FMO DATABASE

FMODB ID: LZZR9

Calculation Name: 4U9C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U9C

Chain ID: A

ChEMBL ID:

UniProt ID:

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4587705.244605
FMO2-HF: Nuclear repulsion	4468382.773873
FMO2-HF: Total energy	-119322.470732
FMO2-MP2: Total energy	-119678.050073

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:41:PRO)

Summations of interaction energy for fragment #1(A:41:PRO)

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.
-31.387	-27.637	16.897	-8.475	-12.171	0.008

Interaction energy analysis for fragmet #1(A:41:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.023

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	43	ASN	0	-0.012	-0.012	3.306	-1.123	0.984	0.007	-0.923	-1.190	0.002
4	A	44	ARG	1	0.879	0.948	2.054	-28.034	-29.735	14.519	-5.290	-7.528	0.026
5	A	45	PRO	0	0.071	0.050	3.717	-0.272	-0.005	0.007	-0.081	-0.193	-0.001
6	A	46	ALA	0	0.002	-0.016	7.018	0.499	0.499	0.000	0.000	0.000	0.000
7	A	47	VAL	0	0.018	0.021	9.004	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	48	GLY	0	0.064	0.035	10.824	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	49	ALA	0	-0.071	-0.029	7.697	0.109	0.109	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.010	0.007	9.583	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	51	MET	0	-0.009	0.017	7.886	0.001	0.001	0.000	0.000	0.000	0.000
12	A	52	ARG	1	0.785	0.861	11.591	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	53	LEU	0	-0.001	-0.018	14.236	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	54	PRO	0	-0.011	0.020	14.873	0.032	0.032	0.000	0.000	0.000	0.000
15	A	55	ARG	1	0.802	0.854	16.563	0.018	0.018	0.000	0.000	0.000	0.000
16	A	56	ARG	1	0.789	0.890	19.994	0.124	0.124	0.000	0.000	0.000	0.000
17	A	57	ASN	0	0.001	-0.029	20.868	0.017	0.017	0.000	0.000	0.000	0.000
18	A	58	ILE	0	-0.030	-0.018	23.377	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	59	ALA	0	-0.021	0.008	26.769	0.003	0.003	0.000	0.000	0.000	0.000
20	A	60	SER	0	0.003	-0.016	28.739	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	61	TYR	0	0.009	-0.001	30.997	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.814	0.895	30.241	0.036	0.036	0.000	0.000	0.000	0.000
23	A	63	GLN	0	-0.013	-0.004	31.315	0.007	0.007	0.000	0.000	0.000	0.000
24	A	64	ASP	-1	-0.804	-0.894	33.217	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.022	0.044	34.153	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	66	THR	0	-0.038	-0.040	34.604	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	67	GLU	-1	-0.878	-0.939	35.053	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	68	ILE	0	-0.048	-0.017	32.844	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	70	PRO	0	0.021	0.036	31.494	0.000	0.000	0.000	0.000	0.000	0.000
30	A	71	ASP	-1	-0.808	-0.930	33.048	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	72	LYS	1	0.902	0.960	33.909	0.065	0.065	0.000	0.000	0.000	0.000
32	A	73	HIS	1	0.794	0.890	28.767	0.086	0.086	0.000	0.000	0.000	0.000
33	A	74	GLN	0	0.001	0.000	27.133	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	75	ALA	0	0.012	0.001	25.600	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	76	GLU	-1	-0.730	-0.830	19.334	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.778	-0.859	22.890	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	78	HIS	0	-0.089	-0.074	17.799	0.009	0.009	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.020	0.011	15.157	0.005	0.005	0.000	0.000	0.000	0.000
