FMO DATABASE

FMODB ID: N9QJQ

Calculation Name: 5L2Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L2Q

Chain ID: C

ChEMBL ID:

UniProt ID: Q8N2I9

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptHSide
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	291
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4175361.928086
FMO2-HF: Nuclear repulsion	4058336.231211
FMO2-HF: Total energy	-117025.696875
FMO2-MP2: Total energy	-117364.848302

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(C:37:LEU)

Summations of interaction energy for fragment #1(C:37: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.
-11.658	-3.675	1.053	-3.877	-5.158	-0.002

Interaction energy analysis for fragmet #1(C:37:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	C	39	PRO	0	0.011	0.001	3.618	-2.221	1.538	-0.021	-2.072	-1.666	0.007
4	C	40	ARG	1	0.904	0.929	2.823	-1.440	-0.244	0.380	-0.395	-1.181	-0.002
5	C	41	LEU	0	0.029	0.028	7.599	-0.034	-0.034	0.000	0.000	0.000	0.000
6	C	42	GLY	0	-0.004	-0.006	10.064	0.159	0.159	0.000	0.000	0.000	0.000
7	C	43	ASN	0	-0.006	-0.018	12.398	-0.024	-0.024	0.000	0.000	0.000	0.000
8	C	44	SER	0	0.018	0.016	11.553	-0.011	-0.011	0.000	0.000	0.000	0.000
9	C	45	PRO	0	-0.029	0.003	13.619	-0.025	-0.025	0.000	0.000	0.000	0.000
10	C	46	VAL	0	0.007	0.005	15.439	-0.026	-0.026	0.000	0.000	0.000	0.000
11	C	47	PRO	0	0.043	0.014	13.771	0.054	0.054	0.000	0.000	0.000	0.000
12	C	48	SER	0	-0.025	-0.007	11.870	0.044	0.044	0.000	0.000	0.000	0.000
13	C	49	ILE	0	-0.062	-0.033	10.412	0.159	0.159	0.000	0.000	0.000	0.000
14	C	50	VAL	0	-0.002	-0.005	6.377	-0.156	-0.156	0.000	0.000	0.000	0.000
15	C	51	GLN	0	0.018	0.000	7.038	0.535	0.535	0.000	0.000	0.000	0.000
16	C	52	CYS	0	-0.100	-0.042	2.699	-0.891	0.015	0.255	-0.279	-0.882	0.001
17	C	53	LEU	0	0.060	0.059	3.930	0.087	0.373	0.001	-0.063	-0.224	0.000
18	C	54	ALA	0	-0.030	-0.017	2.877	-3.443	-1.832	0.437	-1.027	-1.021	-0.008
19	C	55	ARG	1	0.904	0.960	4.103	0.317	0.450	0.002	-0.035	-0.100	0.000
20	C	56	LYS	1	0.806	0.891	6.364	-0.990	-0.990	0.000	0.000	0.000	0.000
21	C	57	ASP	-1	-0.785	-0.894	8.708	0.605	0.605	0.000	0.000	0.000	0.000
22	C	58	GLY	0	0.022	0.017	11.755	-0.099	-0.099	0.000	0.000	0.000	0.000
23	C	59	THR	0	-0.022	0.008	13.134	-0.020	-0.020	0.000	0.000	0.000	0.000
24	C	60	ASP	-1	-0.795	-0.875	12.612	-0.358	-0.358	0.000	0.000	0.000	0.000
25	C	61	ASP	-1	-0.789	-0.902	10.637	-0.340	-0.340	0.000	0.000	0.000	0.000
26	C	62	PHE	0	-0.092	-0.047	7.431	0.065	0.065	0.000	0.000	0.000	0.000
27	C	63	TYR	0	-0.035	-0.044	7.820	0.111	0.111	0.000	0.000	0.000	0.000
28	C	64	GLN	0	0.057	-0.023	6.711	-0.372	-0.372	0.000	0.000	0.000	0.000
29	C	65	LEU	0	-0.015	-0.003	4.814	0.184	0.184	0.000	0.000	0.000	0.000
30	C	66	LYS	1	0.820	0.914	7.129	-0.437	-0.437	0.000	0.000	0.000	0.000
