FMO DATABASE

FMODB ID: MVN6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1578591.591525
FMO2-HF: Nuclear repulsion	1496460.970238
FMO2-HF: Total energy	-82130.621287
FMO2-MP2: Total energy	-82368.653507

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.
0.347	2.347	-0.008	-0.94	-1.051	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 : 0.013 / q_NPA : 0.000

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	-0.011	-0.003	3.825	1.400	3.400	-0.008	-0.940	-1.051	0.004
4	E	13	PHE	0	0.015	-0.001	6.560	-0.656	-0.656	0.000	0.000	0.000	0.000
5	E	14	PRO	0	-0.010	0.011	10.331	0.130	0.130	0.000	0.000	0.000	0.000
6	E	15	PRO	0	0.008	0.001	12.805	-0.011	-0.011	0.000	0.000	0.000	0.000
7	E	16	PRO	0	0.019	0.014	14.965	-0.073	-0.073	0.000	0.000	0.000	0.000
8	E	17	PRO	0	0.027	0.007	18.465	0.003	0.003	0.000	0.000	0.000	0.000
9	E	18	PRO	0	0.050	0.006	21.429	0.003	0.003	0.000	0.000	0.000	0.000
10	E	19	TYR	0	0.038	0.009	22.829	-0.001	-0.001	0.000	0.000	0.000	0.000
11	E	20	TYR	0	0.016	0.006	19.632	-0.004	-0.004	0.000	0.000	0.000	0.000
12	E	21	LYS	1	0.941	0.975	19.805	-0.381	-0.381	0.000	0.000	0.000	0.000
13	E	22	LEU	0	-0.044	-0.002	24.022	-0.013	-0.013	0.000	0.000	0.000	0.000
14	E	23	PHE	0	-0.004	-0.012	27.213	-0.021	-0.021	0.000	0.000	0.000	0.000
15	E	24	THR	0	0.006	-0.019	28.406	0.003	0.003	0.000	0.000	0.000	0.000
16	E	25	ARG	1	1.007	0.976	31.038	-0.130	-0.130	0.000	0.000	0.000	0.000
17	E	26	GLU	-1	-0.867	-0.929	33.849	0.098	0.098	0.000	0.000	0.000	0.000
18	E	27	ASN	0	0.078	0.064	32.478	0.003	0.003	0.000	0.000	0.000	0.000
19	E	28	ILE	0	-0.081	-0.042	32.372	-0.004	-0.004	0.000	0.000	0.000	0.000
20	E	29	GLU	-1	-0.842	-0.944	36.261	0.086	0.086	0.000	0.000	0.000	0.000
21	E	30	LYS	1	0.963	1.001	38.754	-0.104	-0.104	0.000	0.000	0.000	0.000
22	E	31	VAL	0	-0.053	-0.007	37.288	-0.004	-0.004	0.000	0.000	0.000	0.000
23	E	32	ILE	0	-0.007	0.024	39.991	-0.004	-0.004	0.000	0.000	0.000	0.000
24	E	33	SER	0	-0.056	-0.050	42.348	-0.004	-0.004	0.000	0.000	0.000	0.000
25	E	34	ASN	0	-0.105	-0.084	42.976	-0.004	-0.004	0.000	0.000	0.000	0.000
26	E	35	MET	0	-0.001	-0.004	44.150	-0.002	-0.002	0.000	0.000	0.000	0.000
27	E	36	GLU	-1	-0.937	-0.979	45.821	0.053	0.053	0.000	0.000	0.000	0.000
28	E	37	LYS	1	0.865	0.948	48.025	-0.062	-0.062	0.000	0.000	0.000	0.000
29	E	38	GLU	-1	-1.015	-0.987	47.109	0.063	0.063	0.000	0.000	0.000	0.000
30	E	55	GLU	-1	-0.855	-0.943	42.736	0.077	0.077	0.000	0.000	0.000	0.000
31	E	56	ILE	0	0.011	-0.004	37.698	0.004	0.004	0.000	0.000	0.000	0.000
