FMO DATABASE

FMODB ID: 9G362

Calculation Name: 2YN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YN7

Chain ID: A

ChEMBL ID:

UniProt ID: O50955

Base Structure: X-ray

Registration Date: 2023-06-20

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2708975.20438
FMO2-HF: Nuclear repulsion	2619326.671362
FMO2-HF: Total energy	-89648.533018
FMO2-MP2: Total energy	-89909.779676

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:193:SER)

Summations of interaction energy for fragment #1(A:193:SER)

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.
-0.252	-5.654	17.744	-5.732	-6.609	-0.015

Interaction energy analysis for fragmet #1(A:193:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.004

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	195	LEU	0	-0.001	0.014	3.154	-3.670	-0.585	0.200	-1.297	-1.989	0.004
4	A	196	GLN	0	0.094	0.022	1.549	2.059	-5.423	17.539	-6.015	-4.040	-0.018
5	A	197	THR	0	0.009	0.019	3.011	1.332	0.234	0.006	1.583	-0.491	-0.001
6	A	198	LEU	0	-0.021	-0.002	5.184	0.438	0.531	-0.001	-0.003	-0.089	0.000
7	A	199	LYS	1	0.885	0.933	6.200	-0.391	-0.391	0.000	0.000	0.000	0.000
8	A	200	ASN	0	0.018	0.000	6.921	0.284	0.284	0.000	0.000	0.000	0.000
9	A	201	GLU	-1	-0.956	-0.978	8.719	-0.500	-0.500	0.000	0.000	0.000	0.000
10	A	202	LEU	0	-0.040	-0.018	10.548	0.053	0.053	0.000	0.000	0.000	0.000
11	A	203	ILE	0	0.032	0.019	10.389	0.020	0.020	0.000	0.000	0.000	0.000
12	A	204	ARG	1	0.864	0.940	12.829	0.419	0.419	0.000	0.000	0.000	0.000
13	A	205	ALA	0	-0.003	-0.007	14.625	0.026	0.026	0.000	0.000	0.000	0.000
14	A	206	ILE	0	0.023	0.003	16.186	0.019	0.019	0.000	0.000	0.000	0.000
15	A	207	SER	0	0.024	0.003	17.250	0.020	0.020	0.000	0.000	0.000	0.000
16	A	208	GLU	-1	-0.901	-0.939	17.792	-0.245	-0.245	0.000	0.000	0.000	0.000
17	A	209	GLU	-1	-0.882	-0.958	20.631	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	210	LYS	1	0.932	0.958	21.279	0.050	0.050	0.000	0.000	0.000	0.000
19	A	211	ASN	0	0.003	0.013	22.113	0.014	0.014	0.000	0.000	0.000	0.000
20	A	212	LYS	1	0.923	0.972	24.093	0.090	0.090	0.000	0.000	0.000	0.000
21	A	213	THR	0	-0.077	-0.024	26.333	0.005	0.005	0.000	0.000	0.000	0.000
22	A	214	GLN	0	-0.036	-0.028	26.314	0.007	0.007	0.000	0.000	0.000	0.000
23	A	215	ASN	0	-0.037	-0.012	28.761	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	216	ASN	0	-0.004	0.010	30.730	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	217	PHE	0	-0.038	-0.034	31.952	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	218	GLY	0	0.001	0.012	35.012	0.001	0.001	0.000	0.000	0.000	0.000
27	A	219	PHE	0	0.004	0.014	37.246	0.002	0.002	0.000	0.000	0.000	0.000
28	A	220	ARG	1	0.909	0.942	38.958	0.037	0.037	0.000	0.000	0.000	0.000
29	A	221	GLU	-1	-0.749	-0.798	42.213	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	222	THR	0	-0.009	0.008	43.682	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	223	TYR	0	0.019	-0.009	47.097	0.001	0.001	0.000	0.000	0.000	0.000
32	A	224	ASP	-1	-0.856	-0.938	50.093	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	225	GLN	0	0.005	-0.034	46.235	0.003	0.003	0.000	0.000	0.000	0.000
34	A	226	PHE	0	0.012	-0.018	42.584	0.000	0.000	0.000	0.000	0.000	0.000
35	A	227	LYS	1	0.873	0.939	47.035	0.019	0.019	0.000	0.000	0.000	0.000
36	A	228	MET	0	-0.038	-0.006	43.454	0.003	0.003	0.000	0.000	0.000	0.000
37	A	229	LYS	1	0.863	0.955	48.692	0.015	0.015	0.000	0.000	0.000	0.000
38	A	230	ASP	-1	-0.861	-0.923	50.201	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	231	SER	0	0.066	0.012	50.705	0.001	0.001	0.000	0.000	0.000	0.000
