FMO DATABASE

FMODB ID: K9183

Calculation Name: 4TX1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TX1

Chain ID: A

ChEMBL ID:

UniProt ID: Q7APD5

Base Structure: X-ray

Registration Date: 2023-09-20

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2438329.935044
FMO2-HF: Nuclear repulsion	2356511.934282
FMO2-HF: Total energy	-81818.000763
FMO2-MP2: Total energy	-82052.337146

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:1:MET)

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

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.
-11.72	-8.666	11.354	-3.658	-10.75	-0.032

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.005

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	3	THR	0	0.010	0.010	3.411	1.419	4.381	0.129	-1.296	-1.796	-0.001
4	A	4	VAL	0	0.000	-0.005	5.075	-0.317	-0.266	-0.001	-0.007	-0.042	0.000
5	A	5	LEU	0	-0.009	0.012	8.580	0.225	0.225	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.038	-0.007	11.659	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.010	-0.009	14.218	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.076	0.015	17.505	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.754	-0.858	20.643	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.006	-0.015	22.402	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.043	-0.026	23.797	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.015	0.017	17.533	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.052	-0.009	18.855	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.020	0.013	20.636	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.042	-0.023	22.256	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.778	-0.872	26.059	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.011	-0.010	28.162	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.107	-0.070	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.009	-0.010	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.087	-0.030	31.826	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.046	0.029	28.961	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.782	0.889	19.138	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.025	0.019	22.186	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.064	0.040	20.856	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.018	-0.009	14.225	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.856	-0.949	15.486	0.103	0.103	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.831	-0.911	16.555	0.044	0.044	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.824	0.910	16.617	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.082	0.022	14.777	0.023	0.023	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.039	0.012	12.843	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.014	-0.014	11.538	0.057	0.057	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.065	-0.018	11.926	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.046	0.029	10.775	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.008	-0.007	4.523	0.343	0.458	-0.001	-0.003	-0.110	0.000
35	A	35	LYS	1	0.882	0.934	7.892	-0.158	-0.158	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.029	-0.004	10.396	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.007	-0.002	7.082	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.002	0.012	6.766	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.026	-0.040	3.344	-0.421	-0.114	0.014	-0.060	-0.261	0.000
40	A	40	ASP	-1	-0.923	-0.944	2.618	-2.359	-1.532	1.802	-0.865	-1.764	-0.011
41	A	41	ALA	0	-0.012	-0.010	2.834	-2.889	-1.218	2.091	-1.416	-2.347	-0.012
42	A	42	HIS	0	0.008	0.014	2.900	-0.821	-3.105	7.290	-0.775	-4.231	-0.009
43	A	43	VAL	0	-0.026	-0.011	4.044	-0.811	-1.406	0.030	0.764	-0.199	0.001
44	A	44	ILE	0	0.010	0.012	7.803	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.025	-0.018	10.311	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.793	-0.888	13.729	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.009	0.011	16.549	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.019	-0.014	19.720	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.017	-0.025	23.111	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.003	-0.006	26.527	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.790	0.909	19.632	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.023	-0.030	26.548	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.006	-0.048	25.934	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.044	-0.022	26.144	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.038	-0.027	28.743	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.777	-0.851	31.003	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.792	-0.879	31.845	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.001	-0.016	32.406	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.052	-0.022	34.716	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.036	-0.038	31.331	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.922	-0.939	31.343	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.067	-0.045	26.957	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.740	-0.827	27.012	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.823	0.905	26.619	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.014	27.639	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.048	0.032	24.229	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.045	0.016	23.449	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.701	0.806	24.983	0.034	0.034	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.004	-0.001	21.330	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.003	0.013	17.816	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.038	0.014	18.905	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.008	0.002	19.007	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	0.004	15.666	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.007	-0.005	14.627	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.020	0.010	14.049	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.115	-0.061	14.283	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.070	-0.052	10.589	0.050	0.050	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.007	0.040	9.320	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.001	-0.005	6.902	0.084	0.084	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	-0.031	7.461	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.784	-0.879	6.182	-3.219	-3.219	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.027	-0.010	9.125	0.202	0.202	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.023	0.002	11.143	0.089	0.089	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.005	-0.004	13.154	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.014	0.006	15.801	0.035	0.035	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.030	-0.006	19.275	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.006	21.467	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.096	0.051	24.528	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.009	0.003	27.721	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.025	-0.036	27.893	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.739	-0.839	29.665	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.065	-0.011	32.174	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.882	0.959	31.581	0.019	0.019	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.053	0.014	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.066	-0.032	37.368	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.086	-0.026	33.150	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.005	-0.009	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.013	0.034	36.410	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.041	-0.027	36.369	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.045	0.000	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.003	0.002	33.114	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.045	0.020	33.816	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.008	0.016	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.029	0.019	29.167	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.826	0.892	29.167	0.070	0.070	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.019	0.011	28.797	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.012	-0.020	23.827	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.767	-0.848	24.685	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.913	0.968	26.009	0.089	0.089	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.014	-0.010	21.797	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.039	0.020	21.138	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.052	-0.042	21.551	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.073	-0.036	21.730	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.042	0.016	16.157	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.849	0.910	18.486	0.237	0.237	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.841	0.915	20.588	0.182	0.182	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.021	-0.001	17.254	0.032	0.032	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.960	-0.965	19.540	-0.215	-0.215	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.042	0.006	13.839	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.049	-0.020	13.696	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.062	-0.033	13.366	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.950	-0.974	15.634	-0.283	-0.283	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.088	-0.032	12.835	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.956	-0.971	12.687	-0.374	-0.374	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.909	-0.974	12.608	-0.523	-0.523	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.025	-0.007	13.720	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.033	-0.014	12.306	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.838	-0.926	13.027	-0.295	-0.295	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.055	-0.035	14.626	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.005	0.003	15.823	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.001	0.003	18.176	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.003	-0.014	19.070	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.013	0.003	22.133	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.040	-0.023	24.809	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.026	-0.020	24.725	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.005	0.024	27.941	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.036	0.024	31.484	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.119	-0.058	33.811	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.860	-0.936	36.735	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.035	-0.047	38.321	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.013	-0.001	40.437	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.025	-0.016	37.798	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.026	0.005	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.019	0.014	40.740	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.012	0.001	33.377	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.017	0.004	38.700	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.032	-0.013	41.084	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.057	-0.021	36.296	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.003	-0.017	32.861	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.033	0.029	37.943	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.001	0.006	40.803	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.051	0.012	36.911	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.042	0.002	35.920	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.870	-0.951	37.001	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.019	0.013	36.402	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.026	-0.013	32.176	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.017	-0.001	32.488	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.055	-0.029	34.118	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.012	-0.001	29.415	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.025	0.017	29.089	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.083	-0.037	29.700	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.075	0.034	31.230	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.027	-0.050	25.450	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.853	0.934	26.839	0.059	0.059	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.901	-0.959	27.921	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.024	-0.015	26.575	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.047	-0.029	23.802	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.951	-0.957	24.863	-0.121	-0.121	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.971	-0.986	27.301	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.069	-0.045	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.910	-0.926	22.354	-0.221	-0.221	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.061	-0.017	20.253	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.054	0.022	18.982	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.011	-0.022	19.965	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.016	-0.014	20.374	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.765	-0.868	22.395	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.051	0.039	23.864	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.019	-0.008	24.675	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.125	-0.065	25.920	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.041	-0.024	22.514	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.029	-0.003	24.685	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.901	0.953	26.749	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.031	0.006	29.055	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.003	-0.006	30.989	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.068	0.022	32.993	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.046	0.001	33.403	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.782	-0.887	32.620	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.039	0.031	35.139	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.025	-0.018	30.336	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.813	0.884	27.605	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.044	0.026	23.753	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.784	-0.866	27.178	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.061	0.037	23.745	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.817	-0.887	22.935	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.002	-0.032	23.751	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.046	-0.034	20.071	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.852	0.907	18.608	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.038	-0.009	19.375	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.032	0.014	19.372	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.003	-0.002	16.551	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.807	0.877	15.902	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.025	-0.005	17.828	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.035	0.015	15.864	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.826	-0.887	12.909	-0.076	-0.076	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.025	-0.017	14.304	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.019	0.016	15.847	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.042	0.020	10.931	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.805	0.883	9.849	0.038	0.038	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.055	-0.017	11.547	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.010	0.007	13.384	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.014	0.001	7.231	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.022	0.027	8.338	-0.231	-0.231	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.092	-0.064	6.643	-0.223	-0.223	0.000	0.000	0.000	0.000

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