FMO DATABASE

FMODB ID: 7263K

Calculation Name: 5N9J-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: E

ChEMBL ID:

UniProt ID: P87310

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	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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1577680.71004
FMO2-HF: Nuclear repulsion	1495548.021917
FMO2-HF: Total energy	-82132.688123
FMO2-MP2: Total energy	-82370.546267

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(E:10:PHE)

Summations of interaction energy for fragment #1(E:10:PHE)

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.
0.196	2.195	-0.011	-0.947	-1.041	0.004

Interaction energy analysis for fragmet #1(E:10:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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	E	12	ALA	0	-0.014	-0.006	3.825	1.180	3.179	-0.011	-0.947	-1.041	0.004
4	E	13	PHE	0	0.010	0.000	6.560	-0.638	-0.638	0.000	0.000	0.000	0.000
5	E	14	PRO	0	0.001	0.014	10.331	0.134	0.134	0.000	0.000	0.000	0.000
6	E	15	PRO	0	0.009	0.006	13.161	-0.002	-0.002	0.000	0.000	0.000	0.000
7	E	16	PRO	0	0.017	0.008	14.965	-0.072	-0.072	0.000	0.000	0.000	0.000
8	E	17	PRO	0	0.019	0.003	18.465	0.005	0.005	0.000	0.000	0.000	0.000
9	E	18	PRO	0	0.050	0.008	21.507	0.004	0.004	0.000	0.000	0.000	0.000
10	E	19	TYR	0	0.050	0.013	22.829	0.000	0.000	0.000	0.000	0.000	0.000
11	E	20	TYR	0	0.004	0.002	19.267	-0.004	-0.004	0.000	0.000	0.000	0.000
12	E	21	LYS	1	0.946	0.976	20.114	-0.362	-0.362	0.000	0.000	0.000	0.000
13	E	22	LEU	0	-0.028	-0.001	24.022	-0.011	-0.011	0.000	0.000	0.000	0.000
14	E	23	PHE	0	0.012	0.007	27.300	-0.020	-0.020	0.000	0.000	0.000	0.000
15	E	24	THR	0	0.019	0.020	28.406	0.004	0.004	0.000	0.000	0.000	0.000
16	E	25	ARG	1	1.001	0.978	31.038	-0.121	-0.121	0.000	0.000	0.000	0.000
17	E	26	GLU	-1	-0.887	-0.933	33.844	0.095	0.095	0.000	0.000	0.000	0.000
18	E	27	ASN	0	0.063	0.017	32.548	0.002	0.002	0.000	0.000	0.000	0.000
19	E	28	ILE	0	-0.060	-0.031	32.285	-0.004	-0.004	0.000	0.000	0.000	0.000
20	E	29	GLU	-1	-0.862	-0.944	36.261	0.078	0.078	0.000	0.000	0.000	0.000
21	E	30	LYS	1	0.884	0.953	38.738	-0.094	-0.094	0.000	0.000	0.000	0.000
22	E	31	VAL	0	-0.036	-0.016	37.568	-0.004	-0.004	0.000	0.000	0.000	0.000
23	E	32	ILE	0	-0.004	0.018	40.281	-0.004	-0.004	0.000	0.000	0.000	0.000
24	E	33	SER	0	-0.021	-0.018	42.348	-0.005	-0.005	0.000	0.000	0.000	0.000
25	E	34	ASN	0	-0.049	-0.042	42.901	-0.002	-0.002	0.000	0.000	0.000	0.000
26	E	35	MET	0	-0.030	-0.015	44.161	-0.002	-0.002	0.000	0.000	0.000	0.000
27	E	36	GLU	-1	-0.934	-0.970	45.821	0.049	0.049	0.000	0.000	0.000	0.000
