FMO DATABASE

FMODB ID: K9ZV3

Calculation Name: 4WRT-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WRT

Chain ID: C

ChEMBL ID:

UniProt ID: Q5V8Z9

Base Structure: X-ray

Registration Date: 2023-06-26

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2830708.02984
FMO2-HF: Nuclear repulsion	2728293.186736
FMO2-HF: Total energy	-102414.843104
FMO2-MP2: Total energy	-102708.573948

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(C:0:GLY)

Summations of interaction energy for fragment #1(C:0: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.
-0.182	1.447	0.002	-0.816	-0.814	0.002

Interaction energy analysis for fragmet #1(C:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.029

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	C	2	THR	0	-0.025	-0.020	3.450	0.364	1.905	0.003	-0.811	-0.732	0.002
4	C	3	LEU	0	0.053	0.030	5.294	0.367	0.455	-0.001	-0.005	-0.082	0.000
5	C	4	ALA	0	0.116	0.056	7.033	0.338	0.338	0.000	0.000	0.000	0.000
6	C	5	LYS	1	0.896	0.945	6.875	-0.578	-0.578	0.000	0.000	0.000	0.000
7	C	6	ILE	0	0.011	0.017	9.626	0.094	0.094	0.000	0.000	0.000	0.000
8	C	7	GLU	-1	-0.880	-0.952	10.570	-0.631	-0.631	0.000	0.000	0.000	0.000
9	C	8	LEU	0	-0.026	-0.007	11.802	0.064	0.064	0.000	0.000	0.000	0.000
10	C	9	LEU	0	0.015	0.015	14.173	0.035	0.035	0.000	0.000	0.000	0.000
11	C	10	LYS	1	0.960	0.970	15.730	0.234	0.234	0.000	0.000	0.000	0.000
12	C	11	GLN	0	-0.070	-0.048	15.509	0.028	0.028	0.000	0.000	0.000	0.000
13	C	12	LEU	0	0.036	0.009	18.032	0.014	0.014	0.000	0.000	0.000	0.000
14	C	13	LEU	0	-0.009	0.001	19.121	0.010	0.010	0.000	0.000	0.000	0.000
15	C	14	ARG	1	0.886	0.953	19.996	0.148	0.148	0.000	0.000	0.000	0.000
16	C	15	ASP	-1	-0.807	-0.893	24.052	-0.018	-0.018	0.000	0.000	0.000	0.000
17	C	16	ASN	0	-0.045	-0.037	25.823	0.001	0.001	0.000	0.000	0.000	0.000
18	C	17	GLU	-1	-0.822	-0.892	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	18	ALA	0	-0.003	-0.007	23.033	0.008	0.008	0.000	0.000	0.000	0.000
20	C	19	LYS	1	0.852	0.926	24.019	0.057	0.057	0.000	0.000	0.000	0.000
21	C	20	THR	0	-0.034	-0.023	25.026	0.006	0.006	0.000	0.000	0.000	0.000
22	C	21	VAL	0	0.046	0.023	25.208	0.007	0.007	0.000	0.000	0.000	0.000
23	C	22	LEU	0	-0.053	-0.034	20.211	0.010	0.010	0.000	0.000	0.000	0.000
24	C	23	LYS	1	0.905	0.954	23.661	0.012	0.012	0.000	0.000	0.000	0.000
25	C	24	GLN	0	-0.031	-0.008	26.271	0.001	0.001	0.000	0.000	0.000	0.000
26	C	25	THR	0	-0.052	-0.015	25.569	0.003	0.003	0.000	0.000	0.000	0.000
27	C	26	THR	0	-0.027	-0.051	25.720	0.003	0.003	0.000	0.000	0.000	0.000
28	C	27	VAL	0	0.039	-0.002	22.202	0.004	0.004	0.000	0.000	0.000	0.000
29	C	28	ASP	-1	-0.820	-0.881	24.511	0.100	0.100	0.000	0.000	0.000	0.000
30	C	29	GLN	0	0.049	0.025	27.708	0.002	0.002	0.000	0.000	0.000	0.000
