FMO DATABASE

FMODB ID: 14J9Z

Calculation Name: 4TW1-B-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TW1

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

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	286
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3862040.997931
FMO2-HF: Nuclear repulsion	3748630.960936
FMO2-HF: Total energy	-113410.036995
FMO2-MP2: Total energy	-113750.469375

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(B:34:ACE )

Summations of interaction energy for fragment #1(B:34: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.
-0.343	1.029	0.001	-0.673	-0.7	-0.001

Interaction energy analysis for fragmet #1(B:34:ACE )

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 : -0.014

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	B	36	ALA	0	-0.027	0.005	3.601	0.334	1.706	0.001	-0.673	-0.700	-0.001
4	B	37	PRO	0	0.000	0.007	5.675	-0.098	-0.098	0.000	0.000	0.000	0.000
5	B	38	ASP	-1	-0.877	-0.954	8.424	-0.397	-0.397	0.000	0.000	0.000	0.000
6	B	39	ASP	-1	-0.915	-0.950	9.937	-0.002	-0.002	0.000	0.000	0.000	0.000
7	B	40	ILE	0	-0.015	-0.026	12.905	-0.025	-0.025	0.000	0.000	0.000	0.000
8	B	41	GLY	0	-0.036	-0.026	16.247	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	42	LYS	1	0.885	0.969	10.362	0.270	0.270	0.000	0.000	0.000	0.000
10	B	43	ASN	0	0.002	0.000	12.259	0.022	0.022	0.000	0.000	0.000	0.000
11	B	44	GLY	0	0.062	0.033	16.440	0.014	0.014	0.000	0.000	0.000	0.000
12	B	45	LYS	1	0.898	0.938	19.968	0.123	0.123	0.000	0.000	0.000	0.000
13	B	46	ILE	0	0.039	0.048	20.732	0.008	0.008	0.000	0.000	0.000	0.000
14	B	47	THR	0	-0.057	-0.024	24.439	0.005	0.005	0.000	0.000	0.000	0.000
15	B	48	LYS	1	0.965	0.998	27.908	0.038	0.038	0.000	0.000	0.000	0.000
16	B	49	ARG	1	0.893	0.944	29.229	0.047	0.047	0.000	0.000	0.000	0.000
17	B	50	THR	0	-0.020	-0.015	31.150	0.000	0.000	0.000	0.000	0.000	0.000
18	B	51	GLU	-1	-0.879	-0.931	33.485	-0.020	-0.020	0.000	0.000	0.000	0.000
19	B	52	THR	0	-0.007	-0.008	35.220	0.001	0.001	0.000	0.000	0.000	0.000
20	B	53	VAL	0	-0.014	0.003	37.684	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	54	TYR	0	-0.036	-0.059	39.744	0.001	0.001	0.000	0.000	0.000	0.000
22	B	55	ASP	-1	-0.764	-0.824	42.236	0.003	0.003	0.000	0.000	0.000	0.000
23	B	56	GLU	-1	-0.894	-0.951	44.625	0.003	0.003	0.000	0.000	0.000	0.000
24	B	57	LYS	1	0.897	0.971	47.698	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	58	THR	0	-0.061	-0.062	44.218	0.001	0.001	0.000	0.000	0.000	0.000
26	B	59	ASN	0	-0.028	0.002	44.602	0.001	0.001	0.000	0.000	0.000	0.000
27	B	60	ILE	0	-0.024	-0.023	38.747	0.002	0.002	0.000	0.000	0.000	0.000
28	B	61	LEU	0	0.015	0.016	37.347	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	62	GLN	0	0.019	0.039	35.439	0.000	0.000	0.000	0.000	0.000	0.000
30	B	63	ASN	0	0.042	0.020	32.884	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	64	LEU	0	-0.015	-0.009	31.128	0.001	0.001	0.000	0.000	0.000	0.000
32	B	65	GLN	0	-0.074	-0.048	25.985	0.002	0.002	0.000	0.000	0.000	0.000
33	B	66	PHE	0	-0.018	-0.009	28.181	0.002	0.002	0.000	0.000	0.000	0.000
34	B	67	ASP	-1	-0.800	-0.913	23.877	-0.057	-0.057	0.000	0.000	0.000	0.000
