FMO DATABASE

FMODB ID: 4364N

Calculation Name: 2QC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QC7

Chain ID: A

ChEMBL ID:

UniProt ID: P30040

Base Structure: X-ray

Registration Date: 2023-03-13

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	-2541997.528528
FMO2-HF: Nuclear repulsion	2454099.32762
FMO2-HF: Total energy	-87898.200908
FMO2-MP2: Total energy	-88156.128432

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:33:VAL)

Summations of interaction energy for fragment #1(A:33:VAL)

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.
-1.384	0.583	-0.013	-1.006	-0.948	0.004

Interaction energy analysis for fragmet #1(A:33:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.007

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	35	THR	0	-0.054	-0.031	3.739	-0.296	1.671	-0.013	-1.006	-0.948	0.004
4	A	36	LYS	1	0.767	0.859	6.465	0.456	0.456	0.000	0.000	0.000	0.000
5	A	37	GLY	0	0.032	0.016	8.054	0.150	0.150	0.000	0.000	0.000	0.000
6	A	38	ALA	0	0.002	0.019	9.362	0.083	0.083	0.000	0.000	0.000	0.000
7	A	39	LEU	0	-0.006	-0.012	9.971	-0.162	-0.162	0.000	0.000	0.000	0.000
8	A	40	PRO	0	-0.022	-0.015	8.091	0.119	0.119	0.000	0.000	0.000	0.000
9	A	41	LEU	0	-0.025	-0.004	10.727	0.148	0.148	0.000	0.000	0.000	0.000
10	A	42	ASP	-1	-0.746	-0.843	13.305	-0.567	-0.567	0.000	0.000	0.000	0.000
11	A	43	THR	0	-0.017	-0.031	15.408	0.020	0.020	0.000	0.000	0.000	0.000
12	A	44	VAL	0	-0.031	-0.008	18.458	0.045	0.045	0.000	0.000	0.000	0.000
13	A	45	THR	0	-0.067	-0.081	15.715	0.047	0.047	0.000	0.000	0.000	0.000
14	A	46	PHE	0	0.022	0.004	17.671	0.011	0.011	0.000	0.000	0.000	0.000
15	A	47	TYR	0	0.034	0.010	18.965	0.019	0.019	0.000	0.000	0.000	0.000
16	A	48	LYS	1	0.910	0.961	20.968	0.290	0.290	0.000	0.000	0.000	0.000
17	A	49	VAL	0	-0.004	0.010	17.594	0.022	0.022	0.000	0.000	0.000	0.000
18	A	50	ILE	0	0.040	0.023	19.844	0.012	0.012	0.000	0.000	0.000	0.000
19	A	51	PRO	0	-0.027	-0.018	22.817	0.016	0.016	0.000	0.000	0.000	0.000
20	A	52	LYS	1	0.819	0.911	22.628	0.266	0.266	0.000	0.000	0.000	0.000
21	A	53	SER	0	0.021	0.021	20.908	0.008	0.008	0.000	0.000	0.000	0.000
22	A	54	LYS	1	0.821	0.918	24.136	0.158	0.158	0.000	0.000	0.000	0.000
23	A	55	PHE	0	0.020	0.007	23.605	0.010	0.010	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.016	0.007	18.629	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	57	LEU	0	-0.024	0.000	17.592	0.020	0.020	0.000	0.000	0.000	0.000
26	A	58	VAL	0	-0.004	0.001	15.958	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.744	0.864	9.519	0.927	0.927	0.000	0.000	0.000	0.000
28	A	60	PHE	0	0.032	0.005	13.569	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	61	ASP	-1	-0.750	-0.887	11.448	-0.441	-0.441	0.000	0.000	0.000	0.000
30	A	62	THR	0	0.001	0.000	10.397	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	63	GLN	0	-0.034	-0.018	8.399	-0.304	-0.304	0.000	0.000	0.000	0.000
32	A	64	TYR	0	-0.007	-0.005	5.077	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	65	PRO	0	0.012	0.029	6.153	0.310	0.310	0.000	0.000	0.000	0.000
34	A	66	TYR	0	-0.034	-0.036	7.161	0.017	0.017	0.000	0.000	0.000	0.000
35	A	67	GLY	0	0.045	0.029	9.399	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	68	GLU	-1	-0.851	-0.941	11.700	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	69	LYS	1	0.914	0.953	13.246	0.036	0.036	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.041	0.045	6.337	0.202	0.202	0.000	0.000	0.000	0.000
39	A	71	ASP	-1	-0.857	-0.931	10.001	0.002	0.002	0.000	0.000	0.000	0.000
40	A	72	GLU	-1	-0.775	-0.882	11.136	-0.149	-0.149	0.000	0.000	0.000	0.000