31	C	30	TYR	0	0.052	0.039	20.783	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	31	ASN	0	-0.065	-0.040	25.284	0.010	0.010	0.000	0.000	0.000	0.000
33	C	32	ILE	0	-0.023	-0.004	27.091	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	33	ILE	0	0.068	0.027	24.547	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	34	ARG	1	0.891	0.943	21.840	-0.122	-0.122	0.000	0.000	0.000	0.000
36	C	35	LYS	1	0.877	0.939	26.048	-0.098	-0.098	0.000	0.000	0.000	0.000
37	C	36	PHE	0	0.007	0.030	29.488	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	37	ASN	0	-0.016	-0.007	29.699	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	38	THR	0	0.042	0.018	31.792	0.000	0.000	0.000	0.000	0.000	0.000
40	C	39	SER	0	-0.065	-0.023	33.208	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	40	ARG	1	0.988	0.974	35.266	-0.032	-0.032	0.000	0.000	0.000	0.000
42	C	41	ILE	0	0.004	0.001	37.031	0.001	0.001	0.000	0.000	0.000	0.000
43	C	42	GLU	-1	-0.781	-0.850	38.795	0.034	0.034	0.000	0.000	0.000	0.000
44	C	43	LYS	1	0.946	0.956	40.768	-0.036	-0.036	0.000	0.000	0.000	0.000
45	C	44	ASN	0	-0.004	-0.004	43.948	0.001	0.001	0.000	0.000	0.000	0.000
46	C	45	PRO	0	0.069	0.025	39.783	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	46	SER	0	0.022	0.017	41.213	0.000	0.000	0.000	0.000	0.000	0.000
48	C	47	LEU	0	0.016	0.012	43.311	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	48	ARG	1	0.864	0.904	40.265	-0.034	-0.034	0.000	0.000	0.000	0.000
50	C	49	MET	0	0.037	0.023	35.734	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	50	LYS	1	0.943	0.966	40.464	-0.034	-0.034	0.000	0.000	0.000	0.000
52	C	51	TRP	0	0.030	0.019	42.920	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	52	ALA	0	0.013	0.011	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	53	MET	0	-0.027	-0.021	36.182	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	54	CYS	0	-0.066	-0.013	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	55	SER	0	-0.042	-0.028	39.887	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	56	ASN	0	0.021	-0.001	39.267	0.003	0.003	0.000	0.000	0.000	0.000
58	C	57	PHE	0	-0.019	-0.023	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	58	PRO	0	-0.018	0.010	35.118	0.001	0.001	0.000	0.000	0.000	0.000
60	C	59	LEU	0	-0.028	-0.009	30.548	0.006	0.006	0.000	0.000	0.000	0.000
61	C	60	ALA	0	0.047	0.019	28.367	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	61	LEU	0	0.000	0.012	24.624	0.010	0.010	0.000	0.000	0.000	0.000
63	C	62	THR	0	0.009	-0.002	19.295	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	63	LYS	1	0.821	0.898	20.764	0.010	0.010	0.000	0.000	0.000	0.000
65	C	64	GLY	0	0.039	0.015	17.922	0.007	0.007	0.000	0.000	0.000	0.000
66	C	65	ASP	-1	-0.845	-0.927	16.317	-0.081	-0.081	0.000	0.000	0.000	0.000
67	C	66	MET	0	-0.040	-0.014	16.177	-0.009	-0.009	0.000	0.000	0.000	0.000
