FMO DATABASE

FMODB ID: JL8G9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2407113.233152
FMO2-HF: Nuclear repulsion	2326124.80104
FMO2-HF: Total energy	-80988.432112
FMO2-MP2: Total energy	-81224.373139

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.
-10.109	-2.322	5.443	-4.02	-9.211	-0.018

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 : 0.002 / 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	A	3	ASN	0	-0.010	-0.008	3.322	-0.644	1.699	0.056	-1.133	-1.266	0.001
4	A	4	VAL	0	-0.024	-0.022	5.236	0.507	0.606	-0.001	-0.008	-0.090	0.000
5	A	5	LEU	0	0.010	0.019	7.794	0.319	0.319	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.007	0.000	11.042	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.021	0.001	13.743	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.014	0.013	17.088	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.019	0.006	15.355	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	0.005	17.342	0.040	0.040	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.979	0.993	20.385	0.095	0.095	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.015	0.013	21.200	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.083	0.035	19.098	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.038	0.024	17.625	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.036	-0.006	16.088	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.019	15.941	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.012	-0.001	14.057	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	0.003	11.638	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.790	-0.847	11.168	0.381	0.381	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.053	0.019	11.676	0.102	0.102	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.002	-0.017	8.102	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.015	-0.001	7.162	0.101	0.101	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.059	-0.039	7.914	0.413	0.413	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.894	0.951	7.970	0.318	0.318	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.008	0.014	4.926	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.034	-0.013	2.780	-2.510	-0.081	0.693	-1.238	-1.884	-0.014
27	A	27	GLN	0	-0.020	-0.009	2.167	0.209	2.341	3.638	-1.417	-4.353	-0.007
28	A	28	VAL	0	-0.016	-0.008	3.564	-1.371	-1.405	0.036	0.187	-0.190	0.000
29	A	29	PHE	0	0.021	0.010	6.301	0.217	0.217	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.005	-0.002	10.117	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.007	0.013	13.390	0.047	0.047	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.007	-0.016	16.767	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.979	0.997	20.187	0.143	0.143	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.917	0.947	22.996	0.121	0.121	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.053	0.046	17.985	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.049	0.030	20.153	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.016	-0.006	22.115	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.061	-0.044	20.865	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.006	21.169	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.009	0.019	20.203	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.017	-0.011	15.557	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.017	-0.011	16.246	0.042	0.042	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.044	0.029	17.187	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.056	-0.031	13.442	0.053	0.053	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.004	0.002	12.495	0.104	0.104	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.963	-0.978	12.789	0.312	0.312	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.789	0.866	12.104	-0.411	-0.411	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.041	-0.022	8.766	0.144	0.144	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.034	0.025	8.464	0.259	0.259	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.874	-0.939	6.351	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.840	0.931	3.329	-5.347	-4.529	1.021	-0.411	-1.428	0.002
52	A	52	LEU	0	-0.032	-0.016	5.759	-0.183	-0.183	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.048	-0.017	7.434	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.017	-0.014	10.167	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.028	0.011	13.395	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.019	-0.022	15.867	0.039	0.039	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.042	0.010	19.685	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.853	-0.945	21.249	-0.175	-0.175	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.052	0.038	21.378	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.040	-0.009	23.602	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.086	-0.042	26.205	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.051	0.009	25.524	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.821	-0.895	24.165	-0.273	-0.273	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.036	-0.004	19.742	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.035	0.006	19.529	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.883	-0.910	18.883	-0.344	-0.344	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.711	0.811	18.622	0.262	0.262	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.013	-0.017	14.363	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.010	-0.005	14.224	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.847	-0.904	14.996	-0.391	-0.391	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.015	0.001	12.125	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.041	-0.015	9.026	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.042	0.041	10.077	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.899	-0.968	10.165	-1.282	-1.282	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.839	0.930	5.561	1.582	1.582	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.850	0.905	8.977	1.384	1.384	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.007	-0.008	8.817	-0.407	-0.407	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.770	-0.852	5.825	-4.446	-4.446	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.775	0.851	8.930	1.872	1.872	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.012	0.014	10.689	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.010	-0.002	13.256	0.094	0.094	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.007	0.004	15.664	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.051	-0.033	18.589	0.041	0.041	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.028	0.007	20.258	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.021	0.009	23.820	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.061	-0.020	27.335	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.046	0.020	30.700	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.048	0.037	33.833	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.063	0.025	36.242	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.036	-0.026	39.171	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.006	-0.012	40.654	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.088	-0.051	37.204	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.793	-0.893	41.887	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.009	-0.025	43.855	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.057	-0.021	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.916	-0.945	45.488	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.061	-0.018	39.321	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.753	-0.845	43.085	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.026	0.000	42.406	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.945	-0.968	40.029	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.020	-0.037	38.434	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.025	-0.029	37.658	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.011	-0.007	36.771	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.001	-0.005	33.677	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.006	0.018	32.736	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.030	0.001	32.246	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.026	-0.002	31.021	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.005	-0.007	27.796	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.042	-0.033	27.199	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.045	0.021	27.843	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.011	0.008	27.540	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.040	-0.014	26.606	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.010	-0.017	23.200	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.047	0.034	22.806	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.799	0.903	24.252	0.234	0.234	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.006	0.004	18.886	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.018	0.005	19.382	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.842	0.887	20.116	0.270	0.270	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.026	0.008	22.050	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.007	-0.013	15.911	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.014	-0.012	17.119	-0.094	-0.094	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.032	0.023	17.416	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.873	0.926	13.712	0.819	0.819	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.010	0.016	12.731	-0.214	-0.214	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.066	-0.041	8.456	0.237	0.237	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.962	0.976	11.592	0.767	0.767	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.033	0.031	12.303	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.005	0.004	11.477	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.037	-0.019	12.364	0.166	0.166	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.001	0.009	14.171	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.006	0.002	16.825	0.070	0.070	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.002	-0.004	18.517	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.026	0.013	19.525	0.027	0.027	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.023	-0.012	22.716	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.003	-0.011	26.315	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.061	0.024	28.890	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.039	-0.014	31.482	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.002	0.013	30.826	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.060	-0.042	32.797	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.024	-0.004	34.477	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.037	-0.022	36.991	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.009	-0.002	33.798	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.013	0.012	38.063	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.017	-0.021	35.221	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.009	-0.007	36.765	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.006	0.006	38.291	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.007	-0.003	39.966	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.047	-0.010	35.650	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.044	0.031	37.774	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.014	0.019	38.555	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.010	0.009	29.013	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.067	0.040	33.730	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.002	0.001	34.496	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.053	-0.034	32.805	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.764	0.869	26.141	0.192	0.192	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.032	0.014	30.570	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.026	-0.005	32.733	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.022	-0.006	25.053	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.032	0.015	28.191	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.007	0.003	29.232	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.019	0.014	29.352	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.015	-0.010	24.223	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.857	0.907	26.903	0.211	0.211	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.046	-0.024	29.194	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	TRP	0	-0.023	-0.023	20.215	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.806	-0.908	25.656	-0.282	-0.282	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.001	0.004	26.647	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.870	-0.902	27.369	-0.285	-0.285	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.082	-0.038	22.354	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.965	-0.971	26.798	-0.229	-0.229	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.824	-0.917	21.372	-0.347	-0.347	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.064	-0.010	20.775	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.033	-0.012	17.583	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.008	-0.011	15.269	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.001	-0.006	16.531	0.084	0.084	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.009	-0.003	18.298	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.007	0.004	17.765	0.050	0.050	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.026	-0.005	21.214	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.021	0.006	18.254	0.020	0.020	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.043	0.007	22.987	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.017	0.002	22.774	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.012	0.032	24.201	0.016	0.016	0.000	0.000	0.000	0.000
183	A	195	LEU	0	0.041	0.018	26.395	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	196	SER	0	-0.104	-0.073	24.604	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	VAL	0	0.003	-0.026	20.454	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.906	-0.949	19.456	0.085	0.085	0.000	0.000	0.000	0.000
187	A	199	GLU	-1	-0.780	-0.846	19.302	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.059	-0.041	20.736	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.023	0.000	16.361	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	202	ALA	0	0.009	-0.001	15.836	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.006	0.011	16.590	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	204	LEU	0	0.010	-0.007	18.130	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	205	VAL	0	-0.023	-0.016	11.523	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	206	ALA	0	-0.058	-0.025	13.973	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	207	ALA	0	0.018	0.006	16.028	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	208	VAL	0	-0.019	-0.006	12.796	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	209	GLU	-1	-0.801	-0.879	9.397	-1.252	-1.252	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.805	-0.871	13.010	-0.261	-0.261	0.000	0.000	0.000	0.000
199	A	211	ALA	0	0.011	0.006	15.884	0.030	0.030	0.000	0.000	0.000	0.000
200	A	212	ALA	0	-0.011	0.001	11.582	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	213	GLY	0	-0.038	-0.026	13.677	0.079	0.079	0.000	0.000	0.000	0.000
202	A	214	VAL	0	-0.064	-0.023	15.059	0.064	0.064	0.000	0.000	0.000	0.000
203	A	215	ASN	0	-0.041	-0.019	17.233	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	216	ALA	0	0.081	0.040	19.460	0.041	0.041	0.000	0.000	0.000	0.000
205	A	217	CYS	0	-0.057	-0.016	21.396	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.799	0.883	19.948	0.319	0.319	0.000	0.000	0.000	0.000
207	A	219	PHE	0	0.008	0.000	24.373	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	220	VAL	0	0.012	0.008	21.740	0.016	0.016	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.751	-0.874	24.735	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	222	TYR	0	-0.081	-0.056	21.791	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	223	ARG	1	0.843	0.912	21.877	0.084	0.084	0.000	0.000	0.000	0.000
212	A	224	ASN	0	-0.036	-0.031	20.764	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	225	GLN	0	0.004	0.019	22.812	0.005	0.005	0.000	0.000	0.000	0.000
214	A	226	PRO	0	0.005	-0.017	26.598	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	227	LEU	0	-0.038	0.003	27.921	0.019	0.019	0.000	0.000	0.000	0.000
216	A	228	PRO	0	0.018	0.023	30.527	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	229	TRP	0	0.041	0.029	27.727	0.006	0.006	0.000	0.000	0.000	0.000

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