40	A	232	ALA	0	-0.025	-0.016	46.589	0.001	0.001	0.000	0.000	0.000	0.000
41	A	233	PHE	0	-0.041	-0.025	42.513	0.002	0.002	0.000	0.000	0.000	0.000
42	A	234	GLU	-1	-0.860	-0.912	47.238	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	235	LEU	0	-0.086	-0.023	48.839	0.002	0.002	0.000	0.000	0.000	0.000
44	A	236	LEU	0	-0.037	-0.029	43.106	0.003	0.003	0.000	0.000	0.000	0.000
45	A	237	ASP	-1	-0.860	-0.912	46.091	0.001	0.001	0.000	0.000	0.000	0.000
46	A	238	VAL	0	-0.082	-0.048	40.274	0.001	0.001	0.000	0.000	0.000	0.000
47	A	239	ILE	0	0.035	0.014	37.693	0.003	0.003	0.000	0.000	0.000	0.000
48	A	240	SER	0	-0.156	-0.077	35.493	0.003	0.003	0.000	0.000	0.000	0.000
49	A	241	SER	0	-0.069	-0.063	37.507	0.000	0.000	0.000	0.000	0.000	0.000
50	A	242	ALA	0	0.069	0.046	38.019	0.003	0.003	0.000	0.000	0.000	0.000
51	A	243	LYS	1	0.941	0.954	33.048	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	244	VAL	0	-0.053	-0.036	37.788	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	245	TYR	0	-0.013	0.004	40.531	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	246	ASP	-1	-0.845	-0.918	43.043	0.011	0.011	0.000	0.000	0.000	0.000
55	A	247	ARG	1	0.986	0.977	42.759	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	248	SER	0	-0.034	-0.018	45.746	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	249	TYR	0	-0.053	-0.019	46.610	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	250	ALA	0	-0.029	-0.004	44.371	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	251	PRO	0	0.033	0.024	44.355	0.000	0.000	0.000	0.000	0.000	0.000
60	A	252	GLN	0	0.049	0.025	46.177	0.002	0.002	0.000	0.000	0.000	0.000
61	A	253	LEU	0	-0.013	0.016	41.771	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	254	ASN	0	0.052	0.031	45.250	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	255	SER	0	-0.039	-0.029	47.516	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	256	ASN	0	-0.028	-0.023	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	257	THR	0	0.006	0.010	45.902	0.000	0.000	0.000	0.000	0.000	0.000
66	A	258	PRO	0	0.032	0.000	42.208	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	259	GLU	-1	-0.896	-0.950	40.396	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	260	ALA	0	0.020	0.014	40.665	0.001	0.001	0.000	0.000	0.000	0.000
69	A	261	GLU	-1	-0.927	-0.952	41.396	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	262	ASN	0	-0.065	-0.034	34.638	0.002	0.002	0.000	0.000	0.000	0.000
71	A	263	GLU	-1	-0.706	-0.849	36.978	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	264	ARG	1	0.802	0.864	38.285	0.019	0.019	0.000	0.000	0.000	0.000
73	A	265	ASN	0	-0.026	-0.034	36.269	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	266	LYS	1	0.882	0.967	32.142	0.015	0.015	0.000	0.000	0.000	0.000
75	A	267	PHE	0	0.035	0.009	34.963	0.001	0.001	0.000	0.000	0.000	0.000
76	A	268	TYR	0	-0.027	-0.060	36.987	0.000	0.000	0.000	0.000	0.000	0.000
77	A	269	ALA	0	0.045	0.032	31.623	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	270	LEU	0	-0.090	-0.020	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	271	MET	0	-0.082	-0.027	33.786	0.002	0.002	0.000	0.000	0.000	0.000
80	A	272	ASP	-1	-0.894	-0.944	31.230	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	273	PHE	0	-0.082	-0.052	31.682	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	274	ASP	-1	-0.874	-0.915	36.043	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	275	GLN	0	0.020	-0.014	38.108	0.006	0.006	0.000	0.000	0.000	0.000