35	B	68	PHE	0	-0.039	-0.023	25.084	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	69	ILE	0	0.030	0.003	20.195	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	70	ASP	-1	-0.902	-0.959	23.634	-0.090	-0.090	0.000	0.000	0.000	0.000
38	B	71	ASP	-1	-0.790	-0.915	18.113	-0.223	-0.223	0.000	0.000	0.000	0.000
39	B	72	PRO	0	-0.050	-0.022	20.113	0.006	0.006	0.000	0.000	0.000	0.000
40	B	73	THR	0	-0.067	-0.023	17.114	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	74	TYR	0	0.016	-0.005	19.776	0.010	0.010	0.000	0.000	0.000	0.000
42	B	75	ASP	-1	-0.843	-0.931	21.368	-0.088	-0.088	0.000	0.000	0.000	0.000
43	B	76	LYS	1	0.772	0.902	23.959	0.078	0.078	0.000	0.000	0.000	0.000
44	B	77	ASN	0	-0.025	-0.011	24.708	-0.014	-0.014	0.000	0.000	0.000	0.000
45	B	78	VAL	0	0.056	0.033	20.630	0.007	0.007	0.000	0.000	0.000	0.000
46	B	79	LEU	0	-0.064	-0.032	23.702	0.003	0.003	0.000	0.000	0.000	0.000
47	B	80	LEU	0	0.019	0.025	19.800	0.006	0.006	0.000	0.000	0.000	0.000
48	B	81	VAL	0	-0.005	0.000	23.699	0.001	0.001	0.000	0.000	0.000	0.000
49	B	82	LYS	1	0.938	0.958	23.355	0.033	0.033	0.000	0.000	0.000	0.000
50	B	83	LYS	1	0.858	0.942	26.489	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	84	GLN	0	0.049	0.016	27.806	0.000	0.000	0.000	0.000	0.000	0.000
52	B	85	GLY	0	-0.010	0.002	30.641	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	86	SER	0	-0.048	-0.039	33.741	0.004	0.004	0.000	0.000	0.000	0.000
54	B	87	ILE	0	0.016	0.022	35.176	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	88	HIS	0	0.046	0.021	37.988	0.004	0.004	0.000	0.000	0.000	0.000
56	B	89	SER	0	0.016	-0.001	40.603	0.000	0.000	0.000	0.000	0.000	0.000
57	B	90	ASN	0	-0.023	-0.005	41.871	0.000	0.000	0.000	0.000	0.000	0.000
58	B	91	LEU	0	0.028	0.037	44.994	0.000	0.000	0.000	0.000	0.000	0.000
59	B	92	LYS	1	0.936	0.958	46.588	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	93	PHE	0	0.023	0.010	49.636	0.001	0.001	0.000	0.000	0.000	0.000
61	B	94	GLU	-1	-0.921	-0.972	52.995	0.012	0.012	0.000	0.000	0.000	0.000
62	B	95	SER	0	-0.019	-0.021	56.235	0.001	0.001	0.000	0.000	0.000	0.000
63	B	96	HIS	1	0.806	0.883	56.985	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	97	LYS	1	0.987	0.983	60.811	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	98	GLU	-1	-0.822	-0.874	61.083	0.011	0.011	0.000	0.000	0.000	0.000
66	B	99	GLU	-1	-0.890	-0.958	58.626	0.015	0.015	0.000	0.000	0.000	0.000
67	B	100	LYS	1	0.945	0.956	62.304	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	101	ASN	0	-0.039	-0.020	56.597	0.000	0.000	0.000	0.000	0.000	0.000
69	B	102	SER	0	0.083	0.042	58.668	0.000	0.000	0.000	0.000	0.000	0.000
70	B	103	ASN	0	-0.011	0.006	56.747	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	104	TRP	0	0.005	0.008	53.791	0.001	0.001	0.000	0.000	0.000	0.000
72	B	105	LEU	0	-0.011	0.002	47.349	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	106	LYS	1	0.919	0.971	48.357	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	107	TYR	0	0.008	-0.006	40.838	0.000	0.000	0.000	0.000	0.000	0.000
75	B	108	PRO	0	0.014	0.009	39.829	0.000	0.000	0.000	0.000	0.000	0.000
76	B	109	SER	0	-0.028	-0.027	40.113	0.002	0.002	0.000	0.000	0.000	0.000
77	B	110	GLU	-1	-0.751	-0.856	36.890	0.033	0.033	0.000	0.000	0.000	0.000
78	B	111	TYR	0	-0.036	-0.004	34.335	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	112	HIS	1	0.794	0.865	33.834	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	113	VAL	0	-0.008	-0.002	30.744	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	114	ASP	-1	-0.865	-0.928	31.672	0.015	0.015	0.000	0.000	0.000	0.000
82	B	115	PHE	0	0.048	0.022	29.297	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	116	GLN	0	-0.019	0.010	31.333	0.003	0.003	0.000	0.000	0.000	0.000
84	B	117	VAL	0	0.026	0.011	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	118	LYS	1	0.927	0.956	32.882	0.009	0.009	0.000	0.000	0.000	0.000
86	B	119	ARG	1	0.905	0.951	36.551	0.007	0.007	0.000	0.000	0.000	0.000
87	B	120	ASN	0	0.053	-0.003	34.425	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	121	ARG	1	0.964	0.985	32.757	0.011	0.011	0.000	0.000	0.000	0.000
89	B	122	LYS	1	0.899	0.967	31.286	0.036	0.036	0.000	0.000	0.000	0.000
90	B	123	THR	0	-0.025	-0.011	28.890	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	124	GLU	-1	-0.945	-0.960	25.767	-0.029	-0.029	0.000	0.000	0.000	0.000
92	B	125	ILE	0	-0.023	-0.023	23.950	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	126	LEU	0	-0.054	-0.012	19.644	0.003	0.003	0.000	0.000	0.000	0.000
94	B	127	ASP	-1	-0.736	-0.870	17.229	0.048	0.048	0.000	0.000	0.000	0.000
95	B	128	GLN	0	0.006	-0.004	20.508	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	129	LEU	0	-0.048	-0.010	16.696	0.017	0.017	0.000	0.000	0.000	0.000
97	B	130	PRO	0	0.064	0.024	20.286	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	131	LYS	1	0.867	0.925	16.401	-0.082	-0.082	0.000	0.000	0.000	0.000
99	B	132	ASN	0	-0.008	-0.009	21.238	0.001	0.001	0.000	0.000	0.000	0.000
100	B	133	LYS	1	0.942	0.967	16.174	-0.199	-0.199	0.000	0.000	0.000	0.000
101	B	134	ILE	0	0.042	0.032	19.217	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	135	SER	0	0.006	0.011	21.760	0.011	0.011	0.000	0.000	0.000	0.000
103	B	136	THR	0	0.018	-0.009	21.544	0.012	0.012	0.000	0.000	0.000	0.000
104	B	137	ALA	0	-0.046	-0.011	23.981	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	138	LYS	1	0.954	0.980	24.803	-0.128	-0.128	0.000	0.000	0.000	0.000
106	B	139	VAL	0	-0.012	-0.012	26.528	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	140	ASP	-1	-0.907	-0.945	28.869	0.117	0.117	0.000	0.000	0.000	0.000
108	B	141	SER	0	-0.009	-0.019	31.661	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	142	THR	0	0.006	0.006	34.296	0.002	0.002	0.000	0.000	0.000	0.000
110	B	143	PHE	0	-0.018	-0.012	37.212	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	144	SER	0	-0.012	-0.004	40.220	0.001	0.001	0.000	0.000	0.000	0.000
112	B	145	TYR	0	-0.020	-0.019	43.110	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	146	SER	0	-0.013	0.008	46.533	0.000	0.000	0.000	0.000	0.000	0.000
114	B	147	SER	0	0.025	0.001	49.521	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	148	GLY	0	0.017	0.015	52.910	0.000	0.000	0.000	0.000	0.000	0.000
116	B	149	GLY	0	0.000	-0.016	55.679	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	150	LYS	1	0.929	0.953	59.153	-0.023	-0.023	0.000	0.000	0.000	0.000
118	B	151	NME	0	0.047	0.054	59.290	0.000	0.000	0.000	0.000	0.000	0.000
119	B	157	ACE	0	-0.006	-0.014	66.928	0.000	0.000	0.000	0.000	0.000	0.000
120	B	158	GLY	0	0.033	0.014	63.879	0.000	0.000	0.000	0.000	0.000	0.000
121	B	159	ARG	1	0.939	0.959	59.220	-0.028	-0.028	0.000	0.000	0.000	0.000
122	B	160	THR	0	0.029	0.038	55.714	0.000	0.000	0.000	0.000	0.000	0.000
123	B	161	SER	0	0.012	-0.002	53.998	0.001	0.001	0.000	0.000	0.000	0.000
124	B	162	SER	0	-0.010	-0.015	50.213	0.000	0.000	0.000	0.000	0.000	0.000
125	B	163	ASN	0	-0.005	-0.009	46.678	0.000	0.000	0.000	0.000	0.000	0.000
126	B	164	SER	0	0.025	0.036	44.275	0.000	0.000	0.000	0.000	0.000	0.000
127	B	165	TYR	0	0.032	0.010	36.682	0.002	0.002	0.000	0.000	0.000	0.000
128	B	166	SER	0	-0.018	-0.011	39.128	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	167	LYS	1	0.970	0.991	32.483	-0.085	-0.085	0.000	0.000	0.000	0.000
130	B	168	THR	0	0.023	0.017	33.053	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	169	ILE	0	-0.009	-0.004	30.312	0.007	0.007	0.000	0.000	0.000	0.000
132	B	170	SER	0	-0.043	-0.019	29.054	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	171	TYR	0	0.057	0.020	26.830	0.012	0.012	0.000	0.000	0.000	0.000
134	B	172	ASN	0	-0.014	-0.007	24.819	-0.013	-0.013	0.000	0.000	0.000	0.000
135	B	173	GLN	0	0.011	0.013	27.639	0.003	0.003	0.000	0.000	0.000	0.000
136	B	174	GLN	0	-0.041	-0.038	27.036	0.003	0.003	0.000	0.000	0.000	0.000
137	B	175	ASN	0	-0.003	0.006	31.462	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	176	TYR	0	-0.019	-0.022	32.234	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	177	ASP	-1	-0.802	-0.861	29.530	0.069	0.069	0.000	0.000	0.000	0.000
140	B	178	THR	0	-0.044	-0.032	26.291	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	179	ILE	0	-0.002	-0.005	26.533	0.007	0.007	0.000	0.000	0.000	0.000
142	B	180	ALA	0	0.017	0.017	24.674	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	181	SER	0	0.015	-0.005	26.620	0.006	0.006	0.000	0.000	0.000	0.000
144	B	182	GLY	0	-0.010	-0.013	27.732	0.000	0.000	0.000	0.000	0.000	0.000
145	B	183	LYS	1	0.813	0.891	28.759	-0.031	-0.031	0.000	0.000	0.000	0.000
146	B	184	ASN	0	-0.002	0.022	26.162	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	185	ASN	0	0.021	0.021	27.737	0.002	0.002	0.000	0.000	0.000	0.000
148	B	186	ASN	0	0.033	0.007	26.523	0.003	0.003	0.000	0.000	0.000	0.000
149	B	187	TRP	0	0.015	0.004	27.513	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	188	HIS	0	-0.024	0.002	29.959	0.001	0.001	0.000	0.000	0.000	0.000
151	B	189	VAL	0	0.023	0.010	25.820	0.003	0.003	0.000	0.000	0.000	0.000
152	B	190	HIS	0	0.021	0.004	28.768	0.000	0.000	0.000	0.000	0.000	0.000
153	B	191	TRP	0	0.001	-0.009	24.159	0.002	0.002	0.000	0.000	0.000	0.000
154	B	192	SER	0	0.005	0.003	29.542	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	193	VAL	0	-0.009	-0.005	30.001	0.005	0.005	0.000	0.000	0.000	0.000
156	B	194	ILE	0	0.007	0.012	32.305	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	195	ALA	0	-0.026	-0.012	34.155	0.004	0.004	0.000	0.000	0.000	0.000
158	B	196	ASN	0	-0.033	-0.045	33.454	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	197	ASP	-1	-0.802	-0.892	35.583	0.050	0.050	0.000	0.000	0.000	0.000
160	B	198	LEU	0	-0.046	-0.023	36.697	0.001	0.001	0.000	0.000	0.000	0.000
161	B	199	LYS	1	0.985	0.993	36.661	-0.047	-0.047	0.000	0.000	0.000	0.000
162	B	200	TYR	0	0.017	-0.011	39.640	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	201	GLY	0	-0.026	-0.012	41.886	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	202	GLY	0	-0.007	-0.009	41.740	0.002	0.002	0.000	0.000	0.000	0.000
165	B	203	GLU	-1	-0.887	-0.938	43.649	0.031	0.031	0.000	0.000	0.000	0.000
166	B	204	VAL	0	0.025	-0.009	38.248	0.000	0.000	0.000	0.000	0.000	0.000
167	B	205	LYS	1	0.919	0.973	41.599	-0.034	-0.034	0.000	0.000	0.000	0.000
168	B	206	ASN	0	0.100	0.050	38.619	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	207	ARG	1	0.759	0.857	39.107	-0.035	-0.035	0.000	0.000	0.000	0.000
170	B	208	ASN	0	-0.131	-0.075	39.756	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	209	ASP	-1	-0.822	-0.911	43.610	0.033	0.033	0.000	0.000	0.000	0.000
172	B	210	GLU	-1	-0.909	-0.947	45.992	0.025	0.025	0.000	0.000	0.000	0.000
173	B	211	LEU	0	-0.067	-0.044	48.848	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	212	LEU	0	-0.010	0.019	43.066	0.000	0.000	0.000	0.000	0.000	0.000
175	B	213	PHE	0	-0.033	-0.033	42.325	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	214	TYR	0	0.034	0.045	47.559	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	215	ARG	1	0.933	0.978	50.620	-0.019	-0.019	0.000	0.000	0.000	0.000
178	B	216	ASN	0	0.054	0.036	53.249	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	217	THR	0	-0.062	-0.030	55.752	0.000	0.000	0.000	0.000	0.000	0.000
180	B	218	ARG	1	0.890	0.928	58.555	-0.020	-0.020	0.000	0.000	0.000	0.000
181	B	219	ILE	0	0.044	0.012	61.014	0.000	0.000	0.000	0.000	0.000	0.000
182	B	220	ALA	0	0.007	0.028	59.366	0.000	0.000	0.000	0.000	0.000	0.000
183	B	221	THR	0	0.010	-0.018	61.242	0.000	0.000	0.000	0.000	0.000	0.000
184	B	222	VAL	0	0.047	0.047	61.842	0.000	0.000	0.000	0.000	0.000	0.000
185	B	223	GLU	-1	-0.869	-0.925	62.548	0.012	0.012	0.000	0.000	0.000	0.000
186	B	224	ASN	0	-0.017	-0.033	58.024	0.000	0.000	0.000	0.000	0.000	0.000
187	B	225	PRO	0	0.064	0.049	55.717	0.001	0.001	0.000	0.000	0.000	0.000
188	B	226	GLU	-1	-0.859	-0.930	52.743	0.017	0.017	0.000	0.000	0.000	0.000
189	B	227	LEU	0	-0.047	-0.018	54.358	0.001	0.001	0.000	0.000	0.000	0.000
190	B	228	SER	0	-0.028	-0.028	55.828	0.000	0.000	0.000	0.000	0.000	0.000
191	B	229	PHE	0	-0.045	-0.012	50.300	0.001	0.001	0.000	0.000	0.000	0.000
192	B	230	ALA	0	-0.051	-0.028	48.366	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	231	SER	0	0.007	-0.005	49.456	0.000	0.000	0.000	0.000	0.000	0.000
194	B	232	LYS	1	0.942	0.950	46.949	-0.015	-0.015	0.000	0.000	0.000	0.000
195	B	233	TYR	0	-0.038	-0.033	45.733	0.000	0.000	0.000	0.000	0.000	0.000
196	B	234	ARG	1	0.849	0.938	44.093	-0.028	-0.028	0.000	0.000	0.000	0.000
197	B	235	TYR	0	-0.029	-0.004	42.582	0.002	0.002	0.000	0.000	0.000	0.000
198	B	236	PRO	0	0.034	0.010	37.204	0.000	0.000	0.000	0.000	0.000	0.000
199	B	237	ALA	0	0.045	0.035	35.829	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	238	LEU	0	0.051	0.031	32.895	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	239	VAL	0	0.004	0.021	36.890	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	240	ARG	1	0.910	0.965	40.380	-0.022	-0.022	0.000	0.000	0.000	0.000
203	B	241	SER	0	-0.025	-0.050	39.418	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	242	GLY	0	-0.011	0.006	38.518	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	243	PHE	0	0.011	0.014	29.849	0.002	0.002	0.000	0.000	0.000	0.000
206	B	244	ASN	0	0.011	0.019	32.103	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	245	PRO	0	-0.043	-0.009	29.696	0.004	0.004	0.000	0.000	0.000	0.000
208	B	246	GLU	-1	-0.892	-0.963	24.197	0.010	0.010	0.000	0.000	0.000	0.000
209	B	247	PHE	0	-0.030	-0.006	24.682	0.007	0.007	0.000	0.000	0.000	0.000
210	B	248	LEU	0	0.015	0.006	20.068	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	249	THR	0	-0.036	-0.017	22.784	0.007	0.007	0.000	0.000	0.000	0.000
212	B	250	TYR	0	0.016	0.021	17.717	-0.013	-0.013	0.000	0.000	0.000	0.000
213	B	251	LEU	0	-0.044	-0.022	22.164	0.006	0.006	0.000	0.000	0.000	0.000
214	B	252	SER	0	0.011	0.022	23.293	-0.012	-0.012	0.000	0.000	0.000	0.000
215	B	253	ASN	0	0.034	-0.029	24.884	0.005	0.005	0.000	0.000	0.000	0.000
216	B	254	GLU	-1	-0.830	-0.931	28.294	-0.053	-0.053	0.000	0.000	0.000	0.000
217	B	255	LYS	1	0.909	0.972	26.249	0.100	0.100	0.000	0.000	0.000	0.000
218	B	256	SER	0	-0.028	-0.002	31.115	0.003	0.003	0.000	0.000	0.000	0.000
219	B	257	ASN	0	-0.035	-0.006	33.102	0.005	0.005	0.000	0.000	0.000	0.000
220	B	258	GLU	-1	-0.780	-0.895	34.503	-0.044	-0.044	0.000	0.000	0.000	0.000
221	B	259	LYS	1	0.930	0.968	36.007	0.028	0.028	0.000	0.000	0.000	0.000
222	B	260	THR	0	-0.075	-0.021	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	261	GLN	0	0.032	0.024	35.248	0.002	0.002	0.000	0.000	0.000	0.000
224	B	262	PHE	0	0.016	-0.005	30.133	0.000	0.000	0.000	0.000	0.000	0.000
225	B	263	GLU	-1	-0.919	-0.971	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	264	VAL	0	-0.001	0.010	32.966	0.002	0.002	0.000	0.000	0.000	0.000
227	B	265	THR	0	0.010	-0.002	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	266	TYR	0	-0.035	-0.015	32.770	0.002	0.002	0.000	0.000	0.000	0.000
229	B	267	THR	0	-0.016	-0.025	37.020	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	268	ARG	1	0.742	0.892	38.117	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	269	ASN	0	0.016	-0.021	40.178	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	270	GLN	0	0.027	0.001	41.909	0.000	0.000	0.000	0.000	0.000	0.000
233	B	271	ASP	-1	-0.741	-0.841	43.991	0.027	0.027	0.000	0.000	0.000	0.000
234	B	272	ILE	0	-0.026	-0.024	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	273	LEU	0	0.008	0.020	46.670	0.000	0.000	0.000	0.000	0.000	0.000
236	B	274	LYS	1	0.860	0.941	50.715	-0.017	-0.017	0.000	0.000	0.000	0.000
237	B	275	ASN	0	0.040	0.002	52.719	0.001	0.001	0.000	0.000	0.000	0.000
238	B	276	ARG	1	0.894	0.954	56.586	-0.017	-0.017	0.000	0.000	0.000	0.000
239	B	277	PRO	0	-0.042	-0.016	60.249	0.000	0.000	0.000	0.000	0.000	0.000
240	B	278	GLY	0	-0.006	-0.010	61.863	0.000	0.000	0.000	0.000	0.000	0.000
241	B	279	ILE	0	-0.007	-0.013	63.810	0.001	0.001	0.000	0.000	0.000	0.000
242	B	280	HIS	0	0.012	0.020	64.604	0.001	0.001	0.000	0.000	0.000	0.000
243	B	281	TYR	0	0.008	0.001	56.187	0.000	0.000	0.000	0.000	0.000	0.000
244	B	282	ALA	0	0.013	-0.011	60.098	0.000	0.000	0.000	0.000	0.000	0.000
