FMO DATABASE

FMODB ID: JLG79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4183575.032671
FMO2-HF: Nuclear repulsion	4066547.817587
FMO2-HF: Total energy	-117027.215084
FMO2-MP2: Total energy	-117366.221431

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.
-10.714	-3.683	2.996	-4.435	-5.59	-0.013

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 : -0.006

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	0.006	-0.002	3.630	-1.123	2.045	-0.008	-1.750	-1.410	0.004
4	C	40	ARG	1	0.914	0.946	2.819	-1.358	-0.458	0.192	-0.286	-0.805	0.000
5	C	41	LEU	0	0.021	0.023	7.865	-0.013	-0.013	0.000	0.000	0.000	0.000
6	C	42	GLY	0	0.013	0.012	10.076	0.140	0.140	0.000	0.000	0.000	0.000
7	C	43	ASN	0	-0.025	-0.027	11.931	-0.001	-0.001	0.000	0.000	0.000	0.000
8	C	44	SER	0	0.001	-0.011	11.788	-0.003	-0.003	0.000	0.000	0.000	0.000
9	C	45	PRO	0	-0.035	-0.004	13.888	-0.012	-0.012	0.000	0.000	0.000	0.000
10	C	46	VAL	0	0.025	0.006	15.352	-0.017	-0.017	0.000	0.000	0.000	0.000
11	C	47	PRO	0	0.021	0.017	13.664	0.053	0.053	0.000	0.000	0.000	0.000
12	C	48	SER	0	-0.025	-0.019	11.868	0.023	0.023	0.000	0.000	0.000	0.000
13	C	49	ILE	0	-0.045	-0.021	10.535	0.154	0.154	0.000	0.000	0.000	0.000
14	C	50	VAL	0	-0.009	-0.010	6.110	-0.123	-0.123	0.000	0.000	0.000	0.000
15	C	51	GLN	0	0.072	0.038	7.206	0.438	0.438	0.000	0.000	0.000	0.000
16	C	52	CYS	0	-0.089	-0.041	2.821	-0.654	0.147	0.149	-0.207	-0.742	0.000
17	C	53	LEU	0	0.061	0.040	3.987	0.027	0.305	-0.001	-0.057	-0.220	0.000
18	C	54	ALA	0	-0.013	-0.011	2.303	-4.389	-2.953	2.653	-2.074	-2.015	-0.017
19	C	55	ARG	1	0.872	0.934	3.717	0.481	0.645	0.014	-0.043	-0.135	0.000
20	C	56	LYS	1	0.818	0.893	6.206	-0.580	-0.580	0.000	0.000	0.000	0.000
21	C	57	ASP	-1	-0.766	-0.882	8.923	0.620	0.620	0.000	0.000	0.000	0.000
22	C	58	GLY	0	0.005	0.011	11.724	-0.095	-0.095	0.000	0.000	0.000	0.000
23	C	59	THR	0	-0.022	0.011	12.955	-0.018	-0.018	0.000	0.000	0.000	0.000
24	C	60	ASP	-1	-0.799	-0.873	12.644	-0.337	-0.337	0.000	0.000	0.000	0.000
25	C	61	ASP	-1	-0.777	-0.898	10.698	-0.350	-0.350	0.000	0.000	0.000	0.000
26	C	62	PHE	0	-0.081	-0.045	7.566	0.077	0.077	0.000	0.000	0.000	0.000
27	C	63	TYR	0	-0.014	-0.017	7.764	0.101	0.101	0.000	0.000	0.000	0.000
28	C	64	GLN	0	0.032	0.004	7.091	-0.342	-0.342	0.000	0.000	0.000	0.000
29	C	65	LEU	0	-0.025	-0.026	4.499	0.166	0.263	-0.001	-0.008	-0.088	0.000
30	C	66	LYS	1	0.809	0.893	7.596	-0.543	-0.543	0.000	0.000	0.000	0.000
31	C	67	ILE	0	-0.020	-0.008	4.661	-0.012	0.084	-0.001	-0.003	-0.092	0.000
32	C	68	LEU	0	-0.005	-0.001	7.808	-0.263	-0.263	0.000	0.000	0.000	0.000
33	C	69	THR	0	-0.035	-0.024	7.290	0.076	0.076	0.000	0.000	0.000	0.000
34	C	70	LEU	0	-0.006	0.005	10.585	-0.148	-0.148	0.000	0.000	0.000	0.000
