FMO DATABASE

FMODB ID: 8N9NY

Calculation Name: 1XWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XWM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2333516.939806
FMO2-HF: Nuclear repulsion	2251356.467569
FMO2-HF: Total energy	-82160.472237
FMO2-MP2: Total energy	-82396.878856

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-17.912	-11.045	3.319	-4.698	-5.486	-0.042

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.018

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	6	ALA	0	-0.001	-0.005	3.645	-1.492	0.052	-0.007	-0.629	-0.908	0.001
4	A	7	ASP	-1	-0.880	-0.947	2.453	-10.539	-7.725	2.612	-2.718	-2.708	-0.027
5	A	8	ASP	-1	-0.833	-0.912	2.666	-9.380	-7.038	0.716	-1.320	-1.737	-0.016
6	A	9	LEU	0	-0.004	0.002	4.544	1.331	1.412	-0.001	-0.009	-0.070	0.000
7	A	10	ALA	0	-0.008	0.001	7.637	0.550	0.550	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.060	-0.039	6.601	0.566	0.566	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.029	0.015	8.619	0.362	0.362	0.000	0.000	0.000	0.000
10	A	13	HIS	1	0.817	0.912	10.551	1.129	1.129	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.007	-0.016	11.460	0.251	0.251	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.801	0.897	10.763	1.188	1.188	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.027	0.032	14.227	0.111	0.111	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.010	-0.004	16.301	0.093	0.093	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.821	-0.870	17.037	-0.500	-0.500	0.000	0.000	0.000	0.000
16	A	19	MET	0	-0.029	0.001	18.352	0.045	0.045	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.035	0.016	20.433	0.052	0.052	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.792	0.863	21.222	0.521	0.521	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.024	-0.020	21.429	0.042	0.042	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.065	0.025	24.494	0.028	0.028	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.858	-0.900	26.032	-0.290	-0.290	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.054	-0.028	27.282	0.028	0.028	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.023	0.013	28.697	0.024	0.024	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.021	0.001	29.843	0.022	0.022	0.000	0.000	0.000	0.000
25	A	28	GLN	0	-0.022	-0.009	31.170	0.034	0.034	0.000	0.000	0.000	0.000
26	A	29	GLN	0	0.018	0.004	32.290	0.012	0.012	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.009	0.019	34.714	0.014	0.014	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.018	-0.006	36.550	0.014	0.014	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.941	-0.965	37.974	-0.167	-0.167	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.003	0.009	39.133	0.010	0.010	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.023	0.002	40.746	0.010	0.010	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.002	-0.007	42.164	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.089	-0.063	43.071	0.006	0.006	0.000	0.000	0.000	0.000
34	A	37	GLN	0	-0.060	-0.046	45.543	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.008	0.010	42.622	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.045	0.005	42.228	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.009	-0.013	41.616	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.021	0.000	36.767	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.029	0.005	37.407	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	43	MET	0	-0.043	-0.020	37.313	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.014	-0.001	34.819	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.005	0.011	32.592	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.041	-0.040	32.383	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.945	-0.980	33.098	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.043	-0.018	29.656	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.863	-0.946	27.945	-0.274	-0.274	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.055	0.034	27.038	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.080	-0.041	22.938	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.050	-0.030	22.498	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.845	-0.926	22.063	-0.305	-0.305	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.006	-0.003	20.848	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.015	-0.008	17.490	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.774	-0.883	17.441	-0.397	-0.397	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.962	-0.969	18.352	-0.333	-0.333	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.827	-0.903	14.104	-0.862	-0.862	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.056	-0.030	13.821	-0.116	-0.116	0.000	0.000	0.000	0.000
57	A	60	ASN	0	-0.038	-0.038	14.263	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.873	-0.933	14.623	-0.382	-0.382	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.093	-0.042	5.704	0.082	0.082	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.025	0.004	10.511	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.012	-0.019	12.688	0.080	0.080	0.000	0.000	0.000	0.000
62	A	65	TRP	0	-0.023	-0.009	5.181	0.173	0.173	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.008	-0.006	6.028	0.158	0.158	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.040	-0.034	9.882	0.249	0.249	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.047	-0.016	13.363	0.120	0.120	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.045	-0.013	10.188	0.121	0.121	0.000	0.000	0.000	0.000
67	A	70	GLN	0	-0.078	-0.052	4.022	1.508	1.594	-0.001	-0.022	-0.063	0.000
68	A	71	GLN	0	-0.074	-0.035	8.893	0.125	0.125	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.041	0.039	10.912	0.099	0.099	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.019	0.015	12.397	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.002	-0.017	14.700	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.029	-0.017	14.922	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.809	-0.899	11.278	-0.305	-0.305	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.020	-0.009	13.688	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.931	0.969	15.502	0.105	0.105	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.817	0.863	14.418	0.406	0.406	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.006	0.019	10.725	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.011	-0.011	14.409	0.012	0.012	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.021	-0.017	18.087	0.017	0.017	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.007	0.005	15.126	0.011	0.011	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.023	0.013	16.640	0.016	0.016	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.793	0.892	18.741	0.257	0.257	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.028	0.011	20.214	0.019	0.019	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.010	0.007	18.512	0.008	0.008	0.000	0.000	0.000	0.000
85	A	88	SER	0	0.021	0.003	20.634	0.027	0.027	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.821	-0.893	23.767	-0.239	-0.239	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.007	-0.019	21.487	0.017	0.017	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.799	-0.868	24.058	-0.240	-0.240	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.770	0.849	25.665	0.233	0.233	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.006	-0.015	27.561	0.017	0.017	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.007	0.024	27.046	0.012	0.012	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.739	-0.867	29.176	-0.166	-0.166	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.056	-0.032	31.712	0.022	0.022	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.047	0.028	32.065	0.015	0.015	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.011	0.017	32.454	0.017	0.017	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.085	-0.050	34.464	0.023	0.023	0.000	0.000	0.000	0.000
97	A	100	ILE	0	0.005	0.012	37.053	0.013	0.013	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.020	0.023	36.935	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.869	0.918	35.335	0.176	0.176	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.059	-0.015	40.601	0.010	0.010	0.000	0.000	0.000	0.000
101	A	104	CYS	0	0.011	0.011	42.082	0.007	0.007	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.034	-0.014	41.996	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.837	0.916	42.173	0.125	0.125	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.043	0.001	46.753	0.006	0.006	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.030	0.032	47.771	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.045	0.015	48.895	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.079	-0.048	51.066	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.002	0.001	52.734	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.047	0.034	46.859	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.055	-0.027	52.894	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	MET	0	-0.050	-0.020	50.874	0.006	0.006	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.823	-0.913	51.235	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	116	ILE	0	0.002	0.003	46.062	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.033	0.020	46.761	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.014	-0.003	46.123	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.055	0.024	43.868	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.037	-0.016	41.834	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.020	-0.011	41.221	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	122	MET	0	-0.021	0.021	41.098	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.012	-0.035	34.989	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.906	0.951	36.867	0.164	0.164	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.028	0.028	36.269	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.051	0.017	35.522	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.060	-0.042	32.164	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.871	-0.932	31.588	-0.218	-0.218	0.000	0.000	0.000	0.000
126	A	129	MET	0	-0.087	-0.011	31.661	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.039	0.020	27.584	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.002	-0.028	27.344	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.110	-0.067	26.814	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.017	0.006	26.895	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.003	0.011	21.809	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.006	-0.009	22.217	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.049	-0.021	23.235	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.043	0.008	15.645	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.901	-0.943	17.992	-0.722	-0.722	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.827	0.897	18.205	0.309	0.309	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.795	-0.867	17.620	-0.439	-0.439	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.763	-0.847	20.731	-0.219	-0.219	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.011	-0.001	24.396	0.013	0.013	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.169	-0.106	26.449	0.032	0.032	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.047	0.017	27.080	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.021	0.022	29.392	0.006	0.006	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.004	-0.002	30.998	0.008	0.008	0.000	0.000	0.000	0.000
144	A	147	GLN	0	-0.027	-0.016	33.168	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	ILE	0	0.019	-0.003	29.321	0.004	0.004	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.030	0.022	33.903	0.006	0.006	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.875	-0.950	36.506	-0.120	-0.120	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.104	-0.045	34.325	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.766	-0.876	36.232	-0.157	-0.157	0.000	0.000	0.000	0.000
150	A	153	HIS	0	-0.038	-0.004	38.607	0.007	0.007	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.772	0.856	41.058	0.125	0.125	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.016	-0.004	38.125	0.002	0.002	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.905	-0.953	41.516	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.859	-0.919	43.919	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	158	GLN	0	-0.054	-0.018	44.171	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.025	-0.025	43.099	0.005	0.005	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.018	-0.003	46.308	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.920	-0.950	49.374	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	162	MET	0	-0.020	0.007	47.236	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	MET	0	-0.022	-0.019	47.762	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.032	-0.011	51.619	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.032	-0.036	52.459	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.021	-0.007	50.302	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.036	-0.027	53.997	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.003	0.014	56.595	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.049	-0.017	56.766	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.012	-0.016	59.747	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.869	0.929	58.809	0.074	0.074	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.005	-0.007	61.348	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.747	-0.843	60.566	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.009	0.010	59.419	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.007	-0.002	57.038	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	THR	0	-0.023	-0.051	55.791	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.019	0.009	55.528	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	ALA	0	-0.017	0.009	53.174	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	GLN	0	0.063	0.017	51.303	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.019	-0.006	50.721	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.053	-0.035	50.124	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.010	0.006	45.685	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.000	0.004	45.863	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.021	0.013	46.212	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.051	-0.022	42.259	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.008	-0.001	41.604	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.031	0.015	41.298	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.809	0.874	41.357	0.111	0.111	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.008	-0.021	36.537	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.005	0.033	36.858	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.751	-0.833	37.256	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.873	0.946	35.231	0.138	0.138	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.000	-0.004	32.253	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.020	0.014	32.637	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.877	-0.929	33.656	-0.171	-0.171	0.000	0.000	0.000	0.000
193	A	196	HIS	0	-0.026	-0.035	29.585	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.004	0.010	29.080	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.012	-0.012	29.350	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.070	-0.054	28.508	0.008	0.008	0.000	0.000	0.000	0.000
197	A	200	ILE	0	0.002	-0.004	23.912	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.004	-0.001	25.364	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.826	-0.899	27.682	-0.162	-0.162	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.005	0.016	23.381	0.013	0.013	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.010	0.014	21.411	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.010	-0.009	23.962	0.005	0.005	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.018	-0.008	23.236	0.011	0.011	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.067	-0.031	18.668	0.020	0.020	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.056	-0.018	21.499	0.013	0.013	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.878	0.924	23.450	0.198	0.198	0.000	0.000	0.000	0.000
207	A	210	GLY	0	-0.042	0.011	26.500	0.022	0.022	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.733	0.838	27.916	0.121	0.121	0.000	0.000	0.000	0.000
209	A	212	HIS	0	-0.035	-0.031	30.431	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	TYR	0	0.020	-0.009	30.717	0.003	0.003	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.922	-0.959	32.623	-0.101	-0.101	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.015	0.007	36.203	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)