FMO DATABASE

FMODB ID: 7MG1K

Calculation Name: 3TQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQT

Chain ID: A

ChEMBL ID:

UniProt ID: Q83BZ9

Base Structure: X-ray

Registration Date: 2023-09-26

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5561502.121892
FMO2-HF: Nuclear repulsion	5423072.11454
FMO2-HF: Total energy	-138430.007353
FMO2-MP2: Total energy	-138830.931533

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-5.4	-0.864	0.387	-2.148	-2.773	-0.006

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.003

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	4	LYS	1	0.826	0.918	2.928	0.361	2.919	0.034	-1.303	-1.289	0.003
4	A	5	LEU	0	0.008	0.017	2.814	-2.123	-0.773	0.326	-0.716	-0.959	-0.009
5	A	6	HIS	0	-0.022	-0.023	3.242	-0.662	-0.228	0.029	-0.119	-0.345	0.000
6	A	7	ILE	0	-0.016	0.000	6.425	0.030	0.030	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.018	0.014	10.081	0.109	0.109	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.011	0.009	13.146	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.006	-0.001	16.463	0.033	0.033	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.049	-0.023	19.434	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.054	0.016	22.730	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.040	0.009	26.357	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.070	-0.035	27.655	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.027	-0.004	30.633	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.019	-0.010	32.409	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.862	-0.940	31.646	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.024	-0.010	28.618	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.852	-0.957	28.735	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.032	-0.013	29.347	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.013	-0.010	24.912	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.010	0.000	24.676	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.003	-0.009	24.625	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.033	-0.035	24.694	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.035	0.019	20.700	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.776	0.878	20.337	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.026	-0.022	21.385	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.025	0.023	17.231	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.018	-0.019	16.368	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.085	-0.036	17.071	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.041	-0.033	18.806	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.002	0.000	13.339	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.773	-0.875	13.546	-0.629	-0.629	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.050	0.026	11.887	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.051	-0.015	11.093	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.803	0.873	8.818	0.482	0.482	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.046	-0.054	7.475	-0.310	-0.310	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.034	-0.015	4.294	0.065	0.134	-0.001	-0.006	-0.061	0.000
38	A	39	ILE	0	0.005	0.002	8.010	0.085	0.085	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.008	0.010	10.488	0.103	0.103	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.029	-0.020	12.715	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.004	0.000	15.128	0.038	0.038	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.005	-0.011	18.456	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.031	0.022	22.229	0.017	0.017	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.706	-0.826	25.023	0.060	0.060	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.031	0.003	28.336	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.105	-0.046	31.247	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.037	0.028	28.791	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.812	0.892	27.360	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.027	0.012	19.164	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.058	-0.053	21.800	0.016	0.016	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.018	-0.002	14.128	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.007	0.001	17.297	0.015	0.015	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.819	-0.890	12.429	0.354	0.354	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.029	-0.016	13.581	0.030	0.030	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.039	0.020	13.558	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.800	-0.912	16.596	0.038	0.038	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.006	-0.002	19.289	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.026	0.007	19.272	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.024	0.004	19.553	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.021	-0.003	22.574	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.008	0.013	24.592	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.013	0.014	25.808	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.059	0.021	23.688	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.758	-0.885	25.317	0.051	0.051	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.093	-0.054	27.870	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.030	0.014	21.934	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.039	-0.005	25.329	