35	C	79	GLU	-1	-0.903	-0.961	26.826	0.177	0.177	0.000	0.000	0.000	0.000
36	C	80	SER	0	0.024	0.004	21.914	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	81	GLN	0	-0.016	-0.017	22.229	0.028	0.028	0.000	0.000	0.000	0.000
38	C	82	GLU	-1	-0.864	-0.927	18.420	0.213	0.213	0.000	0.000	0.000	0.000
39	C	83	GLU	-1	-0.706	-0.844	15.187	0.507	0.507	0.000	0.000	0.000	0.000
40	C	84	ARG	1	0.894	0.962	18.700	-0.216	-0.216	0.000	0.000	0.000	0.000
41	C	85	GLN	0	0.064	0.029	20.445	0.016	0.016	0.000	0.000	0.000	0.000
42	C	86	GLY	0	0.057	0.027	16.512	0.007	0.007	0.000	0.000	0.000	0.000
43	C	87	LYS	1	0.811	0.872	14.908	-0.482	-0.482	0.000	0.000	0.000	0.000
44	C	88	MET	0	-0.006	-0.003	18.294	0.006	0.006	0.000	0.000	0.000	0.000
45	C	89	LEU	0	-0.034	0.020	17.202	-0.012	-0.012	0.000	0.000	0.000	0.000
46	C	90	LEU	0	0.063	0.017	12.186	-0.012	-0.012	0.000	0.000	0.000	0.000
47	C	91	HIS	0	-0.053	-0.013	16.799	0.002	0.002	0.000	0.000	0.000	0.000
48	C	92	THR	0	-0.030	-0.026	20.113	-0.020	-0.020	0.000	0.000	0.000	0.000
49	C	93	GLU	-1	-0.763	-0.877	15.752	0.374	0.374	0.000	0.000	0.000	0.000
50	C	94	TYR	0	0.043	0.014	17.247	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	95	SER	0	-0.022	-0.006	18.930	-0.022	-0.022	0.000	0.000	0.000	0.000
52	C	96	LEU	0	-0.020	0.002	22.134	-0.024	-0.024	0.000	0.000	0.000	0.000
53	C	97	LEU	0	0.002	-0.014	16.865	-0.013	-0.013	0.000	0.000	0.000	0.000
54	C	98	SER	0	-0.029	-0.014	20.939	0.002	0.002	0.000	0.000	0.000	0.000
55	C	99	LEU	0	0.001	0.025	22.531	-0.012	-0.012	0.000	0.000	0.000	0.000
56	C	100	LEU	0	-0.051	-0.029	22.679	-0.028	-0.028	0.000	0.000	0.000	0.000
57	C	101	HIS	0	0.030	0.026	18.877	-0.037	-0.037	0.000	0.000	0.000	0.000
58	C	102	THR	0	-0.046	-0.017	22.573	-0.011	-0.011	0.000	0.000	0.000	0.000
59	C	103	GLN	0	-0.024	-0.005	24.561	-0.010	-0.010	0.000	0.000	0.000	0.000
60	C	104	ASP	-1	-0.740	-0.857	24.122	0.059	0.059	0.000	0.000	0.000	0.000
61	C	105	GLY	0	0.068	0.039	24.430	0.003	0.003	0.000	0.000	0.000	0.000
62	C	106	VAL	0	-0.040	-0.020	21.907	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	107	VAL	0	-0.001	0.010	15.541	0.000	0.000	0.000	0.000	0.000	0.000
64	C	108	HIS	1	0.829	0.910	17.491	-0.179	-0.179	0.000	0.000	0.000	0.000
65	C	109	HIS	0	0.012	-0.005	14.981	0.059	0.059	0.000	0.000	0.000	0.000
66	C	110	HIS	0	-0.011	-0.029	12.532	0.041	0.041	0.000	0.000	0.000	0.000
67	C	111	GLY	0	0.024	0.017	15.444	0.007	0.007	0.000	0.000	0.000	0.000
68	C	112	LEU	0	-0.042	-0.025	13.884	0.039	0.039	0.000	0.000	0.000	0.000
69	C	113	PHE	0	0.002	0.005	7.472	-0.065	-0.065	0.000	0.000	0.000	0.000
70	C	114	GLN	0	0.036	0.008	12.538	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	115	ASP	-1	-0.770	-0.833	8.832	1.519	1.519	0.000	0.000	0.000	0.000
