FMO DATABASE

FMODB ID: 85M4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4175880.471572
FMO2-HF: Nuclear repulsion	4058856.50992
FMO2-HF: Total energy	-117023.961652
FMO2-MP2: Total energy	-117363.23156

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.
-13.205	-5.223	1.22	-3.9	-5.3	-0.003

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 : -0.011 / q_NPA : -0.005

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	0.017	0.003	3.621	-2.136	1.529	-0.020	-2.018	-1.626	0.006
4	C	40	ARG	1	0.907	0.934	2.646	-1.159	0.028	0.515	-0.426	-1.276	-0.002
5	C	41	LEU	0	0.021	0.025	7.548	-0.020	-0.020	0.000	0.000	0.000	0.000
6	C	42	GLY	0	-0.006	-0.008	10.027	0.170	0.170	0.000	0.000	0.000	0.000
7	C	43	ASN	0	-0.003	-0.018	12.369	-0.027	-0.027	0.000	0.000	0.000	0.000
8	C	44	SER	0	0.008	0.012	11.519	-0.003	-0.003	0.000	0.000	0.000	0.000
9	C	45	PRO	0	-0.007	0.014	13.638	-0.026	-0.026	0.000	0.000	0.000	0.000
10	C	46	VAL	0	0.011	0.003	15.467	-0.027	-0.027	0.000	0.000	0.000	0.000
11	C	47	PRO	0	0.033	0.017	13.815	0.053	0.053	0.000	0.000	0.000	0.000
12	C	48	SER	0	0.005	0.014	11.901	0.048	0.048	0.000	0.000	0.000	0.000
13	C	49	ILE	0	-0.068	-0.041	10.453	0.174	0.174	0.000	0.000	0.000	0.000
14	C	50	VAL	0	-0.005	-0.012	6.525	-0.161	-0.161	0.000	0.000	0.000	0.000
15	C	51	GLN	0	0.004	-0.009	7.050	0.540	0.540	0.000	0.000	0.000	0.000
16	C	52	CYS	0	-0.091	-0.041	2.665	-1.039	-0.044	0.344	-0.325	-1.014	0.001
17	C	53	LEU	0	0.062	0.063	3.917	0.144	0.434	0.001	-0.066	-0.224	0.000
18	C	54	ALA	0	-0.034	-0.019	2.970	-3.276	-1.691	0.379	-1.009	-0.955	-0.008
19	C	55	ARG	1	0.884	0.953	4.125	0.043	0.159	0.002	-0.033	-0.085	0.000
20	C	56	LYS	1	0.889	0.945	6.435	-2.401	-2.401	0.000	0.000	0.000	0.000
21	C	57	ASP	-1	-0.835	-0.928	8.794	0.618	0.618	0.000	0.000	0.000	0.000
22	C	58	GLY	0	0.022	0.021	11.796	-0.108	-0.108	0.000	0.000	0.000	0.000
23	C	59	THR	0	-0.008	0.010	13.426	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	60	ASP	-1	-0.818	-0.880	12.797	-0.318	-0.318	0.000	0.000	0.000	0.000
25	C	61	ASP	-1	-0.801	-0.915	10.780	-0.294	-0.294	0.000	0.000	0.000	0.000
26	C	62	PHE	0	-0.068	-0.046	7.363	0.089	0.089	0.000	0.000	0.000	0.000
27	C	63	TYR	0	-0.040	-0.040	7.854	0.100	0.100	0.000	0.000	0.000	0.000
28	C	64	GLN	0	0.064	-0.024	6.694	-0.417	-0.417	0.000	0.000	0.000	0.000
29	C	65	LEU	0	-0.023	-0.011	4.856	0.215	0.215	0.000	0.000	0.000	0.000
30	C	66	LYS	1	0.877	0.990	7.157	-0.472	-0.472	0.000	0.000	0.000	0.000
31	C	67	ILE	0	-0.044	-0.015	5.151	0.155	0.155	0.000	0.000	0.000	0.000
32	C	68	LEU	0	0.034	0.023	8.041	-0.317	-0.317	0.000	0.000	0.000	0.000
33	C	69	THR	0	-0.062	-0.052	7.406	0.136	0.136	0.000	0.000	0.000	0.000
34	C	70	LEU	0	0.008	0.034	10.378	-0.144	-0.144	0.000	0.000	0.000	0.000
