FMO DATABASE

FMODB ID: Z2M1N

Calculation Name: 1PV5-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PV5

Chain ID: A

ChEMBL ID:

UniProt ID: P96719

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3689099.218456
FMO2-HF: Nuclear repulsion	3581802.879224
FMO2-HF: Total energy	-107296.339232
FMO2-MP2: Total energy	-107607.70215

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
-0.503	0.313	-0.006	-0.306	-0.503	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.019

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].
3	A	2	ASN	0	0.040	0.053	3.822	1.043	1.859	-0.006	-0.306	-0.503
4	A	3	HIS	0	-0.023	-0.047	6.866	-0.140	-0.140	0.000	0.000	0.000
5	A	4	LEU	0	0.054	0.031	9.071	-0.006	-0.006	0.000	0.000	0.000
6	A	5	PRO	0	0.089	0.075	12.008	0.003	0.003	0.000	0.000	0.000
7	A	6	GLU	-1	-0.939	-1.004	14.500	-0.206	-0.206	0.000	0.000	0.000
8	A	7	LYS	1	0.845	0.924	15.447	0.103	0.103	0.000	0.000	0.000
9	A	8	MET	0	0.070	0.054	15.638	0.014	0.014	0.000	0.000	0.000
10	A	9	ARG	1	0.808	0.913	11.192	0.341	0.341	0.000	0.000	0.000
11	A	10	PRO	0	-0.061	-0.026	14.063	-0.046	-0.046	0.000	0.000	0.000
12	A	11	TYR	0	0.025	0.016	16.420	0.013	0.013	0.000	0.000	0.000
13	A	12	ARG	1	0.912	0.958	8.144	1.205	1.205	0.000	0.000	0.000
14	A	13	ASP	-1	-0.923	-0.963	13.396	-0.531	-0.531	0.000	0.000	0.000
15	A	14	LEU	0	-0.050	-0.018	14.867	0.019	0.019	0.000	0.000	0.000
16	A	15	LEU	0	0.052	0.018	14.240	0.019	0.019	0.000	0.000	0.000
17	A	16	GLU	-1	-0.896	-0.924	10.312	-0.898	-0.898	0.000	0.000	0.000
18	A	17	LYS	1	0.861	0.930	13.960	0.306	0.306	0.000	0.000	0.000
19	A	18	SER	0	-0.039	-0.008	17.172	0.036	0.036	0.000	0.000	0.000
20	A	19	ALA	0	0.006	0.024	14.449	0.029	0.029	0.000	0.000	0.000
21	A	20	LYS	1	0.919	0.979	16.495	0.203	0.203	0.000	0.000	0.000
22	A	21	GLU	-1	-0.898	-0.955	16.999	-0.164	-0.164	0.000	0.000	0.000
23	A	22	TYR	0	-0.008	-0.015	15.822	0.028	0.028	0.000	0.000	0.000
24	A	23	VAL	0	-0.011	-0.016	19.250	0.003	0.003	0.000	0.000	0.000
25	A	24	LYS	1	1.004	1.010	17.130	0.063	0.063	0.000	0.000	0.000
26	A	25	LEU	0	-0.034	-0.024	20.549	0.013	0.013	0.000	0.000	0.000
27	A	26	ASN	0	-0.026	-0.025	19.605	-0.010	-0.010	0.000	0.000	0.000
28	A	27	VAL	0	0.039	0.019	23.526	0.002	0.002	0.000	0.000	0.000
29	A	28	ARG	1	0.933	0.965	27.054	-0.001	-0.001	0.000	0.000	0.000
30	A	29	LYS	1	0.917	0.979	29.460	0.002	0.002	0.000	0.000	0.000
31	A	30	GLY	0	-0.075	-0.055	32.953	0.004	0.004	0.000	0.000	0.000
32	A	31	LYS	1	0.900	0.950	35.536	-0.001	-0.001	0.000	0.000	0.000
33	A	32	THR	0	-0.039	-0.026	34.210	0.001	0.001	0.000	0.000	0.000
