FMO DATABASE

FMODB ID: ZVLRN

Calculation Name: 3CN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CN5

Chain ID: A

ChEMBL ID:

UniProt ID: Q41372

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	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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2795895.722241
FMO2-HF: Nuclear repulsion	2708778.474025
FMO2-HF: Total energy	-87117.248216
FMO2-MP2: Total energy	-87373.775729

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:32:LEU)

Summations of interaction energy for fragment #1(A:32:LEU)

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.
-15.938	-10.292	3.194	-3.488	-5.352	0.011

Interaction energy analysis for fragmet #1(A:32:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.002

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	34	LEU	0	0.051	0.037	3.579	-2.608	0.037	0.038	-1.285	-1.397	0.003
4	A	35	TRP	0	0.073	0.020	2.243	-8.204	-5.367	3.156	-2.177	-3.816	0.008
5	A	36	SER	0	-0.087	-0.061	4.093	-1.751	-1.587	0.000	-0.026	-0.139	0.000
6	A	37	PHE	0	0.038	0.034	6.287	-0.566	-0.566	0.000	0.000	0.000	0.000
7	A	38	TRP	0	0.072	0.021	7.288	-0.556	-0.556	0.000	0.000	0.000	0.000
8	A	39	ARG	1	0.946	0.972	5.125	-0.416	-0.416	0.000	0.000	0.000	0.000
9	A	40	ALA	0	-0.003	0.020	9.767	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	41	ALA	0	0.024	0.006	11.849	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	42	ILE	0	0.008	-0.003	11.155	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	43	ALA	0	0.008	0.009	13.906	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	44	GLU	-1	-0.708	-0.815	15.798	0.279	0.279	0.000	0.000	0.000	0.000
14	A	45	PHE	0	-0.028	0.011	17.400	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	46	ILE	0	0.018	0.001	17.833	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	47	ALA	0	0.018	0.010	19.746	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	48	THR	0	-0.006	-0.036	21.682	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	49	LEU	0	-0.019	0.004	22.843	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	50	LEU	0	0.012	-0.007	22.859	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	51	PHE	0	-0.014	-0.006	25.775	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	52	LEU	0	-0.024	0.012	27.555	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	53	TYR	0	0.003	0.018	28.786	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	54	ILE	0	0.035	0.010	29.805	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	55	THR	0	-0.035	-0.020	31.465	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.025	0.008	33.384	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	57	ALA	0	0.007	0.007	34.552	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	58	THR	0	-0.040	-0.025	35.779	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	59	VAL	0	-0.017	-0.011	37.800	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	60	ILE	0	-0.034	0.006	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.035	0.017	40.204	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	62	HIS	0	-0.012	-0.001	41.859	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	63	SER	0	-0.042	-0.051	43.256	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	64	LYS	1	0.807	0.896	44.004	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	65	GLU	-1	-0.845	-0.885	46.708	0.043	0.043	0.000	0.000	0.000	0.000
35	A	66	THR	0	-0.063	-0.037	48.946	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	67	VAL	0	0.001	0.004	52.381	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	68	VAL	0	0.042	0.007	52.500	0.002	0.002	0.000	0.000	0.000	0.000
38	A	69	CYS	0	-0.060	-0.036	51.389	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	70	GLY	0	0.036	0.037	50.703	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	71	SER	0	-0.029	-0.030	45.807	0.001	0.001	0.000	0.000	0.000	0.000