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.751	0.866	26.718	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.877	-0.920	26.493	0.074	0.074	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.042	-0.007	26.010	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.017	-0.012	21.800	0.016	0.016	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.029	-0.020	20.644	0.016	0.016	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.887	0.923	16.573	-0.296	-0.296	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.015	0.001	20.965	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.060	-0.025	17.788	0.031	0.031	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.004	-0.006	20.305	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.020	0.014	18.738	0.027	0.027	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.031	-0.009	16.219	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.020	0.000	17.374	0.017	0.017	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.013	0.010	18.376	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.843	-0.913	12.328	0.692	0.692	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.026	0.008	13.560	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.021	-0.001	8.095	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.881	0.937	7.908	-1.415	-1.415	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.079	0.057	11.043	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	87	TRP	0	0.033	0.007	13.211	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.033	0.006	14.698	0.104	0.104	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.020	-0.016	17.339	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.008	-0.002	19.403	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.026	-0.021	23.180	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.009	-0.013	24.019	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.904	-0.934	20.048	0.304	0.304	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.005	0.017	19.433	0.039	0.039	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.844	0.923	10.692	-0.650	-0.650	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.846	0.908	12.890	-0.541	-0.541	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.061	-0.043	10.803	0.128	0.128	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.012	-0.005	5.681	-0.114	-0.114	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.040	-0.013	8.441	-0.124	-0.124	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.799	-0.883	4.660	-0.367	-0.242	-0.001	-0.004	-0.119	0.000
100	A	101	CYS	0	-0.095	-0.031	8.212	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.000	0.008	11.281	0.034	0.034	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.055	0.004	14.326	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.000	0.003	16.965	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	MET	0	0.003	0.005	20.388	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.013	0.042	22.558	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.032	0.013	25.490	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.059	0.033	28.548	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.028	-0.002	30.311	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.049	-0.036	27.847	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.011	-0.003	25.808	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.764	-0.871	26.076	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.773	-0.896	28.774	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.009	0.000	27.175	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.034	-0.004	26.972	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.013	-0.007	21.739	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.009	-0.010	22.309	0.020	0.020	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.010	0.004	22.704	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.024	-0.009	21.212	0.010	0.010	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.002	-0.005	17.171	0.020	0.020	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.788	-0.857	18.890	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.051	-0.020	20.862	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.071	-0.038	17.135	0.020	0.020	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.092	-0.023	16.788	0.014	0.014	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.046	0.024	13.012	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.006	-0.008	11.641	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.038	-0.055	14.455	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.015	-0.006	16.144	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.015	0.011	18.665	0.023	0.023	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.015	0.000	22.471	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.023	0.020	24.118	0.016	0.016	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.051	0.026	25.079	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.010	0.000	27.256	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.007	-0.016	28.380	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.020	-0.016	26.896	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.061	0.039	29.458	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.046	-0.030	32.682	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.086	-0.036	31.674	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.035	0.021	32.403	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.791	-0.886	34.222	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.861	0.924	37.652	0.026	0.026	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.763	-0.856	39.477	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.002	0.030	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.022	-0.018	36.045	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.750	0.864	38.568	0.030	0.030	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.037	-0.034	42.014	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.028	-0.016	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.003	-0.009	37.275	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.840	0.914	40.895	0.032	0.032	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.036	-0.013	42.853	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.003	-0.005	41.544	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.025	-0.014	42.619	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.005	-0.002	38.895	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.067	-0.048	43.133	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.021	0.031	41.902	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.025	-0.021	44.594	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.793	-0.872	46.208	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.026	0.007	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.005	-0.007	48.754	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.003	-0.007	45.835	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.056	-0.022	48.523	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.047	-0.001	47.964	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.010	0.007	48.255	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.858	0.923	48.980	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.853	-0.888	51.618	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.022	-0.008	54.759	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.022	-0.028	55.652	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.824	-0.914	57.660	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.028	0.008	61.278	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.063	-0.032	54.932	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.057	0.031	57.321	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.047	-0.036	58.609	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.934	0.981	57.903	0.010	0.010	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.042	-0.017	53.680	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.016	-0.007	57.395	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.878	-0.934	59.736	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.786	0.893	51.870	0.020	0.020	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.065	-0.052	51.622	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.006	0.014	57.115	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.056	-0.016	54.963	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.006	-0.008	57.761	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.886	-0.921	53.872	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.005	0.011	53.089	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.001	-0.010	47.975	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.017	-0.011	49.005	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.889	0.937	42.715	0.028	0.028	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.056	0.023	41.393	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.057	-0.025	40.444	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.010	-0.003	36.954	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.034	-0.015	36.335	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.047	0.027	36.454	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.012	-0.008	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.023	-0.002	39.126	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.021	-0.002	42.530	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.016	0.017	42.152	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.024	-0.014	42.766	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.009	0.007	45.313	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.002	0.006	49.085	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.042	-0.018	51.655	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.902	0.932	55.079	0.012	0.012	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.028	-0.035	58.455	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.772	-0.897	59.220	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.033	-0.006	60.034	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.784	-0.865	56.803	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.044	0.019	53.764	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.009	-0.010	55.104	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.799	0.905	55.960	0.006	0.006	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.057	0.023	51.521	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.031	0.015	50.814	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.921	0.963	50.994	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.812	-0.854	48.972	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.048	0.026	45.318	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	0.004	-0.006	46.247	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.726	0.839	47.763	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.094	