FMO DATABASE

FMODB ID: N9LYQ

Calculation Name: 5WLZ-C-Xray372

Preferred Name: Cardiac myosin

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 5WLZ

Chain ID: C

ChEMBL ID: CHEMBL3831286

UniProt ID: P12883

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1847864.283863
FMO2-HF: Nuclear repulsion	1766498.219436
FMO2-HF: Total energy	-81366.064427
FMO2-MP2: Total energy	-81605.43842

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:-1:GLY)

Summations of interaction energy for fragment #1(C:-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.
-2.617	-1.321	0.056	-0.565	-0.788	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.007

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	1	GLY	0	0.025	0.010	3.821	1.940	2.814	-0.002	-0.391	-0.482	0.001
4	C	2	GLU	-1	-0.870	-0.906	5.678	0.192	0.192	0.000	0.000	0.000	0.000
5	C	3	ARG	1	0.785	0.848	8.490	0.462	0.462	0.000	0.000	0.000	0.000
6	C	4	LYS	1	0.914	0.975	11.785	0.074	0.074	0.000	0.000	0.000	0.000
7	C	5	ILE	0	0.034	0.012	14.991	0.024	0.024	0.000	0.000	0.000	0.000
8	C	6	SER	0	-0.037	-0.024	18.165	-0.004	-0.004	0.000	0.000	0.000	0.000
9	C	7	ARG	1	0.938	0.991	21.386	0.055	0.055	0.000	0.000	0.000	0.000
10	C	8	ILE	0	-0.019	-0.006	24.768	0.007	0.007	0.000	0.000	0.000	0.000
11	C	9	HIS	0	0.024	0.004	27.389	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	10	LEU	0	-0.016	0.006	29.345	0.006	0.006	0.000	0.000	0.000	0.000
13	C	11	VAL	0	0.031	-0.001	32.565	-0.001	-0.001	0.000	0.000	0.000	0.000
14	C	12	SER	0	-0.061	-0.032	34.827	0.000	0.000	0.000	0.000	0.000	0.000
15	C	13	GLU	-1	-0.855	-0.930	34.184	-0.032	-0.032	0.000	0.000	0.000	0.000
16	C	14	PRO	0	-0.037	-0.008	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	15	SER	0	-0.044	-0.010	35.980	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	16	ILE	0	0.032	0.019	31.399	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	17	THR	0	-0.026	-0.025	28.129	0.002	0.002	0.000	0.000	0.000	0.000
20	C	18	HIS	0	-0.012	-0.007	27.676	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	19	PHE	0	-0.011	-0.013	22.902	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	20	LEU	0	-0.015	-0.010	21.418	0.004	0.004	0.000	0.000	0.000	0.000
23	C	21	GLN	0	0.058	0.023	16.285	-0.041	-0.041	0.000	0.000	0.000	0.000
24	C	22	VAL	0	-0.011	-0.009	16.076	0.022	0.022	0.000	0.000	0.000	0.000
25	C	23	SER	0	-0.008	-0.013	11.230	-0.052	-0.052	0.000	0.000	0.000	0.000
26	C	24	TRP	0	-0.029	-0.032	11.043	-0.031	-0.031	0.000	0.000	0.000	0.000
27	C	25	GLU	-1	-0.848	-0.914	7.095	1.490	1.490	0.000	0.000	0.000	0.000
28	C	26	LYS	1	0.911	0.961	2.877	-4.328	-3.906	0.058	-0.174	-0.306	0.001