39	A	80	PRO	0	0.013	0.005	12.881	0.000	0.000	0.000	0.000	0.000	0.000
40	A	81	LEU	0	0.013	0.012	10.186	0.046	0.046	0.000	0.000	0.000	0.000
41	A	82	LYS	1	0.868	0.908	7.396	0.259	0.259	0.000	0.000	0.000	0.000
42	A	83	GLU	-1	-0.729	-0.845	2.402	-2.264	-1.606	0.535	-0.368	-0.825	-0.001
43	A	84	LYS	1	0.815	0.894	3.029	-1.454	-0.119	0.261	-0.700	-0.895	-0.007
44	A	85	ASP	-1	-0.833	-0.906	4.538	0.284	0.304	-0.001	-0.008	-0.011	0.000
45	A	86	ILE	0	-0.041	-0.005	3.846	-0.180	0.000	0.000	-0.032	-0.149	0.000
46	A	87	LEU	0	-0.027	0.000	5.870	0.452	0.452	0.000	0.000	0.000	0.000
47	A	88	PHE	0	0.016	-0.017	2.377	-0.614	0.270	1.569	-1.073	-1.380	-0.011
48	A	89	LEU	0	-0.063	-0.022	7.665	0.052	0.052	0.000	0.000	0.000	0.000
49	A	90	ASP	-1	-0.828	-0.909	11.312	0.531	0.531	0.000	0.000	0.000	0.000
50	A	91	GLY	0	0.019	0.019	13.849	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	92	THR	0	-0.005	-0.022	17.530	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	93	LEU	0	-0.013	-0.017	18.514	0.009	0.009	0.000	0.000	0.000	0.000
53	A	94	LYS	1	0.821	0.895	20.010	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.773	-0.880	18.838	0.239	0.239	0.000	0.000	0.000	0.000
55	A	96	GLN	0	-0.026	-0.004	14.612	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	97	ALA	0	0.058	0.032	16.699	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	98	ASP	-1	-0.866	-0.915	19.212	0.104	0.104	0.000	0.000	0.000	0.000
58	A	99	LYS	1	0.770	0.874	15.417	-0.341	-0.341	0.000	0.000	0.000	0.000
59	A	100	LEU	0	0.003	0.013	13.625	0.009	0.009	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.918	0.948	17.377	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.870	0.916	19.356	-0.247	-0.247	0.000	0.000	0.000	0.000
62	A	103	LYS	1	0.907	0.941	14.554	-0.285	-0.285	0.000	0.000	0.000	0.000
63	A	104	ILE	0	-0.011	0.017	19.187	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	105	ASN	0	-0.037	-0.035	21.749	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	106	GLU	-1	-0.807	-0.879	19.169	0.226	0.226	0.000	0.000	0.000	0.000
66	A	107	ARG	1	0.784	0.899	21.570	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	108	TYR	0	-0.008	-0.041	23.708	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	109	SER	0	0.027	0.016	27.036	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	110	ASP	-1	-0.870	-0.913	28.884	0.037	0.037	0.000	0.000	0.000	0.000
70	A	111	VAL	0	-0.009	0.019	26.837	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	112	ARG	1	0.952	0.984	29.598	0.005	0.005	0.000	0.000	0.000	0.000
72	A	113	VAL	0	-0.024	-0.006	24.489	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	114	ILE	0	-0.038	-0.010	26.016	0.001	0.001	0.000	0.000	0.000	0.000
74	A	115	THR	0	-0.015	-0.021	23.889	0.001	0.001	0.000	0.000	0.000	0.000
75	A	116	SER	0	0.031	-0.005	22.189	0.002	0.002	0.000	0.000	0.000	0.000
76	A	117	LYS	1	0.887	0.946	24.415	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	118	LYS	1	0.866	0.909	26.660	0.033	0.033	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.811	-0.885	25.369	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	120	GLU	-1	-0.739	-0.867	21.736	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	121	GLU	-1	-0.812	-0.887	26.030	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	122	LYS	1	0.789	0.905	28.176	0.090	0.090	0.000	0.000	0.000	0.000