41	A	73	PHE	0	0.024	0.013	9.464	0.031	0.031	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.814	0.890	6.385	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	75	ARG	1	0.810	0.878	10.229	0.087	0.087	0.000	0.000	0.000	0.000
44	A	76	LEU	0	-0.004	-0.009	13.869	0.026	0.026	0.000	0.000	0.000	0.000
45	A	77	ALA	0	0.016	0.014	11.221	0.024	0.024	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.849	-0.906	10.311	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	79	ASN	0	-0.051	-0.035	13.954	0.053	0.053	0.000	0.000	0.000	0.000
48	A	80	SER	0	-0.011	-0.009	15.217	0.016	0.016	0.000	0.000	0.000	0.000
49	A	81	ALA	0	-0.029	-0.008	15.499	0.015	0.015	0.000	0.000	0.000	0.000
50	A	82	SER	0	-0.063	-0.044	17.541	0.038	0.038	0.000	0.000	0.000	0.000
51	A	83	SER	0	-0.020	-0.018	20.947	0.018	0.018	0.000	0.000	0.000	0.000
52	A	84	ASP	-1	-0.883	-0.928	21.910	-0.204	-0.204	0.000	0.000	0.000	0.000
53	A	85	ASP	-1	-0.851	-0.916	23.080	-0.195	-0.195	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.056	-0.034	19.726	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	87	LEU	0	0.009	0.019	15.791	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	88	VAL	0	-0.005	-0.016	14.007	0.022	0.022	0.000	0.000	0.000	0.000
57	A	89	ALA	0	0.016	0.006	13.250	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.785	-0.872	7.623	-1.747	-1.747	0.000	0.000	0.000	0.000
59	A	91	VAL	0	-0.021	-0.006	11.708	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	92	GLY	0	0.048	0.031	9.363	0.072	0.072	0.000	0.000	0.000	0.000
61	A	93	ILE	0	-0.028	-0.010	10.385	0.029	0.029	0.000	0.000	0.000	0.000
62	A	94	SER	0	-0.014	-0.022	12.784	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	95	ASP	-1	-0.813	-0.889	14.522	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	96	TYR	0	-0.019	-0.025	15.675	0.035	0.035	0.000	0.000	0.000	0.000
65	A	97	GLY	0	-0.026	-0.002	16.566	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	98	ASP	-1	-0.869	-0.930	17.494	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	99	LYS	1	0.827	0.903	17.500	0.196	0.196	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.002	0.002	11.851	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	101	ASN	0	0.035	-0.008	12.776	0.029	0.029	0.000	0.000	0.000	0.000
70	A	102	MET	0	0.045	0.043	16.558	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	103	GLU	-1	-0.782	-0.881	19.408	-0.243	-0.243	0.000	0.000	0.000	0.000
72	A	104	LEU	0	-0.048	-0.021	16.833	0.011	0.011	0.000	0.000	0.000	0.000
73	A	105	SER	0	-0.024	-0.017	19.700	0.003	0.003	0.000	0.000	0.000	0.000
74	A	106	GLU	-1	-0.881	-0.942	21.090	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	107	LYS	1	0.768	0.882	23.604	0.198	0.198	0.000	0.000	0.000	0.000
76	A	108	TYR	0	-0.087	-0.075	21.960	0.002	0.002	0.000	0.000	0.000	0.000
77	A	109	LYS	1	0.882	0.958	24.569	0.134	0.134	0.000	0.000	0.000	0.000
78	A	110	LEU	0	-0.014	0.003	19.458	0.003	0.003	0.000	0.000	0.000	0.000
79	A	111	ASP	-1	-0.805	-0.906	21.903	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	112	LYS	1	0.810	0.874	17.577	0.103	0.103	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.965	-0.974	19.043	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.010	-0.019	21.164	0.011	0.011	0.000	0.000	0.000	0.000
83	A	115	TYR	0	-0.074	-0.006	15.092	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	116	PRO	0	-0.068	-0.027	14.023	0.030	0.030	0.000	0.000	0.000	0.000
85	A	117	VAL	0	0.030	0.000	15.991	0.035	0.035	0.000	0.000	0.000	0.000
