FMO DATABASE

FMODB ID: 6NZ4Z

Calculation Name: 5MU7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MU7

Chain ID: A

ChEMBL ID:

UniProt ID: G0S6I4

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	OptH
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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5510432.348232
FMO2-HF: Nuclear repulsion	5363296.269191
FMO2-HF: Total energy	-147136.079041
FMO2-MP2: Total energy	-147567.549496

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(A:20:PRO)

Summations of interaction energy for fragment #1(A:20:PRO)

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.
-6.137	-4.401	7.882	-2.873	-6.745	-0.002

Interaction energy analysis for fragmet #1(A:20:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.002

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	A	22	LEU	0	0.007	-0.002	1.896	-1.468	-1.278	7.494	-3.007	-4.677	-0.001
4	A	23	GLN	0	0.030	0.018	2.536	-1.093	-0.019	0.386	0.217	-1.677	-0.001
5	A	24	GLU	-1	-0.823	-0.900	4.128	-1.101	-0.629	0.002	-0.083	-0.391	0.000
6	A	25	LEU	0	-0.039	-0.011	6.195	-0.274	-0.274	0.000	0.000	0.000	0.000
7	A	26	LYS	1	0.912	0.943	5.789	-0.956	-0.956	0.000	0.000	0.000	0.000
8	A	27	THR	0	0.013	-0.003	7.984	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	28	GLN	0	-0.021	0.021	10.149	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	29	LEU	0	-0.045	-0.029	11.303	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.928	-0.959	11.073	0.513	0.513	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.936	0.957	14.233	-0.357	-0.357	0.000	0.000	0.000	0.000
13	A	32	GLY	0	0.024	0.043	16.017	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	33	ASN	0	0.015	0.002	17.713	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	34	ASP	-1	-0.805	-0.920	20.178	0.150	0.150	0.000	0.000	0.000	0.000
16	A	35	GLU	-1	-0.944	-0.965	21.407	0.120	0.120	0.000	0.000	0.000	0.000
17	A	36	THR	0	-0.006	-0.014	17.874	0.012	0.012	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.885	0.945	16.448	-0.214	-0.214	0.000	0.000	0.000	0.000
19	A	38	ILE	0	-0.028	-0.004	16.910	0.005	0.005	0.000	0.000	0.000	0.000
20	A	39	GLU	-1	-0.874	-0.939	17.340	0.123	0.123	0.000	0.000	0.000	0.000
21	A	40	THR	0	-0.025	-0.051	11.641	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	MET	0	-0.028	-0.017	13.215	0.022	0.022	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.942	0.983	15.072	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	43	ARG	1	0.963	0.988	11.771	-0.240	-0.240	0.000	0.000	0.000	0.000
25	A	44	ILE	0	0.012	0.004	9.951	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	45	LEU	0	-0.011	-0.008	11.656	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	46	THR	0	-0.021	-0.009	14.150	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	47	ILE	0	-0.048	-0.021	7.915	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	48	MET	0	-0.041	-0.017	11.121	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.039	-0.013	12.600	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	50	ASN	0	-0.023	-0.013	13.470	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	51	GLY	0	-0.005	0.001	12.801	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.910	-0.945	6.182	0.074	0.074	0.000	0.000	0.000	0.000
34	A	53	PRO	0	-0.029	-0.008	9.796	0.066	0.066	0.000	0.000	0.000	0.000
35	A	54	LEU	0	0.066	0.019	5.841	0.036	0.036	0.000	0.000	0.000	0.000
36	A	55	HIS	0	0.056	0.018	7.513	0.045	0.045	0.000	0.000	0.000	0.000
37	A	56	GLY	0	-0.053	-0.031	7.295	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.024	-0.002	7.440	0.064	0.064	0.000	0.000	0.000	0.000
39	A	58	LEU	0	0.009	0.040	9.695	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	59	MET	0	0.069	0.018	13.137	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	60	HIS	0	-0.043	-0.035	9.605	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	61	ILE	0	0.009	0.001	12.302	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	62	ILE	0	-0.001	-0.002	15.056	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	63	ARG	1	0.940	0.976	14.504	-0.281	-0.281	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.026	-0.006	13.994	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	65	VAL	0	0.012	-0.003	15.933	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	66	MET	0	-0.002	0.014	18.870	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	67	PRO	0	-0.054	-0.017	20.714	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	68	SER	0	-0.031	-0.007	22.321	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.963	0.959	24.149	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	70	SER	0	0.003	0.017	24.453	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	71	LYS	1	0.974	0.977	25.498	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	72	PRO	0	0.018	-0.003	25.221	0.000	0.000	0.000	0.000	0.000	0.000