31	C	67	ILE	0	-0.027	-0.013	4.966	0.112	0.112	0.000	0.000	0.000	0.000
32	C	68	LEU	0	0.017	0.015	7.998	-0.311	-0.311	0.000	0.000	0.000	0.000
33	C	69	THR	0	-0.052	-0.030	7.283	0.096	0.096	0.000	0.000	0.000	0.000
34	C	70	LEU	0	0.003	0.013	10.349	-0.171	-0.171	0.000	0.000	0.000	0.000
35	C	79	GLU	-1	-0.929	-0.973	26.586	0.183	0.183	0.000	0.000	0.000	0.000
36	C	80	SER	0	0.012	0.009	21.480	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	81	GLN	0	0.025	-0.009	22.721	0.027	0.027	0.000	0.000	0.000	0.000
38	C	82	GLU	-1	-0.887	-0.917	18.512	0.245	0.245	0.000	0.000	0.000	0.000
39	C	83	GLU	-1	-0.709	-0.893	15.458	0.522	0.522	0.000	0.000	0.000	0.000
40	C	84	ARG	1	0.906	0.970	18.825	-0.238	-0.238	0.000	0.000	0.000	0.000
41	C	85	GLN	0	0.027	0.011	20.380	0.018	0.018	0.000	0.000	0.000	0.000
42	C	86	GLY	0	0.060	0.022	16.688	0.007	0.007	0.000	0.000	0.000	0.000
43	C	87	LYS	1	0.818	0.897	15.279	-0.506	-0.506	0.000	0.000	0.000	0.000
44	C	88	MET	0	-0.008	-0.006	18.439	0.014	0.014	0.000	0.000	0.000	0.000
45	C	89	LEU	0	-0.038	0.029	17.174	-0.013	-0.013	0.000	0.000	0.000	0.000
46	C	90	LEU	0	0.064	0.011	12.208	-0.014	-0.014	0.000	0.000	0.000	0.000
47	C	91	HIS	0	-0.054	-0.018	16.803	0.002	0.002	0.000	0.000	0.000	0.000
48	C	92	THR	0	-0.027	-0.024	20.205	-0.028	-0.028	0.000	0.000	0.000	0.000
49	C	93	GLU	-1	-0.731	-0.855	15.954	0.424	0.424	0.000	0.000	0.000	0.000
50	C	94	TYR	0	0.037	0.010	16.963	-0.011	-0.011	0.000	0.000	0.000	0.000
51	C	95	SER	0	-0.004	0.000	18.784	-0.021	-0.021	0.000	0.000	0.000	0.000
52	C	96	LEU	0	-0.032	-0.014	22.245	-0.025	-0.025	0.000	0.000	0.000	0.000
53	C	97	LEU	0	-0.010	-0.012	16.654	-0.013	-0.013	0.000	0.000	0.000	0.000
54	C	98	SER	0	-0.010	0.009	20.694	0.006	0.006	0.000	0.000	0.000	0.000
55	C	99	LEU	0	-0.012	0.010	22.144	-0.019	-0.019	0.000	0.000	0.000	0.000
56	C	100	LEU	0	-0.064	-0.025	22.919	-0.033	-0.033	0.000	0.000	0.000	0.000
57	C	101	HIS	0	0.039	0.026	19.017	-0.029	-0.029	0.000	0.000	0.000	0.000
58	C	102	THR	0	-0.042	-0.019	22.877	-0.008	-0.008	0.000	0.000	0.000	0.000
59	C	103	GLN	0	-0.039	-0.008	24.813	-0.014	-0.014	0.000	0.000	0.000	0.000
60	C	104	ASP	-1	-0.781	-0.885	24.215	0.087	0.087	0.000	0.000	0.000	0.000
61	C	105	GLY	0	0.068	0.040	23.874	0.001	0.001	0.000	0.000	0.000	0.000
62	C	106	VAL	0	-0.022	-0.029	21.419	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	107	VAL	0	-0.018	0.007	15.241	0.002	0.002	0.000	0.000	0.000	0.000
64	C	108	HIS	1	0.844	0.910	17.313	-0.208	-0.208	0.000	0.000	0.000	0.000
65	C	109	HIS	0	0.006	-0.013	14.907	0.073	0.073	0.000	0.000	0.000	0.000
66	C	110	HIS	0	0.004	-0.018	12.677	0.034	0.034	0.000	0.000	0.000	0.000
67	C	111	GLY	0	0.018	0.014	15.699	-0.012	-0.012	0.000	0.000	0.000	0.000
68	C	112	LEU	0	-0.048	-0.026	14.082	0.054	0.054	0.000	0.000	0.000	0.000