68	C	67	ALA	0	0.043	0.024	20.072	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	68	ASN	0	-0.059	-0.035	20.254	0.005	0.005	0.000	0.000	0.000	0.000
70	C	69	ARG	1	0.940	0.973	17.495	0.027	0.027	0.000	0.000	0.000	0.000
71	C	70	ILE	0	-0.011	0.021	23.783	0.001	0.001	0.000	0.000	0.000	0.000
72	C	71	PRO	0	0.018	0.021	26.864	-0.005	-0.005	0.000	0.000	0.000	0.000
73	C	72	LEU	0	0.015	-0.015	29.693	0.005	0.005	0.000	0.000	0.000	0.000
74	C	73	GLU	-1	-0.857	-0.924	32.099	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	74	TYR	0	0.031	0.006	33.902	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	75	LYS	1	0.924	0.968	35.915	0.003	0.003	0.000	0.000	0.000	0.000
77	C	76	GLY	0	0.058	0.032	39.340	0.001	0.001	0.000	0.000	0.000	0.000
78	C	77	ILE	0	-0.051	-0.021	37.432	0.001	0.001	0.000	0.000	0.000	0.000
79	C	78	GLN	0	-0.010	-0.013	36.469	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	79	LEU	0	-0.030	0.001	31.321	0.004	0.004	0.000	0.000	0.000	0.000
81	C	80	LYS	1	0.817	0.899	26.329	0.014	0.014	0.000	0.000	0.000	0.000
82	C	81	THR	0	0.038	0.034	32.136	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	82	ASN	0	0.012	-0.001	31.021	0.000	0.000	0.000	0.000	0.000	0.000
84	C	83	ALA	0	-0.018	0.007	31.358	-0.002	-0.002	0.000	0.000	0.000	0.000
85	C	84	GLU	-1	-0.799	-0.890	26.884	-0.013	-0.013	0.000	0.000	0.000	0.000
86	C	85	ASP	-1	-0.802	-0.896	28.426	0.040	0.040	0.000	0.000	0.000	0.000
87	C	86	ILE	0	-0.048	-0.036	29.063	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	87	GLY	0	-0.018	0.001	28.128	0.000	0.000	0.000	0.000	0.000	0.000
89	C	88	THR	0	-0.051	-0.054	24.200	0.003	0.003	0.000	0.000	0.000	0.000
90	C	89	LYS	1	0.865	0.936	23.602	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	90	GLY	0	0.039	0.023	24.609	-0.012	-0.012	0.000	0.000	0.000	0.000
92	C	91	GLN	0	-0.018	-0.015	25.282	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	92	MET	0	0.024	0.016	28.173	0.008	0.008	0.000	0.000	0.000	0.000
94	C	93	CYS	0	-0.037	-0.032	29.717	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	94	SER	0	0.037	0.026	31.804	0.004	0.004	0.000	0.000	0.000	0.000
96	C	95	ILE	0	0.045	0.002	32.949	0.003	0.003	0.000	0.000	0.000	0.000
97	C	96	ALA	0	0.027	0.025	34.210	0.002	0.002	0.000	0.000	0.000	0.000
98	C	97	ALA	0	0.014	0.013	29.805	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	98	VAL	0	0.007	0.003	29.309	0.001	0.001	0.000	0.000	0.000	0.000
100	C	99	THR	0	-0.021	-0.019	30.482	0.003	0.003	0.000	0.000	0.000	0.000
101	C	100	TRP	0	0.036	0.023	26.717	0.001	0.001	0.000	0.000	0.000	0.000
102	C	101	TRP	0	0.023	-0.006	20.976	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	102	ASN	0	-0.048	-0.038	27.970	0.005	0.005	0.000	0.000	0.000	0.000
