FMO DATABASE

FMODB ID: G6R51

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2262738.755542
FMO2-HF: Nuclear repulsion	2182961.091502
FMO2-HF: Total energy	-79777.66404
FMO2-MP2: Total energy	-80012.991499

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.
-2.999	-0.035000000000001	0.248	-1.669	-1.544	-0.009

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 : -0.019 / 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	B	1	SER	0	0.016	-0.008	3.800	0.457	1.642	-0.024	-0.609	-0.553	0.000
4	B	2	HIS	0	0.026	0.019	6.935	0.177	0.177	0.000	0.000	0.000	0.000
5	B	3	PRO	0	0.059	0.008	9.841	-0.147	-0.147	0.000	0.000	0.000	0.000
6	B	4	GLU	-1	-0.819	-0.886	12.187	-0.064	-0.064	0.000	0.000	0.000	0.000
7	B	5	ILE	0	-0.011	0.004	11.062	-0.027	-0.027	0.000	0.000	0.000	0.000
8	B	6	GLU	-1	-0.945	-0.971	9.463	-0.672	-0.672	0.000	0.000	0.000	0.000
9	B	7	LYS	1	0.815	0.889	12.264	0.045	0.045	0.000	0.000	0.000	0.000
10	B	8	ALA	0	-0.001	0.002	15.736	0.009	0.009	0.000	0.000	0.000	0.000
11	B	9	GLN	0	-0.002	-0.005	12.691	-0.019	-0.019	0.000	0.000	0.000	0.000
12	B	10	ARG	1	0.939	0.962	15.459	0.225	0.225	0.000	0.000	0.000	0.000
13	B	11	GLU	-1	-0.839	-0.897	18.775	-0.094	-0.094	0.000	0.000	0.000	0.000
14	B	12	ILE	0	-0.013	-0.006	14.872	0.013	0.013	0.000	0.000	0.000	0.000
15	B	13	ILE	0	-0.020	-0.010	14.744	0.007	0.007	0.000	0.000	0.000	0.000
16	B	14	GLU	-1	-0.957	-0.968	18.198	-0.127	-0.127	0.000	0.000	0.000	0.000
17	B	15	ALA	0	-0.014	-0.008	20.975	0.015	0.015	0.000	0.000	0.000	0.000
18	B	16	PHE	0	-0.026	-0.021	18.103	0.013	0.013	0.000	0.000	0.000	0.000
19	B	17	ASN	0	-0.009	-0.034	19.603	0.006	0.006	0.000	0.000	0.000	0.000
20	B	18	ALA	0	-0.007	0.033	22.266	0.011	0.011	0.000	0.000	0.000	0.000
21	B	19	LYS	1	0.915	0.941	24.049	0.077	0.077	0.000	0.000	0.000	0.000
22	B	20	PRO	0	0.107	0.062	20.866	0.003	0.003	0.000	0.000	0.000	0.000
23	B	21	LYS	1	0.887	0.922	20.658	0.047	0.047	0.000	0.000	0.000	0.000
24	B	22	ASN	0	-0.039	-0.009	22.160	0.014	0.014	0.000	0.000	0.000	0.000
25	B	23	GLY	0	0.064	0.037	19.396	0.004	0.004	0.000	0.000	0.000	0.000
26	B	24	ILE	0	-0.003	-0.009	16.134	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	25	ASN	0	-0.019	-0.028	18.082	0.017	0.017	0.000	0.000	0.000	0.000
28	B	26	LYS	1	0.944	0.985	19.298	0.097	0.097	0.000	0.000	0.000	0.000
29	B	27	ILE	0	0.004	0.010	13.119	0.009	0.009	0.000	0.000	0.000	0.000
30	B	28	LYS	1	0.840	0.900	15.969	0.048	0.048	0.000	0.000	0.000	0.000
31	B	29	GLU	-1	-0.904	-0.945	17.841	-0.015	-0.015	0.000	0.000	0.000	0.000
32	B	30	ILE	0	0.000	0.001	15.574	0.017	0.017	0.000	0.000	0.000	0.000
33	B	31	CYS	0	-0.054	-0.030	13.941	0.030	0.030	0.000	0.000	0.000	0.000
34	B	32	GLU	-1	-0.947	-0.959	16.059	0.084	0.084	0.000	0.000	0.000	0.000
35	B	33	GLN	0	-0.017	0.001	19.576	0.008	0.008	0.000	0.000	0.000	0.000
36	B	34	TYR	0	-0.132	-0.095	15.986	0.019	0.019	0.000	0.000	0.000	0.000
37	B	35	LYS	1	0.864	0.943	16.629	-0.092	-0.092	0.000	0.000	0.000	0.000
38	B	36	ILE	0	-0.004	0.014	11.499	0.051	0.051	0.000	0.000	0.000	0.000
39	B	37	SER	0	-0.008	-0.034	12.136	-0.075	-0.075	0.000	0.000	0.000	0.000
40	B	38	PRO	0	0.061	0.015	12.012	0.001	0.001	0.000	0.000	0.000	0.000