69	C	113	PHE	0	0.009	0.013	7.823	-0.088	-0.088	0.000	0.000	0.000	0.000
70	C	114	GLN	0	0.042	0.011	12.337	0.051	0.051	0.000	0.000	0.000	0.000
71	C	115	ASP	-1	-0.793	-0.859	9.184	1.614	1.614	0.000	0.000	0.000	0.000
72	C	116	ARG	1	0.891	0.899	12.774	-0.568	-0.568	0.000	0.000	0.000	0.000
73	C	117	THR	0	0.023	0.019	8.230	0.035	0.035	0.000	0.000	0.000	0.000
74	C	118	CYS	0	-0.016	0.022	11.349	-0.047	-0.047	0.000	0.000	0.000	0.000
75	C	119	GLU	-1	-0.909	-0.934	11.199	0.179	0.179	0.000	0.000	0.000	0.000
76	C	120	ILE	0	0.051	0.023	13.424	0.019	0.019	0.000	0.000	0.000	0.000
77	C	121	VAL	0	-0.018	-0.018	14.570	0.005	0.005	0.000	0.000	0.000	0.000
78	C	122	GLU	-1	-0.885	-0.943	17.042	0.009	0.009	0.000	0.000	0.000	0.000
79	C	123	ASP	-1	-0.859	-0.913	20.237	0.145	0.145	0.000	0.000	0.000	0.000
80	C	124	THR	0	-0.001	-0.007	22.517	-0.007	-0.007	0.000	0.000	0.000	0.000
81	C	125	GLU	-1	-0.933	-0.946	25.611	0.046	0.046	0.000	0.000	0.000	0.000
82	C	126	SER	0	0.024	0.000	28.151	0.004	0.004	0.000	0.000	0.000	0.000
83	C	127	SER	0	-0.024	-0.016	24.198	0.000	0.000	0.000	0.000	0.000	0.000
84	C	128	ARG	1	0.952	0.969	23.888	-0.035	-0.035	0.000	0.000	0.000	0.000
85	C	129	MET	0	0.021	0.036	18.585	0.003	0.003	0.000	0.000	0.000	0.000
86	C	130	VAL	0	0.038	0.031	21.049	0.006	0.006	0.000	0.000	0.000	0.000
87	C	131	LYS	1	0.876	0.925	14.176	-0.253	-0.253	0.000	0.000	0.000	0.000
88	C	132	LYS	1	0.877	0.931	16.690	-0.141	-0.141	0.000	0.000	0.000	0.000
89	C	133	MET	0	-0.019	-0.049	15.458	0.026	0.026	0.000	0.000	0.000	0.000
90	C	134	LYS	1	0.896	0.924	10.884	-0.345	-0.345	0.000	0.000	0.000	0.000
91	C	135	LYS	1	0.868	0.932	11.053	-0.440	-0.440	0.000	0.000	0.000	0.000
92	C	136	ARG	1	0.914	0.953	4.136	-2.629	-2.537	-0.001	-0.006	-0.084	0.000
93	C	137	ILE	0	-0.062	-0.026	10.820	-0.049	-0.049	0.000	0.000	0.000	0.000
94	C	138	CYS	0	-0.044	-0.011	7.774	0.164	0.164	0.000	0.000	0.000	0.000
95	C	139	LEU	0	0.031	0.014	10.145	-0.218	-0.218	0.000	0.000	0.000	0.000
96	C	140	VAL	0	-0.008	0.007	9.295	0.152	0.152	0.000	0.000	0.000	0.000
97	C	141	LEU	0	-0.004	-0.012	10.121	-0.181	-0.181	0.000	0.000	0.000	0.000
98	C	142	ASP	-1	-0.743	-0.864	10.969	0.315	0.315	0.000	0.000	0.000	0.000
99	C	143	CYS	0	-0.049	-0.014	10.442	0.034	0.034	0.000	0.000	0.000	0.000
100	C	144	LEU	0	-0.029	-0.014	12.110	-0.035	-0.035	0.000	0.000	0.000	0.000
101	C	145	CYS	0	-0.002	-0.017	11.982	0.015	0.015	0.000	0.000	0.000	0.000
102	C	146	ALA	0	0.008	0.028	13.821	-0.034	-0.034	0.000	0.000	0.000	0.000
103	C	147	HIS	0	-0.036	-0.025	8.745	0.109	0.109	0.000	0.000	0.000	0.000
104	C	148	ASP	-1	-0.878	-0.941	12.498	-1.008	-1.008	0.000	0.000	0.000	0.000
105	C	149	PHE	0	-0.048	-0.014	10.854	-0.028	-0.028	0.000	0.000	0.000	0.000
106	C	150	SER	0	-0.052	-0.037	12.926	0.089	0.089	0.000	0.000	0.000	0.000