41	A	72	VAL	0	0.018	0.003	41.162	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	73	GLY	0	0.045	0.029	44.410	0.000	0.000	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.020	-0.011	43.406	0.003	0.003	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.025	0.024	42.298	0.004	0.004	0.000	0.000	0.000	0.000
45	A	76	GLY	0	0.055	0.027	40.897	0.002	0.002	0.000	0.000	0.000	0.000
46	A	77	ILE	0	-0.002	0.002	38.539	0.004	0.004	0.000	0.000	0.000	0.000
47	A	78	ALA	0	-0.015	-0.008	37.480	0.006	0.006	0.000	0.000	0.000	0.000
48	A	79	TRP	0	0.010	0.001	36.872	0.005	0.005	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.002	0.014	34.815	0.003	0.003	0.000	0.000	0.000	0.000
50	A	81	PHE	0	-0.007	-0.026	32.755	0.007	0.007	0.000	0.000	0.000	0.000
51	A	82	GLY	0	0.000	0.003	31.913	0.008	0.008	0.000	0.000	0.000	0.000
52	A	83	GLY	0	0.013	0.000	31.508	0.004	0.004	0.000	0.000	0.000	0.000
53	A	84	MET	0	-0.012	-0.002	27.739	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	85	ILE	0	0.005	0.012	26.919	0.009	0.009	0.000	0.000	0.000	0.000
55	A	86	PHE	0	0.016	0.005	26.621	0.007	0.007	0.000	0.000	0.000	0.000
56	A	87	VAL	0	0.044	0.017	26.061	0.003	0.003	0.000	0.000	0.000	0.000
57	A	88	LEU	0	0.009	0.011	23.213	0.005	0.005	0.000	0.000	0.000	0.000
58	A	89	VAL	0	0.004	0.019	21.975	0.016	0.016	0.000	0.000	0.000	0.000
59	A	90	TYR	0	-0.029	-0.013	21.828	0.006	0.006	0.000	0.000	0.000	0.000
60	A	91	CYS	0	-0.067	-0.024	20.514	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	92	THR	0	-0.030	-0.039	17.503	0.017	0.017	0.000	0.000	0.000	0.000
62	A	93	ALA	0	0.033	0.028	17.169	0.040	0.040	0.000	0.000	0.000	0.000
63	A	94	GLY	0	0.050	0.020	16.412	0.010	0.010	0.000	0.000	0.000	0.000
64	A	95	ILE	0	-0.092	-0.044	12.510	0.013	0.013	0.000	0.000	0.000	0.000
65	A	96	SER	0	-0.014	-0.048	12.321	0.096	0.096	0.000	0.000	0.000	0.000
66	A	97	GLY	0	0.044	0.040	14.617	0.037	0.037	0.000	0.000	0.000	0.000
67	A	98	GLY	0	-0.023	0.002	17.899	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	99	HIS	0	0.004	-0.009	19.489	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	100	ILE	0	-0.010	-0.011	21.269	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	101	ASN	0	0.019	-0.001	23.175	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.044	0.028	24.199	0.005	0.005	0.000	0.000	0.000	0.000
72	A	103	ALA	0	0.038	0.019	25.246	0.005	0.005	0.000	0.000	0.000	0.000
73	A	104	VAL	0	-0.012	0.006	23.928	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	105	THR	0	0.002	-0.010	20.279	0.001	0.001	0.000	0.000	0.000	0.000
75	A	106	PHE	0	-0.017	-0.004	22.957	0.011	0.011	0.000	0.000	0.000	0.000
76	A	107	GLY	0	0.045	0.019	25.562	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	108	LEU	0	-0.012	-0.017	22.111	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	109	PHE	0	-0.026	-0.009	21.181	0.002	0.002	0.000	0.000	0.000	0.000
79	A	110	LEU	0	-0.012	0.008	22.972	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	111	ALA	0	-0.059	-0.024	25.613	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	112	ARG	1	0.903	0.945	21.819	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.907	0.968	20.567	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	114	VAL	0	0.001	-0.010	17.506	0.024	0.024	0.000	0.000	0.000	0.000
84	A	115	GLU	-1	-0.773	-0.854	12.915	0.668	0.668	0.000	0.000	0.000	0.000
85	A	116	LEU	0	0.028	0.011	17.122	0.034	0.034	0.000	0.000	0.000	0.000
86	A	117	LEU	0	0.025	0.011	13.818	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	118	ARG	1	0.834	0.889	10.506	-0.833	-0.833	0.000	0.000	0.000	0.000
88	A	119	ALA	0	0.029	0.011	15.374	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	120	LEU	0	0.035	0.008	19.089	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	121	VAL	0	-0.004	0.005	13.643	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	122	TYR	0	-0.044	-0.049	13.534	0.030	0.030	0.000	0.000	0.000	0.000
