FMO DATABASE

FMODB ID: 942V2

Calculation Name: 5D1Z-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1Z

Chain ID: C

ChEMBL ID:

UniProt ID: Q2FZF0

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2131225.96291
FMO2-HF: Nuclear repulsion	2050039.468027
FMO2-HF: Total energy	-81186.494883
FMO2-MP2: Total energy	-81424.93869

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:2:ASP)

Summations of interaction energy for fragment #1(C:2:ASP)

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.
-62.009	-53.919	5.642	-5.308	-8.425	0.046

Interaction energy analysis for fragmet #1(C:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.877 / q_NPA : -0.953

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	4	GLN	0	-0.008	0.009	2.429	-3.760	-1.693	1.168	-1.301	-1.934	0.004
4	C	5	LEU	0	0.010	-0.004	5.188	-3.803	-3.720	-0.001	-0.004	-0.079	0.000
5	C	6	THR	0	-0.002	0.004	8.300	-0.448	-0.448	0.000	0.000	0.000	0.000
6	C	7	GLN	0	0.023	-0.018	11.437	1.116	1.116	0.000	0.000	0.000	0.000
7	C	8	SER	0	-0.053	-0.016	14.490	-0.349	-0.349	0.000	0.000	0.000	0.000
8	C	9	PRO	0	0.080	0.030	18.108	-0.177	-0.177	0.000	0.000	0.000	0.000
9	C	10	SER	0	0.034	0.032	16.603	0.468	0.468	0.000	0.000	0.000	0.000
10	C	11	PHE	0	-0.022	-0.014	18.677	0.229	0.229	0.000	0.000	0.000	0.000
11	C	12	LEU	0	-0.006	0.003	22.272	-0.120	-0.120	0.000	0.000	0.000	0.000
12	C	13	SER	0	-0.033	-0.031	25.331	-0.067	-0.067	0.000	0.000	0.000	0.000
13	C	14	ALA	0	-0.022	-0.006	29.024	-0.159	-0.159	0.000	0.000	0.000	0.000
14	C	15	SER	0	-0.021	-0.026	30.894	-0.008	-0.008	0.000	0.000	0.000	0.000
15	C	16	VAL	0	-0.021	-0.015	33.434	0.190	0.190	0.000	0.000	0.000	0.000
16	C	17	ALA	0	-0.030	-0.012	34.693	-0.253	-0.253	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.814	-0.874	31.794	9.235	9.235	0.000	0.000	0.000	0.000
18	C	19	ARG	1	0.924	0.966	28.347	-10.189	-10.189	0.000	0.000	0.000	0.000
19	C	20	VAL	0	0.032	0.025	25.194	0.138	0.138	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.080	-0.057	23.596	-0.061	-0.061	0.000	0.000	0.000	0.000
21	C	22	ILE	0	-0.013	0.016	18.619	-0.014	-0.014	0.000	0.000	0.000	0.000
22	C	23	THR	0	0.000	-0.006	17.803	-0.238	-0.238	0.000	0.000	0.000	0.000
23	C	24	CYS	0	-0.064	-0.021	12.589	0.204	0.204	0.000	0.000	0.000	0.000
24	C	25	ARG	1	0.860	0.911	12.861	-16.912	-16.912	0.000	0.000	0.000	0.000
25	C	26	ALA	0	0.024	0.028	9.171	1.556	1.556	0.000	0.000	0.000	0.000
26	C	27	SER	0	0.006	0.001	6.791	-0.479	-0.479	0.000	0.000	0.000	0.000
27	C	28	GLN	0	0.007	-0.007	6.955	-0.807	-0.807	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.008	0.025	10.298	-0.758	-0.758	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.013	-0.016	8.821	1.415	1.415	0.000	0.000	0.000	0.000