29	C	27	THR	0	-0.071	-0.048	8.979	-0.272	-0.272	0.000	0.000	0.000	0.000
30	C	28	LEU	0	0.038	0.016	12.795	-0.008	-0.008	0.000	0.000	0.000	0.000
31	C	29	LYS	1	0.882	0.907	15.362	-0.362	-0.362	0.000	0.000	0.000	0.000
32	C	30	SER	0	-0.007	-0.003	13.954	-0.010	-0.010	0.000	0.000	0.000	0.000
33	C	31	GLY	0	-0.030	-0.003	16.103	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	32	PHE	0	-0.032	-0.023	14.912	0.038	0.038	0.000	0.000	0.000	0.000
35	C	33	VAL	0	-0.009	-0.005	15.630	-0.007	-0.007	0.000	0.000	0.000	0.000
36	C	34	ILE	0	-0.028	-0.004	17.331	-0.018	-0.018	0.000	0.000	0.000	0.000
37	C	35	THR	0	0.012	-0.001	19.215	-0.006	-0.006	0.000	0.000	0.000	0.000
38	C	36	LEU	0	-0.021	0.005	21.116	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	37	THR	0	0.017	-0.010	23.509	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	38	ASP	-1	-0.758	-0.891	25.920	-0.052	-0.052	0.000	0.000	0.000	0.000
41	C	39	GLY	0	-0.007	0.010	27.741	0.000	0.000	0.000	0.000	0.000	0.000
42	C	40	HIS	0	-0.056	-0.018	28.755	-0.005	-0.005	0.000	0.000	0.000	0.000
43	C	41	SER	0	-0.041	-0.021	29.203	0.000	0.000	0.000	0.000	0.000	0.000
44	C	42	ALA	0	0.042	0.009	24.235	-0.005	-0.005	0.000	0.000	0.000	0.000
45	C	43	TRP	0	-0.022	-0.001	25.308	0.005	0.005	0.000	0.000	0.000	0.000
46	C	44	THR	0	0.038	0.017	19.886	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	45	GLY	0	0.013	0.004	21.585	0.007	0.007	0.000	0.000	0.000	0.000
48	C	46	THR	0	0.011	0.005	18.251	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	47	VAL	0	-0.035	-0.004	19.746	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	48	SER	0	0.074	0.033	19.273	0.019	0.019	0.000	0.000	0.000	0.000
51	C	49	GLU	-1	-0.699	-0.850	18.620	0.281	0.281	0.000	0.000	0.000	0.000
52	C	50	SER	0	-0.006	-0.019	20.403	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	51	LYS	1	0.890	0.942	23.582	-0.092	-0.092	0.000	0.000	0.000	0.000
54	C	52	ILE	0	0.007	0.026	19.528	-0.010	-0.010	0.000	0.000	0.000	0.000
55	C	53	SER	0	-0.004	-0.008	23.863	0.000	0.000	0.000	0.000	0.000	0.000
56	C	54	GLN	0	0.023	0.030	26.034	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	55	GLU	-1	-0.865	-0.950	26.951	0.055	0.055	0.000	0.000	0.000	0.000
58	C	56	ALA	0	-0.037	-0.020	26.444	-0.005	-0.005	0.000	0.000	0.000	0.000
59	C	57	ALA	0	-0.014	-0.008	28.531	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	58	THR	0	-0.053	-0.027	31.615	-0.007	-0.007	0.000	0.000	0.000	0.000
61	C	59	MET	0	-0.044	-0.016	30.374	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	60	ALA	0	0.009	0.023	32.937	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	61	MET	0	-0.048	-0.007	29.480	0.002	0.002	0.000	0.000	0.000	0.000
64	C	62	ASN	0	0.044	0.014	26.602	0.013	0.013	0.000	0.000	0.000	0.000
