FMO DATABASE

FMODB ID: M3JQZ

Calculation Name: 2FPN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPN

Chain ID: A

ChEMBL ID:

UniProt ID: O32277

Base Structure: X-ray

Registration Date: 2023-06-19

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2202720.709792
FMO2-HF: Nuclear repulsion	2114527.57116
FMO2-HF: Total energy	-88193.138633
FMO2-MP2: Total energy	-88448.680583

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-8.849	-3.155	0.892	-3.151	-3.434	-0.016

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.013

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	3	PRO	0	0.017	-0.010	3.819	-1.963	-0.096	-0.014	-0.986	-0.866	0.005
4	A	4	LEU	0	0.021	0.016	6.600	0.408	0.408	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.010	0.016	3.496	0.144	0.451	0.012	-0.099	-0.220	0.000
6	A	6	GLN	0	0.018	0.003	2.783	-2.280	-0.660	0.667	-0.979	-1.308	-0.011
7	A	7	MET	0	-0.084	-0.041	5.746	0.661	0.661	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.019	0.021	8.764	0.259	0.259	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.874	-0.944	5.661	-1.193	-1.193	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.102	-0.049	9.159	0.215	0.215	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.041	-0.026	10.832	0.115	0.115	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.850	-0.924	12.148	-0.516	-0.516	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.920	0.964	8.439	0.551	0.551	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.098	-0.030	14.759	0.056	0.056	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.920	-0.969	16.971	-0.169	-0.169	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.116	-0.053	16.852	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.018	0.012	17.156	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.047	-0.006	13.342	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.850	-0.916	17.766	-0.260	-0.260	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.895	0.937	18.905	0.339	0.339	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.021	-0.009	14.077	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.056	-0.047	16.100	0.057	0.057	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.037	0.030	11.379	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.007	0.000	15.417	0.066	0.066	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.059	0.043	16.231	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.935	0.953	18.010	0.247	0.247	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.032	-0.024	21.081	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.029	23.217	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.025	0.003	26.521	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.050	-0.026	29.218	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.004	0.006	31.178	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.003	-0.003	34.976	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.834	-0.928	37.661	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.985	0.975	38.950	0.052	0.052	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.825	-0.909	35.238	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.013	0.001	33.406	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.041	0.002	34.656	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.039	0.001	35.241	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.966	0.981	26.894	0.119	0.119	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.017	0.010	31.417	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.020	-0.005	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.943	0.963	30.446	0.086	0.086	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.005	0.014	26.689	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.928	0.970	29.253	0.091	0.091	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.044	-0.020	31.953	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.948	-0.975	25.455	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.041	-0.021	22.600	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.942	0.954	27.353	0.082	0.082	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.032	0.028	23.692	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.058	-0.019	22.868	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.885	-0.922	29.260	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.034	-0.038	28.311	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.018	0.019	33.696	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.053	-0.031	34.896	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.002	0.002	36.408	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.888	0.936	37.555	0.075	0.075	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.881	-0.936	37.314	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.872	-0.929	39.934	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.852	0.927	41.606	0.076	0.076	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.018	-0.014	34.602	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.001	-0.001	36.629	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.985	0.992	31.592	0.144	0.144	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.013	0.008	32.232	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.015	-0.026	29.384	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.025	0.016	28.940	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.007	-0.014	27.543	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.074	0.035	23.608	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.046	-0.007	24.701	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.776	-0.875	21.476	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.973	0.953	23.037	0.113	0.113	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.920	0.981	21.614	0.128	0.128	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.052	-0.040	18.433	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.867	0.967	17.144	0.239	0.239	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.006	0.047	18.071	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.010	-0.011	20.186	0.044	0.044	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.026	0.010	17.934	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.895	0.956	22.721	0.277	0.277	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.012	0.012	23.373	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.038	-0.018	25.307	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.004	0.007	27.131	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.036	-0.013	29.677	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.013	0.011	31.622	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.008	-0.006	34.338	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.023	0.013	36.923	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.942	0.967	40.189	0.071	0.071	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.891	0.933	36.517	0.093	0.093	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.037	0.031	41.438	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.000	-0.012	36.850	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.028	0.045	36.559	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.012	0.000	32.336	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.012	-0.027	31.480	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.009	-0.011	26.133	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.010	0.017	24.073	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.053	-0.026	21.429	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.045	-0.032	16.763	0.036	0.036	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.920	-0.977	19.357	-0.343	-0.343	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.036	0.006	15.578	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.028	-0.007	17.744	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.004	-0.034	17.351	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.020	-0.007	18.839	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.841	-0.919	18.842	-0.216	-0.216	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.015	0.033	14.196	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.026	-0.010	11.431	0.070	0.070	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.904	-0.953	13.082	-0.253	-0.253	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.020	-0.026	8.392	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.072	0.016	6.861	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.040	0.028	2.879	-4.109	-2.473	0.226	-1.028	-0.834	-0.010
