FMO DATABASE

FMODB ID: 8579Y

Calculation Name: 1XT0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XT0

Chain ID: B

ChEMBL ID:

UniProt ID: Q8RT31

Base Structure: X-ray

Registration Date: 2023-06-22

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2268793.550965
FMO2-HF: Nuclear repulsion	2189015.485482
FMO2-HF: Total energy	-79778.065483
FMO2-MP2: Total energy	-80013.394901

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(B:-1:GLY)

Summations of interaction energy for fragment #1(B:-1:GLY)

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.
-1.954	0.451	1.805	-2.067	-2.142	-0.018

Interaction energy analysis for fragmet #1(B:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.009

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	B	1	SER	0	-0.002	-0.019	3.855	1.132	2.028	-0.014	-0.445	-0.436	0.001
4	B	2	HIS	0	0.037	0.021	6.789	0.124	0.124	0.000	0.000	0.000	0.000
5	B	3	PRO	0	0.063	0.013	9.699	-0.149	-0.149	0.000	0.000	0.000	0.000
6	B	4	GLU	-1	-0.814	-0.875	12.226	-0.042	-0.042	0.000	0.000	0.000	0.000
7	B	5	ILE	0	0.010	0.015	10.798	-0.027	-0.027	0.000	0.000	0.000	0.000
8	B	6	GLU	-1	-0.950	-0.972	9.741	-0.672	-0.672	0.000	0.000	0.000	0.000
9	B	7	LYS	1	0.810	0.892	12.269	0.015	0.015	0.000	0.000	0.000	0.000
10	B	8	ALA	0	0.045	0.020	15.703	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	9	GLN	0	-0.035	-0.010	12.480	-0.028	-0.028	0.000	0.000	0.000	0.000
12	B	10	ARG	1	0.892	0.932	15.125	0.225	0.225	0.000	0.000	0.000	0.000
13	B	11	GLU	-1	-0.819	-0.889	18.531	-0.076	-0.076	0.000	0.000	0.000	0.000
14	B	12	ILE	0	-0.022	-0.005	14.597	0.013	0.013	0.000	0.000	0.000	0.000
15	B	13	ILE	0	-0.015	-0.012	14.638	0.009	0.009	0.000	0.000	0.000	0.000
16	B	14	GLU	-1	-0.956	-0.968	17.715	-0.117	-0.117	0.000	0.000	0.000	0.000
17	B	15	ALA	0	-0.010	-0.011	20.366	0.014	0.014	0.000	0.000	0.000	0.000
18	B	16	PHE	0	-0.033	-0.024	17.622	0.014	0.014	0.000	0.000	0.000	0.000
19	B	17	ASN	0	-0.004	-0.026	19.116	0.009	0.009	0.000	0.000	0.000	0.000
20	B	18	ALA	0	0.001	0.026	21.800	0.010	0.010	0.000	0.000	0.000	0.000
21	B	19	LYS	1	0.917	0.949	23.443	0.059	0.059	0.000	0.000	0.000	0.000
22	B	20	PRO	0	0.084	0.056	20.436	0.008	0.008	0.000	0.000	0.000	0.000
23	B	21	LYS	1	0.855	0.901	20.048	0.006	0.006	0.000	0.000	0.000	0.000
24	B	22	ASN	0	-0.053	-0.013	21.571	0.018	0.018	0.000	0.000	0.000	0.000
25	B	23	GLY	0	0.050	0.029	18.556	0.005	0.005	0.000	0.000	0.000	0.000
26	B	24	ILE	0	-0.011	-0.004	15.651	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	25	ASN	0	-0.021	-0.009	17.455	0.026	0.026	0.000	0.000	0.000	0.000
28	B	26	LYS	1	0.957	0.982	18.845	0.073	0.073	0.000	0.000	0.000	0.000
29	B	27	ILE	0	0.003	0.008	12.472	0.009	0.009	0.000	0.000	0.000	0.000
30	B	28	LYS	1	0.848	0.906	15.480	0.014	0.014	0.000	0.000	0.000	0.000
31	B	29	GLU	-1	-0.895	-0.947	17.417	0.011	0.011	0.000	0.000	0.000	0.000
32	B	30	ILE	0	0.012	0.005	15.124	0.018	0.018	0.000	0.000	0.000	0.000
33	B	31	CYS	0	-0.059	-0.030	13.589	0.037	0.037	0.000	0.000	0.000	0.000
34	B	32	GLU	-1	-0.931	-0.950	15.726	0.119	0.119	0.000	0.000	0.000	0.000
35	B	33	GLN	0	-0.025	-0.009	19.223	0.007	0.007	0.000	0.000	0.000	0.000