84	A	276	TYR	0	-0.011	-0.014	41.540	0.002	0.002	0.000	0.000	0.000	0.000
85	A	277	LYS	1	0.910	0.975	36.593	0.025	0.025	0.000	0.000	0.000	0.000
86	A	278	ILE	0	-0.040	-0.024	38.422	0.004	0.004	0.000	0.000	0.000	0.000
87	A	279	GLU	-1	-0.867	-0.917	42.226	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	280	GLN	0	0.038	0.010	44.238	0.002	0.002	0.000	0.000	0.000	0.000
89	A	281	PHE	0	0.004	-0.019	42.715	0.003	0.003	0.000	0.000	0.000	0.000
90	A	282	GLY	0	0.028	-0.007	45.021	0.002	0.002	0.000	0.000	0.000	0.000
91	A	283	SER	0	-0.024	0.000	47.097	0.002	0.002	0.000	0.000	0.000	0.000
92	A	284	ILE	0	0.001	0.003	46.840	0.001	0.001	0.000	0.000	0.000	0.000
93	A	285	MET	0	-0.078	-0.038	46.186	0.003	0.003	0.000	0.000	0.000	0.000
94	A	286	GLU	-1	-0.893	-0.954	49.568	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	287	ALA	0	-0.021	-0.002	52.635	0.001	0.001	0.000	0.000	0.000	0.000
96	A	288	LEU	0	-0.039	-0.029	49.785	0.001	0.001	0.000	0.000	0.000	0.000
97	A	289	TYR	0	-0.016	-0.030	52.836	0.002	0.002	0.000	0.000	0.000	0.000
98	A	290	ASN	0	-0.015	0.012	54.764	0.000	0.000	0.000	0.000	0.000	0.000
99	A	291	GLU	-1	-0.931	-0.952	57.663	0.002	0.002	0.000	0.000	0.000	0.000
100	A	292	ASN	0	0.047	0.001	57.076	0.001	0.001	0.000	0.000	0.000	0.000
101	A	293	GLN	0	-0.021	0.000	56.708	0.000	0.000	0.000	0.000	0.000	0.000
102	A	294	ASN	0	-0.060	-0.046	53.280	0.003	0.003	0.000	0.000	0.000	0.000
103	A	295	HIS	0	-0.016	-0.010	52.101	0.001	0.001	0.000	0.000	0.000	0.000
104	A	296	SER	0	-0.025	-0.024	50.614	0.000	0.000	0.000	0.000	0.000	0.000
105	A	297	LEU	0	0.035	0.033	47.677	0.001	0.001	0.000	0.000	0.000	0.000
106	A	298	ILE	0	0.035	0.034	47.202	0.000	0.000	0.000	0.000	0.000	0.000
107	A	299	ARG	1	0.927	0.952	46.230	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	300	GLU	-1	-0.902	-0.937	43.892	0.020	0.020	0.000	0.000	0.000	0.000
109	A	301	LEU	0	-0.031	-0.033	42.923	0.001	0.001	0.000	0.000	0.000	0.000
110	A	302	MET	0	0.021	0.017	41.540	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	303	ILE	0	0.015	0.023	40.355	0.000	0.000	0.000	0.000	0.000	0.000
112	A	304	SER	0	-0.052	-0.017	38.529	0.001	0.001	0.000	0.000	0.000	0.000
113	A	305	GLY	0	0.074	0.036	36.746	0.002	0.002	0.000	0.000	0.000	0.000
114	A	306	LEU	0	0.033	0.013	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	307	GLY	0	-0.019	-0.011	35.363	0.000	0.000	0.000	0.000	0.000	0.000
116	A	308	THR	0	-0.072	-0.070	31.755	0.005	0.005	0.000	0.000	0.000	0.000
117	A	309	GLN	0	-0.004	-0.016	29.689	0.004	0.004	0.000	0.000	0.000	0.000
118	A	310	ILE	0	0.033	0.021	30.572	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	311	SER	0	-0.004	-0.003	29.842	0.004	0.004	0.000	0.000	0.000	0.000
120	A	312	PHE	0	-0.028	-0.011	24.676	0.007	0.007	0.000	0.000	0.000	0.000
121	A	313	GLU	-1	-0.794	-0.902	25.796	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	314	LEU	0	-0.020	-0.007	25.987	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	315	ALA	0	0.022	0.012	24.126	0.009	0.009	0.000	0.000	0.000	0.000
124	A	316	LEU	0	-0.017	-0.008	21.272	0.011	0.011	0.000	0.000	0.000	0.000
125	A	317	GLU	-1	-0.879	-0.944	20.769	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	318	GLU	-1	-0.928	-0.978	21.724	0.096	0.096	0.000	0.000	0.000	0.000
127	A	319	ILE	0	-0.045	-0.033	16.783	0.027	0.027	0.000	0.000	0.000	0.000
128	A	320	ASN	0	0.007	0.001	17.076	0.024	0.024	0.000	0.000	0.000	0.000