35	C	79	GLU	-1	-0.924	-0.970	26.669	0.188	0.188	0.000	0.000	0.000	0.000
36	C	80	SER	0	0.006	0.000	21.569	-0.014	-0.014	0.000	0.000	0.000	0.000
37	C	81	GLN	0	0.023	-0.011	22.790	0.033	0.033	0.000	0.000	0.000	0.000
38	C	82	GLU	-1	-0.877	-0.909	18.529	0.245	0.245	0.000	0.000	0.000	0.000
39	C	83	GLU	-1	-0.798	-0.957	16.020	0.489	0.489	0.000	0.000	0.000	0.000
40	C	84	ARG	1	0.874	0.964	18.893	-0.249	-0.249	0.000	0.000	0.000	0.000
41	C	85	GLN	0	0.018	0.000	20.403	0.021	0.021	0.000	0.000	0.000	0.000
42	C	86	GLY	0	0.069	0.027	16.757	0.008	0.008	0.000	0.000	0.000	0.000
43	C	87	LYS	1	0.871	0.946	15.407	-0.576	-0.576	0.000	0.000	0.000	0.000
44	C	88	MET	0	0.024	-0.002	18.523	0.018	0.018	0.000	0.000	0.000	0.000
45	C	89	LEU	0	-0.044	0.060	17.134	-0.013	-0.013	0.000	0.000	0.000	0.000
46	C	90	LEU	0	0.060	0.008	12.357	-0.015	-0.015	0.000	0.000	0.000	0.000
47	C	91	HIS	0	-0.064	-0.020	16.847	0.007	0.007	0.000	0.000	0.000	0.000
48	C	92	THR	0	-0.029	-0.063	20.254	-0.028	-0.028	0.000	0.000	0.000	0.000
49	C	93	GLU	-1	-0.764	-0.888	15.930	0.430	0.430	0.000	0.000	0.000	0.000
50	C	94	TYR	0	0.032	0.006	16.896	-0.011	-0.011	0.000	0.000	0.000	0.000
51	C	95	SER	0	-0.045	-0.010	18.779	-0.020	-0.020	0.000	0.000	0.000	0.000
52	C	96	LEU	0	0.024	0.001	22.246	-0.025	-0.025	0.000	0.000	0.000	0.000
53	C	97	LEU	0	-0.030	-0.013	16.599	-0.014	-0.014	0.000	0.000	0.000	0.000
54	C	98	SER	0	-0.014	0.007	20.693	0.009	0.009	0.000	0.000	0.000	0.000
55	C	99	LEU	0	-0.022	0.015	22.147	-0.019	-0.019	0.000	0.000	0.000	0.000
56	C	100	LEU	0	-0.057	-0.020	23.098	-0.034	-0.034	0.000	0.000	0.000	0.000
57	C	101	HIS	0	0.028	0.023	18.888	-0.030	-0.030	0.000	0.000	0.000	0.000
58	C	102	THR	0	-0.041	-0.018	22.884	-0.007	-0.007	0.000	0.000	0.000	0.000
59	C	103	GLN	0	-0.021	0.001	24.830	-0.013	-0.013	0.000	0.000	0.000	0.000
60	C	104	ASP	-1	-0.855	-0.943	24.217	0.112	0.112	0.000	0.000	0.000	0.000
61	C	105	GLY	0	0.038	0.016	23.874	0.000	0.000	0.000	0.000	0.000	0.000
62	C	106	VAL	0	0.003	-0.018	21.422	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	107	VAL	0	-0.024	0.000	15.304	0.003	0.003	0.000	0.000	0.000	0.000
64	C	108	HIS	1	0.838	0.910	17.287	-0.232	-0.232	0.000	0.000	0.000	0.000
65	C	109	HIS	0	0.040	-0.002	14.914	0.090	0.090	0.000	0.000	0.000	0.000
66	C	110	HIS	0	-0.009	-0.008	13.287	0.022	0.022	0.000	0.000	0.000	0.000
67	C	111	GLY	0	0.017	0.009	15.715	-0.012	-0.012	0.000	0.000	0.000	0.000
68	C	112	LEU	0	-0.035	-0.021	14.087	0.057	0.057	0.000	0.000	0.000	0.000
69	C	113	PHE	0	-0.006	0.010	7.964	-0.073	-0.073	0.000	0.000	0.000	0.000
70	C	114	GLN	0	0.048	0.016	12.363	0.035	0.035	0.000	0.000	0.000	0.000
71	C	115	ASP	-1	-0.855	-0.907	9.429	1.714	1.714	0.000	0.000	0.000	0.000
72	C	116	ARG	1	0.894	0.902	12.851	-0.601	-0.601	0.000	0.000	0.000	0.000