82	A	123	TYR	0	0.019	-0.004	25.724	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	124	GLN	0	-0.060	-0.037	28.545	0.007	0.007	0.000	0.000	0.000	0.000
84	A	125	TYR	0	-0.025	-0.012	23.021	0.003	0.003	0.000	0.000	0.000	0.000
85	A	126	GLN	0	-0.049	-0.022	25.642	0.005	0.005	0.000	0.000	0.000	0.000
86	A	127	PHE	0	-0.037	-0.018	21.937	0.016	0.016	0.000	0.000	0.000	0.000
87	A	128	VAL	0	0.002	0.017	18.802	0.009	0.009	0.000	0.000	0.000	0.000
88	A	129	ARG	1	0.817	0.897	18.419	0.028	0.028	0.000	0.000	0.000	0.000
89	A	130	ALA	0	0.026	0.014	17.555	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	131	GLY	0	0.029	0.020	17.916	0.005	0.005	0.000	0.000	0.000	0.000
91	A	132	TYR	0	-0.048	-0.046	18.216	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	133	VAL	0	-0.031	-0.012	18.725	0.018	0.018	0.000	0.000	0.000	0.000
93	A	134	PHE	0	0.023	0.005	20.351	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	135	THR	0	0.000	-0.017	22.887	0.009	0.009	0.000	0.000	0.000	0.000
95	A	136	ARG	1	0.865	0.912	25.380	0.042	0.042	0.000	0.000	0.000	0.000
96	A	137	ALA	0	-0.021	0.001	26.830	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.844	-0.944	28.838	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	139	GLY	0	-0.011	-0.001	32.590	0.005	0.005	0.000	0.000	0.000	0.000
99	A	140	LYS	1	0.789	0.887	29.313	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	141	ASP	-1	-0.770	-0.875	31.081	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	142	ASN	0	-0.058	-0.037	27.888	0.003	0.003	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.845	-0.892	21.548	0.018	0.018	0.000	0.000	0.000	0.000
103	A	144	LYS	1	0.800	0.873	26.210	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	145	GLU	-1	-0.913	-0.940	23.997	0.037	0.037	0.000	0.000	0.000	0.000
105	A	146	LYS	1	0.935	0.937	28.487	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	147	THR	0	-0.065	-0.046	32.162	0.003	0.003	0.000	0.000	0.000	0.000
107	A	148	SER	0	0.028	0.026	35.003	0.000	0.000	0.000	0.000	0.000	0.000
108	A	149	ASP	-1	-0.856	-0.896	36.720	0.007	0.007	0.000	0.000	0.000	0.000
109	A	150	GLY	0	0.043	0.011	36.468	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	151	LYS	1	0.801	0.891	33.753	0.023	0.023	0.000	0.000	0.000	0.000
111	A	152	GLU	-1	-0.861	-0.940	30.628	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	153	PHE	0	0.064	0.047	26.438	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	154	VAL	0	-0.010	0.001	23.515	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	155	ASN	0	-0.026	-0.019	26.019	0.005	0.005	0.000	0.000	0.000	0.000
115	A	156	ARG	1	0.810	0.879	19.380	0.048	0.048	0.000	0.000	0.000	0.000
116	A	157	PHE	0	0.041	0.013	24.060	0.009	0.009	0.000	0.000	0.000	0.000
117	A	158	SER	0	0.056	0.047	24.102	0.002	0.002	0.000	0.000	0.000	0.000
118	A	159	TYR	0	0.019	0.019	24.201	0.006	0.006	0.000	0.000	0.000	0.000
119	A	160	ASP	-1	-0.738	-0.846	19.522	0.014	0.014	0.000	0.000	0.000	0.000
120	A	161	GLY	0	-0.004	-0.003	19.538	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	162	PHE	0	-0.011	0.000	13.597	0.006	0.006	0.000	0.000	0.000	0.000
122	A	163	VAL	0	-0.011	0.006	14.462	0.012	0.012	0.000	0.000	0.000	0.000
123	A	164	TYR	0	-0.034	-0.031	13.441	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	165	TYR	0	0.017	0.008	9.506	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	166	SER	0	-0.010	-0.031	13.408	0.033	0.033	0.000	0.000	0.000	0.000
126	A	167	GLY	0	0.037	0.019	15.480	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	168	GLU	-1	-0.832	-0.923	16.804	0.156	0.156	0.000	0.000	0.000	0.000