30	C	31	ARG	1	0.940	0.966	11.677	-20.331	-20.331	0.000	0.000	0.000	0.000
31	C	32	SER	0	0.108	0.031	15.362	-0.135	-0.135	0.000	0.000	0.000	0.000
32	C	33	SER	0	-0.051	-0.003	12.209	-0.981	-0.981	0.000	0.000	0.000	0.000
33	C	34	LEU	0	-0.001	-0.004	11.633	2.290	2.290	0.000	0.000	0.000	0.000
34	C	35	ALA	0	-0.019	-0.004	13.274	-1.597	-1.597	0.000	0.000	0.000	0.000
35	C	36	TRP	0	0.017	0.003	14.496	1.339	1.339	0.000	0.000	0.000	0.000
36	C	37	TYR	0	0.006	-0.013	13.918	-1.226	-1.226	0.000	0.000	0.000	0.000
37	C	38	GLN	0	0.027	0.006	18.201	-0.064	-0.064	0.000	0.000	0.000	0.000
38	C	39	GLN	0	-0.005	0.003	17.919	0.715	0.715	0.000	0.000	0.000	0.000
39	C	40	LYS	1	0.845	0.919	20.732	-11.636	-11.636	0.000	0.000	0.000	0.000
40	C	41	PRO	0	0.042	0.007	23.620	0.401	0.401	0.000	0.000	0.000	0.000
41	C	42	GLY	0	0.026	0.025	24.118	-0.385	-0.385	0.000	0.000	0.000	0.000
42	C	43	LYS	1	0.850	0.925	23.205	-12.154	-12.154	0.000	0.000	0.000	0.000
43	C	44	ALA	0	0.063	0.035	19.621	0.581	0.581	0.000	0.000	0.000	0.000
44	C	45	PRO	0	-0.001	-0.009	15.615	-0.676	-0.676	0.000	0.000	0.000	0.000
45	C	46	GLN	0	-0.049	-0.017	18.686	-0.614	-0.614	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.009	0.001	17.572	0.321	0.321	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.031	-0.009	20.018	-0.764	-0.764	0.000	0.000	0.000	0.000
48	C	49	ILE	0	0.002	-0.005	19.595	-0.632	-0.632	0.000	0.000	0.000	0.000
49	C	50	TYR	0	0.047	0.024	17.611	1.283	1.283	0.000	0.000	0.000	0.000
50	C	51	SER	0	0.023	-0.001	17.606	-0.488	-0.488	0.000	0.000	0.000	0.000
51	C	52	ALA	0	-0.027	-0.012	16.832	-0.650	-0.650	0.000	0.000	0.000	0.000
52	C	53	SER	0	-0.045	-0.023	18.184	-0.554	-0.554	0.000	0.000	0.000	0.000
53	C	54	THR	0	0.000	0.014	21.716	-0.606	-0.606	0.000	0.000	0.000	0.000
54	C	55	LEU	0	-0.013	-0.001	22.481	0.602	0.602	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.808	-0.890	22.764	13.130	13.130	0.000	0.000	0.000	0.000
56	C	57	ASN	0	-0.074	-0.070	24.830	-0.870	-0.870	0.000	0.000	0.000	0.000
57	C	58	GLY	0	-0.015	-0.002	27.885	0.141	0.141	0.000	0.000	0.000	0.000
58	C	59	VAL	0	-0.044	-0.001	24.639	-0.110	-0.110	0.000	0.000	0.000	0.000
59	C	60	SER	0	0.013	0.004	28.038	-0.341	-0.341	0.000	0.000	0.000	0.000
60	C	61	SER	0	0.032	-0.006	28.886	0.345	0.345	0.000	0.000	0.000	0.000
61	C	62	ARG	1	0.753	0.857	29.895	-10.175	-10.175	0.000	0.000	0.000	0.000
62	C	63	PHE	0	0.010	0.019	24.590	0.142	0.142	0.000	0.000	0.000	0.000
63	C	64	SER	0	-0.028	-0.023	25.277	-0.351	-0.351	0.000	0.000	0.000	0.000
64	C	65	GLY	0	0.038	0.019	21.629	0.337	0.337	0.000	0.000	0.000	0.000
65	C	66	SER	0	-0.090	-0.049	19.649	-0.373	-0.373	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.020	0.041	18.833	0.406	0.406	0.000	0.000	0.000	0.000