92	A	123	MET	0	-0.024	0.006	18.056	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	124	ILE	0	0.029	0.019	19.448	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	125	ALA	0	-0.003	0.000	17.100	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	126	GLN	0	-0.003	-0.029	19.229	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	127	CYS	0	-0.038	-0.024	22.118	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	128	LEU	0	0.013	0.006	20.293	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.043	0.023	22.409	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	130	ALA	0	-0.001	-0.009	23.209	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	131	ILE	0	-0.003	-0.001	26.629	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	132	CYS	0	-0.044	-0.019	24.607	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	133	GLY	0	0.014	0.012	26.841	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.001	-0.014	28.190	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	135	GLY	0	0.026	0.015	30.462	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.011	-0.003	27.263	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	137	VAL	0	-0.011	0.009	31.619	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	138	LYS	1	0.824	0.918	34.638	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	139	ALA	0	-0.032	-0.017	33.949	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	140	PHE	0	-0.018	-0.014	31.674	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	141	MET	0	0.010	0.011	37.153	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.978	1.000	39.872	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	143	GLY	0	0.000	0.005	40.863	0.001	0.001	0.000	0.000	0.000	0.000
113	A	144	PRO	0	0.077	0.017	42.879	0.001	0.001	0.000	0.000	0.000	0.000
114	A	145	TYR	0	0.003	0.007	36.204	0.001	0.001	0.000	0.000	0.000	0.000
115	A	146	ASN	0	0.002	-0.021	41.117	0.006	0.006	0.000	0.000	0.000	0.000
116	A	147	GLN	0	-0.020	0.000	43.188	0.001	0.001	0.000	0.000	0.000	0.000
117	A	148	PHE	0	0.003	0.008	43.809	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	149	GLY	0	0.020	0.016	42.782	0.002	0.002	0.000	0.000	0.000	0.000
119	A	150	GLY	0	0.041	0.001	39.029	0.005	0.005	0.000	0.000	0.000	0.000
120	A	151	GLY	0	0.012	0.000	37.145	0.007	0.007	0.000	0.000	0.000	0.000
121	A	152	ALA	0	-0.015	-0.002	36.907	0.007	0.007	0.000	0.000	0.000	0.000
122	A	153	ASN	0	-0.040	-0.014	35.799	0.004	0.004	0.000	0.000	0.000	0.000
123	A	154	SER	0	-0.026	-0.024	38.823	0.000	0.000	0.000	0.000	0.000	0.000
124	A	155	VAL	0	-0.053	-0.020	42.000	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	156	ALA	0	0.049	0.031	44.908	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	157	LEU	0	-0.002	-0.016	47.407	0.000	0.000	0.000	0.000	0.000	0.000
127	A	158	GLY	0	0.049	0.026	51.141	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	159	TYR	0	-0.029	-0.005	48.210	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	160	ASN	0	0.042	0.035	49.655	0.004	0.004	0.000	0.000	0.000	0.000
130	A	161	LYS	1	0.943	0.930	45.174	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	162	GLY	0	0.041	0.031	44.815	0.004	0.004	0.000	0.000	0.000	0.000
132	A	163	THR	0	-0.003	-0.013	45.533	0.001	0.001	0.000	0.000	0.000	0.000
133	A	164	ALA	0	0.018	0.014	43.034	0.001	0.001	0.000	0.000	0.000	0.000
134	A	165	LEU	0	-0.020	-0.005	39.506	0.004	0.004	0.000	0.000	0.000	0.000
135	A	166	GLY	0	0.025	0.013	40.798	0.004	0.004	0.000	0.000	0.000	0.000
136	A	167	ALA	0	0.030	0.016	41.873	0.001	0.001	0.000	0.000	0.000	0.000
137	A	168	GLU	-1	-0.720	-0.844	36.866	0.113	0.113	0.000	0.000	0.000	0.000
138	A	169	ILE	0	-0.049	0.009	36.905	0.007	0.007	0.000	0.000	0.000	0.000
139	A	170	ILE	0	0.021	0.006	37.437	0.004	0.004	0.000	0.000	0.000	0.000
140	A	171	GLY	0	0.038	0.003	37.810	0.000	0.000	0.000	0.000	0.000	0.000