72	C	116	ARG	1	0.909	0.915	12.317	-0.520	-0.520	0.000	0.000	0.000	0.000
73	C	117	THR	0	0.003	-0.001	8.352	-0.082	-0.082	0.000	0.000	0.000	0.000
74	C	118	CYS	0	-0.019	0.002	11.185	-0.060	-0.060	0.000	0.000	0.000	0.000
75	C	119	GLU	-1	-0.851	-0.901	10.220	0.197	0.197	0.000	0.000	0.000	0.000
76	C	120	ILE	0	0.026	0.026	13.553	0.009	0.009	0.000	0.000	0.000	0.000
77	C	121	VAL	0	-0.011	-0.019	14.602	0.018	0.018	0.000	0.000	0.000	0.000
78	C	122	GLU	-1	-0.867	-0.939	17.130	0.020	0.020	0.000	0.000	0.000	0.000
79	C	123	ASP	-1	-0.863	-0.916	20.444	0.142	0.142	0.000	0.000	0.000	0.000
80	C	124	THR	0	-0.004	-0.005	22.534	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	125	GLU	-1	-0.908	-0.938	25.509	0.051	0.051	0.000	0.000	0.000	0.000
82	C	126	SER	0	0.051	0.040	28.160	0.005	0.005	0.000	0.000	0.000	0.000
83	C	127	SER	0	-0.036	-0.030	24.491	-0.009	-0.009	0.000	0.000	0.000	0.000
84	C	128	ARG	1	0.931	0.939	23.604	-0.034	-0.034	0.000	0.000	0.000	0.000
85	C	129	MET	0	-0.004	0.024	18.413	0.008	0.008	0.000	0.000	0.000	0.000
86	C	130	VAL	0	0.036	0.030	20.277	0.011	0.011	0.000	0.000	0.000	0.000
87	C	131	LYS	1	0.847	0.909	14.337	-0.249	-0.249	0.000	0.000	0.000	0.000
88	C	132	LYS	1	0.863	0.931	16.569	-0.163	-0.163	0.000	0.000	0.000	0.000
89	C	133	MET	0	-0.010	-0.031	15.842	0.028	0.028	0.000	0.000	0.000	0.000
90	C	134	LYS	1	0.834	0.899	10.975	-0.317	-0.317	0.000	0.000	0.000	0.000
91	C	135	LYS	1	0.901	0.959	10.959	-0.419	-0.419	0.000	0.000	0.000	0.000
92	C	136	ARG	1	0.866	0.907	4.100	-2.345	-2.254	-0.001	-0.007	-0.083	0.000
93	C	137	ILE	0	-0.041	-0.021	10.677	-0.070	-0.070	0.000	0.000	0.000	0.000
94	C	138	CYS	0	-0.033	-0.004	7.341	0.154	0.154	0.000	0.000	0.000	0.000
95	C	139	LEU	0	0.023	0.022	10.148	-0.141	-0.141	0.000	0.000	0.000	0.000
96	C	140	VAL	0	0.005	0.013	8.885	0.129	0.129	0.000	0.000	0.000	0.000
97	C	141	LEU	0	0.024	0.000	10.333	-0.148	-0.148	0.000	0.000	0.000	0.000
98	C	142	ASP	-1	-0.754	-0.872	11.148	0.251	0.251	0.000	0.000	0.000	0.000
99	C	143	CYS	0	-0.062	-0.017	10.459	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	144	LEU	0	-0.012	-0.014	11.990	-0.015	-0.015	0.000	0.000	0.000	0.000
101	C	145	CYS	0	-0.029	-0.024	12.270	0.011	0.011	0.000	0.000	0.000	0.000
102	C	146	ALA	0	0.022	0.037	13.979	-0.034	-0.034	0.000	0.000	0.000	0.000
103	C	147	HIS	0	-0.018	-0.016	8.908	0.111	0.111	0.000	0.000	0.000	0.000
104	C	148	ASP	-1	-0.868	-0.938	12.036	-1.103	-1.103	0.000	0.000	0.000	0.000
105	C	149	PHE	0	-0.062	-0.026	10.569	0.016	0.016	0.000	0.000	0.000	0.000
106	C	150	SER	0	-0.051	-0.032	12.702	0.093	0.093	0.000	0.000	0.000	0.000
107	C	151	ASP	-1	-0.834	-0.921	15.149	-0.318	-0.318	0.000	0.000	0.000	0.000
108	C	152	LYS	1	0.797	0.905	13.928	0.323	0.323	0.000	0.000	0.000	0.000
109	C	153	THR	0	0.022	-0.005	14.110	0.030	0.030	0.000	0.000	0.000	0.000