32	E	57	GLU	-1	-0.835	-0.898	38.563	0.084	0.084	0.000	0.000	0.000	0.000
33	E	58	SER	0	0.008	0.000	39.817	0.002	0.002	0.000	0.000	0.000	0.000
34	E	59	LEU	0	0.001	-0.006	36.474	0.002	0.002	0.000	0.000	0.000	0.000
35	E	60	ALA	0	-0.009	0.006	35.374	0.008	0.008	0.000	0.000	0.000	0.000
36	E	61	LYS	1	0.995	0.985	35.743	-0.072	-0.072	0.000	0.000	0.000	0.000
37	E	62	LEU	0	-0.053	-0.037	36.905	0.000	0.000	0.000	0.000	0.000	0.000
38	E	63	PHE	0	-0.060	-0.017	28.421	0.004	0.004	0.000	0.000	0.000	0.000
39	E	64	LYS	1	0.858	0.949	32.068	-0.134	-0.134	0.000	0.000	0.000	0.000
40	E	65	LYS	1	0.939	0.982	34.712	-0.081	-0.081	0.000	0.000	0.000	0.000
41	E	66	PRO	0	0.036	0.013	33.811	0.005	0.005	0.000	0.000	0.000	0.000
42	E	67	SER	0	-0.102	-0.120	34.733	-0.001	-0.001	0.000	0.000	0.000	0.000
43	E	68	CYS	0	0.042	0.104	35.082	0.002	0.002	0.000	0.000	0.000	0.000
44	E	69	LEU	0	0.003	0.013	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
45	E	70	THR	0	-0.004	-0.016	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
46	E	71	SER	0	0.004	-0.007	37.939	-0.003	-0.003	0.000	0.000	0.000	0.000
47	E	72	GLY	0	0.055	0.027	37.281	0.003	0.003	0.000	0.000	0.000	0.000
48	E	73	THR	0	-0.043	-0.053	32.100	0.002	0.002	0.000	0.000	0.000	0.000
49	E	74	TYR	0	0.007	0.037	27.161	0.006	0.006	0.000	0.000	0.000	0.000
50	E	75	GLN	0	-0.009	-0.002	25.555	-0.004	-0.004	0.000	0.000	0.000	0.000
51	E	76	MET	0	0.009	0.020	22.245	0.013	0.013	0.000	0.000	0.000	0.000
52	E	186	PRO	0	-0.009	-0.034	32.252	0.002	0.002	0.000	0.000	0.000	0.000
53	E	187	LEU	0	-0.040	-0.011	33.393	0.003	0.003	0.000	0.000	0.000	0.000
54	E	188	ASP	-1	-0.922	-0.940	35.875	0.031	0.031	0.000	0.000	0.000	0.000
55	E	189	SER	0	-0.034	-0.030	35.870	0.000	0.000	0.000	0.000	0.000	0.000
56	E	190	GLN	0	-0.043	-0.014	35.113	0.002	0.002	0.000	0.000	0.000	0.000
57	E	191	ASP	-1	-0.814	-0.919	37.156	0.011	0.011	0.000	0.000	0.000	0.000
58	E	192	THR	0	0.026	-0.020	40.175	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	193	GLY	0	-0.013	-0.007	41.831	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	194	ALA	0	-0.041	-0.016	40.010	0.000	0.000	0.000	0.000	0.000	0.000
61	E	195	VAL	0	-0.078	-0.021	37.263	0.000	0.000	0.000	0.000	0.000	0.000
62	E	196	SER	0	-0.065	-0.044	39.814	-0.003	-0.003	0.000	0.000	0.000	0.000
63	E	197	ALA	0	0.027	0.019	42.847	0.001	0.001	0.000	0.000	0.000	0.000
64	E	198	SER	0	0.001	-0.004	46.104	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	199	SER	0	-0.080	-0.072	47.462	0.000	0.000	0.000	0.000	0.000	0.000