141	A	172	THR	0	-0.025	-0.037	31.943	0.005	0.005	0.000	0.000	0.000	0.000
142	A	173	PHE	0	-0.023	0.006	33.369	0.006	0.006	0.000	0.000	0.000	0.000
143	A	174	VAL	0	0.031	0.015	34.796	0.001	0.001	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.022	0.011	29.851	0.000	0.000	0.000	0.000	0.000	0.000
145	A	176	VAL	0	0.013	-0.004	28.799	0.003	0.003	0.000	0.000	0.000	0.000
146	A	177	TYR	0	0.036	0.020	30.416	0.002	0.002	0.000	0.000	0.000	0.000
147	A	178	THR	0	-0.029	-0.015	31.618	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	179	VAL	0	-0.022	-0.022	25.774	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	PHE	0	-0.050	-0.039	27.197	0.005	0.005	0.000	0.000	0.000	0.000
150	A	181	SER	0	-0.038	-0.018	28.948	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	182	ALA	0	-0.017	0.000	27.994	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	183	THR	0	-0.068	-0.015	24.068	0.008	0.008	0.000	0.000	0.000	0.000
153	A	184	ASP	-1	-0.745	-0.863	22.315	0.055	0.055	0.000	0.000	0.000	0.000
154	A	185	PRO	0	-0.005	-0.004	23.077	0.012	0.012	0.000	0.000	0.000	0.000
155	A	186	LYS	1	0.893	0.936	22.230	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	187	ARG	1	0.840	0.918	18.810	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	188	SER	0	0.056	0.026	15.538	0.004	0.004	0.000	0.000	0.000	0.000
158	A	189	ALA	0	-0.006	0.018	14.129	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	190	ARG	1	0.852	0.922	7.790	-0.425	-0.425	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.851	-0.900	6.489	0.018	0.018	0.000	0.000	0.000	0.000
161	A	192	SER	0	-0.053	-0.042	9.141	0.269	0.269	0.000	0.000	0.000	0.000
162	A	193	HIS	0	0.037	0.016	12.366	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	194	VAL	0	0.023	0.020	15.503	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	195	PRO	0	-0.017	0.005	17.324	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	196	ILE	0	-0.018	-0.017	17.995	0.012	0.012	0.000	0.000	0.000	0.000
166	A	197	LEU	0	0.000	0.005	20.573	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	198	ALA	0	0.010	-0.001	23.607	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	199	PRO	0	0.004	0.006	25.239	0.001	0.001	0.000	0.000	0.000	0.000
169	A	200	LEU	0	0.018	0.003	27.040	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	PRO	0	0.033	0.008	30.104	0.000	0.000	0.000	0.000	0.000	0.000
171	A	202	ILE	0	0.044	0.032	26.416	0.001	0.001	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.015	0.011	30.271	0.002	0.002	0.000	0.000	0.000	0.000
173	A	204	PHE	0	0.026	-0.004	31.484	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	205	ALA	0	0.018	0.020	33.059	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	206	VAL	0	-0.016	-0.009	30.683	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	207	PHE	0	0.008	0.007	34.036	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	208	MET	0	0.014	0.004	36.825	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	209	VAL	0	0.014	0.024	36.749	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	210	HIS	1	0.842	0.927	34.158	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	211	LEU	0	-0.025	-0.008	39.091	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	212	ALA	0	-0.008	0.008	42.121	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	213	THR	0	-0.011	-0.017	40.135	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	214	ILE	0	-0.052	-0.017	39.691	0.002	0.002	0.000	0.000	0.000	0.000
184	A	215	PRO	0	0.013	-0.002	42.458	0.001	0.001	0.000	0.000	0.000	0.000
185	A	216	ILE	0	-0.027	0.016	43.927	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	217	THR	0	-0.008	-0.034	40.004	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.037	0.031	40.429	0.005	0.005	0.000	0.000	0.000	0.000
188	A	219	THR	0	-0.027	-0.031	36.342	0.001	0.001	0.000	0.000	0.000	0.000
189	A	220	GLY	0	0.026	0.019	34.973	0.002	0.002	0.000	0.000	0.000	0.000