41	B	39	ASN	0	-0.052	-0.022	12.644	-0.035	-0.035	0.000	0.000	0.000	0.000
42	B	40	GLU	-1	-0.787	-0.893	8.107	0.206	0.206	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.772	-0.865	8.137	-0.226	-0.226	0.000	0.000	0.000	0.000
44	B	42	ILE	0	-0.038	-0.029	9.421	-0.161	-0.161	0.000	0.000	0.000	0.000
45	B	43	ALA	0	-0.023	-0.001	8.948	-0.088	-0.088	0.000	0.000	0.000	0.000
46	B	44	GLU	-1	-0.853	-0.928	3.187	-4.994	-3.383	0.255	-0.991	-0.875	-0.009
47	B	45	PHE	0	0.020	0.011	6.532	-0.332	-0.332	0.000	0.000	0.000	0.000
48	B	46	PHE	0	-0.030	-0.020	9.425	-0.039	-0.039	0.000	0.000	0.000	0.000
49	B	47	HIS	1	0.805	0.909	6.432	0.548	0.548	0.000	0.000	0.000	0.000
50	B	48	GLN	0	-0.045	-0.025	3.481	0.905	1.073	0.017	-0.069	-0.116	0.000
51	B	49	GLN	0	-0.011	-0.008	7.772	0.190	0.190	0.000	0.000	0.000	0.000
52	B	50	ARG	1	0.924	0.961	10.865	0.523	0.523	0.000	0.000	0.000	0.000
53	B	51	LYS	1	0.849	0.899	12.768	0.525	0.525	0.000	0.000	0.000	0.000
54	B	52	ASN	0	-0.033	-0.001	14.448	0.075	0.075	0.000	0.000	0.000	0.000
55	B	53	LEU	0	-0.002	0.014	13.723	0.039	0.039	0.000	0.000	0.000	0.000
56	B	54	ASP	-1	-0.809	-0.890	17.395	-0.160	-0.160	0.000	0.000	0.000	0.000
57	B	55	LEU	0	-0.001	-0.037	15.953	0.008	0.008	0.000	0.000	0.000	0.000
58	B	56	GLU	-1	-0.845	-0.923	18.930	-0.120	-0.120	0.000	0.000	0.000	0.000
59	B	57	ALA	0	0.022	0.025	20.904	0.012	0.012	0.000	0.000	0.000	0.000
60	B	58	VAL	0	-0.033	-0.011	14.748	0.010	0.010	0.000	0.000	0.000	0.000
61	B	59	GLY	0	0.019	0.017	18.037	0.014	0.014	0.000	0.000	0.000	0.000
62	B	60	ASP	-1	-0.852	-0.898	19.570	-0.067	-0.067	0.000	0.000	0.000	0.000
63	B	61	TYR	0	-0.012	-0.033	16.540	0.014	0.014	0.000	0.000	0.000	0.000
64	B	62	LEU	0	0.021	0.006	14.028	0.021	0.021	0.000	0.000	0.000	0.000
65	B	63	SER	0	0.003	-0.002	18.099	0.020	0.020	0.000	0.000	0.000	0.000
66	B	64	SER	0	-0.044	-0.029	21.351	0.013	0.013	0.000	0.000	0.000	0.000
67	B	65	PRO	0	-0.012	-0.017	22.330	0.004	0.004	0.000	0.000	0.000	0.000
68	B	66	GLU	-1	-0.910	-0.940	22.991	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	67	ALA	0	0.036	0.010	22.003	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	68	GLU	-1	-0.761	-0.852	18.638	-0.024	-0.024	0.000	0.000	0.000	0.000
71	B	69	ASN	0	-0.034	-0.036	17.711	0.010	0.010	0.000	0.000	0.000	0.000
72	B	70	GLN	0	0.056	0.027	17.476	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	71	GLN	0	0.016	0.023	15.428	0.018	0.018	0.000	0.000	0.000	0.000
74	B	72	VAL	0	-0.025	-0.008	12.692	0.021	0.021	0.000	0.000	0.000	0.000
75	B	73	LEU	0	-0.004	0.016	12.717	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	74	LYS	1	0.904	0.950	13.727	-0.171	-0.171	0.000	0.000	0.000	0.000
77	B	75	ALA	0	-0.010	-0.005	9.874	0.019	0.019	0.000	0.000	0.000	0.000
78	B	76	PHE	0	-0.011	-0.009	9.300	0.016	0.016	0.000	0.000	0.000	0.000
79	B	77	THR	0	0.025	-0.025	9.842	-0.055	-0.055	0.000	0.000	0.000	0.000
80	B	78	SER	0	-0.064	-0.022	10.191	0.025	0.025	0.000	0.000	0.000	0.000
81	B	79	GLN	0	0.018	0.008	5.387	-0.108	-0.108	0.000	0.000	0.000	0.000
82	B	80	MET	0	-0.087	-0.020	6.904	-0.084	-0.084	0.000	0.000	0.000	0.000