28	E	37	LYS	1	0.868	0.945	48.029	-0.058	-0.058	0.000	0.000	0.000	0.000
29	E	38	GLU	-1	-0.844	-0.892	46.785	0.060	0.060	0.000	0.000	0.000	0.000
30	E	55	GLU	-1	-0.885	-0.953	42.777	0.072	0.072	0.000	0.000	0.000	0.000
31	E	56	ILE	0	0.034	0.013	37.517	0.004	0.004	0.000	0.000	0.000	0.000
32	E	57	GLU	-1	-0.816	-0.906	38.563	0.085	0.085	0.000	0.000	0.000	0.000
33	E	58	SER	0	0.007	-0.012	39.817	0.001	0.001	0.000	0.000	0.000	0.000
34	E	59	LEU	0	-0.006	-0.003	36.524	0.001	0.001	0.000	0.000	0.000	0.000
35	E	60	ALA	0	-0.018	0.002	35.375	0.007	0.007	0.000	0.000	0.000	0.000
36	E	61	LYS	1	0.818	0.888	35.743	-0.065	-0.065	0.000	0.000	0.000	0.000
37	E	62	LEU	0	-0.045	-0.031	37.032	0.000	0.000	0.000	0.000	0.000	0.000
38	E	63	PHE	0	-0.010	-0.002	28.354	0.004	0.004	0.000	0.000	0.000	0.000
39	E	64	LYS	1	0.797	0.915	31.654	-0.129	-0.129	0.000	0.000	0.000	0.000
40	E	65	LYS	1	0.941	0.986	34.712	-0.073	-0.073	0.000	0.000	0.000	0.000
41	E	66	PRO	0	0.029	0.007	33.807	0.005	0.005	0.000	0.000	0.000	0.000
42	E	67	SER	0	-0.061	-0.036	34.733	-0.003	-0.003	0.000	0.000	0.000	0.000
43	E	68	CYS	0	0.024	0.028	35.081	0.002	0.002	0.000	0.000	0.000	0.000
44	E	69	LEU	0	0.004	0.006	34.454	-0.002	-0.002	0.000	0.000	0.000	0.000
45	E	70	THR	0	-0.010	-0.007	36.940	-0.001	-0.001	0.000	0.000	0.000	0.000
46	E	71	SER	0	0.000	-0.015	38.031	-0.004	-0.004	0.000	0.000	0.000	0.000
47	E	72	GLY	0	0.043	0.026	37.345	0.003	0.003	0.000	0.000	0.000	0.000
48	E	73	THR	0	-0.032	-0.020	32.168	0.001	0.001	0.000	0.000	0.000	0.000
49	E	74	TYR	0	0.006	0.007	26.948	0.005	0.005	0.000	0.000	0.000	0.000
50	E	75	GLN	0	-0.006	0.009	25.453	-0.004	-0.004	0.000	0.000	0.000	0.000
51	E	76	MET	0	0.005	0.010	22.353	0.013	0.013	0.000	0.000	0.000	0.000
52	E	186	PRO	0	-0.011	-0.035	32.258	0.002	0.002	0.000	0.000	0.000	0.000
53	E	187	LEU	0	-0.038	-0.011	33.436	0.002	0.002	0.000	0.000	0.000	0.000
54	E	188	ASP	-1	-0.933	-0.946	35.933	0.018	0.018	0.000	0.000	0.000	0.000
55	E	189	SER	0	-0.025	-0.022	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
56	E	190	GLN	0	-0.041	-0.013	35.034	0.002	0.002	0.000	0.000	0.000	0.000
57	E	191	ASP	-1	-0.807	-0.922	37.091	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	192	THR	0	0.009	-0.023	40.053	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	193	GLY	0	-0.016	-0.006	41.699	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	194	ALA	0	-0.034	-0.013	39.974	0.000	0.000	0.000	0.000	0.000	0.000
61	E	195	VAL	0	-0.074	-0.015	37.096	0.000	0.000	0.000	0.000	0.000	0.000
62	E	196	SER	0	-0.035	-0.035	39.632	-0.002	-0.002	0.000	0.000	0.000	0.000
