820	0.915	23.002	-0.141	-0.141	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.004	-0.012	20.781	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.098	-0.053	25.429	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.008	-0.002	23.068	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.001	0.004	26.896	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.001	0.006	25.219	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.027	-0.007	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.035	0.012	27.697	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.771	-0.890	28.072	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.778	0.877	30.271	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.003	-0.014	32.566	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	HIS	0	-0.019	0.003	28.337	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.054	0.012	32.082	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.857	0.918	34.795	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.002	0.002	32.305	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.017	0.020	31.398	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.900	-0.933	35.323	0.024	0.024	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.054	-0.028	37.986	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.053	-0.033	33.780	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.835	0.943	37.726	-0.027	-0.027	0.000	0.000	0.000	0.000

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