104	C	103	THR	0	-0.057	-0.024	29.847	0.000	0.000	0.000	0.000	0.000	0.000
105	C	104	TYR	0	-0.050	-0.032	29.884	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	105	GLY	0	0.011	0.029	26.078	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	106	PRO	0	-0.096	-0.043	20.848	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	107	ILE	0	0.048	0.016	22.552	0.012	0.012	0.000	0.000	0.000	0.000
109	C	108	GLY	0	-0.031	-0.007	19.202	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	109	ASP	-1	-0.866	-0.941	16.764	0.174	0.174	0.000	0.000	0.000	0.000
111	C	110	THR	0	-0.017	-0.011	18.844	0.010	0.010	0.000	0.000	0.000	0.000
112	C	111	GLU	-1	-0.737	-0.826	17.910	0.191	0.191	0.000	0.000	0.000	0.000
113	C	112	GLY	0	0.012	0.000	19.310	0.032	0.032	0.000	0.000	0.000	0.000
114	C	113	PHE	0	-0.001	0.001	21.128	0.000	0.000	0.000	0.000	0.000	0.000
115	C	114	GLU	-1	-0.918	-0.975	23.418	0.106	0.106	0.000	0.000	0.000	0.000
116	C	115	ARG	1	0.729	0.819	19.495	-0.205	-0.205	0.000	0.000	0.000	0.000
117	C	116	VAL	0	-0.030	0.006	20.586	0.009	0.009	0.000	0.000	0.000	0.000
118	C	117	TYR	0	-0.025	-0.029	23.574	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	118	GLU	-1	-0.764	-0.852	26.828	0.133	0.133	0.000	0.000	0.000	0.000
120	C	119	SER	0	0.008	-0.001	28.703	-0.013	-0.013	0.000	0.000	0.000	0.000
121	C	120	PHE	0	-0.045	-0.046	30.341	-0.008	-0.008	0.000	0.000	0.000	0.000
122	C	121	PHE	0	0.059	0.027	28.193	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	122	LEU	0	0.022	0.017	32.207	-0.008	-0.008	0.000	0.000	0.000	0.000
124	C	123	ARG	1	0.831	0.928	33.866	-0.100	-0.100	0.000	0.000	0.000	0.000
125	C	124	LYS	1	0.812	0.893	35.820	-0.067	-0.067	0.000	0.000	0.000	0.000
126	C	125	MET	0	0.009	0.020	36.452	-0.004	-0.004	0.000	0.000	0.000	0.000
127	C	126	ARG	1	0.888	0.901	36.361	-0.084	-0.084	0.000	0.000	0.000	0.000
128	C	127	LEU	0	-0.015	0.003	40.659	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	128	ASP	-1	-0.799	-0.892	39.109	0.057	0.057	0.000	0.000	0.000	0.000
130	C	129	ASN	0	-0.067	-0.038	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	130	ALA	0	-0.007	0.020	43.798	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	131	THR	0	-0.043	-0.020	46.281	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	132	TRP	0	0.017	-0.007	47.345	0.001	0.001	0.000	0.000	0.000	0.000
134	C	133	GLY	0	0.009	0.003	52.743	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	134	ARG	1	0.933	0.961	56.453	-0.026	-0.026	0.000	0.000	0.000	0.000
136	C	135	ILE	0	0.058	0.049	57.231	0.001	0.001	0.000	0.000	0.000	0.000
137	C	136	THR	0	-0.071	-0.046	59.179	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	137	PHE	0	0.032	-0.002	60.959	0.001	0.001	0.000	0.000	0.000	0.000
139	C	138	GLY	0	0.028	0.018	63.941	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	139	PRO	0	0.002	0.011	63.552	0.001	0.001	0.000	0.000	0.000	0.000