67	C	68	PRO	0	-0.005	-0.008	18.095	-0.581	-0.581	0.000	0.000	0.000	0.000
68	C	69	GLY	0	-0.006	-0.018	16.404	-0.643	-0.643	0.000	0.000	0.000	0.000
69	C	70	THR	0	-0.017	-0.021	12.886	0.790	0.790	0.000	0.000	0.000	0.000
70	C	71	GLU	-1	-0.828	-0.896	13.954	16.225	16.225	0.000	0.000	0.000	0.000
71	C	72	PHE	0	-0.002	0.010	13.572	-0.479	-0.479	0.000	0.000	0.000	0.000
72	C	73	THR	0	0.013	-0.010	17.707	0.112	0.112	0.000	0.000	0.000	0.000
73	C	74	LEU	0	0.001	0.016	19.998	0.033	0.033	0.000	0.000	0.000	0.000
74	C	75	THR	0	-0.043	-0.025	21.712	-0.405	-0.405	0.000	0.000	0.000	0.000
75	C	76	ILE	0	0.035	0.006	24.546	0.173	0.173	0.000	0.000	0.000	0.000
76	C	77	SER	0	-0.037	-0.031	27.660	-0.214	-0.214	0.000	0.000	0.000	0.000
77	C	78	SER	0	0.011	-0.002	31.155	-0.341	-0.341	0.000	0.000	0.000	0.000
78	C	79	LEU	0	-0.039	0.001	28.119	0.093	0.093	0.000	0.000	0.000	0.000
79	C	80	GLN	0	0.034	0.011	31.401	-0.448	-0.448	0.000	0.000	0.000	0.000
80	C	81	PRO	0	0.042	0.016	31.645	0.337	0.337	0.000	0.000	0.000	0.000
81	C	82	GLU	-1	-0.780	-0.879	30.866	9.863	9.863	0.000	0.000	0.000	0.000
82	C	83	ASP	-1	-0.805	-0.870	27.638	11.261	11.261	0.000	0.000	0.000	0.000
83	C	84	VAL	0	-0.020	0.016	26.445	0.563	0.563	0.000	0.000	0.000	0.000
84	C	85	GLY	0	0.039	0.006	23.598	0.037	0.037	0.000	0.000	0.000	0.000
85	C	86	THR	0	-0.053	-0.016	17.489	-0.433	-0.433	0.000	0.000	0.000	0.000
86	C	87	TYR	0	-0.002	-0.005	18.934	0.188	0.188	0.000	0.000	0.000	0.000
87	C	88	TYR	0	-0.020	-0.018	13.401	0.497	0.497	0.000	0.000	0.000	0.000
88	C	90	GLN	0	0.017	0.012	9.421	-0.837	-0.837	0.000	0.000	0.000	0.000
89	C	91	GLN	0	0.015	0.001	4.478	-7.728	-7.662	-0.001	-0.003	-0.062	0.000
90	C	92	LEU	0	-0.015	-0.020	8.178	2.363	2.363	0.000	0.000	0.000	0.000
91	C	93	ASN	0	-0.016	-0.002	8.636	-4.173	-4.173	0.000	0.000	0.000	0.000
92	C	94	THR	0	-0.009	-0.011	4.697	-2.386	-2.332	-0.001	-0.003	-0.051	0.000
93	C	95	TYR	0	-0.018	0.018	5.711	3.208	3.208	0.000	0.000	0.000	0.000
94	C	96	PRO	0	0.054	0.023	2.725	-8.232	-4.621	2.842	-2.530	-3.923	0.030
95	C	97	PHE	0	-0.006	-0.007	4.109	1.907	2.100	0.000	-0.045	-0.147	0.000
96	C	98	THR	0	-0.008	-0.006	2.556	-8.164	-6.170	1.636	-1.420	-2.210	0.012
97	C	99	PHE	0	0.036	-0.001	5.509	-6.583	-6.561	-0.001	-0.002	-0.019	0.000
98	C	100	GLY	0	0.018	0.018	7.398	2.814	2.814	0.000	0.000	0.000	0.000
99	C	101	PRO	0	-0.056	-0.034	9.949	-0.405	-0.405	0.000	0.000	0.000	0.000
100	C	102	GLY	0	-0.004	0.005	11.944	-1.117	-1.117	0.000	0.000	0.000	0.000
101	C	103	THR	0	-0.051	-0.044	15.125	-0.033	-0.033	0.000	0.000	0.000	0.000
102	C	104	LYS	1	0.830	0.895	18.520	-13.470	-13.470	0.000	0.000	0.000	0.000