73	C	117	THR	0	0.014	0.021	8.922	-0.030	-0.030	0.000	0.000	0.000	0.000
74	C	118	CYS	0	0.011	0.035	11.399	-0.046	-0.046	0.000	0.000	0.000	0.000
75	C	119	GLU	-1	-0.898	-0.933	11.309	0.154	0.154	0.000	0.000	0.000	0.000
76	C	120	ILE	0	0.029	0.007	13.435	0.020	0.020	0.000	0.000	0.000	0.000
77	C	121	VAL	0	-0.010	-0.014	14.517	0.005	0.005	0.000	0.000	0.000	0.000
78	C	122	GLU	-1	-0.878	-0.941	17.065	0.002	0.002	0.000	0.000	0.000	0.000
79	C	123	ASP	-1	-0.864	-0.920	20.252	0.147	0.147	0.000	0.000	0.000	0.000
80	C	124	THR	0	0.002	-0.008	22.545	-0.010	-0.010	0.000	0.000	0.000	0.000
81	C	125	GLU	-1	-0.929	-0.939	25.636	0.044	0.044	0.000	0.000	0.000	0.000
82	C	126	SER	0	0.019	-0.003	28.181	0.004	0.004	0.000	0.000	0.000	0.000
83	C	127	SER	0	-0.032	-0.020	24.152	0.001	0.001	0.000	0.000	0.000	0.000
84	C	128	ARG	1	0.957	0.970	23.910	-0.032	-0.032	0.000	0.000	0.000	0.000
85	C	129	MET	0	0.024	0.046	18.942	0.000	0.000	0.000	0.000	0.000	0.000
86	C	130	VAL	0	0.032	0.024	21.065	0.007	0.007	0.000	0.000	0.000	0.000
87	C	131	LYS	1	0.869	0.925	14.224	-0.263	-0.263	0.000	0.000	0.000	0.000
88	C	132	LYS	1	0.888	0.938	16.703	-0.140	-0.140	0.000	0.000	0.000	0.000
89	C	133	MET	0	-0.029	-0.066	15.587	0.033	0.033	0.000	0.000	0.000	0.000
90	C	134	LYS	1	0.886	0.917	10.552	-0.340	-0.340	0.000	0.000	0.000	0.000
91	C	135	LYS	1	0.880	0.939	11.496	-0.485	-0.485	0.000	0.000	0.000	0.000
92	C	136	ARG	1	0.980	1.008	3.723	-2.876	-2.732	-0.001	-0.023	-0.120	0.000
93	C	137	ILE	0	-0.057	-0.023	10.878	-0.061	-0.061	0.000	0.000	0.000	0.000
94	C	138	CYS	0	-0.020	-0.005	7.458	0.161	0.161	0.000	0.000	0.000	0.000
95	C	139	LEU	0	0.025	0.009	10.162	-0.223	-0.223	0.000	0.000	0.000	0.000
96	C	140	VAL	0	-0.026	0.004	9.304	0.152	0.152	0.000	0.000	0.000	0.000
97	C	141	LEU	0	-0.005	-0.018	10.126	-0.197	-0.197	0.000	0.000	0.000	0.000
98	C	142	ASP	-1	-0.756	-0.888	10.974	0.374	0.374	0.000	0.000	0.000	0.000
99	C	143	CYS	0	-0.051	-0.015	10.310	0.033	0.033	0.000	0.000	0.000	0.000
100	C	144	LEU	0	-0.041	-0.022	12.111	-0.036	-0.036	0.000	0.000	0.000	0.000
101	C	145	CYS	0	-0.021	-0.022	12.016	-0.026	-0.026	0.000	0.000	0.000	0.000
102	C	146	ALA	0	0.020	0.031	13.817	-0.030	-0.030	0.000	0.000	0.000	0.000
103	C	147	HIS	0	-0.029	-0.020	8.752	0.103	0.103	0.000	0.000	0.000	0.000
104	C	148	ASP	-1	-0.888	-0.945	12.422	-1.074	-1.074	0.000	0.000	0.000	0.000
105	C	149	PHE	0	-0.051	-0.019	10.941	-0.023	-0.023	0.000	0.000	0.000	0.000
106	C	150	SER	0	-0.047	-0.036	12.900	0.091	0.091	0.000	0.000	0.000	0.000
107	C	151	ASP	-1	-0.864	-0.928	14.963	-0.298	-0.298	0.000	0.000	0.000	0.000
108	C	152	LYS	1	0.822	0.914	14.104	0.287	0.287	0.000	0.000	0.000	0.000
109	C	153	THR	0	-0.014	-0.025	14.088	0.021	0.021	0.000	0.000	0.000	0.000