110	C	154	ALA	0	0.007	0.003	16.989	0.010	0.010	0.000	0.000	0.000	0.000
111	C	155	ASP	-1	-0.827	-0.903	19.073	-0.120	-0.120	0.000	0.000	0.000	0.000
112	C	156	LEU	0	0.003	0.005	17.322	0.028	0.028	0.000	0.000	0.000	0.000
113	C	157	ILE	0	-0.077	-0.038	19.417	-0.042	-0.042	0.000	0.000	0.000	0.000
114	C	158	ASN	0	0.019	0.014	18.455	0.024	0.024	0.000	0.000	0.000	0.000
115	C	159	LEU	0	0.063	0.015	20.430	-0.012	-0.012	0.000	0.000	0.000	0.000
116	C	160	GLN	0	0.045	0.030	22.841	-0.015	-0.015	0.000	0.000	0.000	0.000
117	C	161	HIS	0	-0.044	-0.049	18.728	-0.027	-0.027	0.000	0.000	0.000	0.000
118	C	162	TYR	0	-0.079	-0.055	23.242	-0.019	-0.019	0.000	0.000	0.000	0.000
119	C	163	VAL	0	0.014	-0.001	25.892	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	164	ILE	0	-0.034	0.003	24.027	0.004	0.004	0.000	0.000	0.000	0.000
121	C	165	LYS	1	0.867	0.924	22.602	0.164	0.164	0.000	0.000	0.000	0.000
122	C	166	GLU	-1	-0.798	-0.860	28.928	-0.069	-0.069	0.000	0.000	0.000	0.000
123	C	167	LYS	1	0.800	0.899	31.881	0.047	0.047	0.000	0.000	0.000	0.000
124	C	168	ARG	1	0.771	0.872	33.972	0.052	0.052	0.000	0.000	0.000	0.000
125	C	169	LEU	0	0.025	0.023	30.543	-0.006	-0.006	0.000	0.000	0.000	0.000
126	C	170	SER	0	0.032	0.018	35.151	0.007	0.007	0.000	0.000	0.000	0.000
127	C	171	GLU	-1	-0.807	-0.905	37.001	-0.010	-0.010	0.000	0.000	0.000	0.000
128	C	172	ARG	1	0.931	0.979	38.233	0.021	0.021	0.000	0.000	0.000	0.000
129	C	173	GLU	-1	-0.853	-0.919	32.130	-0.054	-0.054	0.000	0.000	0.000	0.000
130	C	174	THR	0	-0.019	-0.021	33.564	0.002	0.002	0.000	0.000	0.000	0.000
131	C	175	VAL	0	0.024	0.000	33.940	0.005	0.005	0.000	0.000	0.000	0.000
132	C	176	VAL	0	-0.025	-0.004	32.924	0.005	0.005	0.000	0.000	0.000	0.000
133	C	177	ILE	0	0.021	0.010	28.571	0.005	0.005	0.000	0.000	0.000	0.000
134	C	178	PHE	0	-0.011	-0.022	30.553	0.008	0.008	0.000	0.000	0.000	0.000
135	C	179	TYR	0	0.024	0.012	32.582	0.008	0.008	0.000	0.000	0.000	0.000
136	C	180	ASP	-1	-0.718	-0.837	28.180	0.028	0.028	0.000	0.000	0.000	0.000
137	C	181	VAL	0	-0.026	-0.026	27.380	0.009	0.009	0.000	0.000	0.000	0.000
138	C	182	VAL	0	0.014	0.015	29.503	0.011	0.011	0.000	0.000	0.000	0.000
139	C	183	ARG	1	0.808	0.862	28.739	-0.035	-0.035	0.000	0.000	0.000	0.000
140	C	184	VAL	0	-0.045	0.001	26.159	0.008	0.008	0.000	0.000	0.000	0.000
141	C	185	VAL	0	-0.016	-0.018	29.069	0.012	0.012	0.000	0.000	0.000	0.000
142	C	186	GLU	-1	-0.870	-0.930	30.737	0.073	0.073	0.000	0.000	0.000	0.000
143	C	187	ALA	0	0.037	0.030	30.301	0.006	0.006	0.000	0.000	0.000	0.000
144	C	188	LEU	0	-0.047	-0.026	25.979	0.011	0.011	0.000	0.000	0.000	0.000
145	C	189	HIS	1	0.815	0.899	30.141	-0.082	-0.082	0.000	0.000	0.000	0.000
146	C	190	GLN	0	-0.024	-0.011	33.545	0.003	0.003	0.000	0.000	0.000	0.000