128	A	169	ARG	1	0.827	0.877	19.284	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	170	PRO	0	0.038	0.028	16.366	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	171	SER	0	0.000	-0.013	18.508	0.014	0.014	0.000	0.000	0.000	0.000
131	A	172	GLN	0	-0.060	-0.039	18.884	0.003	0.003	0.000	0.000	0.000	0.000
132	A	173	SER	0	-0.037	-0.019	22.335	0.005	0.005	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.004	-0.003	20.134	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	175	PRO	0	-0.001	0.011	24.723	0.007	0.007	0.000	0.000	0.000	0.000
135	A	176	SER	0	0.007	0.002	26.031	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	177	ALA	0	-0.044	-0.027	27.986	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	178	GLY	0	0.015	0.014	29.721	0.004	0.004	0.000	0.000	0.000	0.000
138	A	179	THR	0	-0.033	-0.025	28.560	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	180	VAL	0	-0.019	-0.003	27.008	0.009	0.009	0.000	0.000	0.000	0.000
140	A	181	GLN	0	0.009	0.013	27.392	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	182	TYR	0	0.000	-0.031	23.940	0.005	0.005	0.000	0.000	0.000	0.000
142	A	183	SER	0	0.004	0.002	26.137	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	184	GLY	0	-0.005	-0.004	24.161	0.012	0.012	0.000	0.000	0.000	0.000
144	A	185	ASN	0	-0.062	-0.007	21.656	0.010	0.010	0.000	0.000	0.000	0.000
145	A	186	TRP	0	-0.040	-0.033	18.155	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	187	GLN	0	-0.020	0.026	18.173	0.026	0.026	0.000	0.000	0.000	0.000
147	A	188	TYR	0	-0.009	-0.024	16.355	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	189	MET	0	-0.007	0.024	14.223	0.060	0.060	0.000	0.000	0.000	0.000
149	A	190	THR	0	0.007	0.002	15.125	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	191	ASP	-1	-0.766	-0.874	15.819	-0.285	-0.285	0.000	0.000	0.000	0.000
151	A	192	ALA	0	-0.021	0.026	16.700	0.022	0.022	0.000	0.000	0.000	0.000
152	A	193	LYS	1	0.902	0.929	19.701	0.224	0.224	0.000	0.000	0.000	0.000
153	A	194	ARG	1	0.825	0.916	22.145	0.092	0.092	0.000	0.000	0.000	0.000
154	A	195	HIS	0	-0.006	-0.003	25.387	0.006	0.006	0.000	0.000	0.000	0.000
155	A	196	ARG	1	0.759	0.853	19.971	0.210	0.210	0.000	0.000	0.000	0.000
156	A	197	THR	0	0.045	0.025	26.130	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	198	GLY	0	0.033	0.025	29.603	0.005	0.005	0.000	0.000	0.000	0.000
158	A	199	LYS	1	0.918	0.941	32.927	0.087	0.087	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.011	0.010	31.588	0.005	0.005	0.000	0.000	0.000	0.000
160	A	201	VAL	0	0.002	-0.003	30.539	0.004	0.004	0.000	0.000	0.000	0.000
161	A	202	SER	0	-0.014	-0.009	31.136	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	203	SER	0	-0.006	-0.030	26.938	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	204	THR	0	-0.017	-0.002	29.364	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	205	ASP	-1	-0.843	-0.906	32.334	-0.090	-0.090	0.000	0.000	0.000	0.000
165	A	206	LEU	0	-0.040	-0.020	26.911	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	207	GLY	0	0.020	0.015	28.170	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	208	TYR	0	-0.025	-0.001	23.869	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	209	THR	0	-0.050	-0.051	28.136	0.009	0.009	0.000	0.000	0.000	0.000
169	A	210	THR	0	0.043	0.001	28.225	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	211	TYR	0	0.031	0.022	27.074	0.004	0.004	0.000	0.000	0.000	0.000