63	E	197	ALA	0	0.008	0.012	42.638	0.001	0.001	0.000	0.000	0.000	0.000
64	E	198	SER	0	0.010	0.002	45.899	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	199	SER	0	-0.062	-0.053	47.286	0.001	0.001	0.000	0.000	0.000	0.000
66	E	200	VAL	0	0.003	0.001	49.697	0.000	0.000	0.000	0.000	0.000	0.000
67	E	201	ASN	0	-0.031	-0.013	50.074	0.001	0.001	0.000	0.000	0.000	0.000
68	E	202	GLU	-1	-0.821	-0.899	50.350	-0.008	-0.008	0.000	0.000	0.000	0.000
69	E	203	GLY	0	0.070	0.040	52.357	0.001	0.001	0.000	0.000	0.000	0.000
70	E	204	PHE	0	-0.057	-0.039	53.857	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	205	ARG	1	0.897	0.938	55.389	0.003	0.003	0.000	0.000	0.000	0.000
72	E	206	ALA	0	0.040	0.016	56.608	-0.001	-0.001	0.000	0.000	0.000	0.000
73	E	207	ASP	-1	-0.851	-0.921	57.005	-0.002	-0.002	0.000	0.000	0.000	0.000
74	E	208	GLN	0	0.020	0.007	58.092	0.000	0.000	0.000	0.000	0.000	0.000
75	E	209	LYS	1	0.882	0.950	56.429	0.004	0.004	0.000	0.000	0.000	0.000
76	E	210	SER	0	-0.013	0.015	57.184	0.000	0.000	0.000	0.000	0.000	0.000
77	E	211	LYS	1	0.912	0.948	57.832	0.009	0.009	0.000	0.000	0.000	0.000
78	E	212	ASP	-1	-0.808	-0.888	60.059	-0.006	-0.006	0.000	0.000	0.000	0.000
79	E	213	GLY	0	-0.066	-0.057	61.557	-0.001	-0.001	0.000	0.000	0.000	0.000
80	E	214	GLU	-1	-0.889	-0.927	60.780	-0.009	-0.009	0.000	0.000	0.000	0.000
81	E	215	THR	0	-0.011	-0.029	62.785	-0.001	-0.001	0.000	0.000	0.000	0.000
82	E	216	SER	0	0.016	0.018	59.293	0.000	0.000	0.000	0.000	0.000	0.000
83	E	217	ASP	-1	-0.752	-0.844	58.429	-0.017	-0.017	0.000	0.000	0.000	0.000
84	E	218	LEU	0	-0.052	-0.014	61.768	0.000	0.000	0.000	0.000	0.000	0.000
85	E	219	ILE	0	-0.016	0.021	58.293	0.000	0.000	0.000	0.000	0.000	0.000
86	E	220	LYS	1	1.026	1.001	61.406	0.009	0.009	0.000	0.000	0.000	0.000
87	E	221	ILE	0	-0.045	-0.014	55.787	0.000	0.000	0.000	0.000	0.000	0.000
88	E	222	PRO	0	0.009	-0.024	54.557	0.001	0.001	0.000	0.000	0.000	0.000
89	E	223	ARG	1	0.948	0.970	55.631	0.006	0.006	0.000	0.000	0.000	0.000
90	E	224	ARG	1	0.777	0.855	48.563	0.006	0.006	0.000	0.000	0.000	0.000
91	E	225	ALA	0	0.024	0.010	50.635	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	226	TYR	0	-0.039	-0.018	51.686	-0.002	-0.002	0.000	0.000	0.000	0.000
93	E	227	GLU	-1	-0.826	-0.922	51.071	-0.012	-0.012	0.000	0.000	0.000	0.000
94	E	228	LEU	0	0.024	0.015	46.457	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	229	ARG	1	0.889	0.938	49.151	0.016	0.016	0.000	0.000	0.000	0.000
96	E	230	PHE	0	-0.057	-0.012	50.804	-0.001	-0.001	0.000	0.000	0.000	0.000