86	A	118	PHE	0	-0.029	-0.021	14.735	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	119	TYR	0	0.034	0.014	19.185	0.040	0.040	0.000	0.000	0.000	0.000
88	A	120	LEU	0	-0.037	-0.012	20.747	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	121	PHE	0	0.021	0.013	20.750	0.022	0.022	0.000	0.000	0.000	0.000
90	A	122	ARG	1	0.890	0.924	24.154	0.144	0.144	0.000	0.000	0.000	0.000
91	A	123	ASP	-1	-0.827	-0.920	27.093	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	124	GLY	0	0.005	0.013	26.833	0.009	0.009	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.818	-0.882	27.847	-0.159	-0.159	0.000	0.000	0.000	0.000
94	A	126	PHE	0	0.022	0.004	23.461	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	127	GLU	-1	-0.811	-0.887	27.075	-0.171	-0.171	0.000	0.000	0.000	0.000
96	A	128	ASN	0	-0.123	-0.061	29.465	0.016	0.016	0.000	0.000	0.000	0.000
97	A	129	PRO	0	-0.010	0.021	24.326	0.001	0.001	0.000	0.000	0.000	0.000
98	A	130	VAL	0	0.016	0.001	26.413	0.008	0.008	0.000	0.000	0.000	0.000
99	A	131	PRO	0	0.024	0.021	24.101	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	132	TYR	0	-0.064	-0.062	20.945	0.019	0.019	0.000	0.000	0.000	0.000
101	A	133	THR	0	0.009	-0.003	23.176	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	134	GLY	0	0.020	0.017	24.036	0.017	0.017	0.000	0.000	0.000	0.000
103	A	135	ALA	0	0.006	0.000	22.583	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	136	VAL	0	0.030	0.030	16.895	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.959	0.985	17.775	0.067	0.067	0.000	0.000	0.000	0.000
106	A	138	VAL	0	0.058	0.038	16.664	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	139	GLY	0	-0.015	-0.019	19.315	0.002	0.002	0.000	0.000	0.000	0.000
108	A	140	ALA	0	-0.088	-0.035	22.298	0.014	0.014	0.000	0.000	0.000	0.000
109	A	141	ILE	0	0.094	0.047	17.766	0.005	0.005	0.000	0.000	0.000	0.000
110	A	142	GLN	0	0.062	0.026	20.473	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	143	ARG	1	0.854	0.922	22.975	0.095	0.095	0.000	0.000	0.000	0.000
112	A	144	TRP	0	0.021	0.020	22.723	0.001	0.001	0.000	0.000	0.000	0.000
113	A	145	LEU	0	0.039	0.018	20.487	0.002	0.002	0.000	0.000	0.000	0.000
114	A	146	LYS	1	0.873	0.935	25.218	0.137	0.137	0.000	0.000	0.000	0.000
115	A	147	GLY	0	-0.033	-0.010	27.949	0.006	0.006	0.000	0.000	0.000	0.000
116	A	148	GLN	0	-0.055	-0.029	27.391	0.007	0.007	0.000	0.000	0.000	0.000
117	A	149	GLY	0	-0.003	0.006	29.288	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.024	-0.005	23.750	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	151	TYR	0	-0.026	-0.019	26.785	0.016	0.016	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.033	-0.020	22.010	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	153	GLY	0	0.020	0.013	25.048	0.017	0.017	0.000	0.000	0.000	0.000
122	A	154	MET	0	-0.035	-0.021	23.740	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	155	PRO	0	0.040	0.018	19.633	0.002	0.002	0.000	0.000	0.000	0.000
124	A	156	GLY	0	-0.009	-0.012	21.546	0.018	0.018	0.000	0.000	0.000	0.000
125	A	157	CYS	0	-0.063	-0.010	22.805	0.012	0.012	0.000	0.000	0.000	0.000
126	A	158	LEU	0	-0.012	-0.007	24.571	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	159	PRO	0	0.053	0.022	27.922	0.008	0.008	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.014	0.023	31.128	0.005	0.005	0.000	0.000	0.000	0.000
129	A	161	TYR	0	-0.039	-0.060	30.253	0.008	0.008	0.000	0.000	0.000	0.000
130	A	162	ASP	-1	-0.790	-0.874	30.024	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	163	ALA	0	-0.024	-0.014	33.082	0.005	0.005	0.000	0.000	0.000	0.000
132	A	164	LEU	0	0.014	0.003	35.398	0.004	0.004	0.000	0.000	0.000	0.000
