FMO DATABASE

FMODB ID: Q1M3Y

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	OptH
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	-2543654.17164
FMO2-HF: Nuclear repulsion	2455762.012815
FMO2-HF: Total energy	-87892.158825
FMO2-MP2: Total energy	-88150.986226

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.
-0.847	0.136	0.017	0.181	-1.181	0

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 : -0.027

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].
3	A	35	THR	0	-0.010	0.009	3.348	1.318	2.301	0.017	0.181	-1.181
4	A	36	LYS	1	0.894	0.937	5.627	-0.557	-0.557	0.000	0.000	0.000
5	A	37	GLY	0	0.061	0.023	7.278	0.051	0.051	0.000	0.000	0.000
6	A	38	ALA	0	-0.003	0.013	8.742	-0.023	-0.023	0.000	0.000	0.000
7	A	39	LEU	0	0.008	-0.005	9.310	-0.114	-0.114	0.000	0.000	0.000
8	A	40	PRO	0	0.027	0.001	7.861	0.094	0.094	0.000	0.000	0.000
9	A	41	LEU	0	-0.007	-0.005	10.338	0.071	0.071	0.000	0.000	0.000
10	A	42	ASP	-1	-0.759	-0.873	13.166	-0.477	-0.477	0.000	0.000	0.000
11	A	43	THR	0	0.018	-0.010	15.017	0.034	0.034	0.000	0.000	0.000
12	A	44	VAL	0	-0.037	-0.006	17.759	0.042	0.042	0.000	0.000	0.000
13	A	45	THR	0	-0.060	-0.030	14.770	0.013	0.013	0.000	0.000	0.000
14	A	46	PHE	0	0.038	0.010	17.354	0.038	0.038	0.000	0.000	0.000
15	A	47	TYR	0	-0.031	-0.014	18.454	0.028	0.028	0.000	0.000	0.000
16	A	48	LYS	1	0.936	0.953	20.728	0.202	0.202	0.000	0.000	0.000
17	A	49	VAL	0	-0.001	-0.004	17.592	0.017	0.017	0.000	0.000	0.000
18	A	50	ILE	0	0.040	0.036	19.776	0.018	0.018	0.000	0.000	0.000
19	A	51	PRO	0	0.008	-0.006	22.409	0.014	0.014	0.000	0.000	0.000
20	A	52	LYS	1	0.829	0.926	22.677	0.137	0.137	0.000	0.000	0.000
21	A	53	SER	0	-0.009	0.002	21.713	0.006	0.006	0.000	0.000	0.000
22	A	54	LYS	1	0.893	0.963	24.028	0.027	0.027	0.000	0.000	0.000
23	A	55	PHE	0	0.026	0.013	23.399	0.002	0.002	0.000	0.000	0.000
24	A	56	VAL	0	0.042	0.014	18.489	-0.006	-0.006	0.000	0.000	0.000
25	A	57	LEU	0	-0.033	-0.019	17.633	0.008	0.008	0.000	0.000	0.000
26	A	58	VAL	0	-0.011	0.005	15.618	-0.006	-0.006	0.000	0.000	0.000
27	A	59	LYS	1	0.907	0.950	9.555	-0.142	-0.142	0.000	0.000	0.000
28	A	60	PHE	0	-0.010	-0.005	13.194	-0.042	-0.042	0.000	0.000	0.000
29	A	61	ASP	-1	-0.810	-0.961	10.448	0.097	0.097	0.000	0.000	0.000
30	A	62	THR	0	-0.021	0.004	10.787	-0.088	-0.088	0.000	0.000	0.000
31	A	63	GLN	0	0.084	0.038	8.403	-0.087	-0.087	0.000	0.000	0.000
32	A	64	TYR	0	-0.070	-0.031	5.491	-0.205	-0.205	0.000	0.000	0.000
33	A	65	PRO	0	-0.035	0.009	6.592	0.283	0.283	0.000	0.000	0.000
34	A	66	TYR	0	-0.038	-0.036	7.861	0.362	0.362	0.000	0.000	0.000
35	A	67	GLY	0	0.061	0.033	10.417	-0.151	-0.151	0.000	0.000	0.000
36	A	68	GLU	-1	-0.866	-0.936	12.956	0.313	0.313	0.000	0.000	0.000
37	A	69	LYS	1	0.970	0.966	13.998	-0.159	-0.159	0.000	0.000	0.000
38	A	70	GLN	0	0.057	0.027	7.163	-0.284	-0.284	0.000	0.000	0.000
39	A	71	ASP	-1	-0.843	-0.982	10.555	0.844	0.844	0.000	0.000	0.000
40	A	72	GLU	-1	-0.849	-0.921	11.536	0.225	0.225	0.000	0.000	0.000
41	A	73	PHE	0	-0.028	-0.009	9.937	-0.031	-0.031	0.000	0.000	0.000
42	A	74	LYS	1	0.799	0.945	7.205	-1.199	-1.199	0.000	0.000	0.000
43	A	75	ARG	1	0.938	0.976	10.214	-0.376	-0.376	0.000	0.000	0.000
44	A	76	LEU	0	0.008	-0.005	13.469	-0.041	-0.041	0.000	0.000	0.000
45	A	77	ALA	0	0.053	0.052	10.596	-0.042	-0.042	0.000	0.000	0.000
46	A	78	GLU	-1	-0.974	-0.945	9.744	0.395	0.395	0.000	0.000	0.000
47	A	79	ASN	0	-0.071	-0.037	12.916	-0.005	-0.005	0.000	0.000	0.000
48	A	80	SER	0	-0.013	-0.045	14.691	-0.020	-0.020	0.000	0.000	0.000
49	A	81	ALA	0	-0.085	-0.051	14.779	-0.015	-0.015	0.000	0.000	0.000
50	A	82	SER	0	-0.065	-0.025	16.612	-0.001	-0.001	0.000	0.000	0.000
51	A	83	SER	0	-0.013	-0.022	20.150	0.007	0.007	0.000	0.000	0.000
52	A	84	ASP	-1	-0.916	-0.920	20.971	-0.010	-0.010	0.000	0.000	0.000
53	A	85	ASP	-1	-0.860	-0.947	22.284	-0.012	-0.012	0.000	0.000	0.000
54	A	86	LEU	0	-0.089	-0.048	18.913	-0.007	-0.007	0.000	0.000	0.000
55	A	87	LEU	0	0.000	0.023	15.708	-0.002	-0.002	0.000	0.000	0.000
56	A	88	VAL	0	-0.003	0.003	13.510	0.002	0.002	0.000	0.000	0.000
57	A	89	ALA	0	-0.039	-0.018	12.869	-0.023	-0.023	0.000	0.000	0.000
58	A	90	GLU	-1	-0.893	-0.963	7.486	-0.448	-0.448	0.000	0.000	0.000
59	A	91	VAL	0	-0.021	0.000	11.398	-0.103	-0.103	0.000	0.000	0.000
60	A	92	GLY	0	0.072	0.036	9.224	0.060	0.060	0.000	0.000	0.000
61	A	93	ILE	0	-0.033	-0.011	10.235	-0.048	-0.048	0.000	0.000	0.000
62	A	94	SER	0	-0.028	-0.021	12.284	0.028	0.028	0.000	0.000	0.000
63	A	95	ASP	-1	-0.886	-0.956	14.045	-0.127	-0.127	0.000	0.000	0.000
64	A	96	TYR	0	-0.042	-0.013	15.716	0.017	0.017	0.000	0.000	0.000
65	A	97	GLY	0	-0.014	-0.008	16.939	-0.021	-0.021	0.000	0.000	0.000
66	A	98	ASP	-1	-0.915	-0.948	16.778	-0.220	-0.220	0.000	0.000	0.000
67	A	99	LYS	1	0.906	0.942	16.911	0.199	0.199	0.000	0.000	0.000
68	A	100	LEU	0	0.045	0.012	11.434	-0.033	-0.033	0.000	0.000	0.000
69	A	101	ASN	0	-0.008	-0.001	12.879	0.034	0.034	0.000	0.000	0.000
70	A	102	MET	0	0.071	0.029	16.286	0.025	0.025	0.000	0.000	0.000
71	A	103	GLU	-1	-0.838	-0.911	18.762	-0.185	-0.185	0.000	0.000	0.000
72	A	104	LEU	0	-0.050	-0.029	16.791	0.017	0.017	0.000	0.000	0.000
73	A	105	SER	0	0.045	0.025	19.194	0.020	0.020	0.000	0.000	0.000