54	A	73	LEU	0	0.054	0.031	18.762	0.001	0.001	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.874	0.945	21.567	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	75	LYS	1	0.928	0.954	23.434	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.022	0.026	18.890	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	77	LEU	0	-0.012	0.008	18.600	0.004	0.004	0.000	0.000	0.000	0.000
59	A	78	TYR	0	-0.052	-0.082	19.768	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	79	PHE	0	0.033	0.025	20.144	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	80	TYR	0	0.027	0.003	12.401	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	81	TYR	0	-0.024	-0.029	17.606	0.000	0.000	0.000	0.000	0.000	0.000
63	A	82	GLU	-1	-0.947	-0.985	19.885	0.049	0.049	0.000	0.000	0.000	0.000
64	A	83	ILE	0	0.008	0.009	15.400	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	84	CYS	0	-0.070	0.002	14.979	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	85	PRO	0	0.003	-0.001	14.075	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.926	0.949	17.189	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	87	LEU	0	0.004	0.016	19.646	0.003	0.003	0.000	0.000	0.000	0.000
69	A	88	ASP	-1	-0.861	-0.925	17.608	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	89	SER	0	0.002	-0.007	17.541	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	90	GLN	0	-0.091	-0.053	19.110	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	91	GLY	0	0.009	0.011	22.113	0.004	0.004	0.000	0.000	0.000	0.000
73	A	92	LYS	1	0.945	0.978	22.801	0.007	0.007	0.000	0.000	0.000	0.000
74	A	93	LEU	0	0.051	0.028	22.068	0.002	0.002	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.905	0.962	13.780	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	95	GLN	0	0.090	0.026	20.378	0.009	0.009	0.000	0.000	0.000	0.000
77	A	96	GLU	-1	-0.885	-0.953	16.663	0.098	0.098	0.000	0.000	0.000	0.000
78	A	97	PHE	0	-0.023	-0.037	18.237	0.009	0.009	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.066	0.043	22.223	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.035	-0.023	20.895	0.001	0.001	0.000	0.000	0.000	0.000
81	A	100	VAL	0	-0.015	0.000	20.286	0.002	0.002	0.000	0.000	0.000	0.000
82	A	101	CYS	0	0.007	0.022	23.166	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	102	ASN	0	0.018	0.018	26.832	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	103	GLY	0	0.002	0.004	25.362	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	104	ILE	0	0.024	0.001	24.590	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	105	ARG	1	0.919	0.944	27.850	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	106	ASN	0	-0.027	-0.015	29.014	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	107	ASP	-1	-0.816	-0.862	27.051	0.082	0.082	0.000	0.000	0.000	0.000
89	A	108	LEU	0	0.002	-0.009	30.651	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	109	GLN	0	-0.021	-0.012	33.373	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	110	HIS	0	-0.012	0.019	31.223	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	111	PRO	0	0.018	-0.004	34.835	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	112	ASN	0	-0.005	-0.009	34.034	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	113	GLU	-1	-0.815	-0.924	35.447	0.044	0.044	0.000	0.000	0.000	0.000
95	A	114	TYR	0	0.034	0.008	33.894	0.000	0.000	0.000	0.000	0.000	0.000
96	A	115	ILE	0	-0.089	-0.018	29.384	0.002	0.002	0.000	0.000	0.000	0.000
97	A	116	ARG	1	0.935	0.991	31.557	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	117	GLY	0	0.032	0.017	33.509	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	118	ASN	0	-0.034	-0.036	26.960	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	119	THR	0	-0.017	-0.028	28.477	0.003	0.003	0.000	0.000	0.000	0.000