110	C	154	ALA	0	0.050	0.027	16.912	-0.007	-0.007	0.000	0.000	0.000	0.000
111	C	155	ASP	-1	-0.868	-0.926	18.948	-0.106	-0.106	0.000	0.000	0.000	0.000
112	C	156	LEU	0	-0.028	-0.007	17.291	0.033	0.033	0.000	0.000	0.000	0.000
113	C	157	ILE	0	-0.065	-0.038	18.684	-0.045	-0.045	0.000	0.000	0.000	0.000
114	C	158	ASN	0	0.012	0.002	17.963	0.028	0.028	0.000	0.000	0.000	0.000
115	C	159	LEU	0	0.069	0.024	20.184	-0.016	-0.016	0.000	0.000	0.000	0.000
116	C	160	GLN	0	0.037	0.014	22.094	-0.024	-0.024	0.000	0.000	0.000	0.000
117	C	161	HIS	0	-0.033	-0.037	18.994	-0.026	-0.026	0.000	0.000	0.000	0.000
118	C	162	TYR	0	-0.093	-0.100	23.461	-0.019	-0.019	0.000	0.000	0.000	0.000
119	C	163	VAL	0	0.014	0.005	25.701	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	164	ILE	0	-0.039	0.001	23.982	0.000	0.000	0.000	0.000	0.000	0.000
121	C	165	LYS	1	0.863	0.929	22.267	0.166	0.166	0.000	0.000	0.000	0.000
122	C	166	GLU	-1	-0.856	-0.921	28.473	-0.067	-0.067	0.000	0.000	0.000	0.000
123	C	167	LYS	1	0.850	0.967	31.825	0.048	0.048	0.000	0.000	0.000	0.000
124	C	168	ARG	1	0.790	0.912	33.738	0.051	0.051	0.000	0.000	0.000	0.000
125	C	169	LEU	0	0.049	0.025	30.739	-0.005	-0.005	0.000	0.000	0.000	0.000
126	C	170	SER	0	0.008	0.003	35.273	0.008	0.008	0.000	0.000	0.000	0.000
127	C	171	GLU	-1	-0.801	-0.912	36.982	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	172	ARG	1	0.885	0.950	38.568	0.017	0.017	0.000	0.000	0.000	0.000
129	C	173	GLU	-1	-0.834	-0.893	31.674	-0.046	-0.046	0.000	0.000	0.000	0.000
130	C	174	THR	0	0.005	0.004	33.449	0.001	0.001	0.000	0.000	0.000	0.000
131	C	175	VAL	0	0.004	0.012	33.882	0.006	0.006	0.000	0.000	0.000	0.000
132	C	176	VAL	0	-0.003	0.012	32.799	0.006	0.006	0.000	0.000	0.000	0.000
133	C	177	ILE	0	0.045	0.020	28.654	0.006	0.006	0.000	0.000	0.000	0.000
134	C	178	PHE	0	-0.018	-0.032	30.704	0.010	0.010	0.000	0.000	0.000	0.000
135	C	179	TYR	0	0.012	0.000	32.475	0.009	0.009	0.000	0.000	0.000	0.000
136	C	180	ASP	-1	-0.826	-0.922	28.193	0.048	0.048	0.000	0.000	0.000	0.000
137	C	181	VAL	0	-0.023	-0.027	27.453	0.011	0.011	0.000	0.000	0.000	0.000
138	C	182	VAL	0	-0.026	-0.006	29.518	0.013	0.013	0.000	0.000	0.000	0.000
139	C	183	ARG	1	0.967	0.983	28.589	-0.062	-0.062	0.000	0.000	0.000	0.000
140	C	184	VAL	0	-0.055	-0.007	25.887	0.008	0.008	0.000	0.000	0.000	0.000
141	C	185	VAL	0	-0.022	-0.019	28.813	0.014	0.014	0.000	0.000	0.000	0.000
142	C	186	GLU	-1	-0.926	-0.966	30.414	0.088	0.088	0.000	0.000	0.000	0.000
143	C	187	ALA	0	0.064	0.050	29.927	0.004	0.004	0.000	0.000	0.000	0.000
144	C	188	LEU	0	-0.046	-0.030	25.800	0.011	0.011	0.000	0.000	0.000	0.000
145	C	189	HIS	1	0.808	0.891	29.837	-0.108	-0.108	0.000	0.000	0.000	0.000
146	C	190	GLN	0	0.021	0.020	33.078	0.007	0.007	0.000	0.000	0.000	0.000