83	B	81	ASN	0	-0.011	-0.004	9.460	0.099	0.099	0.000	0.000	0.000	0.000
84	B	82	PHE	0	-0.031	-0.041	11.071	-0.043	-0.043	0.000	0.000	0.000	0.000
85	B	83	ASN	0	0.009	0.022	13.702	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	84	GLY	0	0.001	0.008	14.668	-0.022	-0.022	0.000	0.000	0.000	0.000
87	B	85	GLN	0	-0.007	-0.019	14.411	-0.040	-0.040	0.000	0.000	0.000	0.000
88	B	86	SER	0	-0.018	-0.016	18.246	0.012	0.012	0.000	0.000	0.000	0.000
89	B	87	PHE	0	0.044	0.012	20.189	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	88	VAL	0	-0.003	0.003	21.220	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	89	GLU	-1	-0.938	-0.963	19.146	-0.098	-0.098	0.000	0.000	0.000	0.000
92	B	90	GLY	0	0.046	0.024	16.899	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	91	LEU	0	-0.005	-0.005	17.358	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	92	ARG	1	0.807	0.890	19.706	0.087	0.087	0.000	0.000	0.000	0.000
95	B	93	THR	0	-0.030	-0.016	13.854	-0.019	-0.019	0.000	0.000	0.000	0.000
96	B	94	PHE	0	0.004	0.006	14.797	-0.027	-0.027	0.000	0.000	0.000	0.000
97	B	95	LEU	0	0.001	-0.008	16.242	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	96	LYS	1	0.794	0.893	17.760	0.193	0.193	0.000	0.000	0.000	0.000
99	B	97	THR	0	-0.073	-0.026	12.607	-0.040	-0.040	0.000	0.000	0.000	0.000
100	B	98	PHE	0	-0.017	-0.010	15.573	-0.032	-0.032	0.000	0.000	0.000	0.000
101	B	99	LYS	1	0.882	0.969	18.142	0.182	0.182	0.000	0.000	0.000	0.000
102	B	100	LEU	0	0.029	-0.001	21.218	0.005	0.005	0.000	0.000	0.000	0.000
103	B	101	PRO	0	0.088	0.046	22.409	0.002	0.002	0.000	0.000	0.000	0.000
104	B	102	GLY	0	0.017	0.018	25.521	0.004	0.004	0.000	0.000	0.000	0.000
105	B	103	GLU	-1	-0.865	-0.964	28.104	-0.053	-0.053	0.000	0.000	0.000	0.000
106	B	104	ALA	0	0.026	0.008	28.012	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	105	GLN	0	0.036	0.006	28.364	0.000	0.000	0.000	0.000	0.000	0.000
108	B	106	LYS	1	0.798	0.911	24.512	0.074	0.074	0.000	0.000	0.000	0.000
109	B	107	ILE	0	0.004	0.001	23.684	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	108	ASP	-1	-0.804	-0.868	23.843	-0.022	-0.022	0.000	0.000	0.000	0.000
111	B	109	ARG	1	0.897	0.948	22.326	0.039	0.039	0.000	0.000	0.000	0.000
112	B	110	LEU	0	-0.032	-0.004	18.266	0.005	0.005	0.000	0.000	0.000	0.000
113	B	111	VAL	0	0.004	-0.006	19.674	0.002	0.002	0.000	0.000	0.000	0.000
114	B	112	GLN	0	-0.036	-0.021	21.587	0.012	0.012	0.000	0.000	0.000	0.000
115	B	113	SER	0	0.016	0.025	16.297	0.014	0.014	0.000	0.000	0.000	0.000
116	B	114	PHE	0	-0.012	0.000	16.942	0.015	0.015	0.000	0.000	0.000	0.000
117	B	115	SER	0	-0.035	-0.020	18.176	0.012	0.012	0.000	0.000	0.000	0.000
118	B	116	GLY	0	0.013	0.000	19.316	0.009	0.009	0.000	0.000	0.000	0.000
119	B	117	ALA	0	-0.020	-0.017	14.251	0.020	0.020	0.000	0.000	0.000	0.000
120	B	118	TYR	0	0.047	0.013	16.191	0.016	0.016	0.000	0.000	0.000	0.000
121	B	119	PHE	0	0.026	0.015	18.236	0.009	0.009	0.000	0.000	0.000	0.000
122	B	120	GLN	0	-0.037	-0.020	16.387	0.022	0.022	0.000	0.000	0.000	0.000
123	B	121	GLN	0	-0.016	-0.005	11.733	0.001	0.001	0.000	0.000	0.000	0.000