101	A	120	LEU	0	0.025	0.006	29.993	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.900	0.947	30.332	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	122	PHE	0	-0.032	-0.013	23.373	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.043	0.023	28.325	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	124	CYS	0	-0.049	0.007	30.194	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	125	LYS	1	0.897	0.935	26.302	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.037	-0.007	24.950	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	127	ARG	1	0.908	0.952	26.951	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	128	GLU	-1	-0.863	-0.927	25.724	0.016	0.016	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.078	0.025	27.952	0.005	0.005	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.912	-0.952	27.987	0.023	0.023	0.000	0.000	0.000	0.000
112	A	131	LEU	0	-0.076	-0.041	23.755	0.005	0.005	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.020	-0.017	28.143	0.003	0.003	0.000	0.000	0.000	0.000
114	A	133	GLU	-1	-0.891	-0.934	31.339	0.024	0.024	0.000	0.000	0.000	0.000
115	A	134	PRO	0	-0.037	-0.014	30.064	0.001	0.001	0.000	0.000	0.000	0.000
116	A	135	LEU	0	-0.048	-0.041	28.817	0.003	0.003	0.000	0.000	0.000	0.000
117	A	136	LEU	0	0.049	0.038	33.330	0.000	0.000	0.000	0.000	0.000	0.000
118	A	137	SER	0	0.013	0.008	36.624	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	SER	0	-0.006	-0.011	35.106	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	VAL	0	-0.002	-0.008	34.622	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	ARG	1	0.863	0.922	37.170	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.020	0.020	40.178	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	142	CYS	0	-0.112	-0.048	37.679	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.005	0.004	40.346	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	GLU	-1	-0.877	-0.934	43.074	0.022	0.022	0.000	0.000	0.000	0.000
126	A	145	HIS	0	-0.047	-0.013	40.369	0.000	0.000	0.000	0.000	0.000	0.000
127	A	146	ARG	1	1.031	0.996	43.776	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	147	HIS	0	0.023	0.020	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	148	ALA	0	0.128	0.068	42.787	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	TYR	0	-0.054	-0.023	34.987	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.031	-0.020	37.993	0.002	0.002	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.854	0.915	39.349	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.959	0.986	38.578	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	153	ASN	0	-0.090	-0.053	35.674	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	154	ALA	0	0.020	0.011	37.257	0.000	0.000	0.000	0.000	0.000	0.000
136	A	155	VAL	0	0.054	0.035	38.616	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	PHE	0	0.027	0.010	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	ALA	0	-0.033	-0.026	35.068	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	158	VAL	0	0.002	0.001	36.178	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	ALA	0	0.053	0.025	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	SER	0	-0.034	-0.006	33.568	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	ILE	0	0.007	-0.013	34.082	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	162	TYR	0	-0.010	0.000	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	GLN	0	-0.017	-0.011	37.247	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	HIS	0	-0.085	-0.042	32.886	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	165	ALA	0	-0.007	-0.007	34.005	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.054	0.034	36.074	0.001	0.001	0.000	0.000	0.000	0.000
148	A	167	SER	0	-0.039	-0.022	38.117	0.001	0.001	0.000	0.000	0.000	0.000
149	A	168	LEU	0	0.003	0.004	33.830	0.001	0.001	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.063	-0.033	38.498	0.002	0.002	0.000	0.000	0.000	0.000
151	A	170	PRO	0	0.042	0.016	41.224	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.773	-0.880	44.302	0.017	0.017	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.018	0.008	42.299	0.001	0.001	0.000	0.000	0.000	0.000
154	A	173	ALA	0	0.015	-0.005	44.316	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	ASP	-1	-0.868	-0.937	47.129	0.012	0.012	0.000	0.000	0.000	0.000