66	E	200	VAL	0	0.009	0.009	49.865	0.000	0.000	0.000	0.000	0.000	0.000
67	E	201	ASN	0	-0.033	-0.009	50.281	0.002	0.002	0.000	0.000	0.000	0.000
68	E	202	GLU	-1	-0.871	-0.937	50.161	0.001	0.001	0.000	0.000	0.000	0.000
69	E	203	GLY	0	0.060	0.028	52.701	0.001	0.001	0.000	0.000	0.000	0.000
70	E	204	PHE	0	-0.078	-0.053	54.215	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	205	ARG	1	0.896	0.938	55.707	-0.004	-0.004	0.000	0.000	0.000	0.000
72	E	206	ALA	0	0.038	0.016	56.877	0.000	0.000	0.000	0.000	0.000	0.000
73	E	207	ASP	-1	-0.892	-0.936	57.270	0.005	0.005	0.000	0.000	0.000	0.000
74	E	208	GLN	0	0.027	0.018	58.392	0.000	0.000	0.000	0.000	0.000	0.000
75	E	209	LYS	1	0.940	0.972	56.729	-0.002	-0.002	0.000	0.000	0.000	0.000
76	E	210	SER	0	-0.024	0.004	57.478	0.000	0.000	0.000	0.000	0.000	0.000
77	E	211	LYS	1	0.908	0.948	58.236	0.003	0.003	0.000	0.000	0.000	0.000
78	E	212	ASP	-1	-0.814	-0.914	60.476	-0.001	-0.001	0.000	0.000	0.000	0.000
79	E	213	GLY	0	-0.076	-0.057	62.020	-0.001	-0.001	0.000	0.000	0.000	0.000
80	E	214	GLU	-1	-0.914	-0.933	61.180	-0.002	-0.002	0.000	0.000	0.000	0.000
81	E	215	THR	0	-0.011	-0.030	63.299	-0.001	-0.001	0.000	0.000	0.000	0.000
82	E	216	SER	0	0.011	0.013	59.673	0.000	0.000	0.000	0.000	0.000	0.000
83	E	217	ASP	-1	-0.787	-0.853	59.253	-0.011	-0.011	0.000	0.000	0.000	0.000
84	E	218	LEU	0	-0.043	-0.016	62.319	0.000	0.000	0.000	0.000	0.000	0.000
85	E	219	ILE	0	-0.015	0.019	58.800	0.000	0.000	0.000	0.000	0.000	0.000
86	E	220	LYS	1	1.030	1.007	61.908	0.004	0.004	0.000	0.000	0.000	0.000
87	E	221	ILE	0	-0.062	-0.036	56.130	0.000	0.000	0.000	0.000	0.000	0.000
88	E	222	PRO	0	0.003	-0.009	54.937	0.001	0.001	0.000	0.000	0.000	0.000
89	E	223	ARG	1	0.991	0.993	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
90	E	224	ARG	1	0.901	0.969	48.842	-0.003	-0.003	0.000	0.000	0.000	0.000
91	E	225	ALA	0	0.041	0.012	51.092	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	226	TYR	0	-0.011	-0.003	52.169	-0.001	-0.001	0.000	0.000	0.000	0.000
93	E	227	GLU	-1	-0.827	-0.926	51.247	-0.004	-0.004	0.000	0.000	0.000	0.000
94	E	228	LEU	0	0.025	0.019	47.246	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	229	ARG	1	0.923	0.957	49.680	0.009	0.009	0.000	0.000	0.000	0.000
96	E	230	PHE	0	-0.048	-0.011	51.327	-0.001	-0.001	0.000	0.000	0.000	0.000
97	E	231	LEU	0	0.077	0.027	47.177	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	232	SER	0	-0.021	-0.002	47.027	-0.002	-0.002	0.000	0.000	0.000	0.000
99	E	233	ARG	1	0.802	0.845	48.247	0.010	0.010	0.000	0.000	0.000	0.000