36	B	34	TYR	0	-0.088	-0.072	15.814	0.006	0.006	0.000	0.000	0.000	0.000
37	B	35	LYS	1	0.795	0.902	16.441	-0.109	-0.109	0.000	0.000	0.000	0.000
38	B	36	ILE	0	0.005	0.013	10.927	0.059	0.059	0.000	0.000	0.000	0.000
39	B	37	SER	0	-0.002	-0.027	11.825	-0.089	-0.089	0.000	0.000	0.000	0.000
40	B	38	PRO	0	0.052	0.010	11.715	0.020	0.020	0.000	0.000	0.000	0.000
41	B	39	ASN	0	-0.052	-0.030	12.355	-0.032	-0.032	0.000	0.000	0.000	0.000
42	B	40	GLU	-1	-0.738	-0.871	7.980	0.312	0.312	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.772	-0.855	7.530	-0.056	-0.056	0.000	0.000	0.000	0.000
44	B	42	ILE	0	-0.022	-0.019	8.653	-0.182	-0.182	0.000	0.000	0.000	0.000
45	B	43	ALA	0	-0.020	0.002	8.667	-0.103	-0.103	0.000	0.000	0.000	0.000
46	B	44	GLU	-1	-0.825	-0.910	2.769	-4.683	-3.327	1.800	-1.558	-1.598	-0.019
47	B	45	PHE	0	-0.009	-0.005	5.849	-0.397	-0.397	0.000	0.000	0.000	0.000
48	B	46	PHE	0	-0.015	-0.021	8.732	-0.052	-0.052	0.000	0.000	0.000	0.000
49	B	47	HIS	1	0.788	0.912	5.266	0.422	0.422	0.000	0.000	0.000	0.000
50	B	48	GLN	0	-0.032	-0.021	3.348	1.068	1.221	0.019	-0.064	-0.108	0.000
51	B	49	GLN	0	-0.004	-0.006	7.521	0.206	0.206	0.000	0.000	0.000	0.000
52	B	50	ARG	1	0.905	0.958	10.504	0.524	0.524	0.000	0.000	0.000	0.000
53	B	51	LYS	1	0.883	0.927	12.362	0.518	0.518	0.000	0.000	0.000	0.000
54	B	52	ASN	0	-0.067	-0.035	14.082	0.067	0.067	0.000	0.000	0.000	0.000
55	B	53	LEU	0	0.006	0.017	13.474	0.038	0.038	0.000	0.000	0.000	0.000
56	B	54	ASP	-1	-0.818	-0.908	17.113	-0.155	-0.155	0.000	0.000	0.000	0.000
57	B	55	LEU	0	0.016	-0.013	15.269	0.008	0.008	0.000	0.000	0.000	0.000
58	B	56	GLU	-1	-0.841	-0.901	18.449	-0.109	-0.109	0.000	0.000	0.000	0.000
59	B	57	ALA	0	0.030	0.025	20.734	0.013	0.013	0.000	0.000	0.000	0.000
60	B	58	VAL	0	-0.033	-0.017	14.413	0.014	0.014	0.000	0.000	0.000	0.000
61	B	59	GLY	0	0.016	0.018	17.562	0.014	0.014	0.000	0.000	0.000	0.000
62	B	60	ASP	-1	-0.832	-0.869	19.350	-0.046	-0.046	0.000	0.000	0.000	0.000
63	B	61	TYR	0	0.013	-0.020	16.078	0.015	0.015	0.000	0.000	0.000	0.000
64	B	62	LEU	0	0.003	-0.001	13.403	0.024	0.024	0.000	0.000	0.000	0.000
65	B	63	SER	0	0.045	0.015	17.446	0.017	0.017	0.000	0.000	0.000	0.000
66	B	64	SER	0	-0.036	-0.022	20.798	0.009	0.009	0.000	0.000	0.000	0.000
67	B	65	PRO	0	-0.016	-0.021	21.893	0.006	0.006	0.000	0.000	0.000	0.000
68	B	66	GLU	-1	-0.874	-0.925	22.460	0.018	0.018	0.000	0.000	0.000	0.000
69	B	67	ALA	0	0.033	0.012	21.485	0.003	0.003	0.000	0.000	0.000	0.000
70	B	68	GLU	-1	-0.779	-0.865	18.186	0.021	0.021	0.000	0.000	0.000	0.000
71	B	69	ASN	0	0.003	-0.021	17.414	0.019	0.019	0.000	0.000	0.000	0.000
72	B	70	GLN	0	0.058	0.026	17.030	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	71	GLN	0	0.041	0.036	15.330	0.028	0.028	0.000	0.000	0.000	0.000
74	B	72	VAL	0	-0.027	-0.010	12.249	0.037	0.037	0.000	0.000	0.000	0.000
75	B	73	LEU	0	-0.031	0.002	12.453	0.004	0.004	0.000	0.000	0.000	0.000
76	B	74	LYS	1	0.829	0.908	12.894	-0.273	-0.273	0.000	0.000	0.000	0.000
77	B	75	ALA	0	-0.027	-0.003	9.491	0.024	0.024	0.000	0.000	0.000	0.000
78	B	76	PHE	0	-0.001	0.001	9.129	0.034	0.034	0.000	0.000	0.000	0.000
79	B	77	THR	0	0.033	-0.021	9.531	-0.051	-0.051	0.000	0.000	0.000	0.000