171	A	212	TYR	0	-0.012	0.000	22.786	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.039	0.027	22.189	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	214	ASN	0	0.003	0.021	22.860	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	215	GLU	-1	-0.811	-0.924	22.979	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	216	ILE	0	-0.044	-0.017	20.983	0.008	0.008	0.000	0.000	0.000	0.000
176	A	217	GLY	0	0.033	0.031	18.426	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	218	ALA	0	0.012	-0.003	19.398	0.025	0.025	0.000	0.000	0.000	0.000
178	A	219	THR	0	-0.019	-0.031	18.941	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	220	SER	0	0.024	-0.013	20.643	0.007	0.007	0.000	0.000	0.000	0.000
180	A	221	TYR	0	0.010	-0.009	19.509	0.008	0.008	0.000	0.000	0.000	0.000
181	A	222	GLU	-1	-0.802	-0.859	24.342	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	223	ALA	0	-0.001	0.010	25.356	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	ARG	1	0.859	0.916	27.060	0.085	0.085	0.000	0.000	0.000	0.000
184	A	225	ASP	-1	-0.800	-0.864	29.225	-0.130	-0.130	0.000	0.000	0.000	0.000
185	A	226	ALA	0	0.015	-0.002	29.120	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	227	ASP	-1	-0.793	-0.880	31.228	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	228	ASP	-1	-0.866	-0.936	32.006	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	229	ARG	1	0.708	0.835	32.924	0.076	0.076	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.850	-0.922	28.735	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	231	LYS	1	0.947	0.998	27.247	0.083	0.083	0.000	0.000	0.000	0.000
191	A	232	HIS	0	0.018	0.005	23.360	0.000	0.000	0.000	0.000	0.000	0.000
192	A	233	PRO	0	0.028	0.027	24.261	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	234	ALA	0	-0.035	-0.022	22.233	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	235	GLU	-1	-0.811	-0.892	24.197	-0.112	-0.112	0.000	0.000	0.000	0.000
195	A	236	TYR	0	-0.018	-0.038	19.800	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.020	0.002	24.884	0.026	0.026	0.000	0.000	0.000	0.000
197	A	238	VAL	0	-0.007	-0.001	22.204	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	239	ASP	-1	-0.772	-0.859	24.157	-0.123	-0.123	0.000	0.000	0.000	0.000
199	A	240	PHE	0	0.058	0.005	22.593	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.848	-0.897	25.857	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	242	ASN	0	-0.107	-0.091	26.285	0.007	0.007	0.000	0.000	0.000	0.000
202	A	243	LYS	1	0.825	0.929	21.659	0.089	0.089	0.000	0.000	0.000	0.000
203	A	244	THR	0	0.004	0.005	20.748	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	245	LEU	0	0.009	0.010	18.350	0.024	0.024	0.000	0.000	0.000	0.000
205	A	246	ASN	0	-0.002	-0.002	20.680	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	247	GLY	0	0.027	0.004	22.800	0.023	0.023	0.000	0.000	0.000	0.000
207	A	248	LYS	1	0.797	0.885	23.292	0.193	0.193	0.000	0.000	0.000	0.000
208	A	249	LEU	0	0.021	0.024	17.944	0.018	0.018	0.000	0.000	0.000	0.000
209	A	250	ILE	0	0.017	0.005	22.509	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	LYS	1	0.832	0.903	25.193	0.154	0.154	0.000	0.000	0.000	0.000
211	A	252	ASN	0	-0.045	-0.033	27.066	0.002	0.002	0.000	0.000	0.000	0.000
212	A	253	GLN	0	0.016	0.000	30.733	0.000	0.000	0.000	0.000	0.000	0.000
213	A	254	TYR	0	-0.007	-0.003	32.355	0.005	0.005	0.000	0.000	0.000	0.000
214	A	255	VAL	0	-0.058	-0.034	35.020	0.000	0.000	0.000	0.000	0.000	0.000