65	C	63	LYS	1	0.932	0.959	21.771	-0.200	-0.200	0.000	0.000	0.000	0.000
66	C	64	GLY	0	0.019	0.014	22.497	0.007	0.007	0.000	0.000	0.000	0.000
67	C	65	LYS	1	0.968	0.977	23.098	-0.079	-0.079	0.000	0.000	0.000	0.000
68	C	66	TYR	0	0.016	0.000	24.534	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	67	VAL	0	0.023	-0.003	18.764	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	68	GLY	0	-0.002	-0.001	20.803	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	69	GLU	-1	-0.835	-0.908	22.175	0.046	0.046	0.000	0.000	0.000	0.000
72	C	70	LEU	0	0.007	0.000	21.343	-0.010	-0.010	0.000	0.000	0.000	0.000
73	C	71	ARG	1	0.903	0.950	13.271	-0.199	-0.199	0.000	0.000	0.000	0.000
74	C	72	LYS	1	0.827	0.905	20.055	-0.070	-0.070	0.000	0.000	0.000	0.000
75	C	73	ALA	0	0.038	0.044	23.002	-0.011	-0.011	0.000	0.000	0.000	0.000
76	C	74	LEU	0	0.010	0.013	20.123	-0.013	-0.013	0.000	0.000	0.000	0.000
77	C	75	LEU	0	-0.053	-0.021	15.370	-0.016	-0.016	0.000	0.000	0.000	0.000
78	C	76	SER	0	-0.046	-0.033	19.065	0.002	0.002	0.000	0.000	0.000	0.000
79	C	77	GLY	0	0.042	0.040	20.917	0.008	0.008	0.000	0.000	0.000	0.000
80	C	78	ALA	0	0.002	-0.013	24.218	-0.008	-0.008	0.000	0.000	0.000	0.000
81	C	79	GLY	0	0.011	0.010	27.279	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	80	PRO	0	0.003	-0.013	29.811	0.002	0.002	0.000	0.000	0.000	0.000
83	C	81	ALA	0	-0.016	0.017	30.043	0.002	0.002	0.000	0.000	0.000	0.000
84	C	82	ASP	-1	-0.799	-0.891	28.264	0.036	0.036	0.000	0.000	0.000	0.000
85	C	83	VAL	0	0.007	0.020	30.345	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	84	TYR	0	-0.001	-0.022	25.276	0.004	0.004	0.000	0.000	0.000	0.000
87	C	85	THR	0	-0.030	-0.029	30.676	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	86	PHE	0	0.053	0.017	30.320	0.004	0.004	0.000	0.000	0.000	0.000
89	C	87	ASN	0	-0.074	-0.018	32.348	-0.003	-0.003	0.000	0.000	0.000	0.000
90	C	88	PHE	0	0.111	0.053	32.607	0.001	0.001	0.000	0.000	0.000	0.000
91	C	89	SER	0	-0.007	-0.008	35.106	0.000	0.000	0.000	0.000	0.000	0.000
92	C	90	LYS	1	0.905	0.937	36.686	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	91	GLU	-1	-0.851	-0.906	31.385	-0.007	-0.007	0.000	0.000	0.000	0.000
94	C	92	SER	0	0.030	0.021	31.049	0.003	0.003	0.000	0.000	0.000	0.000
95	C	93	ARG	1	0.900	0.934	31.184	-0.027	-0.027	0.000	0.000	0.000	0.000
96	C	94	TYR	0	0.047	0.029	25.280	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	95	PHE	0	-0.015	-0.018	28.623	0.008	0.008	0.000	0.000	0.000	0.000
98	C	96	PHE	0	0.051	0.024	25.187	-0.005	-0.005	0.000	0.000	0.000	0.000
99	C	97	PHE	0	-0.046	-0.036	30.295	0.006	0.006	0.000	0.000	0.000	0.000
100	C	98	LYS	1	0.821	0.884	28.018	-0.039	-0.039	0.000	0.000	0.000	0.000