107	C	151	ASP	-1	-0.860	-0.932	14.962	-0.300	-0.300	0.000	0.000	0.000	0.000
108	C	152	LYS	1	0.819	0.913	13.962	0.317	0.317	0.000	0.000	0.000	0.000
109	C	153	THR	0	-0.007	-0.019	14.045	0.020	0.020	0.000	0.000	0.000	0.000
110	C	154	ALA	0	0.039	0.024	16.909	-0.004	-0.004	0.000	0.000	0.000	0.000
111	C	155	ASP	-1	-0.866	-0.929	18.948	-0.106	-0.106	0.000	0.000	0.000	0.000
112	C	156	LEU	0	-0.013	-0.002	17.494	0.032	0.032	0.000	0.000	0.000	0.000
113	C	157	ILE	0	-0.079	-0.046	18.692	-0.042	-0.042	0.000	0.000	0.000	0.000
114	C	158	ASN	0	0.016	0.002	18.108	0.024	0.024	0.000	0.000	0.000	0.000
115	C	159	LEU	0	0.072	0.024	20.199	-0.015	-0.015	0.000	0.000	0.000	0.000
116	C	160	GLN	0	0.043	0.027	22.650	-0.019	-0.019	0.000	0.000	0.000	0.000
117	C	161	HIS	0	-0.043	-0.049	18.920	-0.027	-0.027	0.000	0.000	0.000	0.000
118	C	162	TYR	0	-0.085	-0.068	23.481	-0.017	-0.017	0.000	0.000	0.000	0.000
119	C	163	VAL	0	0.018	0.007	25.717	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	164	ILE	0	-0.037	-0.003	24.123	0.000	0.000	0.000	0.000	0.000	0.000
121	C	165	LYS	1	0.870	0.936	22.235	0.154	0.154	0.000	0.000	0.000	0.000
122	C	166	GLU	-1	-0.835	-0.916	28.491	-0.063	-0.063	0.000	0.000	0.000	0.000
123	C	167	LYS	1	0.801	0.932	31.843	0.043	0.043	0.000	0.000	0.000	0.000
124	C	168	ARG	1	0.794	0.912	33.771	0.047	0.047	0.000	0.000	0.000	0.000
125	C	169	LEU	0	0.054	0.035	30.651	-0.005	-0.005	0.000	0.000	0.000	0.000
126	C	170	SER	0	0.020	0.006	35.289	0.007	0.007	0.000	0.000	0.000	0.000
127	C	171	GLU	-1	-0.795	-0.900	36.996	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	172	ARG	1	0.901	0.966	38.580	0.016	0.016	0.000	0.000	0.000	0.000
129	C	173	GLU	-1	-0.863	-0.930	31.937	-0.046	-0.046	0.000	0.000	0.000	0.000
130	C	174	THR	0	0.002	-0.004	33.459	0.001	0.001	0.000	0.000	0.000	0.000
131	C	175	VAL	0	0.013	0.014	33.894	0.005	0.005	0.000	0.000	0.000	0.000
132	C	176	VAL	0	-0.004	0.009	32.861	0.005	0.005	0.000	0.000	0.000	0.000
133	C	177	ILE	0	0.035	0.019	28.554	0.005	0.005	0.000	0.000	0.000	0.000
134	C	178	PHE	0	-0.019	-0.027	30.713	0.009	0.009	0.000	0.000	0.000	0.000
135	C	179	TYR	0	0.000	-0.005	32.486	0.008	0.008	0.000	0.000	0.000	0.000
136	C	180	ASP	-1	-0.760	-0.881	28.184	0.044	0.044	0.000	0.000	0.000	0.000
137	C	181	VAL	0	-0.018	-0.026	27.452	0.010	0.010	0.000	0.000	0.000	0.000
138	C	182	VAL	0	-0.031	-0.012	29.527	0.012	0.012	0.000	0.000	0.000	0.000
139	C	183	ARG	1	0.816	0.875	28.168	-0.053	-0.053	0.000	0.000	0.000	0.000
140	C	184	VAL	0	-0.041	-0.002	25.858	0.007	0.007	0.000	0.000	0.000	0.000
141	C	185	VAL	0	-0.014	-0.021	28.764	0.014	0.014	0.000	0.000	0.000	0.000
142	C	186	GLU	-1	-0.882	-0.950	30.422	0.085	0.085	0.000	0.000	0.000	0.000
143	C	187	ALA	0	0.054	0.052	29.947	0.004	0.004	0.000	0.000	0.000	0.000
144	C	188	LEU	0	-0.040	-0.023	25.749	0.010	0.010	0.000	0.000	0.000	0.000