141	C	140	VAL	0	-0.031	-0.015	58.421	0.001	0.001	0.000	0.000	0.000	0.000
142	C	141	GLU	-1	-0.884	-0.943	60.955	0.030	0.030	0.000	0.000	0.000	0.000
143	C	142	ARG	1	0.772	0.879	53.120	-0.038	-0.038	0.000	0.000	0.000	0.000
144	C	143	VAL	0	0.023	0.011	56.113	0.001	0.001	0.000	0.000	0.000	0.000
145	C	144	ARG	1	0.938	0.967	53.716	-0.037	-0.037	0.000	0.000	0.000	0.000
146	C	145	LYS	1	0.937	0.976	51.238	-0.044	-0.044	0.000	0.000	0.000	0.000
147	C	146	ARG	1	0.892	0.948	44.191	-0.061	-0.061	0.000	0.000	0.000	0.000
148	C	147	VAL	0	0.029	0.015	45.932	0.000	0.000	0.000	0.000	0.000	0.000
149	C	148	LEU	0	-0.010	-0.010	38.702	0.001	0.001	0.000	0.000	0.000	0.000
150	C	149	LEU	0	0.011	-0.005	40.142	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	150	ASN	0	0.020	0.006	36.325	0.005	0.005	0.000	0.000	0.000	0.000
152	C	151	PRO	0	0.049	0.035	37.528	0.002	0.002	0.000	0.000	0.000	0.000
153	C	152	LEU	0	-0.069	-0.030	34.192	0.003	0.003	0.000	0.000	0.000	0.000
154	C	153	THR	0	-0.007	-0.025	29.738	-0.008	-0.008	0.000	0.000	0.000	0.000
155	C	154	LYS	1	0.890	0.924	31.790	-0.119	-0.119	0.000	0.000	0.000	0.000
156	C	155	GLU	-1	-0.819	-0.864	32.960	0.087	0.087	0.000	0.000	0.000	0.000
157	C	156	MET	0	-0.019	0.005	29.476	0.003	0.003	0.000	0.000	0.000	0.000
158	C	157	PRO	0	0.018	0.009	34.437	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	158	PRO	0	0.006	-0.007	32.289	0.008	0.008	0.000	0.000	0.000	0.000
160	C	159	ASP	-1	-0.862	-0.926	30.506	0.123	0.123	0.000	0.000	0.000	0.000
161	C	160	GLU	-1	-0.845	-0.906	29.451	0.128	0.128	0.000	0.000	0.000	0.000
162	C	161	ALA	0	0.057	0.014	28.761	0.011	0.011	0.000	0.000	0.000	0.000
163	C	162	SER	0	-0.034	-0.006	26.351	0.019	0.019	0.000	0.000	0.000	0.000
164	C	163	ASN	0	-0.004	-0.019	24.777	0.022	0.022	0.000	0.000	0.000	0.000
165	C	164	VAL	0	0.031	0.013	24.036	0.019	0.019	0.000	0.000	0.000	0.000
166	C	165	ILE	0	-0.012	-0.011	21.919	0.020	0.020	0.000	0.000	0.000	0.000
167	C	166	MET	0	-0.032	0.000	19.364	0.040	0.040	0.000	0.000	0.000	0.000
168	C	167	GLU	-1	-0.833	-0.895	19.185	0.281	0.281	0.000	0.000	0.000	0.000
169	C	168	ILE	0	-0.052	-0.022	19.251	0.026	0.026	0.000	0.000	0.000	0.000
170	C	169	LEU	0	-0.059	-0.025	16.386	0.046	0.046	0.000	0.000	0.000	0.000
171	C	170	PHE	0	-0.030	-0.016	15.084	0.088	0.088	0.000	0.000	0.000	0.000
172	C	171	PRO	0	0.054	0.017	14.826	-0.022	-0.022	0.000	0.000	0.000	0.000
173	C	172	LYS	1	0.885	0.944	8.776	-0.938	-0.938	0.000	0.000	0.000	0.000
174	C	173	GLU	-1	-0.915	-0.965	14.433	0.513	0.513	0.000	0.000	0.000	0.000
175	C	174	ALA	0	-0.027	-0.004	17.716	-0.032	-0.032	0.000	0.000	0.000	0.000
176	C	175	GLY	0	-0.009	0.011	20.499	-0.026	-0.026	0.000	0.000	0.000	0.000
177	C	176	ILE	0	-0.033	-0.020	22.507	0.004	0.004	0.000	0.000	0.000	0.000
