FMO DATABASE

FMODB ID: 851MY

Calculation Name: 5WQN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WQN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU9

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2402122.703441
FMO2-HF: Nuclear repulsion	2321135.423362
FMO2-HF: Total energy	-80987.280079
FMO2-MP2: Total energy	-81223.221134

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.
-8.588	-0.692	1.555	-3.142	-6.309	-0.011

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 : -0.005 / q_NPA : -0.001

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	ASN	0	-0.005	0.002	3.106	-2.253	0.658	0.109	-1.455	-1.565	0.000
4	A	4	VAL	0	0.006	-0.003	5.315	0.519	0.606	-0.001	-0.007	-0.079	0.000
5	A	5	LEU	0	-0.016	0.003	7.947	0.242	0.242	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.002	0.009	11.105	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.012	-0.007	13.833	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.008	0.012	17.137	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.032	-0.002	15.649	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.011	-0.001	17.601	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.028	1.017	20.438	0.130	0.130	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.012	-0.001	21.153	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.092	0.028	19.086	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.050	0.034	17.738	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.039	-0.004	16.140	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.040	0.010	15.920	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.002	0.001	14.264	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.008	0.000	11.704	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.851	-0.906	11.146	0.230	0.230	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.057	0.022	12.246	0.095	0.095	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.000	-0.019	8.161	0.030	0.030	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.024	-0.002	7.380	0.076	0.076	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.051	-0.041	8.148	0.395	0.395	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.919	0.968	8.171	0.342	0.342	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.010	0.005	5.147	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.055	-0.019	2.955	-1.929	-0.161	0.317	-0.786	-1.299	-0.007
27	A	27	GLN	0	0.034	0.020	2.539	1.065	3.585	1.083	-0.776	-2.827	-0.005
28	A	28	VAL	0	-0.048	-0.024	3.792	-1.104	-1.052	0.008	0.007	-0.067	0.000
29	A	29	PHE	0	-0.001	0.000	6.330	0.273	0.273	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.026	0.015	10.248	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	0.014	13.455	0.052	0.052	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.009	-0.018	16.726	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	ARG	1	1.002	1.004	20.054	0.162	0.162	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.905	0.943	23.164	0.134	0.134	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.048	0.043	18.323	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.080	0.034	20.453	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.021	-0.001	22.485	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.078	-0.045	21.014	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	-0.001	21.663	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.014	0.006	20.597	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.035	-0.001	15.375	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.018	-0.009	16.839	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.017	0.021	18.003	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.025	-0.012	13.414	0.048	0.048	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.010	-0.009	13.100	0.098	0.098	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.951	-0.957	13.403	0.286	0.286	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.863	0.935	11.279	-0.403	-0.403	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.083	-0.054	9.093	0.126	0.126	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.047	0.028	9.007	0.272	0.272	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.906	-0.970	6.975	0.075	0.075	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.834	0.924	4.143	-3.585	-3.027	0.039	-0.125	-0.472	0.001
52	A	52	LEU	0	-0.039	-0.009	6.171	-0.307	-0.307	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.033	-0.008	8.047	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.017	-0.008	10.630	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.035	0.016	13.635	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.024	-0.028	16.078	0.033	0.033	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.047	0.010	19.884	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.877	-0.964	21.282	-0.208	-0.208	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.031	0.021	21.634	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.019	-0.036	23.702	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.035	0.008	26.308	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.002	-0.029	25.855	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.869	-0.916	24.798	-0.275	-0.275	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.043	-0.015	19.978	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.039	0.007	19.533	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.922	-0.952	18.692	-0.374	-0.374	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.822	0.892	18.874	0.280	0.280	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.033	-0.019	14.297	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.016	-0.013	14.258	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.814	-0.884	14.951	-0.392	-0.392	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.024	0.001	11.740	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.048	-0.033	9.083	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.010	0.020	10.179	-0.184	-0.184	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.960	-1.002	10.171	-1.320	-1.320	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.880	0.963	5.150	1.636	1.636	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.889	0.942	8.091	1.620	1.620	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.008	-0.008	8.031	-0.635	-0.635	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.779	-0.871	5.820	-4.673	-4.673	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.782	0.858	9.143	1.990	1.990	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.006	0.011	10.830	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.011	0.015	13.593	0.106	0.106	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.001	-0.002	15.697	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.052	-0.036	18.881	0.044	0.044	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.013	0.008	20.542	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.020	-0.029	23.980	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.071	-0.020	27.361	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.059	0.018	30.703	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.064	0.038	33.787	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.036	0.011	36.305	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.012	-0.009	38.822	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.021	0.021	40.679	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.081	-0.041	37.115	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.816	-0.903	41.920	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.027	-0.034	43.829	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.052	-0.016	45.697	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.940	-0.978	46.113	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.098	-0.024	39.752	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.737	-0.853	43.122	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.002	-0.018	42.659	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.950	-0.976	40.514	-0.106	-0.106	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.039	0.005	38.730	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.033	-0.020	37.784	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.016	-0.006	37.085	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.000	-0.002	33.854	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.004	0.003	33.018	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.013	-0.007	32.540	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.030	-0.011	31.435	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.031	-0.010	27.999	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.034	-0.039	27.503	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.010	0.013	28.021	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.011	0.000	27.930	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.033	-0.013	26.436	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.022	-0.001	23.287	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.041	0.033	22.749	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.895	0.962	24.120	0.250	0.250	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.007	-0.001	19.128	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.035	0.007	19.315	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.943	0.967	20.021	0.295	0.295	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.017	0.014	21.873	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	-0.010	16.007	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.017	-0.012	16.797	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.016	0.015	17.197	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.891	0.940	13.404	0.876	0.876	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.010	0.014	12.301	-0.257	-0.257	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.082	-0.053	8.204	0.255	0.255	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.970	0.974	11.379	0.867	0.867	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.009	0.017	12.177	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.004	0.011	11.710	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.028	-0.013	12.520	0.185	0.185	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.005	0.015	14.268	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.010	-0.011	16.873	0.081	0.081	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.025	-0.007	18.490	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	MET	0	0.007	0.014	19.569	0.030	0.030	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.020	-0.029	22.617	0.022	0.022	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.010	-0.008	26.182	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.062	0.025	28.893	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.078	-0.044	31.304	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.005	0.013	31.008	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.044	-0.028	32.935	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.003	-0.017	34.409	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.045	-0.024	37.105	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.016	-0.008	33.475	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.019	0.025	37.822	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.001	-0.014	35.191	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.018	-0.014	37.044	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.014	0.000	38.645	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.005	-0.002	40.219	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.042	0.001	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.054	0.039	37.917	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.041	0.022	38.600	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.011	0.003	29.604	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.052	0.033	33.796	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.017	0.012	34.514	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.057	-0.044	32.886	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.866	0.930	26.471	0.213	0.213	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.035	0.021	30.641	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.027	-0.011	32.763	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.024	-0.003	25.241	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.047	0.021	28.307	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.022	0.000	29.363	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.000	-0.010	29.165	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.003	0.000	24.420	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.880	0.920	27.065	0.235	0.235	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.031	-0.017	29.241	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	TRP	0	-0.013	-0.007	20.756	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.833	-0.919	25.552	-0.313	-0.313	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.020	-0.001	26.562	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.983	-0.994	27.607	-0.305	-0.305	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.110	-0.048	22.365	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.991	-0.986	26.420	-0.262	-0.262	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.864	-0.941	21.840	-0.361	-0.361	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.072	-0.019	20.905	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.021	-0.002	17.572	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.004	-0.009	15.424	-0.114	-0.114	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.023	0.001	16.670	0.097	0.097	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.044	-0.011	18.451	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.006	18.054	0.049	0.049	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.038	-0.003	21.444	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.025	0.008	18.506	0.018	0.018	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.054	0.016	23.197	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.024	0.005	23.014	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.008	0.023	24.288	0.014	0.014	0.000	0.000	0.000	0.000
183	A	195	LEU	0	0.048	0.023	26.862	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	196	SER	0	-0.058	-0.021	24.857	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	VAL	0	0.000	-0.019	20.530	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.907	-0.948	19.983	0.048	0.048	0.000	0.000	0.000	0.000
187	A	199	GLU	-1	-0.875	-0.946	19.934	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.040	-0.030	21.458	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.012	-0.007	16.865	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	202	ALA	0	0.021	0.011	16.660	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	203	GLY	0	-0.007	-0.005	17.387	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.020	-0.023	18.141	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	205	VAL	0	-0.014	0.003	12.306	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	206	ALA	0	-0.032	-0.012	14.678	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	207	ALA	0	0.018	0.012	16.565	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	208	VAL	0	-0.023	-0.024	13.168	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	209	GLU	-1	-0.860	-0.923	10.252	-1.279	-1.279	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.838	-0.901	13.552	-0.321	-0.321	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.020	-0.008	16.536	0.027	0.027	0.000	0.000	0.000	0.000
200	A	212	ALA	0	-0.013	0.000	11.916	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	213	GLY	0	-0.029	-0.015	14.043	0.073	0.073	0.000	0.000	0.000	0.000
202	A	214	VAL	0	-0.078	-0.033	15.188	0.073	0.073	0.000	0.000	0.000	0.000
203	A	215	ASN	0	0.023	0.015	17.061	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	216	ALA	0	0.074	0.044	19.478	0.047	0.047	0.000	0.000	0.000	0.000
205	A	217	CYS	0	-0.015	0.002	21.600	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.877	0.930	20.407	0.365	0.365	0.000	0.000	0.000	0.000
207	A	219	PHE	0	-0.005	0.001	24.369	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	220	VAL	0	0.032	0.015	22.044	0.019	0.019	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.808	-0.910	24.743	-0.169	-0.169	0.000	0.000	0.000	0.000
210	A	222	TYR	0	-0.035	-0.026	22.376	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	223	ARG	1	0.931	0.977	22.396	0.100	0.100	0.000	0.000	0.000	0.000
212	A	224	ASN	0	-0.036	-0.019	20.977	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	225	GLN	0	-0.008	0.005	23.353	0.007	0.007	0.000	0.000	0.000	0.000
214	A	226	PRO	0	-0.003	-0.015	27.073	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	227	LEU	0	-0.055	-0.010	27.906	0.021	0.021	0.000	0.000	0.000	0.000
216	A	228	PRO	0	0.001	0.013	30.707	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	229	TRP	0	0.060	0.042	28.073	0.002	0.002	0.000	0.000	0.000	0.000

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