124	B	122	ASN	0	-0.057	-0.021	16.299	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	123	PRO	0	-0.015	-0.002	19.295	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	124	ASP	-1	-0.914	-0.960	21.885	0.048	0.048	0.000	0.000	0.000	0.000
127	B	125	VAL	0	-0.047	-0.010	22.427	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	126	VAL	0	-0.065	-0.034	23.283	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	127	SER	0	-0.008	0.001	25.173	0.007	0.007	0.000	0.000	0.000	0.000
130	B	128	ASN	0	0.036	-0.004	25.119	0.004	0.004	0.000	0.000	0.000	0.000
131	B	129	ALA	0	0.060	0.020	22.694	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	130	ASP	-1	-0.886	-0.942	24.041	0.022	0.022	0.000	0.000	0.000	0.000
133	B	131	ALA	0	0.003	0.014	27.437	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	132	ALA	0	0.007	0.004	22.808	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	133	TYR	0	-0.076	-0.072	24.906	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	134	LEU	0	-0.001	0.017	25.843	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	135	LEU	0	0.017	0.013	26.437	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	136	ALA	0	0.003	0.013	23.907	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	137	PHE	0	0.013	0.006	25.785	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	138	GLN	0	0.020	0.008	28.784	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	139	THR	0	0.015	-0.022	26.111	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	140	ILE	0	-0.004	-0.003	24.575	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	141	MET	0	-0.020	-0.002	28.479	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	142	LEU	0	-0.011	-0.005	31.155	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	143	ASN	0	0.018	0.011	28.482	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	144	THR	0	-0.049	-0.021	30.596	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	145	ASP	-1	-0.893	-0.957	33.021	-0.034	-0.034	0.000	0.000	0.000	0.000
148	B	146	LEU	0	-0.076	-0.040	33.331	0.001	0.001	0.000	0.000	0.000	0.000
149	B	147	HIS	0	-0.050	-0.030	31.574	0.001	0.001	0.000	0.000	0.000	0.000
150	B	148	ASN	0	0.029	0.046	35.665	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	149	PRO	0	0.022	-0.007	37.892	0.003	0.003	0.000	0.000	0.000	0.000
152	B	150	SER	0	-0.102	-0.047	40.890	0.002	0.002	0.000	0.000	0.000	0.000
153	B	151	ILE	0	0.012	0.009	39.913	0.002	0.002	0.000	0.000	0.000	0.000
154	B	152	PRO	0	-0.004	-0.004	43.268	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	153	GLU	-1	-0.770	-0.883	40.890	-0.035	-0.035	0.000	0.000	0.000	0.000
156	B	154	LYS	1	0.905	0.948	43.556	0.020	0.020	0.000	0.000	0.000	0.000
157	B	155	ASN	0	-0.037	-0.025	44.431	0.002	0.002	0.000	0.000	0.000	0.000
158	B	156	LYS	1	0.812	0.925	38.928	0.039	0.039	0.000	0.000	0.000	0.000
159	B	157	MET	0	0.008	0.034	36.921	0.001	0.001	0.000	0.000	0.000	0.000
160	B	158	THR	0	0.001	-0.014	38.645	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	159	VAL	0	0.065	0.026	35.893	0.001	0.001	0.000	0.000	0.000	0.000
162	B	160	ASP	-1	-0.877	-0.928	38.079	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	161	GLY	0	-0.053	-0.028	40.557	0.002	0.002	0.000	0.000	0.000	0.000