178	C	177	PRO	0	0.029	0.007	23.595	0.000	0.000	0.000	0.000	0.000	0.000
179	C	178	ARG	1	0.911	0.956	25.762	-0.163	-0.163	0.000	0.000	0.000	0.000
180	C	179	GLU	-1	-0.877	-0.938	28.874	0.097	0.097	0.000	0.000	0.000	0.000
181	C	180	SER	0	0.008	-0.003	29.299	0.002	0.002	0.000	0.000	0.000	0.000
182	C	181	THR	0	-0.002	-0.030	24.613	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	182	TRP	0	0.013	0.008	27.269	0.007	0.007	0.000	0.000	0.000	0.000
184	C	183	ILE	0	-0.015	-0.009	29.634	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	184	HIS	0	-0.006	-0.020	28.222	-0.005	-0.005	0.000	0.000	0.000	0.000
186	C	185	ARG	1	0.920	0.968	25.885	-0.110	-0.110	0.000	0.000	0.000	0.000
187	C	186	GLU	-1	-0.941	-0.962	25.309	0.128	0.128	0.000	0.000	0.000	0.000
188	C	187	LEU	0	0.022	0.016	26.407	0.004	0.004	0.000	0.000	0.000	0.000
189	C	188	ILE	0	0.008	-0.001	21.740	0.013	0.013	0.000	0.000	0.000	0.000
190	C	189	LYS	1	0.832	0.902	21.813	-0.138	-0.138	0.000	0.000	0.000	0.000
191	C	190	GLU	-1	-0.811	-0.910	21.885	0.163	0.163	0.000	0.000	0.000	0.000
192	C	191	LYS	1	0.824	0.892	22.486	-0.161	-0.161	0.000	0.000	0.000	0.000
193	C	192	ARG	1	0.846	0.920	13.804	-0.456	-0.456	0.000	0.000	0.000	0.000
194	C	193	GLU	-1	-0.868	-0.911	17.688	0.211	0.211	0.000	0.000	0.000	0.000
195	C	194	LYS	1	0.775	0.878	19.292	-0.142	-0.142	0.000	0.000	0.000	0.000
196	C	195	LEU	0	0.034	0.005	17.943	-0.005	-0.005	0.000	0.000	0.000	0.000
197	C	196	LYS	1	0.918	0.969	14.165	-0.253	-0.253	0.000	0.000	0.000	0.000
198	C	197	GLY	0	0.008	-0.001	13.471	0.071	0.071	0.000	0.000	0.000	0.000
199	C	198	THR	0	-0.033	0.000	14.733	-0.016	-0.016	0.000	0.000	0.000	0.000
200	C	199	MET	0	0.008	-0.006	11.069	0.090	0.090	0.000	0.000	0.000	0.000
201	C	200	ILE	0	-0.025	0.000	14.681	0.000	0.000	0.000	0.000	0.000	0.000
202	C	201	THR	0	0.032	0.002	15.728	0.050	0.050	0.000	0.000	0.000	0.000
203	C	202	PRO	0	0.064	0.019	13.857	-0.055	-0.055	0.000	0.000	0.000	0.000
204	C	203	ILE	0	0.012	0.012	16.988	-0.032	-0.032	0.000	0.000	0.000	0.000
205	C	204	VAL	0	0.002	-0.002	20.146	-0.031	-0.031	0.000	0.000	0.000	0.000
206	C	205	LEU	0	0.034	0.023	16.946	-0.027	-0.027	0.000	0.000	0.000	0.000
207	C	206	ALA	0	0.015	0.008	20.860	-0.021	-0.021	0.000	0.000	0.000	0.000
208	C	207	TYR	0	-0.004	-0.003	22.474	-0.028	-0.028	0.000	0.000	0.000	0.000
209	C	208	MET	0	-0.034	-0.015	24.326	-0.022	-0.022	0.000	0.000	0.000	0.000
210	C	209	LEU	0	0.032	0.016	21.608	-0.013	-0.013	0.000	0.000	0.000	0.000
211	C	210	GLU	-1	-0.878	-0.933	25.935	0.124	0.124	0.000	0.000	0.000	0.000
212	C	211	ARG	1	0.760	0.881	28.399	-0.129	-0.129	0.000	0.000	0.000	0.000
213	C	212	GLU	-1	-0.775	-0.842	27.059	0.149	0.149	0.000	0.000	0.000	0.000
214	C	213	LEU	0	0.023	0.010	27.422	-0.005	-0.005	0.000	0.000	0.000	0.000