-0.071	42.822	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.763	-0.868	41.114	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.931	-0.960	41.984	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.692	0.802	40.528	0.010	0.010	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.011	0.006	44.478	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	MET	0	-0.027	-0.010	43.090	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.016	0.004	47.081	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.748	-0.874	44.788	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.026	0.024	49.588	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.801	0.873	50.151	0.022	0.022	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.027	-0.012	48.570	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.947	0.978	50.463	0.029	0.029	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.006	-0.034	48.883	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.752	0.872	45.255	0.055	0.055	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.880	-0.933	41.953	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.054	-0.037	39.903	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.775	-0.909	34.906	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	232	CYS	0	-0.022	-0.022	34.199	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.030	0.031	28.729	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.005	-0.009	28.755	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.014	0.026	21.857	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.009	-0.009	23.836	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.022	0.000	20.350	0.020	0.020	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.022	0.011	24.726	0.013	0.013	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.029	-0.016	26.601	0.010	0.010	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.045	-0.008	27.336	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.915	0.967	23.901	0.234	0.234	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.024	0.005	29.310	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.004	-0.002	30.518	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.008	-0.007	31.917	0.008	0.008	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.026	-0.006	34.706	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.024	0.016	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.877	-0.935	37.595	-0.052	-0.052	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.003	-0.001	37.774	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.007	-0.003	40.672	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.023	0.011	43.361	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.013	-0.004	42.818	0.004	0.004	0.000	0.000	0.000	0.000
251	A	267	ALA	0	0.027	0.005	39.841	0.001	0.001	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.058	-0.017	40.076	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	269	THR	0	0.045	0.010	36.559	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	270	THR	0	-0.027	-0.011	38.256	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	271	THR	0	0.057	0.024	33.485	0.001	0.001	0.000	0.000	0.000	0.000
256	A	272	SER	0	-0.055	-0.028	36.816	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	273	VAL	0	0.034	0.018	40.106	0.004	0.004	0.000	0.000	0.000	0.000
258	A	274	ASP	-1	-0.841	-0.890	42.782	-0.058	-0.058	0.000	0.000	0.000	0.000
259	A	275	LEU	0	-0.003	0.001	42.149	0.003	0.003	0.000	0.000	0.000	0.000
260	A	276	SER	0	0.050	0.018	45.215	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.880	-0.946	44.285	-0.076	-0.076	0.000	0.000	0.000	0.000
262	A	278	SER	0	-0.008	-0.005	44.123	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	279	VAL	0	0.002	0.005	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	280	THR	0	0.010	0.004	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.899	0.935	38.183	0.095	0.095	0.000	0.000	0.000	0.000
266	A	282	GLN	0	-0.041	-0.015	40.511	0.000	0.000	0.000	0.000	0.000	0.000
267	A	283	ILE	0	0.000	0.009	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	284	GLN	0	0.028	0.000	34.759	0.001	0.001	0.000	0.000	0.000	0.000
269	A	285	GLN	0	-0.061	-0.035	35.830	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	286	ILE	0	0.011	-0.006	37.187	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	ALA	0	0.020	0.015	34.093	0.002	0.002	0.000	0.000	0.000	0.000
272	A	288	ILE	0	0.015	0.004	31.984	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	289	ASP	-1	-0.813	-0.893	33.335	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	290	ALA	0	0.018	0.002	35.684	0.003	0.003	0.000	0.000	0.000	0.000
275	A	291	PHE	0	0.009	0.016	25.892	0.006	0.006	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.877	0.923	31.536	0.094	0.094	0.000	0.000	0.000	0.000
277	A	293	MET	0	-0.093	0.004	32.676	0.004	0.004	0.000	0.000	0.000	0.000
278	A	294	VAL	0	0.018	0.006	31.806	0.005	0.005	0.000	0.000	0.000	0.000
279	A	295	HIS	1	0.800	0.909	30.441	0.062	0.062	0.000	0.000	0.000	0.000
280	A	296	CYS	0	0.054	0.047	28.296	0.000	0.000	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.051	-0.048	23.003	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	298	GLY	0	0.052	0.041	21.737	0.006	0.006	0.000	0.000	0.000	0.000
283	A	299	MET	0	-0.051	-0.034	22.382	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	300	ALA	0	0.030	0.020	24.959	0.011	0.011	0.000	0.000	0.000	0.000
285	A	301	ARG	1	0.732	0.842	28.422	0.059	0.059	0.000	0.000	0.000	0.000