147	C	191	LYS	1	0.915	0.971	27.751	-0.172	-0.172	0.000	0.000	0.000	0.000
148	C	192	ASN	0	0.004	0.003	31.904	0.004	0.004	0.000	0.000	0.000	0.000
149	C	193	ILE	0	-0.014	0.006	26.483	0.013	0.013	0.000	0.000	0.000	0.000
150	C	194	VAL	0	-0.079	-0.029	29.249	-0.016	-0.016	0.000	0.000	0.000	0.000
151	C	195	HIS	0	-0.010	-0.035	21.911	0.008	0.008	0.000	0.000	0.000	0.000
152	C	196	ARG	1	0.797	0.880	25.520	-0.144	-0.144	0.000	0.000	0.000	0.000
153	C	197	ASP	-1	-0.801	-0.861	23.028	0.128	0.128	0.000	0.000	0.000	0.000
154	C	198	LEU	0	0.000	0.024	24.407	0.002	0.002	0.000	0.000	0.000	0.000
155	C	199	LYS	1	0.888	0.924	21.955	-0.099	-0.099	0.000	0.000	0.000	0.000
156	C	200	LEU	0	0.077	0.043	24.515	0.007	0.007	0.000	0.000	0.000	0.000
157	C	201	GLY	0	-0.012	-0.005	21.482	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	202	ASN	0	-0.089	-0.029	19.743	0.006	0.006	0.000	0.000	0.000	0.000
159	C	203	MET	0	-0.002	-0.003	21.008	0.017	0.017	0.000	0.000	0.000	0.000
160	C	204	VAL	0	-0.014	0.010	17.149	-0.023	-0.023	0.000	0.000	0.000	0.000
161	C	205	LEU	0	0.002	0.016	20.555	0.013	0.013	0.000	0.000	0.000	0.000
162	C	206	ASN	0	0.051	0.024	22.141	-0.030	-0.030	0.000	0.000	0.000	0.000
163	C	207	LYS	1	0.952	0.975	21.948	0.164	0.164	0.000	0.000	0.000	0.000
164	C	208	ARG	1	0.883	0.941	23.026	0.125	0.125	0.000	0.000	0.000	0.000
165	C	209	THR	0	-0.011	-0.018	26.276	0.005	0.005	0.000	0.000	0.000	0.000
166	C	210	HIS	0	-0.051	-0.023	27.749	0.013	0.013	0.000	0.000	0.000	0.000
167	C	211	ARG	1	0.917	0.983	26.237	-0.024	-0.024	0.000	0.000	0.000	0.000
168	C	212	ILE	0	-0.009	-0.001	24.172	-0.010	-0.010	0.000	0.000	0.000	0.000
169	C	213	THR	0	-0.036	-0.020	19.341	0.013	0.013	0.000	0.000	0.000	0.000
170	C	214	ILE	0	-0.009	0.014	21.151	-0.007	-0.007	0.000	0.000	0.000	0.000
171	C	215	THR	0	0.006	-0.013	16.984	0.031	0.031	0.000	0.000	0.000	0.000
172	C	216	ASN	0	-0.005	-0.004	16.337	0.047	0.047	0.000	0.000	0.000	0.000
173	C	217	PHE	0	0.049	0.023	18.616	-0.030	-0.030	0.000	0.000	0.000	0.000
174	C	218	CYS	0	-0.062	-0.033	17.251	0.002	0.002	0.000	0.000	0.000	0.000
175	C	219	LEU	0	0.031	0.003	20.078	0.001	0.001	0.000	0.000	0.000	0.000
176	C	220	GLY	0	0.066	0.057	23.598	-0.022	-0.022	0.000	0.000	0.000	0.000
177	C	221	LYS	1	0.823	0.891	25.641	-0.217	-0.217	0.000	0.000	0.000	0.000
178	C	222	HIS	0	0.040	0.025	27.814	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	223	LEU	0	-0.085	-0.027	29.497	0.000	0.000	0.000	0.000	0.000	0.000
180	C	224	VAL	0	0.046	0.019	33.224	0.003	0.003	0.000	0.000	0.000	0.000
181	C	225	SER	0	-0.025	-0.032	35.642	-0.008	-0.008	0.000	0.000	0.000	0.000
182	C	226	GLU	-1	-0.867	-0.944	37.392	0.106	0.106	0.000	0.000	0.000	0.000