190	A	221	ILE	0	-0.048	-0.043	32.665	0.005	0.005	0.000	0.000	0.000	0.000
191	A	222	ASN	0	-0.013	-0.016	26.982	0.015	0.015	0.000	0.000	0.000	0.000
192	A	223	PRO	0	0.060	0.036	28.683	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	224	ALA	0	0.033	0.022	25.914	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	225	ARG	1	0.776	0.893	27.997	-0.125	-0.125	0.000	0.000	0.000	0.000
195	A	226	SER	0	-0.007	-0.017	30.502	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	227	PHE	0	-0.002	0.014	28.870	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	228	GLY	0	0.018	0.000	29.680	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	229	ALA	0	0.020	0.005	30.410	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	230	ALA	0	-0.005	0.006	33.865	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	231	VAL	0	-0.013	-0.010	30.692	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	232	ILE	0	-0.031	0.006	31.030	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	233	PHE	0	-0.036	-0.016	34.654	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	234	ASN	0	-0.022	0.005	37.528	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	235	SER	0	0.024	0.013	38.987	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	236	ASN	0	0.038	0.013	41.709	0.005	0.005	0.000	0.000	0.000	0.000
206	A	237	LYS	1	0.889	0.950	43.142	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	238	VAL	0	-0.023	-0.008	38.380	0.001	0.001	0.000	0.000	0.000	0.000
208	A	239	TRP	0	-0.011	-0.023	33.984	0.009	0.009	0.000	0.000	0.000	0.000
209	A	240	ASP	-1	-0.892	-0.952	39.966	0.090	0.090	0.000	0.000	0.000	0.000
210	A	241	ASP	-1	-0.779	-0.886	41.534	0.084	0.084	0.000	0.000	0.000	0.000
211	A	242	GLN	0	-0.006	-0.007	33.827	0.011	0.011	0.000	0.000	0.000	0.000
212	A	243	TRP	0	0.034	0.004	36.272	0.008	0.008	0.000	0.000	0.000	0.000
213	A	244	ILE	0	0.004	0.013	36.958	0.004	0.004	0.000	0.000	0.000	0.000
214	A	245	PHE	0	-0.023	-0.018	34.812	0.001	0.001	0.000	0.000	0.000	0.000
215	A	246	TRP	0	-0.021	-0.010	27.537	0.015	0.015	0.000	0.000	0.000	0.000
216	A	247	VAL	0	0.022	0.002	33.300	0.004	0.004	0.000	0.000	0.000	0.000
217	A	248	GLY	0	0.038	0.013	35.773	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	249	PRO	0	0.016	-0.007	32.266	0.000	0.000	0.000	0.000	0.000	0.000
219	A	250	PHE	0	0.011	-0.004	27.047	0.006	0.006	0.000	0.000	0.000	0.000
220	A	251	ILE	0	0.027	0.021	32.167	0.001	0.001	0.000	0.000	0.000	0.000
221	A	252	GLY	0	0.019	0.009	35.303	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	253	ALA	0	-0.006	-0.013	29.591	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	254	ALA	0	-0.005	-0.003	31.451	0.001	0.001	0.000	0.000	0.000	0.000
224	A	255	VAL	0	-0.005	-0.001	32.418	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	256	ALA	0	0.007	0.006	32.593	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	257	ALA	0	-0.009	0.003	29.388	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.011	-0.017	31.134	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	259	TYR	0	0.013	-0.004	33.704	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	260	HIS	0	0.027	0.003	30.529	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	261	GLN	0	0.005	0.002	28.060	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	262	TYR	0	-0.052	-0.023	30.526	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	263	VAL	0	-0.003	0.015	35.270	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	264	LEU	0	0.014	0.010	35.919	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	265	ARG	1	0.839	0.913	32.648	-0.086	-0.086	0.000	0.000	0.000	0.000
235	A	266	ALA	0	0.070	0.043	33.643	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	267	ALA	0	-0.071	-0.026	28.326	0.002	0.002	0.000	0.000	0.000	0.000
237	A	268	ALA	0	-0.044	-0.012	29.633	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:32:LEU)