103	C	105	VAL	0	-0.004	-0.008	21.467	-0.218	-0.218	0.000	0.000	0.000	0.000
104	C	106	GLU	-1	-0.811	-0.839	24.872	10.022	10.022	0.000	0.000	0.000	0.000
105	C	107	ILE	0	0.011	-0.004	28.265	-0.046	-0.046	0.000	0.000	0.000	0.000
106	C	108	LYS	1	0.971	0.992	31.373	-9.241	-9.241	0.000	0.000	0.000	0.000
107	C	109	ARG	1	0.856	0.910	33.773	-8.252	-8.252	0.000	0.000	0.000	0.000
108	C	110	THR	0	0.016	0.001	37.410	0.029	0.029	0.000	0.000	0.000	0.000
109	C	111	VAL	0	-0.001	0.010	40.194	0.122	0.122	0.000	0.000	0.000	0.000
110	C	112	ALA	0	-0.025	-0.005	40.845	-0.176	-0.176	0.000	0.000	0.000	0.000
111	C	113	ALA	0	0.042	0.017	41.725	0.164	0.164	0.000	0.000	0.000	0.000
112	C	114	PRO	0	-0.013	0.010	41.440	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	115	SER	0	0.013	-0.010	43.228	-0.129	-0.129	0.000	0.000	0.000	0.000
114	C	116	VAL	0	0.005	0.011	44.478	0.111	0.111	0.000	0.000	0.000	0.000
115	C	117	PHE	0	-0.029	-0.010	45.274	-0.234	-0.234	0.000	0.000	0.000	0.000
116	C	118	ILE	0	0.006	-0.004	45.563	0.163	0.163	0.000	0.000	0.000	0.000
117	C	119	PHE	0	-0.011	-0.006	44.614	-0.123	-0.123	0.000	0.000	0.000	0.000
118	C	120	PRO	0	0.008	0.010	47.255	0.118	0.118	0.000	0.000	0.000	0.000
119	C	121	PRO	0	0.002	-0.004	47.962	0.074	0.074	0.000	0.000	0.000	0.000
120	C	122	SER	0	0.002	0.015	48.739	-0.119	-0.119	0.000	0.000	0.000	0.000
121	C	123	ASP	-1	-0.897	-0.943	50.573	5.899	5.899	0.000	0.000	0.000	0.000
122	C	124	GLU	-1	-0.944	-0.979	48.847	6.373	6.373	0.000	0.000	0.000	0.000
123	C	125	GLN	0	-0.146	-0.092	47.552	0.155	0.155	0.000	0.000	0.000	0.000
124	C	126	LEU	0	0.032	0.036	40.933	0.080	0.080	0.000	0.000	0.000	0.000
125	C	127	LYS	1	0.963	0.986	42.505	-7.237	-7.237	0.000	0.000	0.000	0.000
126	C	128	SER	0	0.037	0.006	45.448	0.004	0.004	0.000	0.000	0.000	0.000
127	C	129	GLY	0	-0.011	-0.021	45.427	-0.136	-0.136	0.000	0.000	0.000	0.000
128	C	130	THR	0	0.002	-0.006	41.274	0.055	0.055	0.000	0.000	0.000	0.000
129	C	131	ALA	0	0.039	0.040	44.684	0.042	0.042	0.000	0.000	0.000	0.000
130	C	132	SER	0	-0.027	-0.026	43.064	0.068	0.068	0.000	0.000	0.000	0.000
131	C	133	VAL	0	-0.005	0.016	44.695	-0.090	-0.090	0.000	0.000	0.000	0.000
132	C	134	VAL	0	0.025	0.017	41.222	0.153	0.153	0.000	0.000	0.000	0.000
133	C	135	CYS	0	-0.042	-0.019	42.112	-0.072	-0.072	0.000	0.000	0.000	0.000
134	C	136	LEU	0	-0.014	0.010	39.689	0.229	0.229	0.000	0.000	0.000	0.000
135	C	137	LEU	0	0.012	-0.001	39.417	-0.239	-0.239	0.000	0.000	0.000	0.000
136	C	138	ASN	0	0.001	-0.012	39.519	0.289	0.289	0.000	0.000	0.000	0.000
137	C	139	ASN	0	0.010	0.022	38.481	0.371	0.371	0.000	0.000	0.000	0.000
138	C	140	PHE	0	-0.050	-0.007	36.330	-0.215	-0.215	0.000	0.000	0.000	0.000
139	C	141	TYR	0	0.041	-0.010	32.886	0.171	0.171	0.000	0.000	0.000	0.000