147	C	191	LYS	1	0.869	0.942	27.725	-0.139	-0.139	0.000	0.000	0.000	0.000
148	C	192	ASN	0	0.043	0.022	31.965	0.005	0.005	0.000	0.000	0.000	0.000
149	C	193	ILE	0	-0.012	0.010	26.792	0.012	0.012	0.000	0.000	0.000	0.000
150	C	194	VAL	0	-0.057	-0.025	29.165	-0.014	-0.014	0.000	0.000	0.000	0.000
151	C	195	HIS	0	-0.017	-0.017	21.902	0.006	0.006	0.000	0.000	0.000	0.000
152	C	196	ARG	1	0.770	0.856	25.457	-0.119	-0.119	0.000	0.000	0.000	0.000
153	C	197	ASP	-1	-0.734	-0.819	22.870	0.108	0.108	0.000	0.000	0.000	0.000
154	C	198	LEU	0	0.016	0.021	24.721	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	199	LYS	1	0.843	0.907	21.327	-0.099	-0.099	0.000	0.000	0.000	0.000
156	C	200	LEU	0	0.053	0.027	24.409	0.006	0.006	0.000	0.000	0.000	0.000
157	C	201	GLY	0	0.008	0.005	21.565	-0.009	-0.009	0.000	0.000	0.000	0.000
158	C	202	ASN	0	-0.088	-0.035	19.772	0.005	0.005	0.000	0.000	0.000	0.000
159	C	203	MET	0	-0.012	0.015	20.979	0.015	0.015	0.000	0.000	0.000	0.000
160	C	204	VAL	0	-0.009	0.013	17.597	-0.021	-0.021	0.000	0.000	0.000	0.000
161	C	205	LEU	0	0.018	0.012	21.015	0.016	0.016	0.000	0.000	0.000	0.000
162	C	206	ASN	0	0.029	0.008	21.851	-0.019	-0.019	0.000	0.000	0.000	0.000
163	C	207	LYS	1	0.896	0.942	21.423	0.188	0.188	0.000	0.000	0.000	0.000
164	C	208	ARG	1	0.876	0.941	22.774	0.137	0.137	0.000	0.000	0.000	0.000
165	C	209	THR	0	-0.045	-0.049	26.117	0.010	0.010	0.000	0.000	0.000	0.000
166	C	210	HIS	0	-0.010	-0.003	28.019	0.013	0.013	0.000	0.000	0.000	0.000
167	C	211	ARG	1	0.823	0.926	26.237	-0.011	-0.011	0.000	0.000	0.000	0.000
168	C	212	ILE	0	0.002	-0.001	24.366	-0.012	-0.012	0.000	0.000	0.000	0.000
169	C	213	THR	0	-0.092	-0.055	19.301	0.010	0.010	0.000	0.000	0.000	0.000
170	C	214	ILE	0	0.003	0.017	21.410	-0.007	-0.007	0.000	0.000	0.000	0.000
171	C	215	THR	0	-0.002	-0.023	17.233	0.025	0.025	0.000	0.000	0.000	0.000
172	C	216	ASN	0	0.021	0.004	16.018	0.036	0.036	0.000	0.000	0.000	0.000
173	C	217	PHE	0	0.054	0.032	18.408	-0.015	-0.015	0.000	0.000	0.000	0.000
174	C	218	CYS	0	-0.086	-0.037	17.080	-0.006	-0.006	0.000	0.000	0.000	0.000
175	C	219	LEU	0	0.009	0.002	20.068	0.002	0.002	0.000	0.000	0.000	0.000
176	C	220	GLY	0	0.069	0.054	23.710	-0.017	-0.017	0.000	0.000	0.000	0.000
177	C	221	LYS	1	0.755	0.845	25.716	-0.175	-0.175	0.000	0.000	0.000	0.000
178	C	222	HIS	0	0.025	0.011	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	223	LEU	0	-0.091	-0.034	29.718	0.002	0.002	0.000	0.000	0.000	0.000
180	C	224	VAL	0	0.026	0.004	33.457	0.002	0.002	0.000	0.000	0.000	0.000
181	C	225	SER	0	-0.015	-0.030	35.973	-0.007	-0.007	0.000	0.000	0.000	0.000
182	C	226	GLU	-1	-0.869	-0.945	37.610	0.089	0.089	0.000	0.000	0.000	0.000
183	C	227	GLY	0	0.011	0.003	38.667	-0.004	-0.004	0.000	0.000	0.000	0.000
184	C	228	ASP	-1	-0.813	-0.878	36.392	0.107	0.107	0.000	0.000	0.000	0.000
185	C	229	LEU	0	-0.030	-0.022	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	230	LEU	0	-0.017	-0.004	32.042	0.005	0.005	0.000	0.000	0.000	0.000
187	C	231	LYS	1	0.915	0.928	33.211	-0.111	-0.111	0.000	0.000	0.000	0.000
188	C	232	ASP	-1	-0.762	-0.833	27.100	0.167	0.167	0.000	0.000	0.000	0.000
189	C	233	GLN	0	0.017	0.011	29.789	-0.006	-0.006	0.000	0.000	0.000	0.000
190	C	234	ARG	1	0.811	0.891	22.379	-0.210	-0.210	0.000	0.000	0.000	0.000
191	C	235	GLY	0	0.068	0.025	25.995	0.003	0.003	0.000	0.000	0.000	0.000
192	C	236	SER	0	-0.038	-0.048	24.860	-0.005	-0.005	0.000	0.000	0.000	0.000
193	C	237	PRO	0	0.005	-0.005	26.710	-0.004	-0.004	0.000	0.000	0.000	0.000
194	C	238	ALA	0	0.046	0.026	29.301	-0.003	-0.003	0.000	0.000	0.000	0.000
195	C	239	TYR	0	-0.015	-0.031	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	240	ILE	0	-0.044	-0.003	29.944	0.004	0.004	0.000	0.000	0.000	0.000
197	C	241	SER	0	0.068	0.021	32.003	-0.004	-0.004	0.000	0.000	0.000	0.000
198	C	242	PRO	0	0.028	0.013	35.390	0.004	0.004	0.000	0.000	0.000	0.000
199	C	243	ASP	-1	-0.773	-0.866	37.102	0.063	0.063	0.000	0.000	0.000	0.000
200	C	244	VAL	0	-0.002	0.030	31.920	0.003	0.003	0.000	0.000	0.000	0.000
201	C	245	LEU	0	0.030	0.019	33.742	0.003	0.003	0.000	0.000	0.000	0.000
202	C	246	SER	0	-0.080	-0.046	36.646	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	247	GLY	0	-0.003	0.009	37.755	-0.002	-0.002	0.000	0.000	0.000	0.000
204	C	248	ARG	1	0.926	0.970	38.760	-0.056	-0.056	0.000	0.000	0.000	0.000
205	C	249	PRO	0	-0.002	-0.012	37.655	0.002	0.002	0.000	0.000	0.000	0.000
206	C	250	TYR	0	0.004	-0.004	31.984	-0.005	-0.005	0.000	0.000	0.000	0.000
207	C	251	ARG	1	0.869	0.936	36.599	-0.063	-0.063	0.000	0.000	0.000	0.000
208	C	252	GLY	0	0.035	0.004	33.282	-0.003	-0.003	0.000	0.000	0.000	0.000
209	C	253	LYS	1	0.852	0.927	33.595	-0.091	-0.091	0.000	0.000	0.000	0.000
210	C	254	PRO	0	0.092	0.039	35.122	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	255	SER	0	-0.085	-0.019	33.232	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	256	ASP	-1	-0.702	-0.875	29.538	0.098	0.098	0.000	0.000	0.000	0.000
213	C	257	MET	0	-0.045	0.002	32.215	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	258	TRP	0	0.025	0.022	34.155	-0.005	-0.005	0.000	0.000	0.000	0.000
215	C	259	ALA	0	0.002	0.007	30.092	-0.005	-0.005	0.000	0.000	0.000	0.000
216	C	260	LEU	0	0.016	-0.009	30.638	-0.006	-0.006	0.000	0.000	0.000	0.000
217	C	261	GLY	0	0.055	0.034	32.847	-0.007	-0.007	0.000	0.000	0.000	0.000
218	C	262	VAL	0	-0.016	-0.005	31.775	-0.006	-0.006	0.000	0.000	0.000	0.000
219	C	263	VAL	0	-0.059	-0.020	28.656	-0.007	-0.007	0.000	0.000	0.000	0.000
220	C	264	LEU	0	0.032	0.023	31.338	-0.008	-0.008	0.000	0.000	0.000	0.000
221	C	265	PHE	0	0.025	0.008	34.470	-0.006	-0.006	0.000	0.000	0.000	0.000
222	C	266	THR	0	-0.035	-0.037	29.455	-0.004	-0.004	0.000	0.000	0.000	0.000
223	C	267	MET	0	-0.065	-0.026	30.197	-0.005	-0.005	0.000	0.000	0.000	0.000
224	C	268	LEU	0	-0.001	0.006	32.763	-0.006	-0.006	0.000	0.000	0.000	0.000
225	C	269	TYR	0	0.042	0.016	35.687	-0.003	-0.003	0.000	0.000	0.000	0.000
226	C	270	GLY	0	0.044	0.025	32.359	-0.003	-0.003	0.000	0.000	0.000	0.000
227	C	271	GLN	0	-0.058	-0.018	33.044	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	272	PHE	0	0.001	-0.005	27.907	0.003	0.003	0.000	0.000	0.000	0.000
229	C	273	PRO	0	-0.002	0.013	33.703	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	274	PHE	0	0.040	0.002	35.039	0.002	0.002	0.000	0.000	0.000	0.000
231	C	275	TYR	0	-0.077	-0.045	33.900	0.001	0.001	0.000	0.000	0.000	0.000
232	C	276	ASP	-1	-0.823	-0.909	34.232	0.010	0.010	0.000	0.000	0.000	0.000
233	C	277	SER	0	-0.006	-0.012	33.947	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	278	ILE	0	-0.024	-0.008	34.542	0.003	0.003	0.000	0.000	0.000	0.000
235	C	279	PRO	0	0.036	0.007	32.125	0.001	0.001	0.000	0.000	0.000	0.000
236	C	280	GLN	0	0.037	0.014	34.689	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	281	GLU	-1	-0.868	-0.905	37.975	0.009	0.009	0.000	0.000	0.000	0.000
238	C	282	LEU	0	0.069	0.055	32.467	0.001	0.001	0.000	0.000	0.000	0.000
239	C	283	PHE	0	-0.034	-0.036	32.283	0.002	0.002	0.000	0.000	0.000	0.000
240	C	284	ARG	1	0.859	0.910	37.554	-0.021	-0.021	0.000	0.000	0.000	0.000
241	C	285	LYS	1	0.883	0.956	39.124	-0.006	-0.006	0.000	0.000	0.000	0.000
242	C	286	ILE	0	-0.009	0.000	34.467	0.000	0.000	0.000	0.000	0.000	0.000
243	C	287	LYS	1	0.803	0.876	38.880	-0.046	-0.046	0.000	0.000	0.000	0.000
244	C	288	ALA	0	-0.013	0.002	41.582	0.001	0.001	0.000	0.000	0.000	0.000
245	C	289	ALA	0	-0.023	-0.005	41.572	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	290	GLU	-1	-0.902	-0.951	42.365	0.006	0.006	0.000	0.000	0.000	0.000
247	C	291	TYR	0	0.002	-0.003	40.282	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	292	THR	0	0.000	-0.007	42.037	0.000	0.000	0.000	0.000	0.000	0.000
249	C	293	ILE	0	0.035	0.012	42.093	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	294	PRO	0	-0.040	-0.023	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	295	GLU	-1	-0.881	-0.938	43.417	-0.015	-0.015	0.000	0.000	0.000	0.000
252	C	296	ASP	-1	-0.877	-0.910	39.944	-0.039	-0.039	0.000	0.000	0.000	0.000
253	C	297	GLY	0	0.052	0.020	40.740	-0.003	-0.003	0.000	0.000	0.000	0.000
254	C	298	ARG	1	0.838	0.904	41.766	0.024	0.024	0.000	0.000	0.000	0.000
255	C	299	VAL	0	0.001	0.005	43.110	0.002	0.002	0.000	0.000	0.000	0.000
256	C	300	SER	0	0.017	0.016	44.503	0.002	0.002	0.000	0.000	0.000	0.000
257	C	301	GLU	-1	-0.725	-0.852	45.636	0.004	0.004	0.000	0.000	0.000	0.000
258	C	302	ASN	0	-0.019	-0.009	46.213	0.003	0.003	0.000	0.000	0.000	0.000
259	C	303	THR	0	-0.020	-0.030	40.683	0.003	0.003	0.000	0.000	0.000	0.000
260	C	304	VAL	0	-0.010	-0.004	42.148	0.002	0.002	0.000	0.000	0.000	0.000
261	C	305	CYM	-1	-0.779	-0.819	44.022	0.015	0.015	0.000	0.000	0.000	0.000
262	C	306	LEU	0	0.011	0.009	39.553	0.003	0.003	0.000	0.000	0.000	0.000
263	C	307	ILE	0	-0.022	-0.013	39.328	0.003	0.003	0.000	0.000	0.000	0.000
264	C	308	ARG	1	0.707	0.768	41.107	-0.004	-0.004	0.000	0.000	0.000	0.000
265	C	309	LYS	1	0.866	0.926	43.868	-0.027	-0.027	0.000	0.000	0.000	0.000
266	C	310	LEU	0	-0.018	-0.004	36.893	0.004	0.004	0.000	0.000	0.000	0.000
267	C	311	LEU	0	-0.041	-0.017	36.832	0.005	0.005	0.000	0.000	0.000	0.000
268	C	312	VAL	0	-0.012	0.005	40.341	-0.002	-0.002	0.000	0.000	0.000	0.000
269	C	313	LEU	0	0.013	-0.012	41.545	0.004	0.004	0.000	0.000	0.000	0.000
270	C	314	ASP	-1	-0.825	-0.910	42.401	0.046	0.046	0.000	0.000	0.000	0.000
271	C	315	PRO	0	-0.044	-0.031	40.130	0.000	0.000	0.000	0.000	0.000	0.000
272	C	316	GLN	0	-0.035	-0.015	41.881	0.006	0.006	0.000	0.000	0.000	0.000
273	C	317	GLN	0	0.058	0.030	44.976	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	318	ARG	1	0.716	0.842	37.215	-0.054	-0.054	0.000	0.000	0.000	0.000
275	C	319	LEU	0	0.012	0.023	41.739	0.003	0.003	0.000	0.000	0.000	0.000
276	C	320	ALA	0	0.002	0.001	38.788	0.003	0.003	0.000	0.000	0.000	0.000
277	C	321	ALA	0	0.011	-0.020	35.161	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	322	ALA	0	0.040	0.025	37.074	-0.003	-0.003	0.000	0.000	0.000	0.000
279	C	323	ASP	-1	-0.800	-0.912	39.689	0.038	0.038	0.000	0.000	0.000	0.000
280	C	324	VAL	0	-0.020	-0.012	37.755	-0.004	-0.004	0.000	0.000	0.000	0.000
281	C	325	LEU	0	-0.019	-0.005	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
282	C	326	GLU	-1	-0.924	-0.961	38.831	0.027	0.027	0.000	0.000	0.000	0.000
283	C	327	ALA	0	0.018	0.021	42.423	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	328	LEU	0	-0.011	-0.019	36.550	-0.004	-0.004	0.000	0.000	0.000	0.000
285	C	329	SER	0	-0.084	-0.052	40.608	-0.004	-0.004	0.000	0.000	0.000	0.000
286	C	330	ALA	0	0.042	0.024	41.624	-0.003	-0.003	0.000	0.000	0.000	0.000
287	C	331	ILE	0	-0.023	0.010	41.967	-0.002	-0.002	0.000	0.000	0.000	0.000
288	C	332	ILE	0	-0.050	-0.032	38.990	-0.004	-0.004	0.000	0.000	0.000	0.000
289	C	333	ALA	0	-0.005	0.001	42.471	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	334	SER	0	-0.054	-0.019	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
291	C	335	TRP	0	-0.005	-0.004	43.237	-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)