34	A	33	GLY	0	0.024	0.013	36.800	0.000	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.890	0.957	38.350	0.006	0.006	0.000	0.000	0.000
36	A	35	TYR	0	-0.011	-0.022	38.297	-0.001	-0.001	0.000	0.000	0.000
37	A	36	ASP	-1	-0.867	-0.912	33.832	-0.009	-0.009	0.000	0.000	0.000
38	A	37	SER	0	0.015	0.013	30.227	-0.002	-0.002	0.000	0.000	0.000
39	A	38	LYS	1	0.765	0.878	32.591	0.017	0.017	0.000	0.000	0.000
40	A	39	ILE	0	0.034	0.023	30.018	-0.004	-0.004	0.000	0.000	0.000
41	A	40	ALA	0	0.026	0.006	33.666	0.004	0.004	0.000	0.000	0.000
42	A	41	GLY	0	-0.019	-0.017	37.327	0.001	0.001	0.000	0.000	0.000
43	A	42	ASP	-1	-0.907	-0.956	39.597	-0.012	-0.012	0.000	0.000	0.000
44	A	43	PRO	0	-0.003	0.013	40.419	0.000	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.004	0.024	40.864	0.002	0.002	0.000	0.000	0.000
46	A	45	PHE	0	0.015	-0.007	42.491	-0.002	-0.002	0.000	0.000	0.000
47	A	46	PRO	0	0.029	0.022	45.589	0.002	0.002	0.000	0.000	0.000
48	A	47	LYS	1	0.885	0.938	48.708	0.008	0.008	0.000	0.000	0.000
49	A	48	HIS	0	-0.068	-0.022	49.944	0.001	0.001	0.000	0.000	0.000
50	A	49	GLU	-1	-0.918	-0.957	48.222	-0.021	-0.021	0.000	0.000	0.000
51	A	50	THR	0	-0.045	-0.022	51.117	0.001	0.001	0.000	0.000	0.000
52	A	51	TYR	0	-0.037	-0.043	45.586	-0.001	-0.001	0.000	0.000	0.000
53	A	52	PRO	0	-0.006	0.004	44.960	0.000	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.003	-0.001	48.084	0.000	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.736	-0.849	48.257	-0.022	-0.022	0.000	0.000	0.000
56	A	55	GLU	-1	-0.888	-0.942	49.602	-0.024	-0.024	0.000	0.000	0.000
57	A	56	ASN	0	-0.074	-0.032	52.020	0.001	0.001	0.000	0.000	0.000
58	A	57	GLY	0	-0.073	-0.040	53.388	0.001	0.001	0.000	0.000	0.000
59	A	58	GLN	0	-0.059	-0.023	51.613	0.002	0.002	0.000	0.000	0.000
60	A	59	PRO	0	-0.022	-0.011	49.997	-0.001	-0.001	0.000	0.000	0.000
61	A	60	MET	0	-0.036	0.020	44.645	0.000	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.960	0.999	41.437	0.018	0.018	0.000	0.000	0.000
63	A	62	LEU	0	-0.047	-0.018	38.216	-0.002	-0.002	0.000	0.000	0.000
64	A	63	LEU	0	0.011	0.011	35.084	0.001	0.001	0.000	0.000	0.000
65	A	64	ALA	0	0.056	0.013	32.990	0.001	0.001	0.000	0.000	0.000
66	A	65	GLN	0	-0.014	-0.006	34.435	-0.001	-0.001	0.000	0.000	0.000
67	A	66	ILE	0	0.032	0.019	29.821	0.001	0.001	0.000	0.000	0.000
68	A	67	ASN	0	-0.017	-0.014	32.297	-0.002	-0.002	0.000	0.000	0.000
69	A	68	PHE	0	0.028	-0.013	29.960	0.000	0.000	0.000	0.000	0.000
70	A	69	SER	0	-0.051	-0.015	30.381	-0.001	-0.001	0.000	0.000	0.000
71	A	70	HIS	0	-0.079	-0.037	29.837	0.002	0.002	0.000	0.000	0.000
72	A	71	ILE	0	0.019	0.011	25.672	0.001	0.001	0.000	0.000	0.000
73	A	72	PRO	0	-0.053	-0.021	21.501	0.001	0.001	0.000	0.000	0.000
74	A	73	GLN	0	-0.012	-0.009	24.034	0.002	0.002	0.000	0.000	0.000
75	A	74	LEU	0	0.005	0.013	21.740	-0.008	-0.008	0.000	0.000	0.000
76	A	75	ASP	-1	-0.889	-0.945	23.879	-0.099	-0.099	0.000	0.000	0.000
77	A	76	GLY	0	-0.051	-0.034	26.228	-0.003	-0.003	0.000	0.000	0.000
78	A	77	TYR	0	-0.021	-0.010	26.354	0.003	0.003	0.000	0.000	0.000
79	A	78	PRO	0	-0.014	-0.007	30.076	0.002	0.002	0.000	0.000	0.000
80	A	79	SER	0	-0.002	0.004	31.308	-0.001	-0.001	0.000	0.000	0.000
81	A	80	SER	0	-0.036	-0.020	32.495	0.003	0.003	0.000	0.000	0.000
82	A	81	GLY	0	0.069	0.053	34.916	-0.002	-0.002	0.000	0.000	0.000
83	A	82	ILE	0	-0.045	-0.027	35.424	-0.001	-0.001	0.000	0.000	0.000
84	A	83	LEU	0	-0.028	0.001	33.169	0.000	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.025	-0.022	35.705	0.000	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.038	0.026	33.063	-0.002	-0.002	0.000	0.000	0.000
87	A	86	TYR	0	-0.031	-0.038	37.858	0.003	0.003	0.000	0.000	0.000
88	A	87	ILE	0	0.043	0.024	39.353	-0.002	-0.002	0.000	0.000	0.000
89	A	88	SER	0	-0.015	-0.043	42.360	0.002	0.002	0.000	0.000	0.000
90	A	89	VAL	0	-0.045	-0.030	44.485	-0.001	-0.001	0.000	0.000	0.000
91	A	90	HIS	0	-0.090	-0.079	46.190	0.001	0.001	0.000	0.000	0.000
92	A	91	ASP	-1	-0.803	-0.919	45.210	-0.027	-0.027	0.000	0.000	0.000
93	A	92	ASP	-1	-0.838	-0.886	45.438	-0.027	-0.027	0.000	0.000	0.000
94	A	93	VAL	0	-0.020	0.011	42.452	-0.001	-0.001	0.000	0.000	0.000
95	A	94	TYR	0	0.010	0.010	37.863	-0.003	-0.003	0.000	0.000	0.000
96	A	95	GLY	0	0.059	0.030	40.833	-0.002	-0.002	0.000	0.000	0.000
97	A	96	LEU	0	-0.074	-0.026	38.251	-0.001	-0.001	0.000	0.000	0.000
98	A	97	ASN	0	-0.088	-0.041	41.469	0.002	0.002	0.000	0.000	0.000
99	A	98	PHE	0	0.004	-0.023	42.432	-0.003	-0.003	0.000	0.000	0.000
100	A	99	ASP	-1	-0.949	-0.971	44.219	-0.035	-0.035	0.000	0.000	0.000
101	A	100	ASP	-1	-0.857	-0.934	43.150	-0.045	-0.045	0.000	0.000	0.000
102	A	101	ARG	1	0.841	0.912	37.902	0.051	0.051	0.000	0.000	0.000
103	A	102	CYS	0	-0.052	-0.006	39.475	-0.002	-0.002	0.000	0.000	0.000
104	A	103	GLU	-1	-0.898	-0.919	41.292	-0.031	-0.031	0.000	0.000	0.000
105	A	104	GLN	0	0.000	0.008	41.538	0.003	0.003	0.000	0.000	0.000
106	A	105	LYS	1	0.911	0.960	44.691	0.031	0.031	0.000	0.000	0.000
107	A	106	ASN	0	0.024	-0.019	45.758	0.003	0.003	0.000	0.000	0.000
108	A	107	PHE	0	0.078	0.043	39.365	0.001	0.001	0.000	0.000	0.000
109	A	108	ARG	1	0.801	0.898	41.781	0.028	0.028	0.000	0.000	0.000
110	A	109	VAL	0	0.002	0.006	37.351	0.000	0.000	0.000	0.000	0.000
111	A	110	ILE	0	-0.011	-0.002	39.977	0.001	0.001	0.000	0.000	0.000
112	A	111	TYR	0	0.000	-0.012	36.361	-0.001	-0.001	0.000	0.000	0.000
113	A	112	PHE	0	-0.020	0.000	39.941	0.001	0.001	0.000	0.000	0.000
114	A	113	GLU	-1	-0.897	-0.960	39.731	-0.033	-0.033	0.000	0.000	0.000
115	A	114	ASN	0	-0.059	-0.038	40.669	0.001	0.001	0.000	0.000	0.000
116	A	115	ILE	0	-0.023	-0.010	39.663	0.000	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.007	-0.006	43.043	0.001	0.001	0.000	0.000	0.000
118	A	117	GLU	-1	-0.927	-0.975	45.270	-0.006	-0.006	0.000	0.000	0.000
119	A	118	ASN	0	-0.034	-0.021	46.425	0.002	0.002	0.000	0.000	0.000
120	A	119	ASP	-1	-0.851	-0.941	48.277	-0.006	-0.006	0.000	0.000	0.000
121	A	120	ASP	-1	-0.897	-0.931	49.233	-0.005	-0.005	0.000	0.000	0.000
122	A	121	GLU	-1	-1.016	-1.014	51.241	-0.009	-0.009	0.000	0.000	0.000
123	A	122	LEU	0	-0.053	-0.019	45.449	-0.002	-0.002	0.000	0.000	0.000
124	A	123	VAL	0	-0.019	-0.004	48.301	0.001	0.001	0.000	0.000	0.000
125	A	124	SER	0	-0.011	-0.019	47.573	0.000	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.894	-0.912	48.453	-0.007	-0.007	0.000	0.000	0.000
127	A	126	PHE	0	0.068	0.010	45.954	-0.001	-0.001	0.000	0.000	0.000
128	A	127	SER	0	-0.072	-0.054	49.013	-0.001	-0.001	0.000	0.000	0.000
129	A	128	PHE	0	-0.071	-0.024	49.370	0.000	0.000	0.000	0.000	0.000
130	A	129	ILE	0	-0.034	-0.003	45.796	-0.001	-0.001	0.000	0.000	0.000
131	A	130	GLY	0	-0.010	-0.003	49.784	0.001	0.001	0.000	0.000	0.000
132	A	131	THR	0	-0.039	-0.022	48.324	0.000	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.041	0.021	47.786	0.000	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-1.025	-1.021	49.004	-0.016	-0.016	0.000	0.000	0.000
135	A	134	CYS	0	-0.033	-0.011	44.851	0.000	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.919	-0.947	41.982	-0.015	-0.015	0.000	0.000	0.000
137	A	136	PHE	0	-0.043	-0.037	39.071	-0.002	-0.002	0.000	0.000	0.000
138	A	137	PRO	0	0.046	0.030	36.246	0.001	0.001	0.000	0.000	0.000
139	A	138	ILE	0	0.001	0.011	33.703	0.000	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.039	-0.016	36.601	0.002	0.002	0.000	0.000	0.000
141	A	140	SER	0	-0.100	-0.094	35.784	0.003	0.003	0.000	0.000	0.000
142	A	141	GLU	-1	-0.853	-0.891	35.612	-0.009	-0.009	0.000	0.000	0.000
143	A	142	ALA	0	0.043	0.018	31.346	0.003	0.003	0.000	0.000	0.000
144	A	143	ALA	0	-0.021	-0.021	30.999	-0.002	-0.002	0.000	0.000	0.000
145	A	144	VAL	0	0.030	0.008	26.678	-0.001	-0.001	0.000	0.000	0.000
146	A	145	GLU	-1	-0.973	-0.964	22.058	0.014	0.014	0.000	0.000	0.000
147	A	146	PRO	0	-0.019	0.002	23.258	-0.004	-0.004	0.000	0.000	0.000
148	A	147	VAL	0	0.006	-0.004	16.924	0.011	0.011	0.000	0.000	0.000