215	C	214	VAL	0	0.011	0.009	30.635	-0.008	-0.008	0.000	0.000	0.000	0.000
216	C	215	ALA	0	0.026	0.020	33.308	-0.003	-0.003	0.000	0.000	0.000	0.000
217	C	216	ARG	1	0.843	0.908	32.285	-0.111	-0.111	0.000	0.000	0.000	0.000
218	C	217	ARG	1	0.859	0.896	38.600	-0.077	-0.077	0.000	0.000	0.000	0.000
219	C	218	ARG	1	0.920	0.951	38.718	-0.076	-0.076	0.000	0.000	0.000	0.000
220	C	219	PHE	0	0.025	0.014	44.708	0.000	0.000	0.000	0.000	0.000	0.000
221	C	220	LEU	0	0.023	0.015	45.948	0.000	0.000	0.000	0.000	0.000	0.000
222	C	221	PRO	0	-0.009	0.002	49.980	0.000	0.000	0.000	0.000	0.000	0.000
223	C	222	VAL	0	0.003	0.002	49.708	0.000	0.000	0.000	0.000	0.000	0.000
224	C	223	ALA	0	0.077	0.052	53.168	0.000	0.000	0.000	0.000	0.000	0.000
225	C	224	GLY	0	-0.021	-0.012	54.833	0.000	0.000	0.000	0.000	0.000	0.000
226	C	225	ALA	0	0.027	0.009	50.645	0.001	0.001	0.000	0.000	0.000	0.000
227	C	226	THR	0	-0.006	-0.020	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	227	SER	0	-0.017	-0.019	44.348	0.002	0.002	0.000	0.000	0.000	0.000
229	C	228	ALA	0	0.055	0.024	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	229	GLU	-1	-0.833	-0.894	41.578	0.068	0.068	0.000	0.000	0.000	0.000
231	C	230	PHE	0	-0.010	-0.009	42.959	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	231	ILE	0	-0.047	-0.023	44.073	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	232	GLU	-1	-0.832	-0.897	39.240	0.075	0.075	0.000	0.000	0.000	0.000
234	C	233	MET	0	0.019	0.019	42.844	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	234	LEU	0	-0.014	0.000	45.804	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	235	HIS	0	-0.020	-0.014	44.271	-0.005	-0.005	0.000	0.000	0.000	0.000
237	C	236	CYS	0	-0.004	0.001	48.264	-0.002	-0.002	0.000	0.000	0.000	0.000
238	C	237	LEU	0	-0.023	-0.013	48.880	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	238	GLN	0	-0.015	-0.024	52.506	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	239	GLY	0	0.031	0.030	54.324	0.001	0.001	0.000	0.000	0.000	0.000
241	C	240	GLU	-1	-0.847	-0.932	57.024	0.035	0.035	0.000	0.000	0.000	0.000
242	C	241	ASN	0	-0.028	-0.005	60.316	-0.002	-0.002	0.000	0.000	0.000	0.000
243	C	242	TRP	0	0.024	0.019	53.408	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	243	ARG	1	0.895	0.939	55.382	-0.035	-0.035	0.000	0.000	0.000	0.000
245	C	244	GLN	0	-0.021	-0.022	53.479	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	245	ILE	0	-0.024	0.003	54.318	0.002	0.002	0.000	0.000	0.000	0.000
247	C	246	TYR	0	0.021	0.008	44.774	0.000	0.000	0.000	0.000	0.000	0.000
248	C	247	HIS	0	0.002	0.005	49.616	0.001	0.001	0.000	0.000	0.000	0.000
249	C	248	PRO	0	-0.002	0.012	44.025	0.000	0.000	0.000	0.000	0.000	0.000
250	C	249	GLY	0	-0.001	0.004	42.032	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:GLY)