215	A	256	GLN	0	-0.024	-0.016	38.484	0.005	0.005	0.000	0.000	0.000	0.000
216	A	257	ASN	0	0.000	-0.007	36.482	0.005	0.005	0.000	0.000	0.000	0.000
217	A	258	LYN	0	-0.007	-0.012	37.055	0.003	0.003	0.000	0.000	0.000	0.000
218	A	259	SER	0	0.029	0.028	42.372	0.003	0.003	0.000	0.000	0.000	0.000
219	A	260	ASN	0	-0.021	-0.008	42.534	0.000	0.000	0.000	0.000	0.000	0.000
220	A	261	PRO	0	0.049	0.020	40.538	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	262	ASN	0	-0.007	0.007	39.627	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	263	GLU	-1	-0.832	-0.911	40.379	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	264	PRO	0	-0.010	0.000	39.452	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.922	0.955	32.238	0.092	0.092	0.000	0.000	0.000	0.000
225	A	266	LYS	1	0.931	0.966	34.867	0.083	0.083	0.000	0.000	0.000	0.000
226	A	267	PRO	0	0.014	0.024	30.792	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	268	LEU	0	-0.010	0.006	27.572	0.004	0.004	0.000	0.000	0.000	0.000
228	A	269	THR	0	0.012	-0.014	24.586	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	270	ILE	0	-0.075	-0.010	21.131	0.004	0.004	0.000	0.000	0.000	0.000
230	A	271	TYR	0	0.015	-0.009	16.993	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	272	ASP	-1	-0.772	-0.856	21.162	-0.219	-0.219	0.000	0.000	0.000	0.000
232	A	273	ILE	0	-0.046	-0.023	17.478	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	274	THR	0	0.014	0.009	18.488	0.038	0.038	0.000	0.000	0.000	0.000
234	A	275	ALA	0	-0.006	-0.008	15.773	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	276	THR	0	0.032	0.027	15.747	0.046	0.046	0.000	0.000	0.000	0.000
236	A	277	LEU	0	-0.045	-0.038	16.021	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	278	ASP	-1	-0.887	-0.936	13.297	-0.218	-0.218	0.000	0.000	0.000	0.000
238	A	279	GLY	0	0.017	0.008	15.450	0.015	0.015	0.000	0.000	0.000	0.000
239	A	280	ASN	0	-0.042	-0.030	15.939	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	281	ARG	1	0.815	0.882	9.264	0.482	0.482	0.000	0.000	0.000	0.000
241	A	282	PHE	0	0.002	0.001	13.416	0.024	0.024	0.000	0.000	0.000	0.000
242	A	283	THR	0	-0.016	-0.018	9.754	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	284	GLY	0	-0.010	-0.022	12.274	0.119	0.119	0.000	0.000	0.000	0.000
244	A	285	SER	0	-0.003	0.008	12.787	-0.162	-0.162	0.000	0.000	0.000	0.000
245	A	286	ALA	0	0.014	0.024	15.088	0.073	0.073	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.786	0.873	16.750	0.423	0.423	0.000	0.000	0.000	0.000
247	A	288	VAL	0	-0.020	-0.002	19.361	0.029	0.029	0.000	0.000	0.000	0.000
248	A	289	SER	0	-0.019	-0.024	21.456	0.009	0.009	0.000	0.000	0.000	0.000
249	A	290	THR	0	0.054	0.017	25.027	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.771	-0.869	28.137	-0.187	-0.187	0.000	0.000	0.000	0.000
251	A	292	VAL	0	-0.036	-0.006	24.225	0.012	0.012	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.855	0.928	21.960	0.321	0.321	0.000	0.000	0.000	0.000
253	A	294	THR	0	-0.050	-0.034	27.211	0.010	0.010	0.000	0.000	0.000	0.000
254	A	295	GLN	0	-0.024	-0.008	30.728	0.007	0.007	0.000	0.000	0.000	0.000
255	A	296	HIS	1	0.804	0.892	28.669	0.160	0.160	0.000	0.000	0.000	0.000
256	A	297	ALA	0	0.054	0.023	28.559	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	298	ASP	-1	-0.880	-0.950	28.686	-0.139	-0.139	0.000	0.000	0.000	0.000
258	A	299	LYS	1	0.820	0.888	28.735	0.141	0.141	0.000	0.000	0.000	0.000
259	A	300	GLU	-1	-0.797	-0.885	25.539	-0.164	-0.164	0.000	0.000	0.000	0.000
260	A	301	TYR	0	0.003	0.027	23.850	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	302	LEU	0	-0.026	-0.004	23.287	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	303	PHE	0	-0.057	-0.021	20.684	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	304	PHE	0	-0.001	-0.009	18.873	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	305	HIS	1	0.910	0.948	18.045	0.354	0.354	0.000	0.000	0.000	0.000
265	A	306	THR	0	-0.089	-0.058	15.746	0.027	0.027	0.000	0.000	0.000	0.000
266	A	307	ASP	-1	-0.782	-0.884	16.878	-0.411	-0.411	0.000	0.000	0.000	0.000
267	A	308	ALA	0	0.014	-0.006	12.140	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	309	ASP	-1	-0.793	-0.888	13.258	-0.587	-0.587	0.000	0.000	0.000	0.000
269	A	310	GLN	0	0.004	-0.002	11.067	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	311	ARG	1	0.800	0.902	7.171	1.202	1.202	0.000	0.000	0.000	0.000
271	A	312	LEU	0	-0.017	-0.004	9.581	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	313	GLU	-1	-0.789	-0.860	6.879	-1.239	-1.239	0.000	0.000	0.000	0.000
273	A	314	GLY	0	0.015	-0.006	10.346	0.052	0.052	0.000	0.000	0.000	0.000
274	A	315	GLY	0	-0.007	0.010	12.909	0.006	0.006	0.000	0.000	0.000	0.000
275	A	316	PHE	0	0.004	0.008	15.349	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	317	PHE	0	-0.029	-0.014	14.287	0.033	0.033	0.000	0.000	0.000	0.000
277	A	318	GLY	0	0.030	0.021	20.436	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.850	-0.878	23.701	0.041	0.041	0.000	0.000	0.000	0.000
279	A	320	ASN	0	-0.007	-0.002	25.033	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	321	GLY	0	0.073	0.043	22.877	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	322	GLU	-1	-0.807	-0.892	23.757	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	323	GLU	-1	-0.743	-0.880	22.342	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	324	LEU	0	-0.025	0.004	19.013	0.002	0.002	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.012	-0.011	16.106	0.010	0.010	0.000	0.000	0.000	0.000
285	A	326	GLY	0	0.035	0.015	12.658	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	327	ARG	1	0.788	0.888	5.400	1.945	1.945	0.000	0.000	0.000	0.000
287	A	328	PHE	0	0.021	0.006	10.514	-0.071	-0.071	0.000	0.000	0.000	0.000
288	A	329	ILE	0	-0.022	-0.009	6.462	0.070	0.070	0.000	0.000	0.000	0.000
289	A	330	SER	0	0.018	-0.007	9.941	-0.097	-0.097	0.000	0.000	0.000	0.000
290	A	331	ASN	0	-0.029	-0.041	10.872	-0.203	-0.203	0.000	0.000	0.000	0.000
291	A	332	ASP	-1	-0.740	-0.797	12.339	-0.512	-0.512	0.000	0.000	0.000	0.000
292	A	333	ASN	0	-0.052	-0.040	7.835	-0.059	-0.059	0.000	0.000	0.000	0.000
293	A	334	SER	0	-0.045	-0.051	11.270	0.080	0.080	0.000	0.000	0.000	0.000
294	A	335	VAL	0	0.026	0.013	13.589	0.072	0.072	0.000	0.000	0.000	0.000
295	A	336	PHE	0	0.004	0.003	8.197	-0.112	-0.112	0.000	0.000	0.000	0.000
296	A	337	GLY	0	0.007	0.000	12.248	0.120	0.120	0.000	0.000	0.000	0.000
297	A	338	VAL	0	-0.058	-0.022	12.434	-0.096	-0.096	0.000	0.000	0.000	0.000
298	A	339	PHE	0	0.006	-0.007	14.161	0.052	0.052	0.000	0.000	0.000	0.000
299	A	340	ALA	0	0.036	0.015	16.867	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	341	GLY	0	0.013	0.014	19.616	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	342	LYS	1	0.842	0.925	22.886	0.052	0.052	0.000	0.000	0.000	0.000
302	A	343	GLN	0	-0.021	-0.015	25.773	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	344	LYS	1	0.772	0.872	28.244	0.127	0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:PRO)