80	B	78	SER	0	-0.063	-0.034	9.983	0.025	0.025	0.000	0.000	0.000	0.000
81	B	79	GLN	0	0.008	0.003	5.322	-0.178	-0.178	0.000	0.000	0.000	0.000
82	B	80	MET	0	-0.078	-0.012	6.581	-0.144	-0.144	0.000	0.000	0.000	0.000
83	B	81	ASN	0	-0.013	-0.006	9.131	0.102	0.102	0.000	0.000	0.000	0.000
84	B	82	PHE	0	-0.041	-0.045	10.461	-0.048	-0.048	0.000	0.000	0.000	0.000
85	B	83	ASN	0	0.047	0.047	13.408	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	84	GLY	0	-0.023	-0.012	14.623	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	85	GLN	0	-0.026	-0.008	14.085	-0.042	-0.042	0.000	0.000	0.000	0.000
88	B	86	SER	0	0.012	-0.021	17.920	0.017	0.017	0.000	0.000	0.000	0.000
89	B	87	PHE	0	0.029	0.007	19.904	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	88	VAL	0	-0.020	-0.007	21.275	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	89	GLU	-1	-0.933	-0.965	18.771	-0.113	-0.113	0.000	0.000	0.000	0.000
92	B	90	GLY	0	0.049	0.033	16.650	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	91	LEU	0	0.012	0.010	17.006	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	92	ARG	1	0.828	0.902	19.390	0.092	0.092	0.000	0.000	0.000	0.000
95	B	93	THR	0	-0.039	-0.024	13.416	-0.020	-0.020	0.000	0.000	0.000	0.000
96	B	94	PHE	0	0.001	0.009	14.486	-0.029	-0.029	0.000	0.000	0.000	0.000
97	B	95	LEU	0	-0.011	-0.010	15.913	-0.014	-0.014	0.000	0.000	0.000	0.000
98	B	96	LYS	1	0.795	0.881	17.132	0.204	0.204	0.000	0.000	0.000	0.000
99	B	97	THR	0	-0.050	-0.020	12.022	-0.047	-0.047	0.000	0.000	0.000	0.000
100	B	98	PHE	0	-0.027	-0.014	14.872	-0.030	-0.030	0.000	0.000	0.000	0.000
101	B	99	LYS	1	0.875	0.946	17.577	0.168	0.168	0.000	0.000	0.000	0.000
102	B	100	LEU	0	0.033	0.008	20.815	0.008	0.008	0.000	0.000	0.000	0.000
103	B	101	PRO	0	0.055	0.017	21.916	0.003	0.003	0.000	0.000	0.000	0.000
104	B	102	GLY	0	0.025	0.022	25.142	0.004	0.004	0.000	0.000	0.000	0.000
105	B	103	GLU	-1	-0.866	-0.960	27.548	-0.036	-0.036	0.000	0.000	0.000	0.000
106	B	104	ALA	0	0.013	0.003	27.487	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	105	GLN	0	0.042	0.017	27.764	0.003	0.003	0.000	0.000	0.000	0.000
108	B	106	LYS	1	0.774	0.899	23.888	0.055	0.055	0.000	0.000	0.000	0.000
109	B	107	ILE	0	0.011	0.000	23.004	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	108	ASP	-1	-0.803	-0.866	23.277	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	109	ARG	1	0.877	0.925	21.838	0.016	0.016	0.000	0.000	0.000	0.000
112	B	110	LEU	0	-0.020	0.004	17.634	0.008	0.008	0.000	0.000	0.000	0.000
113	B	111	VAL	0	0.002	-0.005	19.248	0.004	0.004	0.000	0.000	0.000	0.000
114	B	112	GLN	0	-0.040	-0.025	21.416	0.013	0.013	0.000	0.000	0.000	0.000
115	B	113	SER	0	0.019	0.036	15.925	0.016	0.016	0.000	0.000	0.000	0.000
116	B	114	PHE	0	-0.009	0.002	16.581	0.017	0.017	0.000	0.000	0.000	0.000
117	B	115	SER	0	-0.038	-0.027	17.886	0.011	0.011	0.000	0.000	0.000	0.000
118	B	116	GLY	0	0.023	0.002	18.916	0.007	0.007	0.000	0.000	0.000	0.000
119	B	117	ALA	0	-0.014	-0.011	13.766	0.019	0.019	0.000	0.000	0.000	0.000
120	B	118	TYR	0	0.027	0.008	15.445	0.015	0.015	0.000	0.000	0.000	0.000
121	B	119	PHE	0	0.022	0.008	17.575	0.009	0.009	0.000	0.000	0.000	0.000
122	B	120	GLN	0	-0.073	-0.045	15.627	0.027	0.027	0.000	0.000	0.000	0.000
