FMO DATABASE

FMODB ID: 228VR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2206875.434051
FMO2-HF: Nuclear repulsion	2118678.516155
FMO2-HF: Total energy	-88196.917896
FMO2-MP2: Total energy	-88452.260361

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.
-6.82	-2.648	2.78	-3.267	-3.685	-0.017

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 : 0.042 / q_NPA : 0.023

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	0.021	-0.002	3.865	-1.910	-0.106	-0.014	-0.958	-0.832	0.005
4	A	4	LEU	0	0.006	0.014	6.828	0.227	0.227	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.013	0.014	3.300	0.014	0.365	0.022	-0.125	-0.248	0.000
6	A	6	GLN	0	-0.032	-0.021	3.355	0.708	1.759	0.024	-0.411	-0.665	0.001
7	A	7	MET	0	-0.062	-0.032	5.685	0.551	0.551	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.015	0.015	8.656	0.214	0.214	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.809	-0.901	5.194	-0.665	-0.599	-0.001	0.000	-0.064	0.000
10	A	10	GLY	0	-0.067	-0.029	9.119	0.180	0.180	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.052	-0.026	10.794	0.081	0.081	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.840	-0.924	11.045	-0.401	-0.401	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.809	0.888	7.317	0.408	0.408	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.083	-0.036	14.097	0.047	0.047	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.924	-0.953	16.861	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.079	-0.036	16.631	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.009	0.013	16.679	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.025	-0.023	13.155	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.835	-0.896	17.538	-0.204	-0.204	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.833	0.898	18.709	0.330	0.330	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.009	0.005	13.716	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.011	-0.040	15.309	0.080	0.080	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	0.015	11.134	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.019	0.006	15.174	0.057	0.057	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.041	0.031	16.428	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.892	0.933	18.263	0.204	0.204	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.019	-0.005	21.307	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.005	-0.009	23.773	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.028	0.011	26.903	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.036	-0.035	29.759	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.000	0.007	31.772	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.012	-0.011	35.706	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.759	-0.845	38.538	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.980	0.981	39.667	0.047	0.047	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.823	-0.893	36.435	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.015	0.006	33.648	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	-0.028	35.078	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.058	0.044	36.438	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.939	0.993	26.563	0.119	0.119	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.010	-0.003	31.933	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.054	-0.022	33.332	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.928	0.938	31.521	0.076	0.076	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.003	0.009	27.020	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.915	0.970	29.745	0.081	0.081	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.036	-0.016	32.485	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.907	-0.944	26.686	-0.084	-0.084	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.041	-0.031	23.989	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.900	0.925	28.086	0.077	0.077	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.032	0.036	24.034	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.061	-0.024	23.092	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.850	-0.905	29.227	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.034	-0.041	28.871	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.004	0.011	33.461	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.030	-0.031	34.448	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.000	0.004	36.253	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.836	0.877	37.885	0.066	0.066	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.734	-0.829	36.921	-0.097	-0.097	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.785	-0.872	40.704	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.759	0.868	42.213	0.066	0.066	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.029	-0.019	35.100	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.007	-0.002	37.150	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.817	0.876	32.248	0.106	0.106	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.010	0.000	32.560	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.002	-0.011	29.195	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.041	0.035	28.905	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.004	-0.021	27.038	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.003	-0.007	22.714	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.018	-0.012	24.340	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.784	-0.871	21.207	-0.152	-0.152	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.970	0.956	22.444	0.092	0.092	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.881	0.950	20.027	0.136	0.136	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.054	-0.040	17.970	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.813	0.902	16.227	0.195	0.195	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.000	0.024	17.541	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.038	-0.021	19.613	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.023	0.014	17.691	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.764	0.854	22.062	0.236	0.236	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.011	0.015	23.019	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.013	0.003	25.136	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.009	-0.004	27.087	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.024	-0.014	29.802	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.017	0.004	32.166	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.020	-0.018	34.998	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.031	0.027	37.671	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.943	0.974	40.924	0.058	0.058	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.897	0.927	36.855	0.083	0.083	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.019	0.019	41.555	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.003	0.004	37.304	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.016	0.030	37.302	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.042	0.040	33.155	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.029	-0.036	32.108	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.011	-0.016	26.580	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.011	0.016	24.519	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.027	-0.017	21.767	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.048	-0.038	17.194	0.033	0.033	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.797	-0.884	19.176	-0.282	-0.282	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.037	0.018	14.439	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.021	0.005	17.357	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.021	-0.023	17.194	0.029	0.029	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.006	0.000	18.593	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.818	-0.884	18.561	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.040	0.024	14.118	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.038	-0.011	10.969	0.066	0.066	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.870	-0.932	12.482	-0.229	-0.229	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.012	-0.041	7.512	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.001	-0.009	6.422	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.036	0.030	2.237	-6.244	-5.417	2.750	-1.771	-1.807	-0.023