145	C	189	HIS	1	0.834	0.904	29.843	-0.100	-0.100	0.000	0.000	0.000	0.000
146	C	190	GLN	0	-0.022	0.002	33.085	0.004	0.004	0.000	0.000	0.000	0.000
147	C	191	LYS	1	0.884	0.955	28.018	-0.162	-0.162	0.000	0.000	0.000	0.000
148	C	192	ASN	0	0.025	0.017	31.907	0.005	0.005	0.000	0.000	0.000	0.000
149	C	193	ILE	0	-0.022	-0.003	26.568	0.013	0.013	0.000	0.000	0.000	0.000
150	C	194	VAL	0	-0.059	-0.024	29.273	-0.014	-0.014	0.000	0.000	0.000	0.000
151	C	195	HIS	0	-0.021	-0.024	21.977	0.005	0.005	0.000	0.000	0.000	0.000
152	C	196	ARG	1	0.835	0.901	25.498	-0.135	-0.135	0.000	0.000	0.000	0.000
153	C	197	ASP	-1	-0.778	-0.839	22.810	0.133	0.133	0.000	0.000	0.000	0.000
154	C	198	LEU	0	0.023	0.029	24.401	0.002	0.002	0.000	0.000	0.000	0.000
155	C	199	LYS	1	0.828	0.881	21.422	-0.128	-0.128	0.000	0.000	0.000	0.000
156	C	200	LEU	0	0.067	0.042	24.531	0.006	0.006	0.000	0.000	0.000	0.000
157	C	201	GLY	0	-0.015	-0.003	21.500	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	202	ASN	0	-0.068	-0.013	19.753	0.005	0.005	0.000	0.000	0.000	0.000
159	C	203	MET	0	0.011	0.006	21.026	0.016	0.016	0.000	0.000	0.000	0.000
160	C	204	VAL	0	-0.012	0.010	17.162	-0.021	-0.021	0.000	0.000	0.000	0.000
161	C	205	LEU	0	-0.005	0.010	20.565	0.012	0.012	0.000	0.000	0.000	0.000
162	C	206	ASN	0	0.041	0.018	22.107	-0.024	-0.024	0.000	0.000	0.000	0.000
163	C	207	LYS	1	0.947	0.974	21.838	0.161	0.161	0.000	0.000	0.000	0.000
164	C	208	ARG	1	0.885	0.946	23.189	0.124	0.124	0.000	0.000	0.000	0.000
165	C	209	THR	0	-0.003	-0.017	26.644	0.004	0.004	0.000	0.000	0.000	0.000
166	C	210	HIS	0	-0.048	-0.020	27.755	0.013	0.013	0.000	0.000	0.000	0.000
167	C	211	ARG	1	0.885	0.968	26.163	-0.025	-0.025	0.000	0.000	0.000	0.000
168	C	212	ILE	0	-0.004	0.003	24.192	-0.009	-0.009	0.000	0.000	0.000	0.000
169	C	213	THR	0	-0.045	-0.026	19.316	0.013	0.013	0.000	0.000	0.000	0.000
170	C	214	ILE	0	-0.002	0.018	21.160	-0.006	-0.006	0.000	0.000	0.000	0.000
171	C	215	THR	0	0.004	-0.014	16.967	0.030	0.030	0.000	0.000	0.000	0.000
172	C	216	ASN	0	0.007	-0.003	16.244	0.037	0.037	0.000	0.000	0.000	0.000
173	C	217	PHE	0	0.041	0.030	18.598	-0.025	-0.025	0.000	0.000	0.000	0.000
174	C	218	CYS	0	-0.090	-0.046	17.141	0.003	0.003	0.000	0.000	0.000	0.000
175	C	219	LEU	0	0.019	-0.001	20.050	0.001	0.001	0.000	0.000	0.000	0.000
176	C	220	GLY	0	0.053	0.039	23.569	-0.021	-0.021	0.000	0.000	0.000	0.000
177	C	221	LYS	1	0.780	0.867	25.611	-0.198	-0.198	0.000	0.000	0.000	0.000
178	C	222	HIS	0	0.028	0.019	27.902	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	223	LEU	0	-0.083	-0.029	29.505	0.000	0.000	0.000	0.000	0.000	0.000
180	C	224	VAL	0	0.031	0.014	33.223	0.003	0.003	0.000	0.000	0.000	0.000
181	C	225	SER	0	-0.035	-0.043	35.647	-0.008	-0.008	0.000	0.000	0.000	0.000