156	A	175	LEU	0	-0.026	-0.006	43.446	0.001	0.001	0.000	0.000	0.000	0.000
157	A	176	ILE	0	-0.034	-0.011	42.662	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	ALA	0	0.032	0.017	46.749	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	THR	0	0.000	-0.011	49.796	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	PHE	0	-0.079	-0.048	44.449	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.063	-0.035	48.624	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	GLU	-1	-0.970	-0.967	50.493	0.013	0.013	0.000	0.000	0.000	0.000
163	A	182	GLY	0	-0.009	0.000	52.367	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.800	-0.873	47.621	0.023	0.023	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.018	-0.025	50.676	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.852	-0.930	45.768	0.023	0.023	0.000	0.000	0.000	0.000
167	A	186	PRO	0	0.059	0.022	48.688	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	THR	0	-0.021	-0.008	42.797	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	188	CYS	0	-0.123	-0.070	44.553	0.001	0.001	0.000	0.000	0.000	0.000
170	A	189	LYS	1	1.003	1.018	45.575	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	190	ARG	1	0.922	0.978	42.136	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	191	ASN	0	-0.036	-0.035	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	192	GLY	0	0.044	0.022	43.801	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	PHE	0	0.041	0.033	45.888	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	194	ALA	0	0.013	0.010	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	195	ALA	0	-0.028	-0.018	42.170	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	196	LEU	0	0.008	0.015	43.383	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	197	SER	0	0.010	-0.011	46.624	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	198	SER	0	-0.127	-0.061	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	199	ILE	0	-0.039	-0.020	41.834	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	200	SER	0	-0.028	-0.023	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	201	HIS	0	0.024	-0.008	48.464	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	ASP	-1	-0.848	-0.921	50.892	0.006	0.006	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.908	0.954	50.522	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	204	ALA	0	0.028	0.019	49.944	0.000	0.000	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.013	0.012	52.007	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	SER	0	-0.041	-0.032	55.372	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	TYR	0	0.030	0.018	53.261	0.000	0.000	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.048	0.026	54.828	0.000	0.000	0.000	0.000	0.000	0.000
190	A	209	GLY	0	-0.041	-0.016	56.498	0.000	0.000	0.000	0.000	0.000	0.000
191	A	210	THR	0	-0.093	-0.067	57.971	0.000	0.000	0.000	0.000	0.000	0.000
192	A	211	VAL	0	0.013	0.009	55.885	0.000	0.000	0.000	0.000	0.000	0.000
193	A	212	PHE	0	-0.030	-0.014	59.255	0.000	0.000	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.917	-0.973	60.761	0.007	0.007	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.036	-0.014	60.974	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ILE	0	0.014	0.020	56.708	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	PRO	0	-0.010	-0.014	58.197	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	ASN	0	-0.047	-0.020	59.842	0.000	0.000	0.000	0.000	0.000	0.000
199	A	218	ALA	0	-0.030	0.005	54.817	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.911	-0.969	51.843	0.014	0.014	0.000	0.000	0.000	0.000
201	A	220	GLU	-1	-0.812	-0.878	49.371	0.014	0.014	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.050	-0.031	45.104	0.000	0.000	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.040	-0.028	48.691	0.000	0.000	0.000	0.000	0.000	0.000
204	A	223	GLN	0	0.061	0.022	50.386	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	224	LEU	0	-0.019	0.000	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	225	VAL	0	-0.017	-0.006	45.840	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	GLU	-1	-0.879	-0.960	48.975	0.010	0.010	0.000	0.000	0.000	0.000
208	A	227	ILE	0	-0.030	-0.012	52.504	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.957	-0.990	45.562	0.009	0.009	0.000	0.000	0.000	0.000
210	A	229	PHE	0	-0.042	-0.020	50.216	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	230	ILE	0	0.029	0.014	51.553	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	231	ARG	1	0.860	0.925	49.327	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	232	LYS	1	0.905	0.968	47.980	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.723	-0.830	52.624	0.005	0.005	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.021	-0.003	55.592	0.000	0.000	0.000	0.000	0.000	0.000
216	A	235	LEU	0	-0.043	-0.020	53.971	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	HIS	0	-0.066	-0.030	51.379	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	ASN	0	-0.045	-0.029	56.649	0.000	0.000	0.000	0.000	0.000	0.000
219	A	238	PRO	0	0.035	0.019	59.903	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	GLN	0	0.013	0.005	62.148	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	ASN	0	-0.052	-0.035	59.822	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	LYS	1	0.943	0.986	60.834	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	242	PRO	0	0.010	-0.001	62.783	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.934	0.973	61.530	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	244	TYR	0	-0.031	-0.044	58.349	0.000	0.000	0.000	0.000	0.000	0.000
226	A	245	LEU	0	-0.017	-0.012	61.590	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	ARG	1	0.960	0.991	63.492	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	247	LEU	0	0.042	0.025	58.821	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	ILE	0	-0.003	-0.016	58.206	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	PHE	0	-0.020	-0.021	60.975	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	ASP	-1	-0.893	-0.938	63.464	0.006	0.006	0.000	0.000	0.000	0.000
232	A	251	LEU	0	-0.038	-0.016	57.061	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.040	-0.022	59.541	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	GLU	-1	-0.919	-0.956	61.332	0.006	0.006	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.031	-0.004	57.553	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	ASN	0	0.015	-0.004	56.958	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	THR	0	-0.007	-0.002	52.697	0.000	0.000	0.000	0.000	0.000	0.000
238	A	257	SER	0	0.005	-0.062	53.320	0.000	0.000	0.000	0.000	0.000	0.000
239	A	258	THR	0	-0.049	-0.037	48.671	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	VAL	0	0.038	0.027	51.687	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	VAL	0	0.028	0.036	53.945	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	TYR	0	0.012	0.006	49.897	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	GLU	-1	-0.844	-0.922	49.945	0.007	0.007	0.000	0.000	0.000	0.000
244	A	263	ALA	0	-0.002	0.012	53.293	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.030	0.009	56.885	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	SER	0	-0.044	-0.035	53.170	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	SER	0	-0.034	-0.035	54.452	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	267	LEU	0	-0.014	0.005	55.992	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	THR	0	-0.033	-0.017	57.300	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	ALA	0	-0.019	0.008	55.331	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	LEU	0	-0.067	-0.026	56.953	0.000	0.000	0.000	0.000	0.000	0.000
252	A	271	THR	0	-0.054	-0.044	59.902	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	ASN	0	0.078	0.043	62.936	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	ASN	0	-0.019	-0.001	64.639	0.000	0.000	0.000	0.000	0.000	0.000
255	A	274	PRO	0	0.116	0.054	66.593	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	VAL	0	0.004	0.008	68.069	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.018	-0.005	64.308	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	VAL	0	0.021	0.020	63.217	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	LYS	1	0.931	0.955	64.007	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	279	ALA	0	-0.012	0.005	65.392	0.000	0.000	0.000	0.000	0.000	0.000
261	A	280	ALA	0	0.027	0.004	60.124	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	ALA	0	-0.008	-0.004	60.992	0.000	0.000	0.000	0.000	0.000	0.000