123	B	121	GLN	0	-0.007	0.002	11.474	0.002	0.002	0.000	0.000	0.000	0.000
124	B	122	ASN	0	-0.037	-0.012	15.797	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	123	PRO	0	0.005	0.008	19.032	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	124	ASP	-1	-0.934	-0.966	21.660	0.050	0.050	0.000	0.000	0.000	0.000
127	B	125	VAL	0	-0.034	-0.011	22.368	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	126	VAL	0	-0.071	-0.038	22.421	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	127	SER	0	0.006	0.002	24.432	0.008	0.008	0.000	0.000	0.000	0.000
130	B	128	ASN	0	0.010	-0.013	24.634	0.004	0.004	0.000	0.000	0.000	0.000
131	B	129	ALA	0	0.059	0.027	22.115	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	130	ASP	-1	-0.866	-0.933	23.504	0.038	0.038	0.000	0.000	0.000	0.000
133	B	131	ALA	0	0.011	0.020	26.980	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	132	ALA	0	0.014	0.003	22.364	-0.008	-0.008	0.000	0.000	0.000	0.000
135	B	133	TYR	0	-0.082	-0.071	24.505	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	134	LEU	0	-0.009	0.010	25.574	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	135	LEU	0	0.005	0.008	25.643	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	136	ALA	0	0.014	0.016	23.464	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	137	PHE	0	0.023	0.009	25.315	-0.008	-0.008	0.000	0.000	0.000	0.000
140	B	138	GLN	0	0.024	0.012	28.326	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	139	THR	0	0.011	-0.021	25.758	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	140	ILE	0	-0.005	-0.008	24.173	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	141	MET	0	-0.026	0.003	28.151	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	142	LEU	0	0.005	0.002	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	143	ASN	0	0.027	0.011	28.058	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	144	THR	0	-0.044	-0.013	30.224	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	145	ASP	-1	-0.895	-0.969	32.964	-0.030	-0.030	0.000	0.000	0.000	0.000
148	B	146	LEU	0	-0.073	-0.043	32.918	0.001	0.001	0.000	0.000	0.000	0.000
149	B	147	HIS	0	-0.038	-0.021	31.307	0.000	0.000	0.000	0.000	0.000	0.000
150	B	148	ASN	0	0.033	0.052	35.303	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	149	PRO	0	0.008	-0.009	37.381	0.003	0.003	0.000	0.000	0.000	0.000
152	B	150	SER	0	-0.082	-0.047	40.438	0.003	0.003	0.000	0.000	0.000	0.000
153	B	151	ILE	0	-0.004	0.008	39.164	0.003	0.003	0.000	0.000	0.000	0.000
154	B	152	PRO	0	0.008	-0.005	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	153	GLU	-1	-0.755	-0.872	40.257	-0.034	-0.034	0.000	0.000	0.000	0.000
156	B	154	LYS	1	0.911	0.951	43.074	0.019	0.019	0.000	0.000	0.000	0.000
157	B	155	ASN	0	-0.038	-0.026	44.354	0.003	0.003	0.000	0.000	0.000	0.000
158	B	156	LYS	1	0.810	0.929	38.562	0.038	0.038	0.000	0.000	0.000	0.000
159	B	157	MET	0	-0.009	0.020	36.554	0.002	0.002	0.000	0.000	0.000	0.000
160	B	158	THR	0	0.014	0.004	38.225	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	159	VAL	0	0.080	0.035	35.429	0.001	0.001	0.000	0.000	0.000	0.000
162	B	160	ASP	-1	-0.856	-0.936	37.613	-0.011	-0.011	0.000	0.000	0.000	0.000