182	C	226	GLU	-1	-0.862	-0.943	37.400	0.101	0.101	0.000	0.000	0.000	0.000
183	C	227	GLY	0	-0.047	-0.026	38.636	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	228	ASP	-1	-0.812	-0.867	36.614	0.120	0.120	0.000	0.000	0.000	0.000
185	C	229	LEU	0	-0.049	-0.035	37.454	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	230	LEU	0	-0.041	-0.018	32.108	0.005	0.005	0.000	0.000	0.000	0.000
187	C	231	LYS	1	0.926	0.933	33.593	-0.124	-0.124	0.000	0.000	0.000	0.000
188	C	232	ASP	-1	-0.772	-0.850	27.495	0.183	0.183	0.000	0.000	0.000	0.000
189	C	233	GLN	0	0.030	0.022	29.961	-0.007	-0.007	0.000	0.000	0.000	0.000
190	C	234	ARG	1	0.822	0.894	23.158	-0.227	-0.227	0.000	0.000	0.000	0.000
191	C	235	GLY	0	0.062	0.023	25.996	-0.003	-0.003	0.000	0.000	0.000	0.000
192	C	236	SER	0	-0.020	-0.041	24.878	0.000	0.000	0.000	0.000	0.000	0.000
193	C	237	PRO	0	0.012	-0.002	26.801	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	238	ALA	0	0.055	0.025	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
195	C	239	TYR	0	0.009	-0.014	27.534	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	240	ILE	0	-0.060	-0.001	29.728	0.004	0.004	0.000	0.000	0.000	0.000
197	C	241	SER	0	0.094	0.052	31.848	-0.004	-0.004	0.000	0.000	0.000	0.000
198	C	242	PRO	0	0.058	0.019	35.206	0.005	0.005	0.000	0.000	0.000	0.000
199	C	243	ASP	-1	-0.816	-0.897	36.884	0.072	0.072	0.000	0.000	0.000	0.000
200	C	244	VAL	0	-0.015	0.012	31.783	0.003	0.003	0.000	0.000	0.000	0.000
201	C	245	LEU	0	0.041	0.021	34.120	0.001	0.001	0.000	0.000	0.000	0.000
202	C	246	SER	0	-0.117	-0.044	36.979	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	247	GLY	0	0.005	0.010	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	248	ARG	1	0.929	0.973	38.855	-0.062	-0.062	0.000	0.000	0.000	0.000
205	C	249	PRO	0	0.000	-0.013	37.898	0.002	0.002	0.000	0.000	0.000	0.000
206	C	250	TYR	0	-0.011	-0.018	32.185	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	251	ARG	1	0.931	0.962	36.762	-0.072	-0.072	0.000	0.000	0.000	0.000
208	C	252	GLY	0	0.054	0.017	33.411	-0.002	-0.002	0.000	0.000	0.000	0.000
209	C	253	LYS	1	0.896	0.937	33.567	-0.105	-0.105	0.000	0.000	0.000	0.000
210	C	254	PRO	0	0.056	0.023	35.023	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	255	SER	0	-0.054	-0.019	33.339	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	256	ASP	-1	-0.739	-0.877	29.765	0.121	0.121	0.000	0.000	0.000	0.000
213	C	257	MET	0	-0.039	-0.001	32.352	0.000	0.000	0.000	0.000	0.000	0.000
214	C	258	TRP	0	0.037	0.022	33.803	-0.006	-0.006	0.000	0.000	0.000	0.000
215	C	259	ALA	0	-0.013	0.004	29.806	-0.005	-0.005	0.000	0.000	0.000	0.000
216	C	260	LEU	0	0.023	-0.008	30.100	-0.007	-0.007	0.000	0.000	0.000	0.000
217	C	261	GLY	0	0.065	0.039	32.639	-0.007	-0.007	0.000	0.000	0.000	0.000
218	C	262	VAL	0	-0.011	-0.004	31.629	-0.007	-0.007	0.000	0.000	0.000	0.000