164	B	162	LEU	0	0.068	0.027	32.497	0.001	0.001	0.000	0.000	0.000	0.000
165	B	163	LYS	1	0.811	0.887	36.403	0.012	0.012	0.000	0.000	0.000	0.000
166	B	164	ARG	1	0.889	0.948	37.696	0.012	0.012	0.000	0.000	0.000	0.000
167	B	165	ASN	0	-0.027	-0.022	36.218	0.002	0.002	0.000	0.000	0.000	0.000
168	B	166	LEU	0	0.004	0.011	31.971	0.000	0.000	0.000	0.000	0.000	0.000
169	B	167	ARG	1	0.791	0.885	35.496	0.000	0.000	0.000	0.000	0.000	0.000
170	B	168	GLY	0	0.007	0.003	37.209	0.000	0.000	0.000	0.000	0.000	0.000
171	B	169	GLY	0	-0.001	-0.008	33.799	0.002	0.002	0.000	0.000	0.000	0.000
172	B	170	ASN	0	-0.022	-0.018	29.439	0.003	0.003	0.000	0.000	0.000	0.000
173	B	171	ASN	0	-0.033	-0.026	30.494	0.002	0.002	0.000	0.000	0.000	0.000
174	B	172	GLY	0	0.026	0.028	32.526	0.002	0.002	0.000	0.000	0.000	0.000
175	B	173	GLY	0	0.003	0.010	34.547	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	174	ASP	-1	-0.798	-0.877	35.116	0.005	0.005	0.000	0.000	0.000	0.000
177	B	175	PHE	0	0.019	-0.001	28.490	0.003	0.003	0.000	0.000	0.000	0.000
178	B	176	ASP	-1	-0.839	-0.932	31.332	0.001	0.001	0.000	0.000	0.000	0.000
179	B	177	ALA	0	-0.010	-0.013	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	178	LYS	1	0.998	1.000	32.116	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	179	PHE	0	0.046	0.026	25.394	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	180	LEU	0	0.015	0.004	29.982	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	181	GLU	-1	-0.857	-0.925	32.156	-0.015	-0.015	0.000	0.000	0.000	0.000
184	B	182	GLU	-1	-0.963	-0.966	26.578	-0.028	-0.028	0.000	0.000	0.000	0.000
185	B	183	LEU	0	0.021	0.017	27.451	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	184	TYR	0	-0.059	-0.067	29.022	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	185	SER	0	-0.038	-0.039	31.413	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	186	GLU	-1	-0.819	-0.881	24.544	-0.061	-0.061	0.000	0.000	0.000	0.000
189	B	187	ILE	0	-0.043	-0.008	26.741	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	188	LYS	1	0.964	0.993	28.989	0.033	0.033	0.000	0.000	0.000	0.000
191	B	189	ALA	0	-0.046	-0.015	30.210	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	190	LYS	1	0.913	0.954	23.127	0.109	0.109	0.000	0.000	0.000	0.000
193	B	191	PRO	0	0.121	0.076	27.120	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	192	PHE	0	-0.029	-0.033	23.428	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	193	GLU	-1	-0.835	-0.897	21.494	-0.173	-0.173	0.000	0.000	0.000	0.000
196	B	194	LEU	0	-0.014	-0.011	22.606	-0.009	-0.009	0.000	0.000	0.000	0.000
197	B	195	ASN	0	-0.002	0.006	22.433	0.000	0.000	0.000	0.000	0.000	0.000
198	B	196	PHE	0	0.019	-0.002	23.751	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	197	VAL	0	-0.013	-0.002	24.609	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	198	LYS	1	0.835	0.911	27.048	0.125	0.125	0.000	0.000	0.000	0.000
201	B	199	THR	0	-0.009	-0.023	30.631	0.000	0.000	0.000	0.000	0.000	0.000
202	B	200	SER	0	-0.005	0.009	31.503	0.007	0.007	0.000	0.000	0.000	0.000
203	B	201	PRO	0	-0.008	0.026	27.445	-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)