129	A	321	LYS	1	0.980	0.992	17.142	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	322	LYS	1	0.869	0.958	17.535	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	323	ILE	0	-0.013	-0.005	11.783	0.072	0.072	0.000	0.000	0.000	0.000
132	A	324	GLU	-1	-0.963	-0.971	13.477	0.089	0.089	0.000	0.000	0.000	0.000
133	A	325	ILE	0	0.002	-0.002	15.527	0.024	0.024	0.000	0.000	0.000	0.000
134	A	326	PHE	0	0.024	-0.001	13.429	0.036	0.036	0.000	0.000	0.000	0.000
135	A	327	ASN	0	0.050	0.017	9.595	0.322	0.322	0.000	0.000	0.000	0.000
136	A	328	GLN	0	0.020	0.009	12.139	0.053	0.053	0.000	0.000	0.000	0.000
137	A	329	ASP	-1	-0.893	-0.935	14.925	0.332	0.332	0.000	0.000	0.000	0.000
138	A	330	TYR	0	-0.071	-0.042	5.572	0.255	0.255	0.000	0.000	0.000	0.000
139	A	331	LEU	0	-0.043	-0.020	10.127	0.000	0.000	0.000	0.000	0.000	0.000
140	A	332	ASN	0	-0.074	-0.036	12.406	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	333	ALA	0	-0.031	-0.016	13.600	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	334	LYS	1	0.949	0.978	14.580	-0.248	-0.248	0.000	0.000	0.000	0.000
143	A	335	ILE	0	-0.036	-0.009	12.572	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	336	ASN	0	0.099	0.064	11.601	0.177	0.177	0.000	0.000	0.000	0.000
145	A	337	SER	0	0.033	-0.015	6.670	-0.138	-0.138	0.000	0.000	0.000	0.000
146	A	338	PHE	0	0.018	0.018	8.769	0.105	0.105	0.000	0.000	0.000	0.000
147	A	339	ASP	-1	-0.853	-0.935	11.346	0.556	0.556	0.000	0.000	0.000	0.000
148	A	340	PHE	0	0.034	0.006	7.911	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	341	THR	0	-0.038	-0.032	8.249	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	342	MET	0	-0.042	-0.021	10.030	-0.166	-0.166	0.000	0.000	0.000	0.000
151	A	343	LYS	1	0.980	1.004	13.640	-0.542	-0.542	0.000	0.000	0.000	0.000
152	A	344	LEU	0	0.000	0.006	8.382	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	345	LYS	1	0.923	0.961	11.707	-0.736	-0.736	0.000	0.000	0.000	0.000
154	A	346	GLU	-1	-0.925	-0.963	13.624	0.207	0.207	0.000	0.000	0.000	0.000
155	A	347	LEU	0	0.003	0.001	14.254	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	348	LYS	1	0.951	0.976	12.954	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	349	SER	0	-0.074	-0.037	15.829	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	350	LYS	1	0.953	0.972	18.859	-0.180	-0.180	0.000	0.000	0.000	0.000
159	A	351	LEU	0	0.025	0.014	17.258	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	352	ASN	0	-0.007	-0.023	17.878	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	353	GLN	0	0.026	0.032	21.342	0.000	0.000	0.000	0.000	0.000	0.000
162	A	354	ILE	0	-0.014	-0.010	22.953	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	355	LEU	0	-0.027	0.000	20.851	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	356	ASP	-1	-0.913	-0.954	25.096	0.015	0.015	0.000	0.000	0.000	0.000
165	A	357	LYS	1	0.898	0.955	27.111	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	358	ARG	1	0.862	0.929	28.036	0.027	0.027	0.000	0.000	0.000	0.000
167	A	359	LYS	1	0.881	0.939	25.357	0.031	0.031	0.000	0.000	0.000	0.000
168	A	360	GLU	-1	-0.927	-0.980	30.727	0.014	0.014	0.000	0.000	0.000	0.000
169	A	361	TRP	0	-0.004	-0.003	33.058	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	362	SER	0	0.037	0.009	33.496	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	363	ARG	1	0.960	0.988	29.087	0.004	0.004	0.000	0.000	0.000	0.000
172	A	364	GLN	0	-0.003	0.011	36.585	0.000	0.000	0.000	0.000	0.000	0.000
173	A	365	ALA	0	-0.010	-0.001	38.579	0.000	0.000	0.000	0.000	0.000	0.000