100	E	234	SER	0	0.020	0.022	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	235	LEU	0	0.039	0.013	42.858	-0.001	-0.001	0.000	0.000	0.000	0.000
102	E	236	MET	0	-0.027	-0.016	47.168	-0.001	-0.001	0.000	0.000	0.000	0.000
103	E	237	LEU	0	-0.027	-0.019	48.345	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	238	ASN	0	0.066	0.025	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
105	E	239	PHE	0	0.026	0.020	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	240	LEU	0	-0.011	-0.002	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
107	E	241	GLU	-1	-0.919	-0.972	49.490	-0.014	-0.014	0.000	0.000	0.000	0.000
108	E	242	LEU	0	-0.017	-0.008	42.311	0.000	0.000	0.000	0.000	0.000	0.000
109	E	243	LEU	0	0.024	0.000	44.662	-0.001	-0.001	0.000	0.000	0.000	0.000
110	E	244	GLY	0	-0.022	-0.017	47.258	0.000	0.000	0.000	0.000	0.000	0.000
111	E	245	ILE	0	-0.050	-0.016	47.424	0.000	0.000	0.000	0.000	0.000	0.000
112	E	246	MET	0	-0.033	0.001	43.714	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	247	ALA	0	-0.028	-0.007	46.857	0.000	0.000	0.000	0.000	0.000	0.000
114	E	248	LYS	1	0.861	0.940	49.402	0.018	0.018	0.000	0.000	0.000	0.000
115	E	249	ALA	0	0.000	-0.004	50.016	0.001	0.001	0.000	0.000	0.000	0.000
116	E	250	PRO	0	0.089	0.040	44.868	0.001	0.001	0.000	0.000	0.000	0.000
117	E	251	GLU	-1	-0.869	-0.945	45.034	-0.021	-0.021	0.000	0.000	0.000	0.000
118	E	252	GLN	0	-0.025	-0.016	46.122	0.002	0.002	0.000	0.000	0.000	0.000
119	E	253	PHE	0	-0.041	-0.016	39.829	0.001	0.001	0.000	0.000	0.000	0.000
120	E	254	PRO	0	-0.013	-0.004	42.535	0.001	0.001	0.000	0.000	0.000	0.000
121	E	255	SER	0	0.027	0.008	43.561	0.001	0.001	0.000	0.000	0.000	0.000
122	E	256	LYS	1	0.966	0.989	46.119	0.013	0.013	0.000	0.000	0.000	0.000
123	E	257	VAL	0	-0.004	-0.015	40.529	0.000	0.000	0.000	0.000	0.000	0.000
124	E	258	GLU	-1	-0.843	-0.909	41.291	-0.008	-0.008	0.000	0.000	0.000	0.000
125	E	259	ASN	0	-0.020	-0.001	43.485	0.001	0.001	0.000	0.000	0.000	0.000
126	E	260	ILE	0	-0.026	-0.018	41.637	0.000	0.000	0.000	0.000	0.000	0.000
127	E	261	ARG	1	0.917	0.952	37.622	0.007	0.007	0.000	0.000	0.000	0.000
128	E	262	VAL	0	0.035	0.016	41.091	0.001	0.001	0.000	0.000	0.000	0.000
129	E	263	LEU	0	-0.015	0.018	43.613	0.001	0.001	0.000	0.000	0.000	0.000
130	E	264	LEU	0	-0.027	-0.010	38.555	0.000	0.000	0.000	0.000	0.000	0.000
131	E	265	LEU	0	0.013	-0.003	37.499	0.001	0.001	0.000	0.000	0.000	0.000
132	E	266	ASN	0	0.008	0.033	40.836	0.003	0.003	0.000	0.000	0.000	0.000
133	E	267	LEU	0	-0.010	-0.010	42.616	0.001	0.001	0.000	0.000	0.000	0.000