140	C	142	PRO	0	0.011	0.003	35.047	-0.289	-0.289	0.000	0.000	0.000	0.000
141	C	143	ARG	1	0.942	0.981	27.627	-10.998	-10.998	0.000	0.000	0.000	0.000
142	C	144	GLU	-1	-0.891	-0.945	34.071	9.266	9.266	0.000	0.000	0.000	0.000
143	C	145	ALA	0	-0.053	-0.015	35.765	-0.299	-0.299	0.000	0.000	0.000	0.000
144	C	146	LYS	1	0.927	0.951	37.642	-7.919	-7.919	0.000	0.000	0.000	0.000
145	C	147	VAL	0	0.038	0.018	39.767	-0.224	-0.224	0.000	0.000	0.000	0.000
146	C	148	GLN	0	-0.025	-0.008	41.749	0.129	0.129	0.000	0.000	0.000	0.000
147	C	149	TRP	0	0.026	0.001	41.317	-0.278	-0.278	0.000	0.000	0.000	0.000
148	C	150	LYS	1	0.814	0.894	45.689	-6.345	-6.345	0.000	0.000	0.000	0.000
149	C	151	VAL	0	0.027	0.019	49.347	0.009	0.009	0.000	0.000	0.000	0.000
150	C	152	ASP	-1	-0.798	-0.887	51.992	5.609	5.609	0.000	0.000	0.000	0.000
151	C	153	ASN	0	-0.026	-0.018	53.282	0.015	0.015	0.000	0.000	0.000	0.000
152	C	154	ALA	0	0.025	0.027	51.906	0.024	0.024	0.000	0.000	0.000	0.000
153	C	155	LEU	0	0.008	-0.012	46.540	0.058	0.058	0.000	0.000	0.000	0.000
154	C	156	GLN	0	0.030	0.018	45.280	0.000	0.000	0.000	0.000	0.000	0.000
155	C	157	SER	0	-0.043	-0.030	42.553	0.134	0.134	0.000	0.000	0.000	0.000
156	C	158	GLY	0	0.045	0.031	39.981	-0.026	-0.026	0.000	0.000	0.000	0.000
157	C	159	ASN	0	-0.049	-0.016	40.165	0.135	0.135	0.000	0.000	0.000	0.000
158	C	160	SER	0	0.035	0.011	39.815	-0.133	-0.133	0.000	0.000	0.000	0.000
159	C	161	GLN	0	-0.061	-0.019	34.180	0.278	0.278	0.000	0.000	0.000	0.000
160	C	162	GLU	-1	-0.876	-0.923	34.583	8.408	8.408	0.000	0.000	0.000	0.000
161	C	163	SER	0	-0.012	-0.002	31.133	0.418	0.418	0.000	0.000	0.000	0.000
162	C	164	VAL	0	0.003	0.001	30.302	-0.318	-0.318	0.000	0.000	0.000	0.000
163	C	165	THR	0	0.007	0.004	30.150	0.295	0.295	0.000	0.000	0.000	0.000
164	C	166	GLU	-1	-0.833	-0.897	24.868	12.695	12.695	0.000	0.000	0.000	0.000
165	C	167	GLN	0	-0.013	-0.004	28.693	-0.041	-0.041	0.000	0.000	0.000	0.000
166	C	168	ASP	-1	-0.760	-0.867	30.339	9.229	9.229	0.000	0.000	0.000	0.000
167	C	169	SER	0	-0.043	-0.032	30.318	0.168	0.168	0.000	0.000	0.000	0.000
168	C	170	LYS	1	0.829	0.893	32.422	-8.529	-8.529	0.000	0.000	0.000	0.000
169	C	171	ASP	-1	-0.806	-0.902	36.186	8.083	8.083	0.000	0.000	0.000	0.000
170	C	172	SER	0	-0.035	-0.007	33.876	-0.060	-0.060	0.000	0.000	0.000	0.000
171	C	173	THR	0	-0.046	-0.038	34.907	0.047	0.047	0.000	0.000	0.000	0.000
172	C	174	TYR	0	-0.070	-0.069	29.592	0.433	0.433	0.000	0.000	0.000	0.000
173	C	175	SER	0	0.037	0.013	34.494	-0.254	-0.254	0.000	0.000	0.000	0.000
174	C	176	LEU	0	-0.042	-0.015	34.669	0.307	0.307	0.000	0.000	0.000	0.000
175	C	177	SER	0	-0.013	-0.001	36.004	-0.371	-0.371	0.000	0.000	0.000	0.000
176	C	178	SER	0	0.039	-0.011	36.582	0.196	0.196	0.000	0.000	0.000	0.000
177	C	179	THR	0	0.011	0.001	38.328	-0.238	-0.238	0.000	0.000	0.000	0.000
178	C	180	LEU	0	-0.024	0.000	40.074	0.125	0.125	0.000	0.000	0.000	0.000
179	C	181	THR	0	-0.033	-0.026	40.396	-0.025	-0.025	0.000	0.000	0.000	0.000
180	C	182	LEU	0	0.023	0.012	43.416	0.003	0.003	0.000	0.000	0.000	0.000
181	C	183	SER	0	-0.008	-0.026	46.672	-0.009	-0.009	0.000	0.000	0.000	0.000
182	C	184	LYS	1	0.875	0.909	48.554	-5.968	-5.968	0.000	0.000	0.000	0.000
183	C	185	ALA	0	-0.029	-0.014	51.424	-0.127	-0.127	0.000	0.000	0.000	0.000
184	C	186	ASP	-1	-0.828	-0.882	49.499	6.340	6.340	0.000	0.000	0.000	0.000
185	C	187	TYR	0	0.029	0.005	50.395	-0.097	-0.097	0.000	0.000	0.000	0.000
186	C	188	GLU	-1	-0.789	-0.878	52.304	5.610	5.610	0.000	0.000	0.000	0.000
187	C	189	LYS	1	0.886	0.961	55.530	-5.637	-5.637	0.000	0.000	0.000	0.000
188	C	190	HIS	0	-0.060	-0.030	54.425	-0.065	-0.065	0.000	0.000	0.000	0.000
189	C	191	LYS	1	0.854	0.913	56.552	-5.406	-5.406	0.000	0.000	0.000	0.000
190	C	192	VAL	0	-0.005	0.002	55.464	-0.014	-0.014	0.000	0.000	0.000	0.000
191	C	193	TYR	0	0.006	-0.013	49.940	0.107	0.107	0.000	0.000	0.000	0.000
192	C	194	ALA	0	-0.002	-0.014	50.392	-0.049	-0.049	0.000	0.000	0.000	0.000
193	C	196	GLU	-1	-0.838	-0.903	47.161	6.396	6.396	0.000	0.000	0.000	0.000
194	C	197	VAL	0	0.013	-0.008	42.782	0.194	0.194	0.000	0.000	0.000	0.000
195	C	198	THR	0	-0.024	-0.014	43.317	-0.201	-0.201	0.000	0.000	0.000	0.000
196	C	199	HIS	0	0.029	-0.009	38.707	-0.017	-0.017	0.000	0.000	0.000	0.000
197	C	200	GLN	0	0.040	0.011	38.482	-0.035	-0.035	0.000	0.000	0.000	0.000
198	C	201	GLY	0	-0.009	0.001	42.712	-0.107	-0.107	0.000	0.000	0.000	0.000
199	C	202	LEU	0	-0.065	-0.030	44.766	-0.139	-0.139	0.000	0.000	0.000	0.000
200	C	203	SER	0	0.010	0.008	47.356	0.050	0.050	0.000	0.000	0.000	0.000
201	C	204	SER	0	-0.015	-0.020	49.970	-0.152	-0.152	0.000	0.000	0.000	0.000
202	C	205	PRO	0	-0.017	-0.002	47.904	0.042	0.042	0.000	0.000	0.000	0.000
203	C	206	VAL	0	0.013	0.034	47.215	-0.155	-0.155	0.000	0.000	0.000	0.000
204	C	207	THR	0	0.028	-0.007	48.579	0.135	0.135	0.000	0.000	0.000	0.000
205	C	208	LYS	1	0.855	0.936	48.783	-6.500	-6.500	0.000	0.000	0.000	0.000
206	C	209	SER	0	0.010	-0.007	50.141	0.099	0.099	0.000	0.000	0.000	0.000
207	C	210	PHE	0	-0.031	0.001	49.623	-0.039	-0.039	0.000	0.000	0.000	0.000
208	C	211	ASN	0	-0.021	-0.038	54.589	0.119	0.119	0.000	0.000	0.000	0.000
209	C	212	ARG	1	0.823	0.918	55.151	-5.567	-5.567	0.000	0.000	0.000	0.000
210	C	213	GLY	0	0.039	0.019	57.915	-0.087	-0.087	0.000	0.000	0.000	0.000
211	C	214	GLU	-1	-0.895	-0.913	58.660	5.329	5.329	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASP)