FMO DATABASE

FMODB ID: 823QY

Calculation Name: 3WVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q53FT3

Base Structure: X-ray

Registration Date: 2023-06-20

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1861657.045116
FMO2-HF: Nuclear repulsion	1784557.065949
FMO2-HF: Total energy	-77099.979167
FMO2-MP2: Total energy	-77321.294759

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:-3:ALA)

Summations of interaction energy for fragment #1(A:-3:ALA)

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.
-13.236	-6.049	2.351	-4.728	-4.81	-0.017

Interaction energy analysis for fragmet #1(A:-3:ALA)

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	-1	GLY	0	0.013	0.018	3.034	-4.161	-1.558	0.063	-1.414	-1.252	0.007
4	A	0	SER	0	0.028	0.013	4.643	0.087	0.170	-0.001	-0.011	-0.071	0.000
5	A	1	MET	0	-0.005	0.021	7.526	-0.312	-0.312	0.000	0.000	0.000	0.000
6	A	2	PHE	0	-0.012	-0.011	8.465	-0.266	-0.266	0.000	0.000	0.000	0.000
7	A	3	GLY	0	0.029	0.004	12.367	0.028	0.028	0.000	0.000	0.000	0.000
8	A	4	CYS	0	-0.058	-0.007	15.605	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.024	0.013	18.507	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	6	VAL	0	0.046	0.023	22.171	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.010	-0.001	25.572	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	8	GLY	0	0.015	0.003	29.004	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	9	ARG	1	0.813	0.910	25.683	-0.173	-0.173	0.000	0.000	0.000	0.000
14	A	10	LEU	0	0.014	0.005	23.118	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	11	VAL	0	-0.021	-0.011	18.265	0.009	0.009	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.029	-0.017	16.922	0.032	0.032	0.000	0.000	0.000	0.000
17	A	13	THR	0	0.017	-0.015	13.421	0.007	0.007	0.000	0.000	0.000	0.000
18	A	14	ALA	0	-0.016	-0.002	11.709	0.135	0.135	0.000	0.000	0.000	0.000
19	A	15	ALA	0	0.005	0.014	10.456	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	16	GLN	0	0.023	0.003	10.400	0.148	0.148	0.000	0.000	0.000	0.000
21	A	17	GLN	0	-0.042	-0.022	3.436	-2.568	-1.764	0.028	-0.462	-0.370	0.004
22	A	18	VAL	0	-0.033	-0.015	8.528	-0.168	-0.168	0.000	0.000	0.000	0.000
23	A	19	ALA	0	0.005	0.009	7.600	-0.300	-0.300	0.000	0.000	0.000	0.000
24	A	20	GLU	-1	-0.938	-0.978	2.390	-5.959	-3.319	2.169	-2.182	-2.627	-0.022
25	A	21	ASP	-1	-0.823	-0.898	3.151	1.049	2.106	0.092	-0.659	-0.490	-0.006
26	A	22	LYS	1	0.807	0.891	5.705	-0.846	-0.846	0.000	0.000	0.000	0.000
27	A	23	PHE	0	-0.005	-0.006	5.095	0.027	0.027	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.016	0.008	10.510	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	25	PHE	0	-0.019	-0.011	13.456	0.062	0.062	0.000	0.000	0.000	0.000
30	A	26	ASP	-1	-0.796	-0.889	16.602	0.288	0.288	0.000	0.000	0.000	0.000
31	A	27	LEU	0	-0.064	-0.037	19.812	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	28	PRO	0	0.033	0.011	22.825	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	29	ASP	-1	-0.831	-0.899	25.993	0.144	0.144	0.000	0.000	0.000	0.000
34	A	30	TYR	0	0.025	0.021	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	31	GLU	-1	-0.802	-0.897	28.748	0.127	0.127	0.000	0.000	0.000	0.000
36	A	32	SER	0	-0.114	-0.068	30.837	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	33	ILE	0	-0.049	-0.018	26.259	0.000	0.000	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.016	0.026	30.306	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	35	HIS	0	-0.003	-0.010	27.978	0.002	0.002	0.000	0.000	0.000	0.000
40	A	36	VAL	0	0.008	0.006	21.758	0.004	0.004	0.000	0.000	0.000	0.000
41	A	37	VAL	0	-0.036	-0.010	21.917	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	38	VAL	0	0.021	0.004	16.664	0.021	0.021	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.015	-0.021	17.014	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	40	MET	0	0.005	0.029	12.061	0.055	0.055	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.071	-0.038	12.171	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	42	GLY	0	-0.018	-0.008	14.661	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.050	-0.032	10.541	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	44	ILE	0	0.020	0.009	6.410	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	45	PRO	0	-0.013	-0.010	10.518	0.104	0.104	0.000	0.000	0.000	0.000