263	A	282	GLY	0	0.029	0.012	62.059	0.000	0.000	0.000	0.000	0.000	0.000
264	A	283	LYS	1	0.883	0.953	60.098	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	284	PHE	0	-0.008	-0.014	55.100	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	ILE	0	-0.005	-0.011	58.803	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	GLU	-1	-0.878	-0.942	61.124	0.006	0.006	0.000	0.000	0.000	0.000
268	A	287	LEU	0	-0.028	-0.009	54.931	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	ALA	0	-0.007	-0.001	56.911	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	ILE	0	-0.045	-0.025	57.967	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	LYS	1	0.878	0.947	56.994	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	291	GLU	-1	-0.882	-0.899	53.082	0.009	0.009	0.000	0.000	0.000	0.000
273	A	292	ALA	0	0.003	-0.013	53.050	0.000	0.000	0.000	0.000	0.000	0.000
274	A	293	ASP	-1	-0.859	-0.926	47.668	0.007	0.007	0.000	0.000	0.000	0.000
275	A	294	ASN	0	0.098	0.020	51.143	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	ASN	0	-0.004	-0.004	46.933	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	296	VAL	0	-0.018	-0.001	48.989	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.871	0.954	50.883	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	298	LEU	0	0.019	0.008	51.241	0.000	0.000	0.000	0.000	0.000	0.000
280	A	299	ILE	0	-0.040	-0.010	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	300	VAL	0	-0.025	-0.022	51.602	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	LEU	0	0.017	0.007	54.673	0.000	0.000	0.000	0.000	0.000	0.000
283	A	302	ASP	-1	-0.856	-0.906	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	303	ARG	1	0.869	0.946	49.265	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	304	VAL	0	0.013	0.002	55.984	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	ASP	-1	-0.843	-0.934	57.668	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	306	GLN	0	-0.008	-0.010	54.959	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	307	LEU	0	-0.045	-0.027	58.330	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	ARG	1	0.913	0.966	60.850	0.001	0.001	0.000	0.000	0.000	0.000
290	A	309	GLN	0	-0.039	-0.008	58.479	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	310	LYS	1	0.859	0.934	56.318	0.001	0.001	0.000	0.000	0.000	0.000
292	A	311	ASN	0	-0.072	-0.039	62.627	0.000	0.000	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.854	-0.926	65.878	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	313	GLY	0	0.027	0.029	68.123	0.000	0.000	0.000	0.000	0.000	0.000
295	A	314	ILE	0	-0.079	-0.040	67.541	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	LEU	0	-0.011	-0.016	63.607	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	ASP	-1	-0.810	-0.896	68.151	0.000	0.000	0.000	0.000	0.000	0.000
298	A	317	ASP	-1	-0.971	-1.001	70.737	0.002	0.002	0.000	0.000	0.000	0.000
299	A	318	LEU	0	-0.068	-0.035	65.779	0.000	0.000	0.000	0.000	0.000	0.000
300	A	319	ILE	0	0.017	0.015	67.777	0.000	0.000	0.000	0.000	0.000	0.000
301	A	320	MET	0	-0.010	-0.006	68.384	0.000	0.000	0.000	0.000	0.000	0.000
302	A	321	GLU	-1	-0.866	-0.932	66.528	0.004	0.004	0.000	0.000	0.000	0.000
303	A	322	ILE	0	0.019	0.006	62.998	0.000	0.000	0.000	0.000	0.000	0.000
304	A	323	LEU	0	-0.003	-0.008	64.272	0.000	0.000	0.000	0.000	0.000	0.000
305	A	324	ARG	1	0.872	0.948	65.830	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	325	VAL	0	0.003	0.005	59.588	0.000	0.000	0.000	0.000	0.000	0.000
307	A	326	LEU	0	-0.003	0.002	61.530	0.000	0.000	0.000	0.000	0.000	0.000
308	A	327	SER	0	-0.115	-0.035	63.439	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	SER	0	0.019	0.013	57.318	0.001	0.001	0.000	0.000	0.000	0.000
310	A	329	PRO	0	-0.003	-0.028	57.953	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	ASP	-1	-0.839	-0.900	53.406	0.002	0.002	0.000	0.000	0.000	0.000
312	A	331	ILE	0	0.025	-0.001	55.297	0.000	0.000	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.875	-0.933	52.049	0.000	0.000	0.000	0.000	0.000	0.000
314	A	333	VAL	0	-0.096	-0.054	54.653	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	ARG	1	0.843	0.924	56.810	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	335	ARG	1	0.898	0.949	56.905	0.001	0.001	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.891	0.938	54.425	0.000	0.000	0.000	0.000	0.000	0.000
318	A	337	ALA	0	0.007	-0.002	58.598	0.000	0.000	0.000	0.000	0.000	0.000
319	A	338	LEU	0	-0.021	-0.022	61.457	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	GLU	-1	-0.926	-0.955	58.771	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	340	ILE	0	-0.007	-0.003	58.831	0.000	0.000	0.000	0.000	0.000	0.000
322	A	341	ALA	0	0.006	-0.001	63.120	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	LEU	0	-0.046	-0.043	66.161	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	GLU	-1	-0.986	-0.988	63.771	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	344	MET	0	-0.025	0.000	66.038	0.000	0.000	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.084	-0.022	69.264	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.012	-0.003	72.109	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	SER	0	0.052	-0.004	75.293	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	LYS	1	0.917	0.971	77.397	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	349	ASN	0	0.059	0.034	73.303	0.000	0.000	0.000	0.000	0.000	0.000
331	A	350	VAL	0	0.050	0.040	75.449	0.000	0.000	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.931	-0.969	76.414	0.000	0.000	0.000	0.000	0.000	0.000
333	A	352	GLU	-1	-0.920	-0.967	75.412	0.002	0.002	0.000	0.000	0.000	0.000
334	A	353	VAL	0	0.022	0.008	71.542	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	VAL	0	0.000	-0.011	73.346	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.030	-0.015	75.233	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	LEU	0	-0.017	0.007	69.446	0.000	0.000	0.000	0.000	0.000	0.000
338	A	357	LEU	0	0.037	0.015	68.920	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	LYS	1	0.971	0.985	71.741	0.000	0.000	0.000	0.000	0.000	0.000
340	A	359	LYS	1	0.957	0.992	73.576	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	360	GLU	-1	-0.809	-0.896	67.318	0.003	0.003	0.000	0.000	0.000	0.000
342	A	361	LEU	0	0.004	-0.003	70.155	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	SER	0	-0.034	-0.036	71.362	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	LYS	1	0.880	0.942	69.920	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	364	THR	0	-0.054	-0.003	67.144	0.000	0.000	0.000	0.000	0.000	0.000
346	A	365	VAL	0	-0.062	-0.042	68.937	0.000	0.000	0.000	0.000	0.000	0.000
347	A	366	GLU	-1	-0.913	-0.947	71.704	0.002	0.002	0.000	0.000	0.000	0.000
348	A	367	GLN	0	-0.047	-0.026	67.476	0.000	0.000	0.000	0.000	0.000	0.000
349	A	368	GLU	-1	-0.934	-0.976	62.133	0.004	0.004	0.000	0.000	0.000	0.000
350	A	369	TYR	0	0.026	0.026	64.769	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.928	-0.971	63.003	0.001	0.001	0.000	0.000	0.000	0.000
352	A	371	LYS	1	0.973	0.976	57.476	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	372	ASN	0	0.008	0.007	61.028	0.000	0.000	0.000	0.000	0.000	0.000
354	A	373	SER	0	-0.019	-0.006	62.851	0.000	0.000	0.000	0.000	0.000	0.000
355	A	374	GLU	-1	-0.869	-0.934	57.820	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	375	TYR	0	0.031	-0.016	62.077	0.000	0.000	0.000	0.000	0.000	0.000
357	A	376	ARG	1	0.891	0.943	63.405	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	377	GLN	0	0.009	-0.006	64.749	0.000	0.000	0.000	0.000	0.000	0.000
359	A	378	LEU	0	0.011	0.020	61.286	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	LEU	0	-0.005	0.005	65.155	0.000	0.000	0.000	0.000	0.000	0.000
361	A	380	ILE	0	-0.035	-0.014	68.191	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	HIS	0	0.010	0.012	65.132	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	SER	0	0.023	-0.003	66.650	0.000	0.000	0.000	0.000	0.000	0.000
364	A	383	ILE	0	-0.029	-0.027	68.938	0.000	0.000	0.000	0.000	0.000	0.000
365	A	384	HIS	0	-0.005	0.001	71.513	0.000	0.000	0.000	0.000	0.000	0.000
366	A	385	GLN	0	0.004	-0.004	67.088	0.000	0.000	0.000	0.000	0.000	0.000
367	A	386	CYS	0	-0.069	-0.030	71.645	0.000	0.000	0.000	0.000	0.000	0.000
368	A	387	ALA	0	-0.009	-0.002	73.969	0.000	0.000	0.000	0.000	0.000	0.000
369	A	388	VAL	0	-0.025	-0.007	73.781	0.000	0.000	0.000	0.000	0.000	0.000
370	A	389	LYS	1	0.889	0.961	69.371	0.002	0.002	0.000	0.000	0.000	0.000
371	A	390	PHE	0	-0.023	-0.001	75.046	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:PRO)