149	A	148	LYS	1	0.877	0.950	17.395	0.092	0.092	0.000	0.000	0.000
150	A	149	SER	0	-0.080	-0.040	14.727	0.010	0.010	0.000	0.000	0.000
151	A	150	SER	0	-0.012	-0.014	12.916	0.009	0.009	0.000	0.000	0.000
152	A	151	GLU	-1	-0.785	-0.875	13.604	-0.226	-0.226	0.000	0.000	0.000
153	A	152	TRP	0	-0.039	-0.039	9.846	0.016	0.016	0.000	0.000	0.000
154	A	153	VAL	0	-0.021	-0.010	15.964	0.027	0.027	0.000	0.000	0.000
155	A	154	LEU	0	0.019	0.012	18.300	-0.020	-0.020	0.000	0.000	0.000
156	A	155	PRO	0	-0.007	-0.014	20.206	0.012	0.012	0.000	0.000	0.000
157	A	156	THR	0	0.021	0.010	23.165	0.008	0.008	0.000	0.000	0.000
158	A	157	ASP	-1	-0.787	-0.877	24.118	-0.122	-0.122	0.000	0.000	0.000
159	A	158	PHE	0	0.056	0.010	25.918	-0.007	-0.007	0.000	0.000	0.000
160	A	159	GLN	0	-0.116	-0.073	25.141	-0.002	-0.002	0.000	0.000	0.000
161	A	160	PHE	0	-0.016	-0.008	19.827	-0.014	-0.014	0.000	0.000	0.000
162	A	161	GLU	-1	-0.782	-0.917	24.412	-0.136	-0.136	0.000	0.000	0.000
163	A	162	GLN	0	-0.098	-0.037	27.029	-0.001	-0.001	0.000	0.000	0.000
164	A	163	TYR	0	-0.082	-0.048	22.002	-0.008	-0.008	0.000	0.000	0.000
165	A	164	THR	0	-0.067	-0.032	22.234	-0.004	-0.004	0.000	0.000	0.000
166	A	165	GLY	0	-0.045	-0.007	24.560	0.005	0.005	0.000	0.000	0.000
167	A	166	MET	0	-0.075	-0.023	27.299	0.005	0.005	0.000	0.000	0.000
168	A	167	GLU	-1	-0.866	-0.932	28.492	-0.102	-0.102	0.000	0.000	0.000
169	A	168	THR	0	0.046	0.022	26.287	-0.002	-0.002	0.000	0.000	0.000
170	A	169	MET	0	0.000	0.002	28.000	-0.001	-0.001	0.000	0.000	0.000
171	A	170	GLU	-1	-0.982	-0.993	30.407	-0.099	-0.099	0.000	0.000	0.000
172	A	171	PHE	0	-0.036	-0.038	20.972	-0.008	-0.008	0.000	0.000	0.000
173	A	172	PHE	0	0.030	-0.004	21.186	-0.011	-0.011	0.000	0.000	0.000
174	A	173	GLY	0	0.097	0.071	25.681	0.003	0.003	0.000	0.000	0.000
175	A	174	GLN	0	-0.099	-0.048	24.549	-0.004	-0.004	0.000	0.000	0.000
176	A	175	PHE	0	-0.076	-0.042	21.298	-0.003	-0.003	0.000	0.000	0.000
177	A	176	GLY	0	-0.028	-0.016	24.909	0.004	0.004	0.000	0.000	0.000
178	A	177	GLU	-1	-0.970	-0.997	27.186	-0.065	-0.065	0.000	0.000	0.000
179	A	178	ASP	-1	-0.854	-0.914	21.962	-0.113	-0.113	0.000	0.000	0.000
180	A	179	GLU	-1	-0.970	-0.985	23.083	-0.114	-0.114	0.000	0.000	0.000
181	A	180	GLU	-1	-0.910	-0.970	24.234	-0.085	-0.085	0.000	0.000	0.000
182	A	181	ASP	-1	-0.919	-0.945	20.960	-0.099	-0.099	0.000	0.000	0.000
183	A	182	ILE	0	-0.091	-0.060	18.970	-0.021	-0.021	0.000	0.000	0.000
184	A	183	TYR	0	0.004	-0.001	19.966	-0.020	-0.020	0.000	0.000	0.000
185	A	184	ASN	0	0.050	0.011	21.678	-0.009	-0.009	0.000	0.000	0.000
186	A	185	GLU	-1	-0.858	-0.911	14.166	-0.288	-0.288	0.000	0.000	0.000