163	B	161	GLY	0	-0.044	-0.017	39.992	0.002	0.002	0.000	0.000	0.000	0.000
164	B	162	LEU	0	0.070	0.032	32.038	0.002	0.002	0.000	0.000	0.000	0.000
165	B	163	LYS	1	0.767	0.884	36.042	0.013	0.013	0.000	0.000	0.000	0.000
166	B	164	ARG	1	0.901	0.954	37.378	0.010	0.010	0.000	0.000	0.000	0.000
167	B	165	ASN	0	-0.030	-0.029	35.736	0.003	0.003	0.000	0.000	0.000	0.000
168	B	166	LEU	0	0.024	0.021	31.631	0.000	0.000	0.000	0.000	0.000	0.000
169	B	167	ARG	1	0.771	0.872	34.899	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	168	GLY	0	0.004	0.009	36.644	0.000	0.000	0.000	0.000	0.000	0.000
171	B	169	GLY	0	0.003	-0.006	33.207	0.003	0.003	0.000	0.000	0.000	0.000
172	B	170	ASN	0	-0.026	-0.025	28.887	0.005	0.005	0.000	0.000	0.000	0.000
173	B	171	ASN	0	-0.040	-0.031	29.803	0.001	0.001	0.000	0.000	0.000	0.000
174	B	172	GLY	0	0.026	0.029	31.850	0.002	0.002	0.000	0.000	0.000	0.000
175	B	173	GLY	0	-0.009	0.003	34.074	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	174	ASP	-1	-0.810	-0.891	34.386	0.009	0.009	0.000	0.000	0.000	0.000
177	B	175	PHE	0	0.049	0.015	28.004	0.003	0.003	0.000	0.000	0.000	0.000
178	B	176	ASP	-1	-0.822	-0.901	30.887	0.000	0.000	0.000	0.000	0.000	0.000
179	B	177	ALA	0	0.010	0.000	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	178	LYS	1	0.939	0.953	31.016	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	179	PHE	0	0.049	0.029	25.030	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	180	LEU	0	0.001	-0.004	29.686	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	181	GLU	-1	-0.845	-0.933	31.857	-0.015	-0.015	0.000	0.000	0.000	0.000
184	B	182	GLU	-1	-0.957	-0.951	26.246	-0.029	-0.029	0.000	0.000	0.000	0.000
185	B	183	LEU	0	0.008	0.013	27.029	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	184	TYR	0	-0.025	-0.052	28.719	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	185	SER	0	-0.039	-0.035	31.159	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	186	GLU	-1	-0.823	-0.890	24.139	-0.066	-0.066	0.000	0.000	0.000	0.000
189	B	187	ILE	0	-0.042	-0.013	26.467	-0.007	-0.007	0.000	0.000	0.000	0.000
190	B	188	LYS	1	0.889	0.949	28.833	0.034	0.034	0.000	0.000	0.000	0.000
191	B	189	ALA	0	-0.029	-0.006	29.772	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	190	LYS	1	0.919	0.953	23.188	0.115	0.115	0.000	0.000	0.000	0.000
193	B	191	PRO	0	0.098	0.063	26.701	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	192	PHE	0	-0.006	-0.017	22.946	-0.011	-0.011	0.000	0.000	0.000	0.000
195	B	193	GLU	-1	-0.820	-0.891	21.124	-0.177	-0.177	0.000	0.000	0.000	0.000
196	B	194	LEU	0	0.002	-0.001	22.492	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	195	ASN	0	-0.010	0.004	21.573	0.001	0.001	0.000	0.000	0.000	0.000
198	B	196	PHE	0	-0.004	-0.001	23.237	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	197	VAL	0	-0.020	0.006	24.010	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	198	LYS	1	0.834	0.896	26.427	0.121	0.121	0.000	0.000	0.000	0.000
201	B	199	THR	0	-0.009	-0.025	29.890	0.000	0.000	0.000	0.000	0.000	0.000
202	B	200	SER	0	-0.020	0.002	30.563	0.007	0.007	0.000	0.000	0.000	0.000
203	B	201	PRO	0	-0.046	-0.015	26.084	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:GLY)