50	A	46	PHE	0	0.035	0.009	9.415	0.008	0.008	0.000	0.000	0.000	0.000
51	A	47	PRO	0	0.023	0.002	7.112	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.917	-0.960	9.936	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	49	GLY	0	0.026	0.015	12.729	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	50	MET	0	-0.056	-0.015	8.844	0.040	0.040	0.000	0.000	0.000	0.000
55	A	51	GLY	0	0.004	-0.012	12.764	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	52	GLY	0	0.035	0.011	12.012	0.055	0.055	0.000	0.000	0.000	0.000
57	A	53	SER	0	-0.021	-0.019	13.180	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	54	VAL	0	-0.032	-0.012	14.770	0.067	0.067	0.000	0.000	0.000	0.000
59	A	55	TYR	0	-0.034	-0.039	15.363	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	56	PHE	0	0.008	-0.006	19.021	0.030	0.030	0.000	0.000	0.000	0.000
61	A	57	SER	0	0.017	0.018	20.772	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	58	TYR	0	-0.002	-0.036	23.186	0.010	0.010	0.000	0.000	0.000	0.000
63	A	59	PRO	0	-0.038	-0.010	26.662	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	60	ASP	-1	-0.785	-0.847	29.819	0.100	0.100	0.000	0.000	0.000	0.000
65	A	61	SER	0	-0.057	-0.061	31.946	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	62	ASN	0	-0.076	-0.052	30.240	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	63	GLY	0	0.025	0.024	27.553	0.005	0.005	0.000	0.000	0.000	0.000
68	A	64	MET	0	-0.045	-0.027	23.778	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	65	PRO	0	0.024	0.008	20.400	0.017	0.017	0.000	0.000	0.000	0.000
70	A	66	VAL	0	-0.005	0.012	22.144	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	67	TRP	0	0.036	0.006	18.360	0.019	0.019	0.000	0.000	0.000	0.000
72	A	68	GLN	0	0.048	0.024	21.970	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	69	LEU	0	0.009	0.007	19.230	0.020	0.020	0.000	0.000	0.000	0.000
74	A	70	LEU	0	-0.015	-0.016	21.186	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	71	GLY	0	-0.002	-0.014	20.787	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	72	PHE	0	0.017	0.019	17.928	0.022	0.022	0.000	0.000	0.000	0.000
77	A	73	VAL	0	-0.045	-0.006	14.555	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	74	THR	0	0.053	0.015	15.220	0.014	0.014	0.000	0.000	0.000	0.000
79	A	75	ASN	0	0.060	0.015	13.168	0.034	0.034	0.000	0.000	0.000	0.000
80	A	76	GLY	0	-0.004	0.015	16.505	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	77	LYS	1	0.795	0.884	19.038	-0.181	-0.181	0.000	0.000	0.000	0.000
82	A	78	PRO	0	0.076	0.045	16.917	0.021	0.021	0.000	0.000	0.000	0.000
83	A	79	SER	0	0.007	0.002	17.304	0.036	0.036	0.000	0.000	0.000	0.000
84	A	80	ALA	0	-0.001	-0.003	19.759	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	81	ILE	0	0.000	0.004	21.968	0.011	0.011	0.000	0.000	0.000	0.000
86	A	82	PHE	0	0.001	0.004	20.068	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	83	LYS	1	0.852	0.932	25.614	-0.116	-0.116	0.000	0.000	0.000	0.000
88	A	84	ILE	0	0.023	0.004	24.561	0.006	0.006	0.000	0.000	0.000	0.000
89	A	85	SER	0	-0.008	-0.013	27.814	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	GLY	0	0.004	-0.008	31.589	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.044	-0.005	27.065	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	88	LYS	1	0.832	0.897	31.315	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	89	SER	0	0.041	0.010	30.295	0.006	0.006	0.000	0.000	0.000	0.000
94	A	90	GLY	0	-0.004	0.009	29.517	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	91	GLU	-1	-0.833	-0.895	29.804	0.089	0.089	0.000	0.000	0.000	0.000
96	A	92	GLY	0	0.012	0.003	26.540	0.009	0.009	0.000	0.000	0.000	0.000
97	A	93	SER	0	-0.043	-0.018	22.212	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	94	GLN	0	0.018	0.009	22.853	0.011	0.011	0.000	0.000	0.000	0.000