183	C	227	GLY	0	-0.050	-0.030	38.628	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	228	ASP	-1	-0.844	-0.885	36.876	0.123	0.123	0.000	0.000	0.000	0.000
185	C	229	LEU	0	-0.062	-0.043	37.454	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	230	LEU	0	-0.045	-0.021	32.071	0.006	0.006	0.000	0.000	0.000	0.000
187	C	231	LYS	1	0.923	0.935	33.618	-0.131	-0.131	0.000	0.000	0.000	0.000
188	C	232	ASP	-1	-0.789	-0.866	27.474	0.185	0.185	0.000	0.000	0.000	0.000
189	C	233	GLN	0	-0.001	0.005	30.040	-0.007	-0.007	0.000	0.000	0.000	0.000
190	C	234	ARG	1	0.815	0.897	22.993	-0.237	-0.237	0.000	0.000	0.000	0.000
191	C	235	GLY	0	0.062	0.023	26.004	-0.003	-0.003	0.000	0.000	0.000	0.000
192	C	236	SER	0	-0.044	-0.061	24.837	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	237	PRO	0	0.026	0.010	26.760	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	238	ALA	0	0.047	0.020	29.079	-0.003	-0.003	0.000	0.000	0.000	0.000
195	C	239	TYR	0	0.009	-0.012	27.149	-0.005	-0.005	0.000	0.000	0.000	0.000
196	C	240	ILE	0	-0.050	0.005	29.743	0.004	0.004	0.000	0.000	0.000	0.000
197	C	241	SER	0	0.096	0.099	31.849	-0.005	-0.005	0.000	0.000	0.000	0.000
198	C	242	PRO	0	0.079	0.011	35.211	0.005	0.005	0.000	0.000	0.000	0.000
199	C	243	ASP	-1	-0.839	-0.904	36.864	0.074	0.074	0.000	0.000	0.000	0.000
200	C	244	VAL	0	-0.017	0.018	31.866	0.003	0.003	0.000	0.000	0.000	0.000
201	C	245	LEU	0	0.020	0.014	34.306	0.001	0.001	0.000	0.000	0.000	0.000
202	C	246	SER	0	-0.103	-0.056	37.014	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	247	GLY	0	-0.005	0.009	37.865	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	248	ARG	1	0.932	0.971	38.901	-0.065	-0.065	0.000	0.000	0.000	0.000
205	C	249	PRO	0	0.007	-0.012	37.925	0.002	0.002	0.000	0.000	0.000	0.000
206	C	250	TYR	0	-0.016	-0.009	32.089	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	251	ARG	1	0.948	0.967	36.788	-0.075	-0.075	0.000	0.000	0.000	0.000
208	C	252	GLY	0	0.046	0.012	33.435	-0.002	-0.002	0.000	0.000	0.000	0.000
209	C	253	LYS	1	0.915	0.953	33.589	-0.112	-0.112	0.000	0.000	0.000	0.000
210	C	254	PRO	0	0.014	-0.003	35.029	-0.003	-0.003	0.000	0.000	0.000	0.000
211	C	255	SER	0	-0.017	-0.045	33.518	-0.004	-0.004	0.000	0.000	0.000	0.000
212	C	256	ASP	-1	-0.749	-0.886	29.915	0.127	0.127	0.000	0.000	0.000	0.000
213	C	257	MET	0	-0.043	-0.011	32.367	0.000	0.000	0.000	0.000	0.000	0.000
214	C	258	TRP	0	0.040	0.023	33.835	-0.005	-0.005	0.000	0.000	0.000	0.000
215	C	259	ALA	0	-0.012	0.006	29.800	-0.006	-0.006	0.000	0.000	0.000	0.000
216	C	260	LEU	0	0.011	-0.019	30.079	-0.008	-0.008	0.000	0.000	0.000	0.000
217	C	261	GLY	0	0.066	0.036	32.623	-0.007	-0.007	0.000	0.000	0.000	0.000
218	C	262	VAL	0	-0.002	0.001	31.442	-0.007	-0.007	0.000	0.000	0.000	0.000
219	C	263	VAL	0	-0.061	-0.013	28.884	-0.008	-0.008	0.000	0.000	0.000	0.000