133	A	165	ALA	0	-0.014	-0.004	34.591	0.004	0.004	0.000	0.000	0.000	0.000
134	A	166	GLY	0	0.031	0.015	36.675	0.003	0.003	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-0.934	-0.988	38.963	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	168	PHE	0	-0.016	-0.018	39.449	0.003	0.003	0.000	0.000	0.000	0.000
137	A	169	ILE	0	-0.052	-0.014	39.531	0.003	0.003	0.000	0.000	0.000	0.000
138	A	170	ARG	1	0.882	0.952	40.919	0.039	0.039	0.000	0.000	0.000	0.000
139	A	171	ALA	0	-0.018	0.004	45.040	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.041	0.019	47.038	0.002	0.002	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.022	0.008	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	174	VAL	0	-0.062	-0.034	47.949	0.000	0.000	0.000	0.000	0.000	0.000
143	A	175	GLU	-1	-0.787	-0.912	47.230	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	176	ALA	0	0.056	0.052	43.742	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.993	0.978	42.795	0.013	0.013	0.000	0.000	0.000	0.000
146	A	178	GLN	0	-0.062	-0.032	43.459	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	179	ALA	0	0.005	0.005	41.084	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	180	LEU	0	0.014	-0.004	37.243	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	181	LEU	0	-0.010	-0.007	38.950	0.000	0.000	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.842	0.924	38.171	0.041	0.041	0.000	0.000	0.000	0.000
151	A	183	GLN	0	-0.047	-0.021	35.200	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	184	GLY	0	0.016	0.007	34.565	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	185	GLN	0	-0.016	-0.014	35.068	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.809	-0.869	32.223	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	187	ASN	0	-0.028	-0.042	29.170	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	188	LEU	0	-0.068	-0.024	30.057	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.017	-0.012	30.500	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	190	SER	0	-0.030	-0.011	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	191	VAL	0	0.027	0.019	23.868	0.000	0.000	0.000	0.000	0.000	0.000
160	A	192	LYS	1	0.940	0.965	18.024	0.191	0.191	0.000	0.000	0.000	0.000
161	A	193	GLU	-1	-0.714	-0.843	20.586	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	194	THR	0	-0.125	-0.071	16.736	0.015	0.015	0.000	0.000	0.000	0.000
163	A	195	GLN	0	0.052	0.014	19.311	0.004	0.004	0.000	0.000	0.000	0.000
164	A	196	LYS	1	0.876	0.949	22.236	0.069	0.069	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.842	0.909	18.155	0.034	0.034	0.000	0.000	0.000	0.000
166	A	198	TRP	0	-0.034	-0.025	17.934	0.001	0.001	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.071	0.042	25.079	0.004	0.004	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.836	-0.934	27.234	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	201	GLN	0	-0.025	0.005	24.559	0.008	0.008	0.000	0.000	0.000	0.000
170	A	202	TYR	0	0.015	-0.024	27.870	0.004	0.004	0.000	0.000	0.000	0.000
171	A	203	LEU	0	0.030	0.016	31.663	0.004	0.004	0.000	0.000	0.000	0.000
172	A	204	LYS	1	0.911	0.946	30.462	0.017	0.017	0.000	0.000	0.000	0.000
173	A	205	ILE	0	-0.042	-0.008	30.368	0.004	0.004	0.000	0.000	0.000	0.000
174	A	206	MET	0	-0.016	0.003	34.408	0.001	0.001	0.000	0.000	0.000	0.000
175	A	207	GLY	0	0.013	0.003	36.916	0.002	0.002	0.000	0.000	0.000	0.000
176	A	208	LYS	1	0.917	0.958	31.708	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.067	-0.014	37.418	0.001	0.001	0.000	0.000	0.000	0.000
178	A	210	LEU	0	-0.059	-0.026	40.468	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	ASP	-1	-0.936	-0.951	40.029	0.000	0.000	0.000	0.000	0.000	0.000