74	A	106	GLU	-1	-0.960	-0.977	20.787	-0.100	-0.100	0.000	0.000	0.000
75	A	107	LYS	1	0.851	0.945	22.920	0.120	0.120	0.000	0.000	0.000
76	A	108	TYR	0	-0.147	-0.135	21.755	0.009	0.009	0.000	0.000	0.000
77	A	109	LYS	1	1.018	0.997	23.111	0.042	0.042	0.000	0.000	0.000
78	A	110	LEU	0	-0.043	-0.003	19.336	0.011	0.011	0.000	0.000	0.000
79	A	111	ASP	-1	-0.812	-0.900	22.348	-0.030	-0.030	0.000	0.000	0.000
80	A	112	LYS	1	0.882	0.923	16.427	0.089	0.089	0.000	0.000	0.000
81	A	113	GLU	-1	-1.013	-0.991	19.188	0.012	0.012	0.000	0.000	0.000
82	A	114	SER	0	-0.011	-0.019	20.845	0.018	0.018	0.000	0.000	0.000
83	A	115	TYR	0	-0.064	0.019	15.066	0.009	0.009	0.000	0.000	0.000
84	A	116	PRO	0	-0.069	-0.051	14.605	0.029	0.029	0.000	0.000	0.000
85	A	117	VAL	0	0.038	0.013	16.077	0.000	0.000	0.000	0.000	0.000
86	A	118	PHE	0	-0.022	-0.012	15.519	-0.016	-0.016	0.000	0.000	0.000
87	A	119	TYR	0	0.003	0.000	19.287	0.005	0.005	0.000	0.000	0.000
88	A	120	LEU	0	-0.013	-0.010	20.730	-0.010	-0.010	0.000	0.000	0.000
89	A	121	PHE	0	-0.011	-0.009	20.443	0.002	0.002	0.000	0.000	0.000
90	A	122	ARG	1	0.973	0.966	24.215	0.034	0.034	0.000	0.000	0.000
91	A	123	ASP	-1	-0.844	-0.939	27.150	-0.039	-0.039	0.000	0.000	0.000
92	A	124	GLY	0	-0.040	-0.015	26.292	-0.001	-0.001	0.000	0.000	0.000
93	A	125	ASP	-1	-0.821	-0.889	27.310	-0.060	-0.060	0.000	0.000	0.000
94	A	126	PHE	0	0.033	0.011	23.146	-0.009	-0.009	0.000	0.000	0.000
95	A	127	GLU	-1	-0.962	-0.957	26.368	-0.075	-0.075	0.000	0.000	0.000
96	A	128	ASN	0	-0.171	-0.073	28.779	0.011	0.011	0.000	0.000	0.000
97	A	129	PRO	0	-0.016	0.013	24.375	0.004	0.004	0.000	0.000	0.000
98	A	130	VAL	0	0.016	0.001	26.296	0.004	0.004	0.000	0.000	0.000
99	A	131	PRO	0	0.037	0.022	23.993	-0.001	-0.001	0.000	0.000	0.000
100	A	132	TYR	0	-0.050	0.000	21.940	0.007	0.007	0.000	0.000	0.000
101	A	133	THR	0	-0.003	-0.011	23.487	0.003	0.003	0.000	0.000	0.000
102	A	134	GLY	0	0.028	-0.005	24.784	0.002	0.002	0.000	0.000	0.000
103	A	135	ALA	0	0.021	0.002	23.118	0.002	0.002	0.000	0.000	0.000
104	A	136	VAL	0	-0.006	0.016	17.608	-0.003	-0.003	0.000	0.000	0.000
105	A	137	LYS	1	0.946	0.983	18.783	-0.097	-0.097	0.000	0.000	0.000
106	A	138	VAL	0	0.066	0.021	16.934	-0.027	-0.027	0.000	0.000	0.000
107	A	139	GLY	0	-0.066	-0.043	19.384	-0.022	-0.022	0.000	0.000	0.000
108	A	140	ALA	0	-0.055	-0.036	22.918	-0.014	-0.014	0.000	0.000	0.000
109	A	141	ILE	0	0.104	0.049	18.719	-0.012	-0.012	0.000	0.000	0.000
110	A	142	GLN	0	0.059	0.023	19.595	-0.008	-0.008	0.000	0.000	0.000
111	A	143	ARG	1	0.916	0.963	23.104	-0.088	-0.088	0.000	0.000	0.000
112	A	144	TRP	0	0.024	0.030	23.207	-0.003	-0.003	0.000	0.000	0.000
113	A	145	LEU	0	0.075	0.039	20.952	-0.008	-0.008	0.000	0.000	0.000
114	A	146	LYS	1	0.935	0.965	25.073	-0.070	-0.070	0.000	0.000	0.000
115	A	147	GLY	0	-0.057	-0.031	27.564	-0.005	-0.005	0.000	0.000	0.000
116	A	148	GLN	0	-0.080	-0.027	27.326	-0.002	-0.002	0.000	0.000	0.000
117	A	149	GLY	0	0.003	0.002	29.566	-0.006	-0.006	0.000	0.000	0.000
118	A	150	VAL	0	0.000	-0.006	23.624	-0.006	-0.006	0.000	0.000	0.000
119	A	151	TYR	0	-0.065	-0.025	25.793	0.010	0.010	0.000	0.000	0.000
120	A	152	LEU	0	-0.015	-0.005	21.626	0.001	0.001	0.000	0.000	0.000
121	A	153	GLY	0	-0.007	0.008	24.132	0.008	0.008	0.000	0.000	0.000
122	A	154	MET	0	-0.001	-0.018	22.638	0.008	0.008	0.000	0.000	0.000
123	A	155	PRO	0	0.060	0.024	18.665	-0.006	-0.006	0.000	0.000	0.000
124	A	156	GLY	0	-0.040	-0.023	20.538	0.006	0.006	0.000	0.000	0.000
125	A	157	CYS	0	-0.024	0.010	21.947	-0.001	-0.001	0.000	0.000	0.000
126	A	158	LEU	0	0.018	0.001	24.287	-0.004	-0.004	0.000	0.000	0.000
127	A	159	PRO	0	0.117	0.075	27.229	-0.001	-0.001	0.000	0.000	0.000
128	A	160	VAL	0	0.032	0.022	30.061	0.000	0.000	0.000	0.000	0.000
129	A	161	TYR	0	-0.001	-0.027	29.671	0.000	0.000	0.000	0.000	0.000
130	A	162	ASP	-1	-0.883	-0.915	29.218	0.050	0.050	0.000	0.000	0.000
131	A	163	ALA	0	-0.044	-0.024	31.948	0.000	0.000	0.000	0.000	0.000
132	A	164	LEU	0	0.018	0.006	34.223	0.000	0.000	0.000	0.000	0.000
133	A	165	ALA	0	0.018	0.022	33.671	0.000	0.000	0.000	0.000	0.000
134	A	166	GLY	0	0.034	0.013	35.680	0.000	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-1.011	-1.012	37.973	0.021	0.021	0.000	0.000	0.000
136	A	168	PHE	0	-0.008	-0.023	38.363	-0.001	-0.001	0.000	0.000	0.000
137	A	169	ILE	0	-0.044	-0.019	38.435	0.000	0.000	0.000	0.000	0.000
138	A	170	ARG	1	0.875	0.954	40.415	-0.026	-0.026	0.000	0.000	0.000
139	A	171	ALA	0	-0.052	-0.013	43.592	-0.002	-0.002	0.000	0.000	0.000
140	A	172	SER	0	0.049	0.029	45.540	0.001	0.001	0.000	0.000	0.000
141	A	173	GLY	0	0.031	0.019	46.347	0.001	0.001	0.000	0.000	0.000
142	A	174	VAL	0	-0.073	-0.048	46.801	0.001	0.001	0.000	0.000	0.000
143	A	175	GLU	-1	-0.790	-0.993	45.662	0.022	0.022	0.000	0.000	0.000
144	A	176	ALA	0	0.088	0.069	42.545	0.000	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.978	0.968	41.857	-0.022	-0.022	0.000	0.000	0.000
146	A	178	GLN	0	-0.038	0.044	42.176	-0.001	-0.001	0.000	0.000	0.000
147	A	179	ALA	0	0.024	0.026	39.723	-0.001	-0.001	0.000	0.000	0.000
148	A	180	LEU	0	-0.007	-0.015	36.588	0.000	0.000	0.000	0.000	0.000
149	A	181	LEU	0	-0.030	-0.029	37.779	0.001	0.001	0.000	0.000	0.000
150	A	182	LYS	1	0.947	0.981	36.997	-0.019	-0.019	0.000	0.000	0.000
151	A	183	GLN	0	-0.008	-0.009	34.159	-0.002	-0.002	0.000	0.000	0.000
152	A	184	GLY	0	0.037	0.018	33.605	0.000	0.000	0.000	0.000	0.000
153	A	185	GLN	0	-0.046	-0.035	34.865	-0.003	-0.003	0.000	0.000	0.000
154	A	186	ASP	-1	-0.877	-0.927	32.514	0.015	0.015	0.000	0.000	0.000
155	A	187	ASN	0	0.002	0.004	28.721	0.000	0.000	0.000	0.000	0.000
156	A	188	LEU	0	-0.056	-0.010	29.424	0.000	0.000	0.000	0.000	0.000
157	A	189	SER	0	0.028	-0.001	30.395	-0.004	-0.004	0.000	0.000	0.000
158	A	190	SER	0	-0.098	-0.093	25.787	0.000	0.000	0.000	0.000	0.000
159	A	191	VAL	0	0.031	0.063	22.991	0.002	0.002	0.000	0.000	0.000
160	A	192	LYS	1	0.881	0.952	15.956	-0.017	-0.017	0.000	0.000	0.000
161	A	193	GLU	-1	-0.718	-0.857	19.801	0.025	0.025	0.000	0.000	0.000
162	A	194	THR	0	-0.122	-0.075	16.348	0.016	0.016	0.000	0.000	0.000
163	A	195	GLN	0	0.069	-0.004	18.810	0.002	0.002	0.000	0.000	0.000
164	A	196	LYS	1	0.924	0.983	21.200	-0.019	-0.019	0.000	0.000	0.000
165	A	197	LYS	1	0.955	0.993	17.859	-0.131	-0.131	0.000	0.000	0.000
166	A	198	TRP	0	-0.006	-0.006	17.580	0.006	0.006	0.000	0.000	0.000
167	A	199	ALA	0	0.087	0.048	24.133	-0.002	-0.002	0.000	0.000	0.000
168	A	200	GLU	-1	-0.870	-0.957	26.580	0.055	0.055	0.000	0.000	0.000
169	A	201	GLN	0	0.019	0.059	24.068	0.003	0.003	0.000	0.000	0.000
170	A	202	TYR	0	0.038	-0.023	27.040	0.001	0.001	0.000	0.000	0.000
171	A	203	LEU	0	0.067	0.048	30.276	-0.001	-0.001	0.000	0.000	0.000
172	A	204	LYS	1	0.840	0.913	29.944	-0.056	-0.056	0.000	0.000	0.000
173	A	205	ILE	0	-0.057	-0.019	29.288	-0.001	-0.001	0.000	0.000	0.000
174	A	206	MET	0	-0.006	-0.007	33.191	-0.001	-0.001	0.000	0.000	0.000
175	A	207	GLY	0	-0.025	-0.023	36.185	-0.001	-0.001	0.000	0.000	0.000
176	A	208	LYS	1	0.959	0.989	30.922	-0.068	-0.068	0.000	0.000	0.000
177	A	209	ILE	0	-0.098	-0.010	36.387	0.000	0.000	0.000	0.000	0.000
178	A	210	LEU	0	-0.094	-0.027	39.371	-0.002	-0.002	0.000	0.000	0.000
179	A	211	ASP	-1	-0.920	-0.942	39.613	0.041	0.041	0.000	0.000	0.000
180	A	212	GLN	0	-0.066	-0.036	37.620	-0.001	-0.001	0.000	0.000	0.000
181	A	213	GLY	0	0.106	0.047	41.534	-0.002	-0.002	0.000	0.000	0.000
182	A	214	GLU	-1	-0.871	-0.965	41.129	0.037	0.037	0.000	0.000	0.000
183	A	215	ASP	-1	-0.948	-0.965	40.816	0.045	0.045	0.000	0.000	0.000
184	A	216	PHE	0	-0.068	-0.028	33.707	0.003	0.003	0.000	0.000	0.000
185	A	217	PRO	0	0.029	0.001	34.680	0.004	0.004	0.000	0.000	0.000
186	A	218	ALA	0	0.022	-0.006	34.806	0.004	0.004	0.000	0.000	0.000
187	A	219	SER	0	0.034	0.042	35.930	0.005	0.005	0.000	0.000	0.000
188	A	220	GLU	-1	-0.883	-0.947	31.333	0.083	0.083	0.000	0.000	0.000
189	A	221	MET	0	-0.013	0.014	30.648	0.006	0.006	0.000	0.000	0.000
190	A	222	THR	0	0.001	-0.001	31.201	0.006	0.006	0.000	0.000	0.000
191	A	223	ARG	1	0.886	0.942	28.344	-0.091	-0.091	0.000	0.000	0.000
192	A	224	ILE	0	-0.011	-0.026	25.756	0.007	0.007	0.000	0.000	0.000
193	A	225	ALA	0	0.031	0.027	27.250	0.009	0.009	0.000	0.000	0.000
194	A	226	ARG	1	0.914	0.969	28.662	-0.080	-0.080	0.000	0.000	0.000
195	A	227	LEU	0	-0.012	0.000	25.559	0.007	0.007	0.000	0.000	0.000
196	A	228	ILE	0	0.021	0.014	22.975	0.015	0.015	0.000	0.000	0.000
197	A	229	GLU	-1	-0.917	-0.945	24.250	0.140	0.140	0.000	0.000	0.000
198	A	230	LYS	1	0.841	0.901	25.755	-0.109	-0.109	0.000	0.000	0.000
199	A	231	ASN	0	0.053	0.040	20.141	0.011	0.011	0.000	0.000	0.000
200	A	232	LYS	1	0.930	0.979	21.667	-0.132	-0.132	0.000	0.000	0.000
201	A	233	MET	0	-0.079	-0.049	19.613	-0.012	-0.012	0.000	0.000	0.000
202	A	234	SER	0	0.030	0.015	14.007	-0.002	-0.002	0.000	0.000	0.000
203	A	235	ASP	-1	-0.791	-0.913	12.724	0.437	0.437	0.000	0.000	0.000
204	A	236	GLY	0	-0.041	-0.014	13.080	-0.031	-0.031	0.000	0.000	0.000
205	A	237	LYS	1	0.981	0.982	13.618	-0.294	-0.294	0.000	0.000	0.000
206	A	238	LYS	1	0.916	0.962	16.984	-0.277	-0.277	0.000	0.000	0.000
207	A	239	GLU	-1	-0.875	-0.929	14.796	0.181	0.181	0.000	0.000	0.000
208	A	240	GLU	-1	-0.971	-0.995	16.714	0.188	0.188	0.000	0.000	0.000
209	A	241	LEU	0	-0.062	-0.034	18.907	-0.024	-0.024	0.000	0.000	0.000
210	A	242	GLN	0	0.039	0.030	20.022	-0.008	-0.008	0.000	0.000	0.000
211	A	243	LYS	1	0.892	0.965	16.651	-0.166	-0.166	0.000	0.000	0.000
212	A	244	SER	0	0.008	-0.052	21.871	-0.014	-0.014	0.000	0.000	0.000
213	A	245	LEU	0	-0.102	-0.040	24.553	-0.009	-0.009	0.000	0.000	0.000
214	A	246	ASN	0	0.042	-0.020	22.296	-0.009	-0.009	0.000	0.000	0.000
215	A	247	ILE	0	-0.058	-0.024	24.726	-0.008	-0.008	0.000	0.000	0.000
216	A	248	LEU	0	-0.001	-0.017	27.738	-0.008	-0.008	0.000	0.000	0.000
217	A	249	THR	0	-0.078	-0.032	28.940	-0.005	-0.005	0.000	0.000	0.000
218	A	250	ALA	0	0.006	0.008	30.975	-0.004	-0.004	0.000	0.000	0.000
219	A	251	PHE	0	-0.005	-0.012	31.517	-0.004	-0.004	0.000	0.000	0.000
220	A	252	GLN	0	0.000	-0.004	34.354	-0.001	-0.001	0.000	0.000	0.000
221	A	253	LYS	1	0.883	0.945	36.267	-0.050	-0.050	0.000	0.000	0.000
222	A	254	LYS	1	0.947	0.991	38.417	-0.038	-0.038	0.000	0.000	0.000
223	A	255	GLY	0	0.002	0.002	40.376	0.000	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.020	0.012	43.498	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:VAL)