FMO DATABASE

FMODB ID: 14Q4Z

Calculation Name: 1G62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G62

Chain ID: A

ChEMBL ID:

UniProt ID: Q12522

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2674210.372057
FMO2-HF: Nuclear repulsion	2589082.915319
FMO2-HF: Total energy	-85127.456738
FMO2-MP2: Total energy	-85375.140272

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.
-27.645	-18.044	12.671	-9.217	-13.057	-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 : -0.022 / 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].
3	A	3	THR	0	-0.025	-0.028	2.553	-3.805	-0.769	1.232	-1.681	-2.587	-0.007
4	A	4	ARG	1	0.803	0.904	5.074	1.897	1.964	-0.001	-0.004	-0.062	0.000
5	A	5	THR	0	0.002	-0.001	8.402	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.021	-0.029	11.924	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.014	0.012	15.576	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.846	-0.906	18.294	-0.322	-0.322	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.011	-0.012	19.527	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.015	0.008	19.618	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.001	-0.013	15.650	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.823	-0.900	15.087	-0.527	-0.527	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.041	0.026	12.060	0.088	0.088	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.059	0.054	15.434	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.050	-0.021	16.414	0.087	0.087	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.038	-0.031	18.209	0.059	0.059	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.011	-0.020	14.323	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.834	0.911	15.203	0.472	0.472	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.024	0.019	7.673	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.038	0.032	12.414	0.074	0.074	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.038	-0.046	10.422	-0.176	-0.176	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.061	-0.030	11.980	0.055	0.055	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.018	0.004	13.951	0.018	0.018	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.009	0.011	11.920	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.025	0.002	13.970	0.086	0.086	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.050	0.014	14.514	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.043	0.027	17.496	0.069	0.069	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.036	-0.008	20.348	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	0.011	22.948	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.037	0.021	19.746	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.023	-0.016	18.387	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.815	-0.894	16.258	-0.651	-0.651	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.038	-0.026	13.278	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.021	0.009	13.306	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.009	-0.025	13.058	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.024	-0.022	12.245	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.053	-0.009	9.138	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.015	0.011	7.572	-0.509	-0.509	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.885	-0.972	8.325	-0.801	-0.801	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.040	-0.018	8.290	0.182	0.182	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.847	-0.915	1.911	-16.736	-17.423	8.287	-3.936	-3.665	-0.052
42	A	42	LEU	0	-0.067	-0.032	5.525	0.489	0.489	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.027	0.011	8.053	0.326	0.326	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.965	-0.992	10.830	-0.260	-0.260	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.068	-0.013	10.514	0.066	0.066	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.029	-0.013	10.362	0.059	0.059	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.002	0.007	13.608	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.051	0.030	11.662	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.008	0.007	15.420	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.840	0.924	16.585	0.515	0.515	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.000	-0.010	20.222	0.057	0.057	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.061	-0.053	22.919	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.031	0.010	23.814	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.020	0.023	26.731	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.030	-0.015	29.696	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.101	-0.057	27.003	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.876	0.875	23.564	0.354	0.354	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.008	0.017	22.526	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.020	0.004	18.462	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.021	0.041	18.896	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.795	0.869	18.687	0.408	0.408	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.065	-0.028	22.638	0.034	0.034	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.017	0.002	20.698	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.024	0.017	20.192	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.033	0.008	19.351	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.001	0.002	16.722	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.904	0.936	14.083	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.763	0.856	17.404	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.044	0.027	20.908	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.037	-0.019	20.128	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.007	0.013	22.566	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.018	0.000	24.234	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.054	0.036	26.712	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.010	-0.025	29.959	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.002	-0.015	32.511	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.045	-0.023	27.998	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.009	-0.023	30.875	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.765	-0.870	31.369	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.014	0.005	32.153	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.712	-0.798	27.490	-0.222	-0.222	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.015	0.012	27.247	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.045	-0.028	28.151	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.017	-0.017	23.459	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.011	0.006	22.266	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.819	0.891	23.982	0.138	0.138	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.047	-0.013	26.518	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.023	-0.008	21.575	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.021	0.001	19.457	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.044	0.028	18.701	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.892	-0.956	21.816	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.082	-0.038	20.803	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.043	0.004	20.307	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.792	0.888	22.833	0.062	0.062	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.011	-0.001	23.945	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.037	-0.023	26.283	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.750	0.842	28.238	0.119	0.119	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.023	0.012	28.401	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.832	-0.857	31.273	-0.122	-0.122	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.779	-0.905	29.437	-0.141	-0.141	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.789	0.848	33.098	0.112	0.112	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.007	0.023	31.568	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.045	-0.038	28.556	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.010	0.025	26.348	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.086	0.031	25.170	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.007	0.006	21.911	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.051	-0.033	21.792	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.047	-0.010	24.504	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.016	0.006	22.517	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.030	0.004	18.716	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.035	-0.012	18.424	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.087	0.057	15.621	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.786	-0.887	15.240	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.023	-0.001	16.955	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.025	0.017	20.378	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.000	-0.013	20.752	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.000	0.011	22.780	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.019	-0.024	24.401	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.053	0.020	27.159	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.004	-0.004	29.619	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.917	-0.968	32.669	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.063	-0.021	30.256	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.820	-0.887	33.978	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.730	0.801	34.768	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.790	-0.878	35.203	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.033	-0.048	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.817	-0.878	30.711	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.804	-0.878	30.463	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.028	-0.008	30.663	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.019	-0.016	25.619	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.038	-0.023	26.571	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.823	-0.911	27.583	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.048	-0.027	25.192	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.004	0.011	21.546	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.015	0.016	23.104	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.067	-0.014	21.708	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.865	-0.912	24.884	0.032	0.032	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.018	-0.015	25.317	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.019	0.005	26.237	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.779	0.874	27.871	0.041	0.041	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.023	0.010	27.113	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.021	-0.010	28.510	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.042	0.041	22.495	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.003	-0.001	25.357	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.004	0.007	27.223	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.105	-0.060	26.165	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.063	0.017	28.181	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.055	-0.012	26.427	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.065	0.025	24.128	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.019	0.021	21.031	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.031	-0.025	20.432	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.075	-0.041	21.089	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	152	CYS	0	0.015	-0.002	18.787	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.012	0.001	14.010	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.006	-0.006	14.374	0.062	0.062	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.052	0.037	9.895	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.048	-0.058	12.408	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.012	0.003	9.169	0.197	0.197	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.048	0.026	12.245	0.104	0.104	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.006	-0.012	13.687	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.058	-0.010	12.316	0.044	0.044	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.017	-0.004	15.671	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.090	0.041	18.743	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.012	0.010	19.678	0.027	0.027	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.065	-0.038	21.070	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.027	-0.022	22.602	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.016	-0.035	24.129	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.002	-0.014	24.762	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.026	0.024	25.825	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.804	-0.872	26.029	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.027	-0.021	20.699	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.903	-0.935	23.167	0.099	0.099	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.916	-0.952	25.306	0.028	0.028	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.008	-0.011	23.412	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.011	-0.027	21.144	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.088	-0.051	22.160	0.019	0.019	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.064	-0.019	25.100	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.024	19.682	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.066	-0.023	20.059	0.021	0.021	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.020	0.008	16.012	0.040	0.040	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.019	-0.016	15.769	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.017	0.009	16.272	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.006	-0.003	15.393	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.013	0.001	17.209	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.026	-0.022	15.777	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.083	-0.055	15.287	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.018	11.550	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.084	-0.042	12.877	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.804	0.883	14.425	0.478	0.478	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.006	0.001	16.244	0.043	0.043	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.065	-0.027	17.275	0.055	0.055	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.063	0.010	17.707	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.009	0.017	20.050	0.022	0.022	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.053	0.008	15.656	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.003	0.026	16.017	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.048	-0.029	17.700	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.002	-0.019	15.969	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.046	-0.018	10.254	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.021	-0.002	10.057	0.167	0.167	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.008	-0.010	7.410	-0.325	-0.325	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.004	0.004	6.666	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.775	-0.887	7.755	0.135	0.135	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.073	-0.036	4.267	0.324	0.511	-0.001	-0.033	-0.153	0.000
203	A	203	LEU	0	0.023	0.028	2.415	-4.684	-2.174	1.418	-1.711	-2.217	-0.016
204	A	204	ALA	0	0.001	0.000	3.563	2.044	2.351	0.003	-0.058	-0.252	0.000
205	A	205	VAL	0	0.014	0.024	5.925	-0.859	-0.859	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.003	-0.018	7.740	0.558	0.558	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.088	0.038	10.350	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.044	-0.028	11.340	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.788	-0.875	12.221	-0.508	-0.508	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.048	0.000	9.123	0.105	0.105	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.013	-0.025	10.285	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.006	-0.005	8.606	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.029	0.004	8.683	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.699	-0.801	10.431	-0.409	-0.409	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.022	0.007	3.660	0.072	0.271	0.002	-0.024	-0.177	0.000
216	A	216	SER	0	-0.015	-0.023	5.989	0.077	0.077	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.051	-0.022	7.238	0.317	0.317	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.009	0.003	6.677	0.131	0.131	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.836	-0.918	2.578	-4.957	-3.155	0.694	-0.985	-1.512	-0.014
220	A	220	SER	0	-0.052	-0.012	5.642	0.708	0.708	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.020	-0.010	8.867	0.108	0.108	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.029	-0.018	7.826	-0.109	-0.109	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.821	0.902	7.988	-1.023	-1.023	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.028	0.000	2.740	0.177	2.357	1.037	-0.785	-2.432	-0.007

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