99	A	95	HIS	0	-0.014	0.002	18.561	0.028	0.028	0.000	0.000	0.000	0.000
100	A	96	PRO	0	0.020	0.018	14.205	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	97	PHE	0	0.009	0.000	12.606	0.017	0.017	0.000	0.000	0.000	0.000
102	A	98	GLY	0	-0.023	-0.007	15.683	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	99	ALA	0	-0.008	-0.006	14.137	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	100	MET	0	0.001	-0.018	15.863	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	101	ASN	0	-0.032	-0.013	14.912	0.001	0.001	0.000	0.000	0.000	0.000
106	A	102	ILE	0	0.018	0.023	15.655	0.026	0.026	0.000	0.000	0.000	0.000
107	A	103	VAL	0	-0.016	-0.003	18.272	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	104	ARG	1	0.886	0.952	21.234	-0.195	-0.195	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.022	-0.014	23.867	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	106	PRO	0	0.027	-0.007	27.187	0.009	0.009	0.000	0.000	0.000	0.000
111	A	107	SER	0	0.012	-0.011	29.139	0.004	0.004	0.000	0.000	0.000	0.000
112	A	108	VAL	0	-0.035	-0.005	23.148	0.001	0.001	0.000	0.000	0.000	0.000
113	A	109	ALA	0	-0.006	0.029	24.535	0.004	0.004	0.000	0.000	0.000	0.000
114	A	110	GLN	0	-0.046	-0.041	19.059	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	111	ILE	0	-0.025	-0.004	16.702	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	112	GLY	0	0.023	0.016	15.044	0.051	0.051	0.000	0.000	0.000	0.000
117	A	113	ILE	0	-0.028	-0.025	11.460	-0.085	-0.085	0.000	0.000	0.000	0.000
118	A	114	SER	0	-0.040	-0.057	10.492	0.169	0.169	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.018	-0.012	6.830	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.732	-0.819	9.754	0.299	0.299	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.021	0.007	12.596	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	118	LEU	0	-0.001	-0.018	14.611	0.015	0.015	0.000	0.000	0.000	0.000
123	A	119	ASP	-1	-0.882	-0.937	17.340	0.036	0.036	0.000	0.000	0.000	0.000
124	A	120	SER	0	-0.002	-0.007	16.892	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	121	MET	0	-0.060	-0.008	15.780	0.005	0.005	0.000	0.000	0.000	0.000
126	A	122	ALA	0	-0.044	-0.018	19.041	0.000	0.000	0.000	0.000	0.000	0.000
127	A	123	GLN	0	-0.046	-0.023	21.856	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	124	GLN	0	-0.029	0.004	18.006	0.012	0.012	0.000	0.000	0.000	0.000
129	A	125	THR	0	-0.039	-0.037	22.856	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	126	PRO	0	-0.026	-0.009	22.983	0.004	0.004	0.000	0.000	0.000	0.000
131	A	127	VAL	0	-0.005	0.013	25.024	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	128	GLY	0	0.010	0.005	27.781	0.000	0.000	0.000	0.000	0.000	0.000
133	A	129	ASN	0	-0.072	-0.056	30.603	0.001	0.001	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.060	0.055	25.639	0.001	0.001	0.000	0.000	0.000	0.000
135	A	131	ALA	0	0.051	0.027	26.868	0.006	0.006	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.054	-0.039	27.781	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	133	SER	0	0.025	0.004	29.831	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	134	SER	0	-0.013	0.002	32.535	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	135	VAL	0	0.051	0.006	35.184	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	136	ASP	-1	-0.836	-0.894	36.717	0.062	0.062	0.000	0.000	0.000	0.000
141	A	137	SER	0	0.006	0.003	36.631	0.001	0.001	0.000	0.000	0.000	0.000
142	A	138	PHE	0	-0.016	-0.014	38.557	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.016	0.004	41.018	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	140	GLN	0	0.009	0.004	38.410	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	141	PHE	0	-0.012	-0.005	42.482	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	142	THR	0	-0.002	-0.022	44.393	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	143	GLN	0	0.002	0.002	44.275	0.000	0.000	0.000	0.000	0.000	0.000