245	B	283	PRO	0	-0.012	0.020	56.003	0.000	0.000	0.000	0.000	0.000	0.000
246	B	284	PRO	0	0.025	0.006	52.429	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	285	ILE	0	0.015	0.012	53.491	0.000	0.000	0.000	0.000	0.000	0.000
248	B	286	LEU	0	0.005	0.009	45.594	0.000	0.000	0.000	0.000	0.000	0.000
249	B	287	GLU	-1	-0.950	-0.991	49.626	0.017	0.017	0.000	0.000	0.000	0.000
250	B	288	LYS	1	0.919	0.959	41.279	-0.033	-0.033	0.000	0.000	0.000	0.000
251	B	289	ASN	0	-0.078	-0.043	40.903	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	290	LYS	1	0.944	0.987	44.839	-0.017	-0.017	0.000	0.000	0.000	0.000
253	B	291	ASP	-1	-0.788	-0.890	47.053	0.012	0.012	0.000	0.000	0.000	0.000
254	B	292	GLY	0	-0.014	-0.027	44.465	0.002	0.002	0.000	0.000	0.000	0.000
255	B	293	GLN	0	-0.021	0.011	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	294	ARG	1	0.880	0.927	41.309	-0.007	-0.007	0.000	0.000	0.000	0.000
257	B	295	LEU	0	-0.004	0.000	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	296	ILE	0	-0.013	-0.006	39.475	0.001	0.001	0.000	0.000	0.000	0.000
259	B	297	VAL	0	0.000	-0.008	38.137	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	298	THR	0	-0.015	-0.008	37.848	0.000	0.000	0.000	0.000	0.000	0.000
261	B	299	TYR	0	0.008	-0.025	35.062	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	300	GLU	-1	-0.917	-0.973	36.568	-0.022	-0.022	0.000	0.000	0.000	0.000
263	B	301	VAL	0	-0.010	0.010	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	302	ASP	-1	-0.840	-0.919	35.138	-0.038	-0.038	0.000	0.000	0.000	0.000
265	B	303	TRP	0	0.003	-0.023	27.716	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	304	LYS	1	0.922	0.967	32.358	0.048	0.048	0.000	0.000	0.000	0.000
267	B	305	ASN	0	-0.072	-0.052	34.412	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	306	LYS	1	0.868	0.959	28.878	0.071	0.071	0.000	0.000	0.000	0.000
269	B	307	THR	0	-0.025	-0.006	33.274	0.002	0.002	0.000	0.000	0.000	0.000
270	B	308	VAL	0	0.012	-0.015	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	309	LYS	1	0.962	0.997	35.976	0.022	0.022	0.000	0.000	0.000	0.000
272	B	310	VAL	0	0.003	0.006	38.618	0.001	0.001	0.000	0.000	0.000	0.000
273	B	311	VAL	0	-0.080	-0.060	40.416	0.000	0.000	0.000	0.000	0.000	0.000
274	B	312	ASP	-1	-0.893	-0.945	42.032	-0.005	-0.005	0.000	0.000	0.000	0.000
275	B	313	LYS	1	0.974	1.010	42.103	0.006	0.006	0.000	0.000	0.000	0.000
276	B	314	TYR	0	-0.005	0.002	43.633	0.000	0.000	0.000	0.000	0.000	0.000
277	B	315	SER	0	-0.028	-0.062	44.073	0.001	0.001	0.000	0.000	0.000	0.000
278	B	316	ASP	-1	-0.826	-0.940	46.079	0.006	0.006	0.000	0.000	0.000	0.000
279	B	317	ASP	-1	-0.857	-0.910	46.464	0.011	0.011	0.000	0.000	0.000	0.000
280	B	318	ASN	0	-0.019	-0.022	48.867	0.000	0.000	0.000	0.000	0.000	0.000
281	B	319	LYS	1	0.799	0.920	45.258	-0.009	-0.009	0.000	0.000	0.000	0.000
282	B	320	PRO	0	-0.024	-0.012	43.957	0.000	0.000	0.000	0.000	0.000	0.000
283	B	321	TYR	0	0.056	0.033	36.040	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	322	LYS	1	0.879	0.928	40.933	-0.019	-0.019	0.000	0.000	0.000	0.000
285	B	323	GLU	-1	-0.833	-0.898	35.524	0.031	0.031	0.000	0.000	0.000	0.000
286	B	324	NME	0	0.034	0.038	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:ACE )