220	C	264	LEU	0	0.034	0.032	31.413	-0.009	-0.009	0.000	0.000	0.000	0.000
221	C	265	PHE	0	0.047	0.015	34.515	-0.006	-0.006	0.000	0.000	0.000	0.000
222	C	266	THR	0	-0.058	-0.063	29.431	-0.006	-0.006	0.000	0.000	0.000	0.000
223	C	267	MET	0	-0.053	-0.023	29.299	-0.006	-0.006	0.000	0.000	0.000	0.000
224	C	268	LEU	0	0.008	0.010	32.679	-0.006	-0.006	0.000	0.000	0.000	0.000
225	C	269	TYR	0	0.006	-0.008	35.693	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	270	GLY	0	0.058	0.025	32.318	-0.003	-0.003	0.000	0.000	0.000	0.000
227	C	271	GLN	0	-0.089	-0.046	32.602	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	272	PHE	0	0.000	-0.012	27.760	0.004	0.004	0.000	0.000	0.000	0.000
229	C	273	PRO	0	0.005	0.009	33.740	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	274	PHE	0	0.033	0.007	35.132	0.001	0.001	0.000	0.000	0.000	0.000
231	C	275	TYR	0	-0.085	-0.031	33.905	0.003	0.003	0.000	0.000	0.000	0.000
232	C	276	ASP	-1	-0.783	-0.911	33.955	0.017	0.017	0.000	0.000	0.000	0.000
233	C	277	SER	0	-0.063	-0.026	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	278	ILE	0	-0.003	0.001	33.785	0.004	0.004	0.000	0.000	0.000	0.000
235	C	279	PRO	0	0.067	0.006	32.212	0.001	0.001	0.000	0.000	0.000	0.000
236	C	280	GLN	0	0.037	-0.003	34.649	-0.002	-0.002	0.000	0.000	0.000	0.000
237	C	281	GLU	-1	-0.858	-0.921	37.713	0.011	0.011	0.000	0.000	0.000	0.000
238	C	282	LEU	0	0.046	0.058	32.793	0.001	0.001	0.000	0.000	0.000	0.000
239	C	283	PHE	0	-0.038	-0.017	32.789	0.001	0.001	0.000	0.000	0.000	0.000
240	C	284	ARG	1	0.880	0.932	37.893	-0.025	-0.025	0.000	0.000	0.000	0.000
241	C	285	LYS	1	0.958	0.998	38.999	-0.011	-0.011	0.000	0.000	0.000	0.000
242	C	286	ILE	0	-0.030	-0.013	34.327	0.000	0.000	0.000	0.000	0.000	0.000
243	C	287	LYS	1	0.813	0.885	38.818	-0.055	-0.055	0.000	0.000	0.000	0.000
244	C	288	ALA	0	-0.014	0.003	41.368	0.001	0.001	0.000	0.000	0.000	0.000
245	C	289	ALA	0	-0.041	-0.012	41.314	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	290	GLU	-1	-0.932	-0.956	42.081	0.012	0.012	0.000	0.000	0.000	0.000
247	C	291	TYR	0	-0.019	-0.024	40.369	0.001	0.001	0.000	0.000	0.000	0.000
248	C	292	THR	0	-0.004	-0.005	42.042	0.000	0.000	0.000	0.000	0.000	0.000
249	C	293	ILE	0	-0.008	-0.004	42.060	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	294	PRO	0	-0.016	-0.019	40.624	0.000	0.000	0.000	0.000	0.000	0.000
251	C	295	GLU	-1	-0.947	-0.974	43.801	-0.011	-0.011	0.000	0.000	0.000	0.000
252	C	296	ASP	-1	-0.858	-0.913	40.440	-0.035	-0.035	0.000	0.000	0.000	0.000
253	C	297	GLY	0	0.036	0.002	40.517	-0.002	-0.002	0.000	0.000	0.000	0.000
254	C	298	ARG	1	0.883	0.934	41.231	0.021	0.021	0.000	0.000	0.000	0.000
255	C	299	VAL	0	0.022	0.033	42.831	0.002	0.002	0.000	0.000	0.000	0.000