108	A	108	ASP	-1	-0.804	-0.875	5.311	-0.297	-0.224	-0.001	-0.002	-0.069	0.000
109	A	109	THR	0	0.009	0.005	8.670	0.048	0.048	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.038	0.012	6.905	0.040	0.040	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.855	-0.920	5.346	-0.169	-0.169	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.065	-0.031	8.540	0.169	0.169	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.028	0.029	11.913	0.069	0.069	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.807	-0.893	9.921	-0.367	-0.367	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.827	0.890	9.140	0.302	0.302	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.810	-0.885	13.953	-0.266	-0.266	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.037	-0.033	15.107	0.040	0.040	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.036	-0.023	13.877	0.031	0.031	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.010	0.010	17.657	0.026	0.026	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.058	-0.026	19.861	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.079	-0.063	19.138	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.038	-0.004	21.757	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.838	-0.906	20.208	-0.130	-0.130	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.812	0.895	10.228	0.333	0.333	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	0.000	16.970	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.013	-0.012	15.213	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.014	0.003	11.788	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.051	-0.027	13.360	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.024	-0.011	10.596	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.057	-0.016	13.775	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.063	0.053	11.369	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.051	-0.048	15.629	0.052	0.052	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.050	0.025	18.575	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.069	-0.026	19.917	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.012	-0.002	21.131	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.790	-0.895	23.325	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.925	-0.957	25.237	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.035	-0.036	27.723	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.002	0.005	30.123	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.007	0.001	32.494	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.027	0.028	26.071	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.023	0.004	28.810	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.027	-0.004	30.794	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.048	0.010	31.514	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.963	1.001	27.068	0.033	0.033	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.910	0.946	31.171	0.040	0.040	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.034	0.010	34.099	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.025	-0.027	32.579	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.010	0.011	30.780	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.035	0.011	34.555	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.014	0.004	36.718	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.068	-0.058	34.370	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.985	-0.978	37.229	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.024	-0.005	39.229	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.043	-0.019	40.054	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.031	-0.023	40.108	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.978	0.973	42.265	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.146	-0.061	44.170	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.019	0.013	38.697	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.791	-0.868	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.012	0.005	38.770	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.010	0.012	40.347	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.000	-0.010	35.085	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.850	-0.918	38.367	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.002	-0.012	37.630	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.002	0.002	35.973	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.038	0.006	38.074	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.031	0.026	36.183	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.008	0.001	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.020	-0.021	37.727	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.002	0.007	41.850	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.006	-0.020	42.857	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.030	-0.005	44.872	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.038	0.032	44.292	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.911	-0.974	46.914	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.903	-0.942	46.166	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.046	-0.024	46.826	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.925	-0.949	52.687	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.923	-0.963	53.635	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.039	-0.054	53.602	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.017	0.004	53.116	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.006	0.000	53.947	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.008	0.003	54.072	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.002	-0.015	52.854	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.943	0.976	48.123	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	HIS	1	0.848	0.914	47.267	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.864	0.953	50.214	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.054	-0.007	47.922	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.014	-0.005	48.970	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.083	0.064	44.119	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.007	-0.010	45.537	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.025	0.024	39.912	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.009	-0.019	42.227	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.014	-0.003	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.802	0.899	39.916	0.027	0.027	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.021	0.012	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.017	0.009	38.585	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.008	0.002	38.165	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.004	-0.016	37.276	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.080	0.047	34.829	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.030	-0.020	35.846	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.881	0.930	38.234	0.051	0.051	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.009	0.018	34.387	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.013	0.005	39.676	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.027	0.008	39.905	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.066	-0.036	42.476	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.021	0.005	43.579	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.028	-0.001	46.210	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.046	0.036	48.860	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.042	-0.026	51.457	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.005	-0.012	50.314	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.015	48.197	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.023	-0.013	51.110	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.003	0.002	53.987	-0.001	-0.001	0.000	0.000	0.000	0.000

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