219	C	263	VAL	0	-0.058	-0.010	28.789	-0.007	-0.007	0.000	0.000	0.000	0.000
220	C	264	LEU	0	0.027	0.029	31.421	-0.008	-0.008	0.000	0.000	0.000	0.000
221	C	265	PHE	0	0.040	0.010	34.532	-0.006	-0.006	0.000	0.000	0.000	0.000
222	C	266	THR	0	-0.033	-0.050	29.421	-0.005	-0.005	0.000	0.000	0.000	0.000
223	C	267	MET	0	-0.053	-0.020	29.962	-0.005	-0.005	0.000	0.000	0.000	0.000
224	C	268	LEU	0	0.000	0.009	32.697	-0.006	-0.006	0.000	0.000	0.000	0.000
225	C	269	TYR	0	0.016	-0.007	35.693	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	270	GLY	0	0.068	0.034	32.346	-0.003	-0.003	0.000	0.000	0.000	0.000
227	C	271	GLN	0	-0.076	-0.036	32.633	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	272	PHE	0	-0.004	-0.013	27.754	0.004	0.004	0.000	0.000	0.000	0.000
229	C	273	PRO	0	0.000	0.014	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	274	PHE	0	0.038	0.004	35.004	0.001	0.001	0.000	0.000	0.000	0.000
231	C	275	TYR	0	-0.078	-0.027	33.889	0.003	0.003	0.000	0.000	0.000	0.000
232	C	276	ASP	-1	-0.816	-0.916	33.966	0.020	0.020	0.000	0.000	0.000	0.000
233	C	277	SER	0	-0.044	-0.004	33.636	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	278	ILE	0	-0.011	-0.006	33.797	0.004	0.004	0.000	0.000	0.000	0.000
235	C	279	PRO	0	0.058	0.005	32.175	0.001	0.001	0.000	0.000	0.000	0.000
236	C	280	GLN	0	0.027	0.002	34.645	-0.002	-0.002	0.000	0.000	0.000	0.000
237	C	281	GLU	-1	-0.863	-0.924	37.939	0.014	0.014	0.000	0.000	0.000	0.000
238	C	282	LEU	0	0.067	0.066	32.781	0.000	0.000	0.000	0.000	0.000	0.000
239	C	283	PHE	0	-0.036	-0.025	32.605	0.001	0.001	0.000	0.000	0.000	0.000
240	C	284	ARG	1	0.880	0.926	37.879	-0.027	-0.027	0.000	0.000	0.000	0.000
241	C	285	LYS	1	0.926	0.969	39.182	-0.014	-0.014	0.000	0.000	0.000	0.000
242	C	286	ILE	0	-0.032	-0.012	34.520	0.000	0.000	0.000	0.000	0.000	0.000
243	C	287	LYS	1	0.787	0.870	38.824	-0.055	-0.055	0.000	0.000	0.000	0.000
244	C	288	ALA	0	-0.022	-0.004	41.370	0.001	0.001	0.000	0.000	0.000	0.000
245	C	289	ALA	0	-0.041	-0.012	41.322	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	290	GLU	-1	-0.907	-0.945	42.084	0.013	0.013	0.000	0.000	0.000	0.000
247	C	291	TYR	0	-0.003	-0.021	40.292	0.000	0.000	0.000	0.000	0.000	0.000
248	C	292	THR	0	-0.001	-0.004	42.060	0.000	0.000	0.000	0.000	0.000	0.000
249	C	293	ILE	0	0.006	0.007	41.922	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	294	PRO	0	-0.018	-0.019	40.600	0.000	0.000	0.000	0.000	0.000	0.000
251	C	295	GLU	-1	-0.952	-0.979	43.827	-0.009	-0.009	0.000	0.000	0.000	0.000
252	C	296	ASP	-1	-0.848	-0.907	40.120	-0.033	-0.033	0.000	0.000	0.000	0.000
253	C	297	GLY	0	0.032	0.010	40.533	-0.003	-0.003	0.000	0.000	0.000	0.000
254	C	298	ARG	1	0.880	0.929	41.248	0.019	0.019	0.000	0.000	0.000	0.000
255	C	299	VAL	0	0.011	0.027	42.840	0.001	0.001	0.000	0.000	0.000	0.000
256	C	300	SER	0	0.021	0.016	44.045	0.001	0.001	0.000	0.000	0.000	0.000
257	C	301	GLU	-1	-0.736	-0.857	45.672	0.009	0.009	0.000	0.000	0.000	0.000
258	C	302	ASN	0	-0.010	-0.006	46.039	0.003	0.003	0.000	0.000	0.000	0.000
259	C	303	THR	0	-0.049	-0.056	40.428	0.003	0.003	0.000	0.000	0.000	0.000
260	C	304	VAL	0	-0.006	-0.014	42.166	0.002	0.002	0.000	0.000	0.000	0.000
261	C	305	CYM	-1	-0.787	-0.833	44.109	0.021	0.021	0.000	0.000	0.000	0.000
262	C	306	LEU	0	0.019	-0.005	39.428	0.003	0.003	0.000	0.000	0.000	0.000
263	C	307	ILE	0	-0.045	-0.021	39.268	0.004	0.004	0.000	0.000	0.000	0.000
264	C	308	ARG	1	0.726	0.802	41.146	-0.011	-0.011	0.000	0.000	0.000	0.000
265	C	309	LYS	1	0.875	0.946	43.563	-0.035	-0.035	0.000	0.000	0.000	0.000
266	C	310	LEU	0	-0.023	-0.008	36.972	0.004	0.004	0.000	0.000	0.000	0.000
267	C	311	LEU	0	-0.046	-0.009	36.829	0.005	0.005	0.000	0.000	0.000	0.000
268	C	312	VAL	0	-0.003	0.004	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
269	C	313	LEU	0	0.018	-0.005	41.459	0.005	0.005	0.000	0.000	0.000	0.000
270	C	314	ASP	-1	-0.855	-0.925	42.771	0.054	0.054	0.000	0.000	0.000	0.000
271	C	315	PRO	0	-0.020	-0.020	40.544	0.000	0.000	0.000	0.000	0.000	0.000
272	C	316	GLN	0	-0.040	-0.013	42.222	0.005	0.005	0.000	0.000	0.000	0.000
273	C	317	GLN	0	0.025	0.016	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	318	ARG	1	0.754	0.858	37.635	-0.065	-0.065	0.000	0.000	0.000	0.000
275	C	319	LEU	0	0.009	0.021	41.830	0.002	0.002	0.000	0.000	0.000	0.000
276	C	320	ALA	0	0.001	0.000	38.980	0.004	0.004	0.000	0.000	0.000	0.000
277	C	321	ALA	0	0.006	-0.024	35.126	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	322	ALA	0	0.041	0.030	37.011	-0.003	-0.003	0.000	0.000	0.000	0.000
279	C	323	ASP	-1	-0.775	-0.907	39.595	0.047	0.047	0.000	0.000	0.000	0.000
280	C	324	VAL	0	-0.054	-0.027	37.321	-0.004	-0.004	0.000	0.000	0.000	0.000
281	C	325	LEU	0	-0.036	-0.019	35.451	-0.005	-0.005	0.000	0.000	0.000	0.000
282	C	326	GLU	-1	-0.942	-0.987	38.721	0.035	0.035	0.000	0.000	0.000	0.000
283	C	327	ALA	0	-0.001	0.017	41.939	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	328	LEU	0	0.014	-0.003	36.665	-0.004	-0.004	0.000	0.000	0.000	0.000
285	C	329	SER	0	-0.039	-0.014	40.251	-0.004	-0.004	0.000	0.000	0.000	0.000
286	C	330	ALA	0	0.062	0.028	41.468	-0.003	-0.003	0.000	0.000	0.000	0.000
287	C	331	ILE	0	-0.030	0.002	42.099	-0.003	-0.003	0.000	0.000	0.000	0.000
288	C	332	ILE	0	-0.054	-0.034	39.074	-0.004	-0.004	0.000	0.000	0.000	0.000
289	C	333	ALA	0	-0.011	-0.002	42.564	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	334	SER	0	-0.064	-0.025	45.346	-0.001	-0.001	0.000	0.000	0.000	0.000
291	C	335	TRP	0	0.012	0.007	43.138	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:37:LEU)