174	A	366	ASP	-1	-0.829	-0.905	37.123	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	367	GLY	0	-0.037	-0.011	40.407	0.000	0.000	0.000	0.000	0.000	0.000
176	A	368	LEU	0	-0.016	-0.013	42.557	0.000	0.000	0.000	0.000	0.000	0.000
177	A	369	ILE	0	0.024	0.015	41.843	0.000	0.000	0.000	0.000	0.000	0.000
178	A	370	ALA	0	-0.014	-0.002	44.028	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	371	ASN	0	-0.132	-0.060	45.869	0.000	0.000	0.000	0.000	0.000	0.000
180	A	372	ALA	0	0.069	0.019	48.281	0.000	0.000	0.000	0.000	0.000	0.000
181	A	373	SER	0	-0.050	-0.023	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	374	SER	0	-0.019	-0.005	49.570	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	375	ASN	0	0.010	-0.007	52.439	0.000	0.000	0.000	0.000	0.000	0.000
184	A	376	SER	0	0.090	0.058	52.100	0.001	0.001	0.000	0.000	0.000	0.000
185	A	377	SER	0	-0.010	-0.010	54.223	0.001	0.001	0.000	0.000	0.000	0.000
186	A	378	LEU	0	-0.041	-0.011	57.090	0.000	0.000	0.000	0.000	0.000	0.000
187	A	379	SER	0	-0.089	-0.043	56.454	0.001	0.001	0.000	0.000	0.000	0.000
188	A	380	ASP	-1	-0.805	-0.884	58.587	0.003	0.003	0.000	0.000	0.000	0.000
189	A	381	SER	0	0.083	0.037	56.963	0.000	0.000	0.000	0.000	0.000	0.000
190	A	382	LYS	1	0.997	1.009	56.113	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	383	SER	0	-0.090	-0.091	56.043	0.001	0.001	0.000	0.000	0.000	0.000
192	A	384	LEU	0	0.044	0.041	51.117	0.001	0.001	0.000	0.000	0.000	0.000
193	A	385	ALA	0	0.061	0.030	51.773	0.001	0.001	0.000	0.000	0.000	0.000
194	A	386	GLU	-1	-0.905	-0.963	51.286	0.013	0.013	0.000	0.000	0.000	0.000
195	A	387	TYR	0	0.030	0.023	47.611	0.002	0.002	0.000	0.000	0.000	0.000
196	A	388	ILE	0	0.056	0.030	46.102	0.001	0.001	0.000	0.000	0.000	0.000
197	A	389	LYS	1	0.834	0.898	46.700	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	390	LYS	1	0.846	0.944	47.542	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	391	ARG	1	0.874	0.927	45.731	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	392	TYR	0	-0.002	-0.004	42.137	0.000	0.000	0.000	0.000	0.000	0.000
201	A	393	LEU	0	0.021	0.028	42.025	0.000	0.000	0.000	0.000	0.000	0.000
202	A	394	ASP	-1	-0.853	-0.923	41.835	0.026	0.026	0.000	0.000	0.000	0.000
203	A	395	ASN	0	-0.054	-0.032	38.229	0.006	0.006	0.000	0.000	0.000	0.000
204	A	396	MET	0	-0.044	-0.013	37.280	0.001	0.001	0.000	0.000	0.000	0.000
205	A	397	GLN	0	-0.007	-0.032	37.348	0.001	0.001	0.000	0.000	0.000	0.000
206	A	398	ASN	0	0.002	0.001	36.153	0.004	0.004	0.000	0.000	0.000	0.000
207	A	399	ALA	0	-0.022	0.001	33.204	0.004	0.004	0.000	0.000	0.000	0.000
208	A	400	ARG	1	0.987	0.998	32.592	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	401	GLN	0	0.002	-0.010	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	402	SER	0	-0.035	-0.007	30.148	0.006	0.006	0.000	0.000	0.000	0.000
211	A	403	VAL	0	-0.014	0.001	27.828	0.007	0.007	0.000	0.000	0.000	0.000
212	A	404	LEU	0	-0.021	0.003	28.619	0.005	0.005	0.000	0.000	0.000	0.000
213	A	405	GLU	-1	-0.901	-0.967	30.099	0.075	0.075	0.000	0.000	0.000	0.000
214	A	406	ALA	0	-0.022	0.000	25.071	0.011	0.011	0.000	0.000	0.000	0.000
215	A	407	TYR	0	0.028	0.004	25.389	0.011	0.011	0.000	0.000	0.000	0.000
216	A	408	ILE	0	0.014	0.001	26.381	0.008	0.008	0.000	0.000	0.000	0.000
217	A	409	SER	0	-0.093	-0.043	25.244	0.013	0.013	0.000	0.000	0.000	0.000
218	A	410	ILE	0	-0.005	0.003	20.674	0.020	0.020	0.000	0.000	0.000	0.000
219	A	411	MET	0	-0.054	-0.013	22.616	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:193:SER)