180	A	212	GLN	0	-0.068	-0.046	38.439	0.002	0.002	0.000	0.000	0.000	0.000
181	A	213	GLY	0	0.053	0.036	43.068	0.001	0.001	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.891	-0.967	42.112	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.872	-0.923	41.299	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	216	PHE	0	-0.008	0.024	34.420	0.001	0.001	0.000	0.000	0.000	0.000
185	A	217	PRO	0	0.039	0.020	35.569	0.001	0.001	0.000	0.000	0.000	0.000
186	A	218	ALA	0	0.053	0.027	35.196	0.001	0.001	0.000	0.000	0.000	0.000
187	A	219	SER	0	-0.024	-0.009	36.366	0.002	0.002	0.000	0.000	0.000	0.000
188	A	220	GLU	-1	-0.749	-0.864	31.661	0.010	0.010	0.000	0.000	0.000	0.000
189	A	221	MET	0	-0.002	0.004	31.360	0.002	0.002	0.000	0.000	0.000	0.000
190	A	222	THR	0	-0.045	-0.030	31.534	0.002	0.002	0.000	0.000	0.000	0.000
191	A	223	ARG	1	0.843	0.901	29.123	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	224	ILE	0	0.005	-0.010	26.324	0.007	0.007	0.000	0.000	0.000	0.000
193	A	225	ALA	0	0.030	0.018	27.542	0.004	0.004	0.000	0.000	0.000	0.000
194	A	226	ARG	1	0.900	0.954	28.617	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	227	LEU	0	-0.005	-0.003	25.699	0.007	0.007	0.000	0.000	0.000	0.000
196	A	228	ILE	0	0.012	0.007	22.966	0.012	0.012	0.000	0.000	0.000	0.000
197	A	229	GLU	-1	-0.900	-0.947	24.391	0.018	0.018	0.000	0.000	0.000	0.000
198	A	230	LYS	1	0.801	0.898	27.051	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	231	ASN	0	0.025	0.024	20.541	0.003	0.003	0.000	0.000	0.000	0.000
200	A	232	LYS	1	0.953	0.990	21.742	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	233	MET	0	-0.058	-0.019	19.447	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	234	SER	0	0.050	0.028	14.005	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	235	ASP	-1	-0.770	-0.893	13.226	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	236	GLY	0	0.038	0.026	13.551	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	237	LYS	1	0.941	0.965	14.293	-0.174	-0.174	0.000	0.000	0.000	0.000
206	A	238	LYS	1	0.916	0.953	17.555	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.778	-0.870	16.015	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	240	GLU	-1	-0.838	-0.903	17.509	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	241	LEU	0	-0.027	-0.019	19.751	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	242	GLN	0	-0.033	-0.017	20.730	0.005	0.005	0.000	0.000	0.000	0.000
211	A	243	LYS	1	0.876	0.925	17.075	0.124	0.124	0.000	0.000	0.000	0.000
212	A	244	SER	0	-0.044	-0.022	22.843	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	LEU	0	-0.023	-0.020	25.565	0.001	0.001	0.000	0.000	0.000	0.000
214	A	246	ASN	0	0.007	-0.003	23.171	0.006	0.006	0.000	0.000	0.000	0.000
215	A	247	ILE	0	0.002	0.022	25.122	0.001	0.001	0.000	0.000	0.000	0.000
216	A	248	LEU	0	-0.024	-0.022	28.704	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	THR	0	-0.077	-0.058	30.004	0.001	0.001	0.000	0.000	0.000	0.000
218	A	250	ALA	0	-0.010	0.015	32.064	0.001	0.001	0.000	0.000	0.000	0.000
219	A	251	PHE	0	0.009	0.000	32.625	0.001	0.001	0.000	0.000	0.000	0.000
220	A	252	GLN	0	-0.002	0.000	35.289	0.005	0.005	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.855	0.908	37.138	0.012	0.012	0.000	0.000	0.000	0.000
222	A	254	LYS	1	0.922	0.971	39.400	0.040	0.040	0.000	0.000	0.000	0.000
223	A	255	GLY	0	-0.009	-0.011	40.999	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.020	0.021	44.588	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:33:VAL)