148	A	144	LYS	1	0.965	0.986	42.649	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	145	MET	0	-0.024	-0.005	47.353	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	146	LEU	0	-0.007	0.013	50.184	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	147	ASP	-1	-0.792	-0.879	49.993	0.040	0.040	0.000	0.000	0.000	0.000
152	A	148	ASN	0	-0.066	-0.017	51.052	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	149	PHE	0	0.038	0.021	53.016	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	150	TYR	0	0.039	0.020	55.794	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	151	ASN	0	-0.048	-0.035	54.658	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	152	PHE	0	0.012	0.012	56.931	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	153	ALA	0	0.011	0.009	58.623	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	154	SER	0	-0.048	-0.044	60.474	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	155	SER	0	-0.104	-0.055	60.680	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	156	PHE	0	0.001	0.005	61.806	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	157	ALA	0	-0.048	-0.014	65.649	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	158	VAL	0	0.001	0.004	67.499	0.000	0.000	0.000	0.000	0.000	0.000
163	A	159	SER	0	-0.027	-0.035	71.176	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	160	GLN	0	0.059	-0.011	74.388	0.000	0.000	0.000	0.000	0.000	0.000
165	A	161	ALA	0	-0.034	-0.008	77.807	0.000	0.000	0.000	0.000	0.000	0.000
166	A	162	GLN	0	-0.004	0.016	72.203	0.000	0.000	0.000	0.000	0.000	0.000
167	A	163	MET	0	-0.031	0.011	73.787	0.000	0.000	0.000	0.000	0.000	0.000
168	A	164	THR	0	0.031	0.023	75.559	0.000	0.000	0.000	0.000	0.000	0.000
169	A	165	PRO	0	-0.048	-0.040	77.543	0.000	0.000	0.000	0.000	0.000	0.000
170	A	166	SER	0	-0.012	-0.035	75.561	0.000	0.000	0.000	0.000	0.000	0.000
171	A	167	PRO	0	-0.037	-0.021	78.288	0.000	0.000	0.000	0.000	0.000	0.000
172	A	168	SER	0	-0.006	-0.006	76.822	0.000	0.000	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.891	-0.887	71.971	0.023	0.023	0.000	0.000	0.000	0.000
174	A	170	MET	0	-0.034	-0.025	72.422	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	171	PHE	0	0.039	0.021	70.945	0.001	0.001	0.000	0.000	0.000	0.000
176	A	172	ILE	0	-0.004	-0.005	66.622	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	173	PRO	0	0.014	0.007	69.331	0.000	0.000	0.000	0.000	0.000	0.000
178	A	174	ALA	0	0.097	0.041	66.566	0.000	0.000	0.000	0.000	0.000	0.000
179	A	175	ASN	0	0.028	0.006	65.719	0.001	0.001	0.000	0.000	0.000	0.000
180	A	176	VAL	0	-0.007	0.001	66.139	0.000	0.000	0.000	0.000	0.000	0.000
181	A	177	VAL	0	0.025	0.014	62.098	0.000	0.000	0.000	0.000	0.000	0.000
182	A	178	LEU	0	0.015	0.019	60.598	0.001	0.001	0.000	0.000	0.000	0.000
183	A	179	LYS	1	0.836	0.888	61.226	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	180	TRP	0	-0.013	0.000	56.794	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	TYR	0	-0.033	-0.041	53.550	0.000	0.000	0.000	0.000	0.000	0.000
186	A	182	GLU	-1	-0.776	-0.873	56.755	0.027	0.027	0.000	0.000	0.000	0.000
187	A	183	ASN	0	-0.056	-0.034	56.868	0.000	0.000	0.000	0.000	0.000	0.000
188	A	184	PHE	0	0.000	0.009	52.429	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	GLN	0	-0.009	-0.008	52.521	0.000	0.000	0.000	0.000	0.000	0.000
190	A	186	ARG	1	0.900	0.948	52.030	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.931	0.964	52.759	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	188	LEU	0	-0.015	-0.005	48.284	0.000	0.000	0.000	0.000	0.000	0.000
193	A	189	ALA	0	-0.011	-0.005	48.105	0.002	0.002	0.000	0.000	0.000	0.000
194	A	190	GLN	0	-0.061	-0.025	48.118	0.000	0.000	0.000	0.000	0.000	0.000
195	A	191	ASN	0	0.015	-0.002	48.408	0.001	0.001	0.000	0.000	0.000	0.000
196	A	192	PRO	0	0.047	0.018	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	193	LEU	0	-0.003	0.006	44.237	0.001	0.001	0.000	0.000	0.000	0.000
198	A	194	PHE	0	-0.053	-0.022	48.549	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	195	TRP	0	-0.027	-0.002	47.113	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ALA)