256	C	300	SER	0	0.032	0.026	44.033	0.001	0.001	0.000	0.000	0.000	0.000
257	C	301	GLU	-1	-0.759	-0.868	45.658	0.009	0.009	0.000	0.000	0.000	0.000
258	C	302	ASN	0	0.003	-0.006	46.020	0.004	0.004	0.000	0.000	0.000	0.000
259	C	303	THR	0	-0.041	-0.045	40.396	0.004	0.004	0.000	0.000	0.000	0.000
260	C	304	VAL	0	-0.012	-0.017	42.151	0.002	0.002	0.000	0.000	0.000	0.000
261	C	305	CYM	-1	-0.788	-0.837	44.093	0.022	0.022	0.000	0.000	0.000	0.000
262	C	306	LEU	0	0.007	-0.008	39.519	0.004	0.004	0.000	0.000	0.000	0.000
263	C	307	ILE	0	-0.047	-0.019	39.133	0.004	0.004	0.000	0.000	0.000	0.000
264	C	308	ARG	1	0.741	0.807	41.128	-0.011	-0.011	0.000	0.000	0.000	0.000
265	C	309	LYS	1	0.913	0.992	43.501	-0.035	-0.035	0.000	0.000	0.000	0.000
266	C	310	LEU	0	-0.022	-0.017	36.828	0.005	0.005	0.000	0.000	0.000	0.000
267	C	311	LEU	0	-0.051	-0.006	37.170	0.006	0.006	0.000	0.000	0.000	0.000
268	C	312	VAL	0	0.018	0.013	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
269	C	313	LEU	0	-0.011	-0.021	41.465	0.005	0.005	0.000	0.000	0.000	0.000
270	C	314	ASP	-1	-0.900	-0.946	42.780	0.055	0.055	0.000	0.000	0.000	0.000
271	C	315	PRO	0	-0.020	-0.026	40.612	0.000	0.000	0.000	0.000	0.000	0.000
272	C	316	GLN	0	-0.023	-0.001	42.238	0.005	0.005	0.000	0.000	0.000	0.000
273	C	317	GLN	0	0.022	0.012	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	318	ARG	1	0.820	0.915	38.713	-0.067	-0.067	0.000	0.000	0.000	0.000
275	C	319	LEU	0	0.004	0.015	41.556	0.002	0.002	0.000	0.000	0.000	0.000
276	C	320	ALA	0	-0.010	-0.001	38.974	0.004	0.004	0.000	0.000	0.000	0.000
277	C	321	ALA	0	0.003	-0.023	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	322	ALA	0	0.046	0.033	37.002	-0.003	-0.003	0.000	0.000	0.000	0.000
279	C	323	ASP	-1	-0.792	-0.916	39.588	0.050	0.050	0.000	0.000	0.000	0.000
280	C	324	VAL	0	-0.060	-0.032	37.268	-0.005	-0.005	0.000	0.000	0.000	0.000
281	C	325	LEU	0	-0.020	-0.014	35.409	-0.005	-0.005	0.000	0.000	0.000	0.000
282	C	326	GLU	-1	-0.945	-0.981	38.714	0.038	0.038	0.000	0.000	0.000	0.000
283	C	327	ALA	0	-0.004	0.013	41.932	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	328	LEU	0	0.012	-0.012	36.762	-0.004	-0.004	0.000	0.000	0.000	0.000
285	C	329	SER	0	-0.041	-0.012	40.321	-0.005	-0.005	0.000	0.000	0.000	0.000
286	C	330	ALA	0	0.077	0.036	41.461	-0.003	-0.003	0.000	0.000	0.000	0.000
287	C	331	ILE	0	-0.024	0.025	41.888	-0.003	-0.003	0.000	0.000	0.000	0.000
288	C	332	ILE	0	-0.055	-0.033	39.115	-0.004	-0.004	0.000	0.000	0.000	0.000
289	C	333	ALA	0	-0.013	-0.002	42.557	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	334	SER	0	-0.072	-0.054	45.340	-0.001	-0.001	0.000	0.000	0.000	0.000
291	C	335	TRP	0	0.014	0.011	43.071	-0.004	-0.004	0.000	0.000	0.000	0.000

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