134	E	268	HIS	0	-0.016	-0.006	36.287	0.002	0.002	0.000	0.000	0.000	0.000
135	E	269	HIS	0	0.072	0.075	40.915	0.001	0.001	0.000	0.000	0.000	0.000
136	E	270	LEU	0	0.015	0.009	42.368	0.001	0.001	0.000	0.000	0.000	0.000
137	E	271	ILE	0	-0.027	-0.027	40.594	0.001	0.001	0.000	0.000	0.000	0.000
138	E	272	ASN	0	-0.022	-0.025	38.421	-0.001	-0.001	0.000	0.000	0.000	0.000
139	E	273	ASP	-1	-0.843	-0.925	41.540	0.008	0.008	0.000	0.000	0.000	0.000
140	E	274	TYR	0	-0.105	-0.059	44.548	0.001	0.001	0.000	0.000	0.000	0.000
141	E	275	ARG	1	0.942	0.983	36.148	0.003	0.003	0.000	0.000	0.000	0.000
142	E	276	PRO	0	0.018	0.030	42.450	0.000	0.000	0.000	0.000	0.000	0.000
143	E	277	HIS	0	0.010	-0.026	43.416	0.002	0.002	0.000	0.000	0.000	0.000
144	E	278	GLN	0	0.034	0.015	40.017	0.001	0.001	0.000	0.000	0.000	0.000
145	E	279	SER	0	-0.006	-0.008	39.815	0.000	0.000	0.000	0.000	0.000	0.000
146	E	280	ARG	1	0.939	0.981	41.593	-0.010	-0.010	0.000	0.000	0.000	0.000
147	E	281	GLU	-1	-0.930	-0.968	44.713	0.001	0.001	0.000	0.000	0.000	0.000
148	E	282	SER	0	0.039	0.023	40.866	-0.001	-0.001	0.000	0.000	0.000	0.000
149	E	283	LEU	0	-0.032	-0.013	41.751	0.000	0.000	0.000	0.000	0.000	0.000
150	E	284	ILE	0	-0.019	-0.009	43.097	0.001	0.001	0.000	0.000	0.000	0.000
151	E	285	MET	0	0.049	0.035	43.908	0.000	0.000	0.000	0.000	0.000	0.000
152	E	286	LEU	0	-0.049	-0.022	39.740	0.000	0.000	0.000	0.000	0.000	0.000
153	E	287	LEU	0	0.007	-0.011	43.437	0.000	0.000	0.000	0.000	0.000	0.000
154	E	288	GLU	-1	-0.931	-0.959	46.025	0.003	0.003	0.000	0.000	0.000	0.000
155	E	289	LYS	1	0.943	0.976	40.892	-0.007	-0.007	0.000	0.000	0.000	0.000
156	E	290	GLN	0	-0.080	-0.037	44.455	0.000	0.000	0.000	0.000	0.000	0.000
157	E	291	LEU	0	0.059	0.026	46.044	0.000	0.000	0.000	0.000	0.000	0.000
158	E	292	LYS	1	1.004	1.007	48.557	0.001	0.001	0.000	0.000	0.000	0.000
159	E	293	HIS	0	-0.048	-0.040	45.638	0.001	0.001	0.000	0.000	0.000	0.000
160	E	294	GLU	-1	-0.908	-0.954	48.181	0.013	0.013	0.000	0.000	0.000	0.000
161	E	295	GLU	-1	-0.945	-0.968	50.231	0.004	0.004	0.000	0.000	0.000	0.000
162	E	296	SER	0	-0.073	-0.035	50.346	-0.001	-0.001	0.000	0.000	0.000	0.000
163	E	297	GLN	0	-0.028	-0.009	48.388	-0.001	-0.001	0.000	0.000	0.000	0.000
164	E	298	VAL	0	0.055	0.024	51.442	0.000	0.000	0.000	0.000	0.000	0.000
165	E	299	GLU	-1	-0.900	-0.952	54.595	0.005	0.005	0.000	0.000	0.000	0.000
166	E	300	LEU	0	-0.021	-0.010	51.158	0.000	0.000	0.000	0.000	0.000	0.000
167	E	301	LEU	0	0.019	0.034	52.888	0.000	0.000	0.000	0.000	0.000	0.000
168	E	302	ARG	1	0.935	0.959	55.450	-0.006	-0.006	0.000	0.000	0.000	0.000
169	E	303	THR	0	-0.097	-0.064	57.283	0.000	0.000	0.000	0.000	0.000	0.000
170	E	304	HIS	0	0.045	0.028	55.292	-0.001	-0.001	0.000	0.000	0.000	0.000
171	E	305	ASN	0	0.040	0.007	58.015	0.000	0.000	0.000	0.000	0.000	0.000
172	E	306	ARG	1	0.846	0.945	60.149	-0.002	-0.002	0.000	0.000	0.000	0.000
173	E	307	GLN	0	0.038	0.015	59.406	0.000	0.000	0.000	0.000	0.000	0.000
174	E	308	MET	0	-0.001	0.000	58.885	0.000	0.000	0.000	0.000	0.000	0.000
175	E	309	THR	0	-0.029	-0.034	61.884	0.000	0.000	0.000	0.000	0.000	0.000
176	E	310	GLU	-1	-0.869	-0.926	65.146	0.002	0.002	0.000	0.000	0.000	0.000
177	E	311	THR	0	-0.050	-0.035	62.875	-0.001	-0.001	0.000	0.000	0.000	0.000
178	E	312	LEU	0	-0.062	-0.027	64.221	0.000	0.000	0.000	0.000	0.000	0.000
179	E	313	GLU	-1	-0.920	-0.976	65.941	0.006	0.006	0.000	0.000	0.000	0.000
180	E	314	LYS	1	0.893	0.958	67.544	-0.001	-0.001	0.000	0.000	0.000	0.000
181	E	315	TYR	0	-0.031	-0.032	66.036	-0.001	-0.001	0.000	0.000	0.000	0.000
182	E	316	LYS	1	0.913	0.978	67.902	-0.007	-0.007	0.000	0.000	0.000	0.000
183	E	317	SER	0	-0.005	-0.005	69.952	0.000	0.000	0.000	0.000	0.000	0.000
184	E	318	LEU	0	-0.058	-0.012	67.900	0.000	0.000	0.000	0.000	0.000	0.000
185	E	319	ASP	-1	-0.880	-0.937	70.090	0.006	0.006	0.000	0.000	0.000	0.000
186	E	320	PHE	0	-0.029	-0.023	69.654	0.000	0.000	0.000	0.000	0.000	0.000
187	E	321	ASN	0	-0.033	-0.024	70.597	0.000	0.000	0.000	0.000	0.000	0.000
188	E	322	MET	0	0.089	0.039	66.752	0.000	0.000	0.000	0.000	0.000	0.000
189	E	323	GLU	-1	-0.968	-0.970	71.501	0.007	0.007	0.000	0.000	0.000	0.000
190	E	324	LYS	1	0.985	0.990	72.707	-0.007	-0.007	0.000	0.000	0.000	0.000
191	E	325	GLU	-1	-0.854	-0.938	73.677	0.004	0.004	0.000	0.000	0.000	0.000
192	E	326	GLY	0	-0.009	0.005	73.176	0.000	0.000	0.000	0.000	0.000	0.000
193	E	327	ASP	-1	-0.887	-0.964	73.985	0.004	0.004	0.000	0.000	0.000	0.000
194	E	328	VAL	0	0.015	0.013	77.085	0.000	0.000	0.000	0.000	0.000	0.000
195	E	329	ILE	0	0.021	0.013	74.685	0.000	0.000	0.000	0.000	0.000	0.000
196	E	330	GLN	0	-0.100	-0.049	74.411	0.000	0.000	0.000	0.000	0.000	0.000
197	E	331	GLN	0	-0.036	-0.029	78.229	-0.001	-0.001	0.000	0.000	0.000	0.000
198	E	332	LEU	0	-0.010	0.006	79.752	0.000	0.000	0.000	0.000	0.000	0.000
199	E	333	LYS	1	0.889	0.943	77.482	-0.002	-0.002	0.000	0.000	0.000	0.000
200	E	334	SER	0	-0.089	-0.037	80.472	0.000	0.000	0.000	0.000	0.000	0.000
201	E	335	SER	0	-0.042	0.000	83.072	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)