286	A	302	VAL	0	-0.025	0.014	31.299	0.007	0.007	0.000	0.000	0.000	0.000
287	A	303	ASP	-1	-0.725	-0.824	34.584	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	304	PHE	0	-0.005	-0.034	36.942	0.003	0.003	0.000	0.000	0.000	0.000
289	A	305	PHE	0	0.043	0.031	41.145	0.001	0.001	0.000	0.000	0.000	0.000
290	A	306	VAL	0	-0.011	-0.011	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	307	THR	0	0.005	0.004	46.574	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	PRO	0	0.020	-0.012	50.346	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.060	-0.018	53.042	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	310	ASN	0	0.005	-0.004	49.659	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	311	LYS	1	0.883	0.951	47.272	0.045	0.045	0.000	0.000	0.000	0.000
296	A	312	VAL	0	0.048	0.029	42.533	0.001	0.001	0.000	0.000	0.000	0.000
297	A	313	LEU	0	-0.048	-0.019	44.773	0.001	0.001	0.000	0.000	0.000	0.000
298	A	314	VAL	0	0.054	0.037	38.691	0.000	0.000	0.000	0.000	0.000	0.000
299	A	315	ASN	0	-0.028	-0.025	40.385	0.005	0.005	0.000	0.000	0.000	0.000
300	A	316	GLU	-1	-0.806	-0.899	36.126	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	317	ILE	0	-0.016	-0.018	31.851	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	318	ASN	0	0.000	0.006	30.975	0.007	0.007	0.000	0.000	0.000	0.000
303	A	319	THR	0	0.030	-0.008	27.169	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	320	ILE	0	-0.049	-0.016	22.896	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	321	PRO	0	0.016	0.018	26.305	0.008	0.008	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.003	0.015	26.854	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	323	PHE	0	0.057	-0.019	22.229	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	324	THR	0	0.028	0.031	24.938	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	325	ASN	0	0.032	0.014	26.858	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	326	ILE	0	-0.011	-0.004	27.817	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	327	SER	0	-0.041	-0.025	28.592	0.008	0.008	0.000	0.000	0.000	0.000
312	A	328	MET	0	-0.001	-0.007	30.124	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	329	TYR	0	-0.011	-0.007	24.109	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	330	PRO	0	0.020	0.011	25.056	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	331	LYS	1	0.894	0.969	26.879	0.075	0.075	0.000	0.000	0.000	0.000
316	A	332	MET	0	-0.005	0.004	30.354	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	333	TRP	0	0.012	0.024	26.357	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	334	GLU	-1	-0.857	-0.913	25.698	-0.174	-0.174	0.000	0.000	0.000	0.000
319	A	335	ALA	0	-0.032	-0.018	28.594	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	336	SER	0	-0.068	-0.049	30.047	0.008	0.008	0.000	0.000	0.000	0.000
321	A	337	GLY	0	-0.018	-0.002	29.735	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	338	LEU	0	-0.073	-0.036	22.544	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	339	PRO	0	0.015	0.006	22.991	0.008	0.008	0.000	0.000	0.000	0.000
324	A	340	CYS	0	0.012	-0.002	22.513	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	341	PRO	0	0.042	0.018	18.101	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	342	ASN	0	-0.020	-0.014	17.687	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	343	LEU	0	-0.040	0.000	19.550	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	344	LEU	0	-0.005	-0.013	16.801	0.000	0.000	0.000	0.000	0.000	0.000
329	A	345	ASP	-1	-0.782	-0.855	14.644	-0.563	-0.563	0.000	0.000	0.000	0.000
330	A	346	GLN	0	0.042	0.017	15.551	0.010	0.010	0.000	0.000	0.000	0.000
331	A	347	LEU	0	-0.050	-0.018	18.203	0.016	0.016	0.000	0.000	0.000	0.000
332	A	348	ILE	0	0.036	0.011	11.204	0.033	0.033	0.000	0.000	0.000	0.000
333	A	349	GLU	-1	-0.918	-0.963	13.897	-0.558	-0.558	0.000	0.000	0.000	0.000
334	A	350	LEU	0	-0.024	-0.008	15.033	0.030	0.030	0.000	0.000	0.000	0.000
335	A	351	ALA	0	-0.007	0.006	15.284	0.035	0.035	0.000	0.000	0.000	0.000
336	A	352	ILE	0	0.021	0.010	10.102	0.041	0.041	0.000	0.000	0.000	0.000
337	A	353	ASP	-1	-0.904	-0.950	14.077	-0.334	-0.334	0.000	0.000	0.000	0.000
338	A	354	ARG	1	0.739	0.860	16.890	0.139	0.139	0.000	0.000	0.000	0.000
339	A	355	HIS	0	0.053	0.031	14.276	0.058	0.058	0.000	0.000	0.000	0.000
340	A	356	GLN	0	0.042	0.009	13.067	0.060	0.060	0.000	0.000	0.000	0.000
341	A	357	GLU	-1	-0.882	-0.912	16.499	-0.131	-0.131	0.000	0.000	0.000	0.000
342	A	358	GLN	0	-0.022	-0.013	20.205	0.031	0.031	0.000	0.000	0.000	0.000
343	A	359	GLN	0	-0.005	-0.019	16.365	0.024	0.024	0.000	0.000	0.000	0.000
344	A	360	LYS	1	0.804	0.886	18.459	0.193	0.193	0.000	0.000	0.000	0.000
345	A	361	LEU	0	0.008	0.010	21.214	0.017	0.017	0.000	0.000	0.000	0.000
346	A	362	ILE	0	0.024	0.014	21.966	0.010	0.010	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.799	0.867	21.562	-0.028	-0.028	0.000	0.000	0.000	0.000
348	A	364	CYS	0	-0.056	-0.043	23.712	0.004	0.004	0.000	0.000	0.000	0.000
349	A	365	TYR	0	-0.018	-0.007	26.370	0.006	0.006	0.000	0.000	0.000	0.000
350	A	366	GLU	-1	-0.803	-0.885	24.897	0.054	0.054	0.000	0.000	0.000	0.000
351	A	367	VAL	0	-0.022	-0.018	25.945	0.005	0.005	0.000	0.000	0.000	0.000
352	A	368	LYS	1	0.916	0.961	28.730	0.011	0.011	0.000	0.000	0.000	0.000
353	A	369	ALA	0	-0.022	-0.014	31.460	0.001	0.001	0.000	0.000	0.000	0.000
354	A	370	ARG	0	0.001	0.038	26.416	0.005	0.005	0.000	0.000	0.000	0.000
355	A	371	SER	0	-0.064	-0.023	33.028	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:2:ALA)