108	A	108	ASP	-1	-0.818	-0.888	5.862	-0.266	-0.266	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.072	-0.034	8.934	0.054	0.054	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.042	0.010	7.010	0.035	0.035	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.905	-0.965	4.070	-1.037	-0.773	0.001	-0.059	-0.206	0.000
112	A	112	GLN	0	-0.072	-0.049	7.978	0.224	0.224	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.024	0.040	11.667	0.082	0.082	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.957	-0.993	7.603	-0.547	-0.547	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.920	0.966	8.831	0.397	0.397	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.840	-0.921	12.719	-0.286	-0.286	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.026	-0.005	14.263	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.032	-0.012	12.614	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.015	0.002	16.739	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.068	-0.020	19.147	0.020	0.020	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.080	-0.065	18.334	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.043	-0.013	20.346	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.866	-0.917	19.341	-0.135	-0.135	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.952	0.988	11.709	0.212	0.212	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.006	0.008	15.597	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.021	-0.018	14.317	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.004	0.011	10.675	0.039	0.039	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.070	-0.037	12.795	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.042	0.010	10.718	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.062	-0.026	13.557	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.053	0.023	11.482	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.063	-0.038	15.894	0.044	0.044	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.064	0.021	18.709	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.089	-0.045	19.930	0.030	0.030	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.004	-0.012	21.700	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.817	-0.922	23.774	-0.133	-0.133	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.947	-0.962	25.460	-0.127	-0.127	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.031	0.018	28.544	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.005	-0.014	30.281	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.023	-0.004	32.483	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.005	0.017	26.442	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.006	0.000	29.151	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.044	-0.024	31.090	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.069	0.022	31.257	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.942	0.998	27.856	0.066	0.066	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.997	0.983	31.377	0.073	0.073	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.029	0.023	34.197	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.004	0.000	32.749	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.077	-0.042	31.232	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.055	0.026	34.467	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.000	0.005	37.103	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.050	-0.034	33.622	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-1.014	-0.995	37.360	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.013	0.002	38.957	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.021	-0.039	40.377	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.038	0.004	40.735	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.928	0.966	42.368	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.112	-0.055	43.532	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.048	-0.004	39.179	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.893	-0.970	41.666	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.046	0.038	38.993	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.054	0.009	39.628	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.011	-0.024	35.437	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.928	-0.963	38.793	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.056	-0.033	38.278	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.057	0.033	36.592	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.013	-0.023	38.613	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.053	0.026	36.716	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.001	-0.001	39.475	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.013	-0.010	38.214	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.001	-0.001	42.309	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.010	0.010	43.056	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.030	-0.014	44.758	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.039	0.055	44.475	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.984	-0.982	46.846	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.912	-0.972	45.571	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.064	-0.018	47.164	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.915	-0.947	52.507	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.938	-0.967	54.242	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.054	-0.044	53.399	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.002	0.006	53.131	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.003	0.003	53.805	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.005	0.006	54.763	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.052	0.032	54.209	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.917	0.952	48.242	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	HIS	1	0.878	0.933	47.860	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.879	0.952	50.162	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.047	0.013	48.056	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.027	-0.048	48.801	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.117	0.069	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.055	0.036	45.741	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.017	0.011	40.167	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	-0.019	42.404	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.027	-0.003	37.558	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.939	0.969	40.648	0.046	0.046	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.036	0.017	37.035	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.006	-0.009	38.634	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.005	0.005	38.456	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.000	-0.011	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.050	0.031	35.197	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.014	-0.014	36.195	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.888	0.935	38.566	0.072	0.072	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.006	0.027	35.315	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.018	0.003	40.130	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.020	-0.004	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.072	-0.032	42.889	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.033	0.011	43.657	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.012	0.008	46.331	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.040	0.047	49.084	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.034	-0.025	51.641	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.003	-0.027	50.638	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.006	0.005	48.218	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.001	-0.001	51.367	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.031	-0.012	53.950	-0.002	-0.002	0.000	0.000	0.000	0.000

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