187	A	186	LEU	0	-0.085	-0.063	15.943	-0.026	-0.026	0.000	0.000	0.000
188	A	187	ALA	0	0.011	-0.003	18.160	-0.006	-0.006	0.000	0.000	0.000
189	A	188	GLU	-1	-0.908	-0.962	19.652	-0.096	-0.096	0.000	0.000	0.000
190	A	189	ASN	0	-0.125	-0.043	14.269	0.017	0.017	0.000	0.000	0.000
191	A	190	GLY	0	-0.053	-0.020	16.909	-0.008	-0.008	0.000	0.000	0.000
192	A	191	PHE	0	-0.023	-0.022	19.690	0.012	0.012	0.000	0.000	0.000
193	A	192	GLY	0	-0.031	-0.003	21.384	-0.006	-0.006	0.000	0.000	0.000
194	A	193	HIS	0	-0.065	-0.040	23.010	-0.009	-0.009	0.000	0.000	0.000
195	A	194	LYS	1	0.826	0.896	19.488	0.149	0.149	0.000	0.000	0.000
196	A	195	ILE	0	0.003	0.014	23.534	0.006	0.006	0.000	0.000	0.000
197	A	196	GLY	0	0.030	0.011	23.255	-0.007	-0.007	0.000	0.000	0.000
198	A	197	GLY	0	-0.050	-0.024	20.716	-0.001	-0.001	0.000	0.000	0.000
199	A	198	TYR	0	-0.121	-0.084	19.182	0.017	0.017	0.000	0.000	0.000
200	A	199	ALA	0	-0.002	-0.014	22.451	0.004	0.004	0.000	0.000	0.000
201	A	200	SER	0	0.013	0.035	22.912	-0.012	-0.012	0.000	0.000	0.000
202	A	201	PHE	0	-0.042	-0.023	25.327	0.008	0.008	0.000	0.000	0.000
203	A	202	THR	0	-0.020	-0.020	27.921	-0.004	-0.004	0.000	0.000	0.000
204	A	203	GLN	0	-0.078	-0.044	30.041	0.000	0.000	0.000	0.000	0.000
205	A	204	HIS	0	-0.009	-0.011	31.012	-0.008	-0.008	0.000	0.000	0.000
206	A	205	ASP	-1	-0.702	-0.817	29.279	-0.095	-0.095	0.000	0.000	0.000
207	A	206	PRO	0	-0.033	-0.021	31.577	0.002	0.002	0.000	0.000	0.000
208	A	207	ARG	1	0.739	0.834	27.419	0.105	0.105	0.000	0.000	0.000
209	A	208	GLU	-1	-0.932	-0.944	33.586	-0.083	-0.083	0.000	0.000	0.000
210	A	209	TYR	0	-0.067	-0.049	34.649	0.003	0.003	0.000	0.000	0.000
211	A	210	ALA	0	-0.033	-0.026	38.391	0.002	0.002	0.000	0.000	0.000
212	A	211	TYR	0	0.028	0.018	36.034	0.003	0.003	0.000	0.000	0.000
213	A	212	LYS	1	0.986	1.004	34.478	0.065	0.065	0.000	0.000	0.000
214	A	213	GLU	-1	-0.949	-0.982	33.537	-0.070	-0.070	0.000	0.000	0.000
215	A	214	HIS	0	-0.055	-0.014	33.470	-0.005	-0.005	0.000	0.000	0.000
216	A	215	THR	0	-0.006	-0.021	28.583	-0.001	-0.001	0.000	0.000	0.000
217	A	216	ILE	0	-0.019	0.017	27.750	-0.010	-0.010	0.000	0.000	0.000
218	A	217	MET	0	0.026	0.039	24.404	0.010	0.010	0.000	0.000	0.000
219	A	218	LEU	0	-0.052	-0.041	27.258	-0.002	-0.002	0.000	0.000	0.000
220	A	219	LEU	0	-0.023	-0.022	28.024	0.002	0.002	0.000	0.000	0.000
221	A	220	GLN	0	0.065	0.032	23.647	-0.002	-0.002	0.000	0.000	0.000
222	A	221	ILE	0	-0.047	-0.028	27.186	0.002	0.002	0.000	0.000	0.000
223	A	222	ASP	-1	-0.722	-0.866	25.438	-0.065	-0.065	0.000	0.000	0.000
224	A	223	SER	0	-0.005	-0.016	28.121	0.008	0.008	0.000	0.000	0.000
225	A	224	ASP	-1	-0.842	-0.932	26.881	-0.026	-0.026	0.000	0.000	0.000