101	C	99	LYS	1	0.848	0.933	32.511	-0.009	-0.009	0.000	0.000	0.000	0.000
102	C	100	ASN	0	0.020	0.009	35.058	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	101	LEU	0	0.031	0.000	36.781	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	102	LYS	1	0.910	0.939	40.251	-0.018	-0.018	0.000	0.000	0.000	0.000
105	C	103	ASP	-1	-0.842	-0.898	41.441	0.012	0.012	0.000	0.000	0.000	0.000
106	C	104	VAL	0	-0.012	0.022	37.661	0.001	0.001	0.000	0.000	0.000	0.000
107	C	105	SER	0	-0.010	-0.033	36.747	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	106	PHE	0	-0.003	0.005	31.253	0.000	0.000	0.000	0.000	0.000	0.000
109	C	107	ARG	1	0.897	0.952	32.397	-0.028	-0.028	0.000	0.000	0.000	0.000
110	C	108	LEU	0	0.013	0.025	26.718	0.005	0.005	0.000	0.000	0.000	0.000
111	C	109	GLY	0	0.069	0.034	27.369	0.010	0.010	0.000	0.000	0.000	0.000
112	C	110	SER	0	-0.058	-0.042	28.331	-0.012	-0.012	0.000	0.000	0.000	0.000
113	C	111	PHE	0	0.001	-0.003	24.074	0.008	0.008	0.000	0.000	0.000	0.000
114	C	112	ASN	0	-0.023	-0.013	27.419	-0.011	-0.011	0.000	0.000	0.000	0.000
115	C	113	LEU	0	-0.024	-0.004	24.225	0.007	0.007	0.000	0.000	0.000	0.000
116	C	114	GLU	-1	-0.886	-0.930	26.072	0.000	0.000	0.000	0.000	0.000	0.000
117	C	115	LYS	1	0.895	0.945	26.361	0.029	0.029	0.000	0.000	0.000	0.000
118	C	116	VAL	0	-0.015	-0.001	23.260	0.002	0.002	0.000	0.000	0.000	0.000
119	C	117	GLU	-1	-0.914	-0.954	26.254	-0.042	-0.042	0.000	0.000	0.000	0.000
120	C	118	ASN	0	-0.036	-0.024	24.739	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	119	PRO	0	0.016	0.006	24.550	-0.010	-0.010	0.000	0.000	0.000	0.000
122	C	120	ALA	0	0.043	0.015	24.852	-0.010	-0.010	0.000	0.000	0.000	0.000
123	C	121	GLU	-1	-0.863	-0.923	20.630	-0.168	-0.168	0.000	0.000	0.000	0.000
124	C	122	VAL	0	0.016	0.006	20.087	-0.021	-0.021	0.000	0.000	0.000	0.000
125	C	123	ILE	0	-0.013	-0.001	20.250	-0.019	-0.019	0.000	0.000	0.000	0.000
126	C	124	ARG	1	0.877	0.929	21.311	0.139	0.139	0.000	0.000	0.000	0.000
127	C	125	GLU	-1	-0.787	-0.846	14.069	-0.374	-0.374	0.000	0.000	0.000	0.000
128	C	126	LEU	0	-0.023	-0.003	16.435	-0.036	-0.036	0.000	0.000	0.000	0.000
129	C	127	ILE	0	-0.044	-0.043	17.741	-0.016	-0.016	0.000	0.000	0.000	0.000
130	C	128	ASP	-1	-0.906	-0.953	16.241	-0.373	-0.373	0.000	0.000	0.000	0.000
131	C	129	TYR	0	0.034	0.017	9.599	0.057	0.057	0.000	0.000	0.000	0.000
132	C	130	ALA	0	-0.076	-0.046	14.359	-0.021	-0.021	0.000	0.000	0.000	0.000
133	C	131	LEU	0	-0.013	-0.018	16.935	0.016	0.016	0.000	0.000	0.000	0.000
134	C	132	ASP	-1	-0.895	-0.931	10.795	-0.732	-0.732	0.000	0.000	0.000	0.000
135	C	1677	ARG	1	0.951	0.972	11.706	0.331	0.331	0.000	0.000	0.000	0.000
136	C	1678	ASN	0	-0.042	-0.014	13.742	0.040	0.040	0.000	0.000	0.000	0.000
137	C	1679	ASN	0	0.002	0.005	15.206	0.062	0.062	0.000	0.000	0.000	0.000
138	C	1680	LEU	0	-0.016	-0.001	9.035	0.014	0.014	0.000	0.000	0.000	0.000
139	C	1681	LEU	0	-0.002	-0.015	13.293	0.040	0.040	0.000	0.000	0.000	0.000
140	C	1682	GLN	0	-0.042	-0.020	15.688	0.049	0.049	0.000	0.000	0.000	0.000
141	C	1683	ALA	0	0.030	0.016	14.715	0.024	0.024	0.000	0.000	0.000	0.000
142	C	1684	GLU	-1	-0.910	-0.962	12.646	-0.245	-0.245	0.000	0.000	0.000	0.000
143	C	1685	LEU	0	-0.060	-0.028	15.975	0.035	0.035	0.000	0.000	0.000	0.000
144	C	1686	GLU	-1	-0.960	-0.985	19.696	-0.135	-0.135	0.000	0.000	0.000	0.000
145	C	1687	GLU	-1	-0.895	-0.937	16.534	-0.100	-0.100	0.000	0.000	0.000	0.000
146	C	1688	LEU	0	-0.017	-0.026	17.348	0.022	0.022	0.000	0.000	0.000	0.000
147	C	1689	ARG	1	0.866	0.933	20.599	0.125	0.125	0.000	0.000	0.000	0.000
148	C	1690	ALA	0	0.060	0.044	22.379	0.010	0.010	0.000	0.000	0.000	0.000
149	C	1691	VAL	0	0.004	0.000	20.283	0.011	0.011	0.000	0.000	0.000	0.000
150	C	1692	VAL	0	-0.025	0.005	23.591	0.011	0.011	0.000	0.000	0.000	0.000
151	C	1693	GLU	-1	-0.903	-0.951	26.270	-0.056	-0.056	0.000	0.000	0.000	0.000
152	C	1694	GLN	0	-0.014	0.000	23.691	0.010	0.010	0.000	0.000	0.000	0.000
153	C	1695	THR	0	-0.027	-0.036	25.841	0.007	0.007	0.000	0.000	0.000	0.000
154	C	1696	GLU	-1	-0.830	-0.911	28.461	-0.015	-0.015	0.000	0.000	0.000	0.000
155	C	1697	ARG	1	0.881	0.952	31.100	0.032	0.032	0.000	0.000	0.000	0.000
156	C	1698	SER	0	-0.021	-0.027	30.002	0.002	0.002	0.000	0.000	0.000	0.000
157	C	1699	ARG	1	0.766	0.872	32.537	0.016	0.016	0.000	0.000	0.000	0.000
158	C	1700	LYS	1	0.943	0.962	34.096	0.022	0.022	0.000	0.000	0.000	0.000
159	C	1701	LEU	0	-0.051	-0.011	35.483	0.001	0.001	0.000	0.000	0.000	0.000
160	C	1702	ALA	0	0.067	0.027	35.849	0.001	0.001	0.000	0.000	0.000	0.000
161	C	1703	GLU	-1	-0.855	-0.908	37.756	-0.006	-0.006	0.000	0.000	0.000	0.000
162	C	1704	GLN	0	-0.034	-0.031	39.882	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	1705	GLU	-1	-0.902	-0.940	39.641	-0.006	-0.006	0.000	0.000	0.000	0.000
164	C	1706	LEU	0	-0.012	0.006	41.283	0.002	0.002	0.000	0.000	0.000	0.000
165	C	1707	ILE	0	-0.010	0.002	43.175	0.001	0.001	0.000	0.000	0.000	0.000
166	C	1708	GLU	-1	-0.913	-0.934	45.691	-0.005	-0.005	0.000	0.000	0.000	0.000
167	C	1709	THR	0	-0.035	-0.033	44.445	0.001	0.001	0.000	0.000	0.000	0.000
168	C	1710	SER	0	-0.084	-0.074	46.516	0.001	0.001	0.000	0.000	0.000	0.000
169	C	1711	GLU	-1	-0.895	-0.942	48.083	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	1712	ARG	1	0.957	0.979	50.072	0.001	0.001	0.000	0.000	0.000	0.000
171	C	1713	VAL	0	-0.007	-0.008	48.171	0.001	0.001	0.000	0.000	0.000	0.000
172	C	1714	GLN	0	0.030	0.020	51.439	0.001	0.001	0.000	0.000	0.000	0.000
173	C	1715	LEU	0	-0.028	-0.011	53.880	0.000	0.000	0.000	0.000	0.000	0.000
174	C	1716	LEU	0	-0.020	-0.008	53.426	0.000	0.000	0.000	0.000	0.000	0.000
175	C	1717	HIS	0	0.033	0.010	54.437	0.000	0.000	0.000	0.000	0.000	0.000
176	C	1718	SER	0	-0.031	-0.009	56.458	0.000	0.000	0.000	0.000	0.000	0.000
177	C	1719	GLN	0	0.010	-0.003	59.368	0.000	0.000	0.000	0.000	0.000	0.000
178	C	1720	ASN	0	0.013	0.004	57.285	0.000	0.000	0.000	0.000	0.000	0.000
179	C	1721	THR	0	0.000	-0.006	59.524	0.000	0.000	0.000	0.000	0.000	0.000
180	C	1722	SER	0	-0.018	-0.001	61.981	0.000	0.000	0.000	0.000	0.000	0.000
181	C	1723	LEU	0	0.020	0.008	62.774	0.000	0.000	0.000	0.000	0.000	0.000
182	C	1724	ILE	0	-0.014	0.000	60.521	0.000	0.000	0.000	0.000	0.000	0.000
183	C	1725	ASN	0	-0.004	-0.007	64.999	0.001	0.001	0.000	0.000	0.000	0.000
184	C	1726	GLN	0	-0.019	-0.006	67.749	0.000	0.000	0.000	0.000	0.000	0.000
185	C	1727	LYS	1	0.910	0.951	66.253	-0.007	-0.007	0.000	0.000	0.000	0.000
186	C	1728	LYS	1	0.812	0.892	67.433	-0.007	-0.007	0.000	0.000	0.000	0.000
187	C	1729	LYS	1	0.945	0.975	70.346	-0.003	-0.003	0.000	0.000	0.000	0.000
188	C	1730	MET	0	0.010	0.007	72.293	0.000	0.000	0.000	0.000	0.000	0.000
189	C	1731	ASP	-1	-0.810	-0.884	70.550	0.006	0.006	0.000	0.000	0.000	0.000
190	C	1732	ALA	0	-0.034	-0.013	74.078	0.000	0.000	0.000	0.000	0.000	0.000
191	C	1733	ASP	-1	-0.890	-0.961	76.582	0.004	0.004	0.000	0.000	0.000	0.000
192	C	1734	LEU	0	-0.019	-0.013	75.161	0.000	0.000	0.000	0.000	0.000	0.000
193	C	1735	SER	0	0.006	0.005	78.746	0.000	0.000	0.000	0.000	0.000	0.000
194	C	1736	GLN	0	-0.078	-0.016	80.682	0.000	0.000	0.000	0.000	0.000	0.000
195	C	1737	LEU	0	0.035	0.014	82.123	0.000	0.000	0.000	0.000	0.000	0.000
196	C	1738	GLN	0	-0.067	-0.026	81.679	0.000	0.000	0.000	0.000	0.000	0.000
197	C	1739	THR	0	-0.024	-0.054	83.661	0.000	0.000	0.000	0.000	0.000	0.000
198	C	1740	GLU	-1	-0.866	-0.918	85.986	0.004	0.004	0.000	0.000	0.000	0.000
199	C	1741	VAL	0	-0.042	-0.019	86.574	0.000	0.000	0.000	0.000	0.000	0.000
200	C	1742	GLU	-1	-0.939	-0.969	85.673	0.006	0.006	0.000	0.000	0.000	0.000
201	C	1743	GLU	-1	-0.863	-0.942	89.162	0.005	0.005	0.000	0.000	0.000	0.000
202	C	1744	ALA	0	-0.042	-0.001	91.659	0.000	0.000	0.000	0.000	0.000	0.000
203	C	1745	VAL	0	-0.063	-0.031	90.980	0.000	0.000	0.000	0.000	0.000	0.000
204	C	1746	GLN	0	-0.127	-0.065	91.191	0.000	0.000	0.000	0.000	0.000	0.000
205	C	1747	GLU	-1	-0.948	-0.962	94.894	0.003	0.003	0.000	0.000	0.000	0.000
206	C	1748	CYS	0	-0.113	-0.049	97.767	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:-1:GLY)