97	E	231	LEU	0	0.079	0.031	46.853	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	232	SER	0	-0.055	-0.008	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	233	ARG	1	0.835	0.855	47.680	0.017	0.017	0.000	0.000	0.000	0.000
100	E	234	SER	0	0.026	0.021	50.006	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	235	LEU	0	0.015	0.016	42.397	-0.001	-0.001	0.000	0.000	0.000	0.000
102	E	236	MET	0	-0.008	-0.012	46.783	-0.001	-0.001	0.000	0.000	0.000	0.000
103	E	237	LEU	0	-0.006	-0.006	47.845	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	238	ASN	0	0.016	0.005	47.233	0.000	0.000	0.000	0.000	0.000	0.000
105	E	239	PHE	0	0.021	0.010	41.208	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	240	LEU	0	-0.009	0.003	46.190	-0.001	-0.001	0.000	0.000	0.000	0.000
107	E	241	GLU	-1	-0.845	-0.927	49.146	-0.021	-0.021	0.000	0.000	0.000	0.000
108	E	242	LEU	0	-0.030	-0.004	41.868	0.000	0.000	0.000	0.000	0.000	0.000
109	E	243	LEU	0	0.024	0.000	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
110	E	244	GLY	0	-0.016	-0.007	46.873	0.000	0.000	0.000	0.000	0.000	0.000
111	E	245	ILE	0	-0.048	-0.025	46.824	0.000	0.000	0.000	0.000	0.000	0.000
112	E	246	MET	0	-0.009	0.003	42.686	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	247	ALA	0	-0.036	-0.011	46.435	0.000	0.000	0.000	0.000	0.000	0.000
114	E	248	LYS	1	0.867	0.941	48.966	0.024	0.024	0.000	0.000	0.000	0.000
115	E	249	ALA	0	0.004	0.000	49.584	0.001	0.001	0.000	0.000	0.000	0.000
116	E	250	PRO	0	0.099	0.048	44.354	0.000	0.000	0.000	0.000	0.000	0.000
117	E	251	GLU	-1	-0.916	-0.965	44.593	-0.027	-0.027	0.000	0.000	0.000	0.000
118	E	252	GLN	0	-0.010	-0.016	45.681	0.002	0.002	0.000	0.000	0.000	0.000
119	E	253	PHE	0	-0.039	-0.009	39.020	0.001	0.001	0.000	0.000	0.000	0.000
120	E	254	PRO	0	0.003	-0.001	41.945	0.000	0.000	0.000	0.000	0.000	0.000
121	E	255	SER	0	0.026	0.016	43.183	0.001	0.001	0.000	0.000	0.000	0.000
122	E	256	LYS	1	0.895	0.934	45.783	0.021	0.021	0.000	0.000	0.000	0.000
123	E	257	VAL	0	-0.001	-0.005	40.035	0.000	0.000	0.000	0.000	0.000	0.000
124	E	258	GLU	-1	-0.820	-0.889	40.628	-0.020	-0.020	0.000	0.000	0.000	0.000
125	E	259	ASN	0	-0.035	-0.014	43.171	0.001	0.001	0.000	0.000	0.000	0.000
126	E	260	ILE	0	-0.036	-0.021	40.789	0.000	0.000	0.000	0.000	0.000	0.000
127	E	261	ARG	1	0.882	0.934	38.112	0.019	0.019	0.000	0.000	0.000	0.000
128	E	262	VAL	0	0.045	0.016	40.819	0.001	0.001	0.000	0.000	0.000	0.000
129	E	263	LEU	0	-0.006	0.013	43.370	0.001	0.001	0.000	0.000	0.000	0.000
130	E	264	LEU	0	-0.014	-0.007	38.123	0.000	0.000	0.000	0.000	0.000	0.000
131	E	265	LEU	0	0.005	-0.006	37.230	0.000	0.000	0.000	0.000	0.000	0.000
132	E	266	ASN	0	-0.006	0.018	40.612	0.003	0.003	0.000	0.000	0.000	0.000
133	E	267	LEU	0	0.006	-0.004	42.015	0.001	0.001	0.000	0.000	0.000	0.000
134	E	268	HIS	0	-0.024	-0.006	35.880	0.002	0.002	0.000	0.000	0.000	0.000
135	E	269	HIS	0	0.042	0.057	40.448	0.001	0.001	0.000	0.000	0.000	0.000
136	E	270	LEU	0	0.031	0.008	42.014	0.001	0.001	0.000	0.000	0.000	0.000
137	E	271	ILE	0	-0.018	-0.018	40.063	0.001	0.001	0.000	0.000	0.000	0.000
138	E	272	ASN	0	-0.023	-0.023	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
139	E	273	ASP	-1	-0.808	-0.884	41.147	-0.002	-0.002	0.000	0.000	0.000	0.000
140	E	274	TYR	0	-0.070	-0.039	44.158	0.001	0.001	0.000	0.000	0.000	0.000
141	E	275	ARG	1	0.900	0.957	36.489	0.020	0.020	0.000	0.000	0.000	0.000
142	E	276	PRO	0	0.041	0.029	42.127	0.000	0.000	0.000	0.000	0.000	0.000
143	E	277	HIS	0	-0.001	-0.017	43.145	0.002	0.002	0.000	0.000	0.000	0.000
144	E	278	GLN	0	0.035	0.021	39.550	-0.001	-0.001	0.000	0.000	0.000	0.000
145	E	279	SER	0	0.004	-0.002	39.181	0.000	0.000	0.000	0.000	0.000	0.000
146	E	280	ARG	1	0.929	0.975	41.372	0.001	0.001	0.000	0.000	0.000	0.000
147	E	281	GLU	-1	-0.883	-0.937	44.398	-0.010	-0.010	0.000	0.000	0.000	0.000
148	E	282	SER	0	0.017	0.004	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
149	E	283	LEU	0	-0.026	-0.007	41.307	0.000	0.000	0.000	0.000	0.000	0.000
150	E	284	ILE	0	-0.015	-0.009	42.977	0.001	0.001	0.000	0.000	0.000	0.000
151	E	285	MET	0	0.030	0.024	44.167	0.000	0.000	0.000	0.000	0.000	0.000
152	E	286	LEU	0	-0.030	-0.014	39.538	0.000	0.000	0.000	0.000	0.000	0.000
153	E	287	LEU	0	0.002	-0.010	43.367	0.001	0.001	0.000	0.000	0.000	0.000
154	E	288	GLU	-1	-0.940	-0.964	45.990	-0.005	-0.005	0.000	0.000	0.000	0.000
155	E	289	LYS	1	0.953	0.978	40.667	0.005	0.005	0.000	0.000	0.000	0.000
156	E	290	GLN	0	-0.077	-0.035	44.363	0.000	0.000	0.000	0.000	0.000	0.000
157	E	291	LEU	0	0.053	0.024	46.073	0.001	0.001	0.000	0.000	0.000	0.000
158	E	292	LYS	1	1.002	1.011	48.719	0.009	0.009	0.000	0.000	0.000	0.000
159	E	293	HIS	0	-0.055	-0.016	45.014	0.000	0.000	0.000	0.000	0.000	0.000
160	E	294	GLU	-1	-0.875	-0.941	48.231	0.006	0.006	0.000	0.000	0.000	0.000
161	E	295	GLU	-1	-0.928	-0.965	50.325	-0.002	-0.002	0.000	0.000	0.000	0.000
162	E	296	SER	0	-0.077	-0.065	50.583	0.000	0.000	0.000	0.000	0.000	0.000
163	E	297	GLN	0	-0.043	-0.014	48.972	0.000	0.000	0.000	0.000	0.000	0.000
164	E	298	VAL	0	0.031	0.015	51.579	0.000	0.000	0.000	0.000	0.000	0.000
165	E	299	GLU	-1	-0.847	-0.907	54.742	0.000	0.000	0.000	0.000	0.000	0.000
166	E	300	LEU	0	-0.004	-0.002	51.165	0.000	0.000	0.000	0.000	0.000	0.000
167	E	301	LEU	0	0.020	0.023	52.894	0.000	0.000	0.000	0.000	0.000	0.000
168	E	302	ARG	1	0.864	0.909	55.466	-0.001	-0.001	0.000	0.000	0.000	0.000
169	E	303	THR	0	-0.085	-0.047	57.396	0.000	0.000	0.000	0.000	0.000	0.000
170	E	304	HIS	0	0.017	0.009	55.367	0.000	0.000	0.000	0.000	0.000	0.000
171	E	305	ASN	0	0.025	0.000	57.850	0.000	0.000	0.000	0.000	0.000	0.000
172	E	306	ARG	1	0.822	0.889	60.050	0.002	0.002	0.000	0.000	0.000	0.000
173	E	307	GLN	0	0.036	0.014	59.246	0.000	0.000	0.000	0.000	0.000	0.000
174	E	308	MET	0	-0.002	0.013	59.067	0.000	0.000	0.000	0.000	0.000	0.000
175	E	309	THR	0	-0.026	-0.021	61.644	0.000	0.000	0.000	0.000	0.000	0.000
176	E	310	GLU	-1	-0.808	-0.864	64.943	-0.001	-0.001	0.000	0.000	0.000	0.000
177	E	311	THR	0	-0.052	-0.042	62.623	0.000	0.000	0.000	0.000	0.000	0.000
178	E	312	LEU	0	-0.034	-0.018	63.988	0.000	0.000	0.000	0.000	0.000	0.000
179	E	313	GLU	-1	-0.799	-0.902	65.745	0.003	0.003	0.000	0.000	0.000	0.000
180	E	314	LYS	1	0.877	0.951	67.364	0.002	0.002	0.000	0.000	0.000	0.000
181	E	315	TYR	0	-0.034	-0.030	65.836	0.000	0.000	0.000	0.000	0.000	0.000
182	E	316	LYS	1	0.793	0.909	68.800	-0.003	-0.003	0.000	0.000	0.000	0.000
183	E	317	SER	0	-0.007	-0.013	69.817	0.000	0.000	0.000	0.000	0.000	0.000
184	E	318	LEU	0	-0.058	-0.013	67.733	0.000	0.000	0.000	0.000	0.000	0.000
185	E	319	ASP	-1	-0.889	-0.945	69.922	0.004	0.004	0.000	0.000	0.000	0.000
186	E	320	PHE	0	-0.026	-0.022	69.586	0.000	0.000	0.000	0.000	0.000	0.000
187	E	321	ASN	0	-0.025	-0.020	70.586	0.000	0.000	0.000	0.000	0.000	0.000
188	E	322	MET	0	0.108	0.062	67.053	0.000	0.000	0.000	0.000	0.000	0.000
189	E	323	GLU	-1	-0.862	-0.918	71.483	0.005	0.005	0.000	0.000	0.000	0.000
190	E	324	LYS	1	0.849	0.914	72.723	-0.005	-0.005	0.000	0.000	0.000	0.000
191	E	325	GLU	-1	-0.841	-0.931	73.699	0.002	0.002	0.000	0.000	0.000	0.000
192	E	326	GLY	0	-0.006	0.007	73.180	0.000	0.000	0.000	0.000	0.000	0.000
193	E	327	ASP	-1	-0.913	-0.981	73.982	0.003	0.003	0.000	0.000	0.000	0.000
194	E	328	VAL	0	0.027	0.023	77.103	0.000	0.000	0.000	0.000	0.000	0.000
195	E	329	ILE	0	0.021	0.011	74.720	0.000	0.000	0.000	0.000	0.000	0.000
196	E	330	GLN	0	-0.051	-0.012	74.573	-0.001	-0.001	0.000	0.000	0.000	0.000
197	E	331	GLN	0	-0.059	-0.043	78.237	0.000	0.000	0.000	0.000	0.000	0.000
198	E	332	LEU	0	-0.001	0.010	80.063	0.000	0.000	0.000	0.000	0.000	0.000
199	E	333	LYS	1	0.853	0.920	77.306	0.000	0.000	0.000	0.000	0.000	0.000
200	E	334	SER	0	-0.082	-0.037	80.452	0.000	0.000	0.000	0.000	0.000	0.000
201	E	335	SER	0	-0.039	0.000	83.076	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:10:PHE)