226	A	225	ASP	-1	-0.890	-0.955	29.112	-0.014	-0.014	0.000	0.000	0.000
227	A	226	ASP	-1	-0.983	-0.968	26.886	0.002	0.002	0.000	0.000	0.000
228	A	227	ILE	0	-0.132	-0.096	29.863	0.004	0.004	0.000	0.000	0.000
229	A	228	ASP	-1	-0.834	-0.880	32.319	-0.008	-0.008	0.000	0.000	0.000
230	A	229	SER	0	-0.037	-0.018	31.183	-0.001	-0.001	0.000	0.000	0.000
231	A	230	MET	0	0.021	0.006	32.413	-0.002	-0.002	0.000	0.000	0.000
232	A	231	TRP	0	-0.004	-0.003	32.308	0.001	0.001	0.000	0.000	0.000
233	A	232	GLY	0	0.018	0.006	34.904	-0.003	-0.003	0.000	0.000	0.000
234	A	233	ASP	-1	-0.950	-0.996	35.213	-0.031	-0.031	0.000	0.000	0.000
235	A	234	VAL	0	0.009	-0.024	29.658	-0.003	-0.003	0.000	0.000	0.000
236	A	235	GLY	0	0.017	0.012	30.740	-0.005	-0.005	0.000	0.000	0.000
237	A	236	ILE	0	-0.066	-0.006	26.093	0.000	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.019	0.014	30.459	0.000	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.018	-0.039	27.878	0.000	0.000	0.000	0.000	0.000
240	A	239	PHE	0	0.006	0.008	30.824	0.004	0.004	0.000	0.000	0.000
241	A	240	PHE	0	-0.002	-0.003	28.076	-0.006	-0.006	0.000	0.000	0.000
242	A	241	ILE	0	-0.003	-0.001	31.757	0.006	0.006	0.000	0.000	0.000
243	A	242	THR	0	0.042	0.031	32.528	-0.006	-0.006	0.000	0.000	0.000
244	A	243	PRO	0	0.033	-0.007	31.023	0.003	0.003	0.000	0.000	0.000
245	A	244	GLU	-1	-0.887	-0.948	33.225	-0.051	-0.051	0.000	0.000	0.000
246	A	245	ASP	-1	-0.847	-0.939	36.884	-0.048	-0.048	0.000	0.000	0.000
247	A	246	LEU	0	0.008	0.017	30.342	0.003	0.003	0.000	0.000	0.000
248	A	247	ARG	1	0.856	0.940	34.825	0.055	0.055	0.000	0.000	0.000
249	A	248	LYS	1	0.807	0.902	35.848	0.049	0.049	0.000	0.000	0.000
250	A	249	LYS	1	0.892	0.962	36.212	0.043	0.043	0.000	0.000	0.000
251	A	250	ASP	-1	-0.880	-0.915	38.276	-0.037	-0.037	0.000	0.000	0.000
252	A	251	PHE	0	0.012	-0.025	34.374	-0.003	-0.003	0.000	0.000	0.000
253	A	252	SER	0	-0.059	-0.046	39.330	0.000	0.000	0.000	0.000	0.000
254	A	253	ASN	0	0.000	0.002	39.579	0.002	0.002	0.000	0.000	0.000
255	A	254	VAL	0	-0.022	-0.004	35.327	-0.003	-0.003	0.000	0.000	0.000
256	A	255	LEU	0	-0.001	0.005	34.294	0.002	0.002	0.000	0.000	0.000
257	A	256	TYR	0	-0.062	-0.041	35.009	-0.004	-0.004	0.000	0.000	0.000
258	A	257	ASN	0	0.050	-0.001	33.053	0.005	0.005	0.000	0.000	0.000
259	A	258	TRP	0	-0.002	-0.012	33.627	-0.001	-0.001	0.000	0.000	0.000
260	A	259	ASP	-1	-0.825	-0.873	32.079	-0.066	-0.066	0.000	0.000	0.000
261	A	260	CYS	0	0.004	0.000	33.179	0.001	0.001	0.000	0.000	0.000
262	A	261	SER	-1	-0.884	-0.904	32.038	-0.044	-0.044	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )