FMO DATABASE

FMODB ID: K9L63

Calculation Name: 3UC4-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UC4

Chain ID: B

ChEMBL ID:

UniProt ID: Q940H6

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptHSide
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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3966996.134397
FMO2-HF: Nuclear repulsion	3853919.777721
FMO2-HF: Total energy	-113076.356676
FMO2-MP2: Total energy	-113403.679935

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:12:LEU)

Summations of interaction energy for fragment #1(B:12:LEU)

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.
-8.418	0.348	3.918	-3.747	-8.937	-0.009

Interaction energy analysis for fragmet #1(B:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.013

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	14	ILE	0	0.019	0.006	3.540	-1.832	0.440	0.007	-1.207	-1.073	0.005
4	B	15	MET	0	-0.017	0.001	6.182	0.157	0.157	0.000	0.000	0.000	0.000
5	B	16	HIS	0	0.024	0.003	7.055	0.018	0.018	0.000	0.000	0.000	0.000
6	B	17	ASP	-1	-0.817	-0.895	10.223	-0.262	-0.262	0.000	0.000	0.000	0.000
7	B	18	SER	0	-0.071	-0.075	11.696	0.028	0.028	0.000	0.000	0.000	0.000
8	B	19	ASP	-1	-0.915	-0.938	13.374	-0.203	-0.203	0.000	0.000	0.000	0.000
9	B	20	ARG	1	0.789	0.857	15.139	0.152	0.152	0.000	0.000	0.000	0.000
10	B	21	TYR	0	-0.078	-0.083	11.584	0.052	0.052	0.000	0.000	0.000	0.000
11	B	22	GLU	-1	-0.797	-0.835	12.622	-0.259	-0.259	0.000	0.000	0.000	0.000
12	B	23	LEU	0	-0.012	-0.025	6.085	0.037	0.037	0.000	0.000	0.000	0.000
13	B	24	VAL	0	-0.029	0.001	9.457	0.022	0.022	0.000	0.000	0.000	0.000
14	B	25	LYS	1	0.905	0.925	7.635	-0.029	-0.029	0.000	0.000	0.000	0.000
15	B	26	ASP	-1	-0.764	-0.835	3.030	-2.303	-1.361	0.146	-0.340	-0.748	-0.002
16	B	27	ILE	0	-0.036	-0.018	4.498	-0.042	0.032	-0.001	-0.006	-0.066	0.000
17	B	28	GLY	0	0.043	-0.001	4.212	0.094	0.280	-0.001	-0.020	-0.165	0.000
18	B	29	SER	0	-0.023	-0.008	6.466	0.017	0.017	0.000	0.000	0.000	0.000
19	B	30	GLY	0	0.068	0.045	9.496	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	31	ASN	0	0.050	0.013	11.875	0.044	0.044	0.000	0.000	0.000	0.000
21	B	32	PHE	0	0.042	0.016	8.355	0.019	0.019	0.000	0.000	0.000	0.000
22	B	33	GLY	0	0.014	0.028	7.639	0.154	0.154	0.000	0.000	0.000	0.000
23	B	34	VAL	0	-0.004	-0.013	2.310	-0.758	-0.276	0.958	-0.250	-1.190	0.000
24	B	35	ALA	0	-0.033	-0.003	3.536	-0.663	0.108	0.048	-0.272	-0.547	-0.001
25	B	36	ARG	1	0.800	0.870	2.467	-0.095	2.094	0.956	-0.814	-2.331	-0.006
26	B	37	LEU	0	-0.015	-0.004	4.020	-0.105	-0.018	0.006	-0.024	-0.069	0.000
27	B	38	MET	0	-0.025	-0.003	7.491	-0.171	-0.171	0.000	0.000	0.000	0.000
28	B	39	ARG	1	0.814	0.880	9.833	0.197	0.197	0.000	0.000	0.000	0.000
29	B	40	ASP	-1	-0.771	-0.872	13.614	-0.093	-0.093	0.000	0.000	0.000	0.000
30	B	41	LYN	0	-0.017	0.007	15.643	0.028	0.028	0.000	0.000	0.000	0.000
31	B	42	GLN	0	-0.084	-0.041	18.299	0.002	0.002	0.000	0.000	0.000	0.000
32	B	43	SER	0	-0.009	-0.040	19.667	0.006	0.006	0.000	0.000	0.000	0.000
33	B	44	ASN	0	-0.076	-0.025	18.637	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	45	GLU	-1	-0.790	-0.850	16.549	0.002	0.002	0.000	0.000	0.000	0.000
35	B	46	LEU	0	-0.008	-0.008	12.836	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	47	VAL	0	-0.019	-0.016	10.316	0.027	0.027	0.000	0.000	0.000	0.000
37	B	48	ALA	0	-0.020	-0.007	8.140	-0.018	-0.018	0.000	0.000	0.000	0.000
38	B	49	VAL	0	0.008	0.001	5.401	0.024	0.024	0.000	0.000	0.000	0.000
39	B	50	LYS	1	0.840	0.911	4.651	-1.208	-1.023	-0.001	-0.008	-0.177	0.000
40	B	51	TYR	0	0.012	-0.011	2.260	-2.306	-1.051	1.802	-0.789	-2.268	-0.005
41	B	52	ILE	0	-0.018	-0.012	4.811	0.282	0.394	-0.001	-0.003	-0.107	0.000
42	B	53	GLU	-1	-0.867	-0.930	7.551	0.169	0.169	0.000	0.000	0.000	0.000
43	B	54	ARG	1	0.817	0.918	8.822	0.054	0.054	0.000	0.000	0.000	0.000
44	B	55	GLY	0	0.003	0.011	11.542	-0.056	-0.056	0.000	0.000	0.000	0.000
45	B	56	GLU	-1	-0.867	-0.930	14.599	0.378	0.378	0.000	0.000	0.000	0.000
46	B	57	LYS	1	0.800	0.894	10.914	-0.489	-0.489	0.000	0.000	0.000	0.000
47	B	58	ILE	0	-0.015	-0.002	13.186	-0.028	-0.028	0.000	0.000	0.000	0.000
48	B	59	ALA	0	0.049	0.037	15.899	-0.039	-0.039	0.000	0.000	0.000	0.000
49	B	60	ALA	0	0.004	-0.021	18.342	0.000	0.000	0.000	0.000	0.000	0.000
50	B	61	ASN	0	-0.005	-0.021	14.808	-0.041	-0.041	0.000	0.000	0.000	0.000
51	B	62	VAL	0	0.037	0.028	12.683	0.029	0.029	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.942	1.001	15.874	-0.168	-0.168	0.000	0.000	0.000	0.000
53	B	64	ARG	1	0.825	0.863	18.555	-0.257	-0.257	0.000	0.000	0.000	0.000
54	B	65	GLU	-1	-0.787	-0.852	15.669	0.264	0.264	0.000	0.000	0.000	0.000
55	B	66	ILE	0	0.066	0.036	13.843	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	67	ILE	0	-0.032	-0.015	16.987	-0.022	-0.022	0.000	0.000	0.000	0.000
57	B	68	ASN	0	-0.018	-0.022	20.300	-0.031	-0.031	0.000	0.000	0.000	0.000
58	B	69	HIS	0	0.034	0.038	14.594	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	70	ARG	1	0.870	0.935	19.185	-0.093	-0.093	0.000	0.000	0.000	0.000
60	B	71	SER	0	-0.101	-0.069	20.787	-0.018	-0.018	0.000	0.000	0.000	0.000
61	B	72	LEU	0	-0.016	0.014	20.459	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	73	ARG	1	0.946	0.949	20.373	-0.102	-0.102	0.000	0.000	0.000	0.000
63	B	74	HIS	0	0.034	0.027	24.845	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	75	PRO	0	0.032	0.004	23.929	0.010	0.010	0.000	0.000	0.000	0.000
65	B	76	ASN	0	-0.047	-0.039	23.467	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	77	ILE	0	-0.014	0.015	20.350	0.010	0.010	0.000	0.000	0.000	0.000
67	B	78	VAL	0	-0.025	-0.004	14.669	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	79	ARG	1	0.794	0.877	17.831	-0.090	-0.090	0.000	0.000	0.000	0.000
69	B	80	PHE	0	0.022	0.020	14.378	0.005	0.005	0.000	0.000	0.000	0.000
70	B	81	LYS	1	0.788	0.871	14.403	-0.041	-0.041	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.754	-0.845	13.941	-0.064	-0.064	0.000	0.000	0.000	0.000
72	B	83	VAL	0	-0.052	-0.020	12.389	0.046	0.046	0.000	0.000	0.000	0.000
73	B	84	ILE	0	0.013	0.021	11.160	-0.034	-0.034	0.000	0.000	0.000	0.000
74	B	85	LEU	0	0.017	0.005	11.376	0.054	0.054	0.000	0.000	0.000	0.000
75	B	86	THR	0	-0.011	-0.003	8.200	-0.108	-0.108	0.000	0.000	0.000	0.000
76	B	87	PRO	0	0.001	-0.009	11.156	0.052	0.052	0.000	0.000	0.000	0.000
77	B	88	THR	0	-0.003	0.005	7.883	0.026	0.026	0.000	0.000	0.000	0.000
78	B	89	HIS	0	0.000	-0.020	4.838	0.300	0.511	-0.001	-0.014	-0.196	0.000
79	B	90	LEU	0	0.021	0.017	8.385	-0.114	-0.114	0.000	0.000	0.000	0.000
80	B	91	ALA	0	-0.005	-0.005	7.274	0.210	0.210	0.000	0.000	0.000	0.000
81	B	92	ILE	0	0.001	-0.012	7.930	-0.095	-0.095	0.000	0.000	0.000	0.000
82	B	93	VAL	0	0.027	0.021	9.320	0.085	0.085	0.000	0.000	0.000	0.000
83	B	94	MET	0	-0.064	-0.025	10.469	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	95	GLU	-1	-0.709	-0.823	12.416	0.109	0.109	0.000	0.000	0.000	0.000
85	B	96	TYR	0	0.013	0.004	10.788	0.053	0.053	0.000	0.000	0.000	0.000
86	B	97	ALA	0	-0.041	-0.013	13.511	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	98	SER	0	-0.002	-0.026	15.061	0.017	0.017	0.000	0.000	0.000	0.000
88	B	99	GLY	0	0.006	0.008	16.235	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	100	GLY	0	-0.008	0.015	17.150	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	101	GLU	-1	-0.947	-0.992	17.530	0.261	0.261	0.000	0.000	0.000	0.000
91	B	102	LEU	0	-0.023	-0.038	19.970	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	103	PHE	0	0.041	0.007	22.955	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	104	GLU	-1	-0.807	-0.900	19.532	0.159	0.159	0.000	0.000	0.000	0.000
94	B	105	ARG	1	0.844	0.917	23.768	-0.095	-0.095	0.000	0.000	0.000	0.000
95	B	106	ILE	0	-0.028	-0.005	25.855	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	107	CYS	0	-0.066	-0.035	26.531	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	108	ASN	0	-0.033	-0.023	24.515	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	109	ALA	0	-0.033	-0.005	28.657	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	110	GLY	0	-0.023	0.017	31.446	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	111	ARG	1	0.883	0.923	33.126	-0.062	-0.062	0.000	0.000	0.000	0.000
101	B	112	PHE	0	0.010	0.012	28.022	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	113	SER	0	0.016	0.005	34.264	0.000	0.000	0.000	0.000	0.000	0.000
103	B	114	GLU	-1	-0.703	-0.827	36.480	0.059	0.059	0.000	0.000	0.000	0.000
104	B	115	ASP	-1	-0.832	-0.913	37.533	0.054	0.054	0.000	0.000	0.000	0.000
105	B	116	GLU	-1	-0.815	-0.887	30.931	0.075	0.075	0.000	0.000	0.000	0.000
106	B	117	ALA	0	0.025	0.004	32.877	0.005	0.005	0.000	0.000	0.000	0.000
107	B	118	ARG	1	0.803	0.885	33.308	-0.052	-0.052	0.000	0.000	0.000	0.000
108	B	119	PHE	0	0.013	0.023	29.397	0.002	0.002	0.000	0.000	0.000	0.000
109	B	120	PHE	0	-0.005	-0.017	26.783	0.004	0.004	0.000	0.000	0.000	0.000
110	B	121	PHE	0	0.023	0.001	29.776	0.006	0.006	0.000	0.000	0.000	0.000
111	B	122	GLN	0	-0.049	-0.037	31.993	0.004	0.004	0.000	0.000	0.000	0.000
112	B	123	GLN	0	0.067	0.036	27.406	0.007	0.007	0.000	0.000	0.000	0.000
113	B	124	LEU	0	-0.013	0.013	26.336	0.006	0.006	0.000	0.000	0.000	0.000
114	B	125	ILE	0	0.010	0.002	28.530	0.005	0.005	0.000	0.000	0.000	0.000
115	B	126	SER	0	-0.033	-0.017	30.462	0.001	0.001	0.000	0.000	0.000	0.000
116	B	127	GLY	0	0.011	-0.001	26.788	0.000	0.000	0.000	0.000	0.000	0.000
117	B	128	VAL	0	0.062	0.020	27.211	0.006	0.006	0.000	0.000	0.000	0.000
118	B	129	SER	0	-0.010	-0.004	28.576	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	130	TYR	0	-0.020	-0.002	25.476	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	131	CYS	0	-0.034	-0.018	25.100	0.003	0.003	0.000	0.000	0.000	0.000
121	B	132	HIS	0	-0.096	-0.073	27.238	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	133	ALA	0	-0.052	-0.016	30.320	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	134	MET	0	-0.042	0.003	26.517	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	135	GLN	0	-0.034	-0.010	24.975	0.007	0.007	0.000	0.000	0.000	0.000
125	B	136	VAL	0	0.010	0.019	27.113	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	137	CYS	0	-0.045	-0.030	26.486	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	138	HIS	0	-0.065	-0.064	26.251	0.009	0.009	0.000	0.000	0.000	0.000
128	B	139	ARG	1	0.930	0.951	20.282	-0.197	-0.197	0.000	0.000	0.000	0.000
129	B	140	ASP	-1	-0.841	-0.924	17.899	0.336	0.336	0.000	0.000	0.000	0.000
130	B	141	LEU	0	0.016	0.001	20.064	0.015	0.015	0.000	0.000	0.000	0.000
131	B	142	LYS	1	0.815	0.918	15.376	-0.369	-0.369	0.000	0.000	0.000	0.000
132	B	143	LEU	0	-0.003	0.003	20.969	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	144	GLU	-1	-0.860	-0.923	21.121	0.247	0.247	0.000	0.000	0.000	0.000
134	B	145	ASN	0	-0.087	-0.050	18.036	0.008	0.008	0.000	0.000	0.000	0.000
135	B	146	THR	0	-0.049	-0.030	18.904	0.010	0.010	0.000	0.000	0.000	0.000
136	B	147	LEU	0	-0.004	0.001	14.864	0.001	0.001	0.000	0.000	0.000	0.000
137	B	148	LEU	0	0.000	0.016	19.523	-0.017	-0.017	0.000	0.000	0.000	0.000
138	B	149	ASP	-1	-0.834	-0.919	19.035	0.097	0.097	0.000	0.000	0.000	0.000
139	B	150	GLY	0	0.020	0.004	19.917	0.000	0.000	0.000	0.000	0.000	0.000
140	B	151	SER	0	-0.058	-0.031	20.648	-0.012	-0.012	0.000	0.000	0.000	0.000
141	B	152	PRO	0	0.025	0.009	24.025	0.004	0.004	0.000	0.000	0.000	0.000
142	B	153	ALA	0	-0.032	0.000	26.965	0.000	0.000	0.000	0.000	0.000	0.000
143	B	154	PRO	0	0.005	0.005	24.943	0.003	0.003	0.000	0.000	0.000	0.000
144	B	155	ARG	1	0.888	0.948	23.604	-0.080	-0.080	0.000	0.000	0.000	0.000
145	B	156	LEU	0	-0.028	-0.004	22.968	0.010	0.010	0.000	0.000	0.000	0.000
146	B	157	LYS	1	0.776	0.877	19.024	-0.139	-0.139	0.000	0.000	0.000	0.000
147	B	158	ILE	0	0.039	0.021	20.132	0.016	0.016	0.000	0.000	0.000	0.000
148	B	159	CYS	0	-0.033	-0.025	16.038	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	160	ASP	-1	-0.844	-0.908	17.886	0.235	0.235	0.000	0.000	0.000	0.000
150	B	161	PHE	0	-0.009	-0.023	13.042	0.009	0.009	0.000	0.000	0.000	0.000
151	B	162	GLY	0	0.111	0.049	13.819	-0.025	-0.025	0.000	0.000	0.000	0.000
152	B	163	TYR	0	-0.056	-0.036	9.376	0.152	0.152	0.000	0.000	0.000	0.000
153	B	175	SER	0	-0.033	-0.030	13.854	-0.020	-0.020	0.000	0.000	0.000	0.000
154	B	176	THR	0	-0.009	-0.012	15.170	0.029	0.029	0.000	0.000	0.000	0.000
155	B	177	VAL	0	-0.008	0.015	17.472	0.000	0.000	0.000	0.000	0.000	0.000
156	B	178	GLY	0	0.078	0.030	21.300	0.002	0.002	0.000	0.000	0.000	0.000
157	B	179	THR	0	-0.064	-0.041	23.515	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	180	PRO	0	0.023	-0.016	27.280	0.002	0.002	0.000	0.000	0.000	0.000
159	B	181	ALA	0	-0.006	-0.005	29.629	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	182	TYR	0	0.003	-0.021	26.667	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	183	ILE	0	-0.051	-0.012	28.672	0.000	0.000	0.000	0.000	0.000	0.000
162	B	184	ALA	0	0.035	0.029	30.992	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	185	PRO	0	0.044	0.012	34.109	0.003	0.003	0.000	0.000	0.000	0.000
164	B	186	GLU	-1	-0.764	-0.876	35.366	0.112	0.112	0.000	0.000	0.000	0.000
165	B	187	VAL	0	-0.039	-0.018	30.187	0.000	0.000	0.000	0.000	0.000	0.000
166	B	188	LEU	0	-0.040	-0.008	32.787	0.004	0.004	0.000	0.000	0.000	0.000
167	B	189	LEU	0	-0.051	-0.017	34.909	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	190	LYS	1	0.921	0.965	36.358	-0.098	-0.098	0.000	0.000	0.000	0.000
169	B	191	LYS	1	0.895	0.944	32.555	-0.130	-0.130	0.000	0.000	0.000	0.000
170	B	192	GLU	-1	-0.866	-0.919	33.044	0.136	0.136	0.000	0.000	0.000	0.000
171	B	193	TYR	0	-0.024	-0.027	28.918	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	194	ASP	-1	-0.853	-0.926	33.795	0.111	0.111	0.000	0.000	0.000	0.000
173	B	195	GLY	0	0.042	0.009	30.762	0.001	0.001	0.000	0.000	0.000	0.000
174	B	196	LYS	1	0.923	0.970	31.219	-0.105	-0.105	0.000	0.000	0.000	0.000
175	B	197	VAL	0	-0.009	-0.007	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	198	ALA	0	0.031	0.025	31.291	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	199	ASP	-1	-0.787	-0.873	28.200	0.157	0.157	0.000	0.000	0.000	0.000
178	B	200	VAL	0	-0.030	-0.007	30.626	0.000	0.000	0.000	0.000	0.000	0.000
179	B	201	TRP	0	0.019	0.011	32.340	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	202	SER	0	0.016	-0.001	28.322	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	203	CYS	0	-0.032	-0.016	30.110	0.002	0.002	0.000	0.000	0.000	0.000
182	B	204	GLY	0	0.033	0.016	31.184	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	205	VAL	0	-0.039	-0.014	30.062	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	206	THR	0	0.021	0.005	27.369	0.000	0.000	0.000	0.000	0.000	0.000
185	B	207	LEU	0	-0.027	0.006	29.978	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	208	TYR	0	0.048	0.017	33.226	-0.007	-0.007	0.000	0.000	0.000	0.000
187	B	209	VAL	0	0.001	0.010	28.798	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	210	MET	0	-0.036	0.003	29.916	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	211	LEU	0	-0.022	-0.002	32.048	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	212	VAL	0	-0.050	-0.035	35.157	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	213	GLY	0	0.035	0.020	32.322	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	214	ALA	0	-0.039	-0.011	32.053	0.004	0.004	0.000	0.000	0.000	0.000
193	B	215	TYR	0	0.012	-0.011	25.847	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	216	PRO	0	-0.001	0.008	32.548	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	217	PHE	0	0.002	-0.007	34.684	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	218	GLU	-1	-0.850	-0.900	30.456	0.147	0.147	0.000	0.000	0.000	0.000
197	B	219	ASP	-1	-0.815	-0.877	34.710	0.084	0.084	0.000	0.000	0.000	0.000
198	B	220	PRO	0	0.044	0.026	34.113	0.005	0.005	0.000	0.000	0.000	0.000
199	B	221	GLU	-1	-0.911	-0.949	34.332	0.081	0.081	0.000	0.000	0.000	0.000
200	B	222	GLU	-1	-0.898	-0.934	35.556	0.092	0.092	0.000	0.000	0.000	0.000
201	B	223	PRO	0	0.054	0.020	30.524	0.003	0.003	0.000	0.000	0.000	0.000
202	B	224	LYS	1	0.923	0.962	27.280	-0.165	-0.165	0.000	0.000	0.000	0.000
203	B	225	ASN	0	-0.054	-0.016	32.130	0.004	0.004	0.000	0.000	0.000	0.000
204	B	226	PHE	0	0.061	0.009	28.569	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	227	ARG	1	0.979	0.990	34.012	-0.094	-0.094	0.000	0.000	0.000	0.000
206	B	228	LYS	1	0.796	0.881	37.395	-0.090	-0.090	0.000	0.000	0.000	0.000
207	B	229	THR	0	0.051	0.026	32.963	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	230	ILE	0	0.024	0.012	32.836	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	231	HIS	0	-0.018	-0.001	36.539	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	232	ARG	1	0.851	0.897	38.440	-0.094	-0.094	0.000	0.000	0.000	0.000
211	B	233	ILE	0	-0.006	0.019	33.683	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	234	LEU	0	-0.052	-0.018	38.039	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	235	ASN	0	-0.093	-0.052	40.298	-0.006	-0.006	0.000	0.000	0.000	0.000
214	B	236	VAL	0	-0.036	-0.017	40.636	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	237	GLN	0	-0.041	-0.020	41.309	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	238	TYR	0	0.015	-0.003	39.598	0.003	0.003	0.000	0.000	0.000	0.000
217	B	239	ALA	0	0.005	-0.010	41.254	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	240	ILE	0	-0.043	-0.005	39.872	0.002	0.002	0.000	0.000	0.000	0.000
219	B	241	PRO	0	0.028	0.016	40.221	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	242	ASP	-1	-0.864	-0.937	43.258	0.054	0.054	0.000	0.000	0.000	0.000
221	B	243	TYR	0	-0.046	-0.025	39.233	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	244	VAL	0	-0.065	-0.024	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	245	HIS	0	-0.018	-0.002	42.744	0.000	0.000	0.000	0.000	0.000	0.000
224	B	246	ILE	0	-0.022	-0.019	40.479	0.001	0.001	0.000	0.000	0.000	0.000
225	B	247	SER	0	-0.002	-0.022	43.551	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	248	PRO	0	-0.011	-0.013	45.146	0.003	0.003	0.000	0.000	0.000	0.000
227	B	249	GLU	-1	-0.822	-0.928	45.072	0.050	0.050	0.000	0.000	0.000	0.000
228	B	250	CYS	0	-0.017	0.006	39.709	0.004	0.004	0.000	0.000	0.000	0.000
229	B	251	ARG	1	1.008	0.992	41.800	-0.055	-0.055	0.000	0.000	0.000	0.000
230	B	252	HIS	0	-0.008	0.013	43.878	0.004	0.004	0.000	0.000	0.000	0.000
231	B	253	LEU	0	0.021	0.011	37.973	0.002	0.002	0.000	0.000	0.000	0.000
232	B	254	ILE	0	0.026	0.007	38.217	0.003	0.003	0.000	0.000	0.000	0.000
233	B	255	SER	0	-0.057	-0.023	40.346	0.002	0.002	0.000	0.000	0.000	0.000
234	B	256	ARG	1	0.900	0.955	42.200	-0.063	-0.063	0.000	0.000	0.000	0.000
235	B	257	ILE	0	0.000	0.017	35.880	0.002	0.002	0.000	0.000	0.000	0.000
236	B	258	PHE	0	-0.045	-0.025	35.014	0.003	0.003	0.000	0.000	0.000	0.000
237	B	259	VAL	0	0.012	0.007	39.766	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	260	ALA	0	0.058	0.009	40.371	0.004	0.004	0.000	0.000	0.000	0.000
239	B	261	ASP	-1	-0.857	-0.923	40.749	0.077	0.077	0.000	0.000	0.000	0.000
240	B	262	PRO	0	0.040	0.013	38.312	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	263	ALA	0	-0.019	-0.009	40.247	0.000	0.000	0.000	0.000	0.000	0.000
242	B	264	LYS	1	0.824	0.896	43.086	-0.069	-0.069	0.000	0.000	0.000	0.000
243	B	265	ARG	1	0.683	0.840	35.900	-0.104	-0.104	0.000	0.000	0.000	0.000
244	B	266	ILE	0	-0.006	0.010	39.189	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	267	SER	0	0.006	-0.044	38.239	0.005	0.005	0.000	0.000	0.000	0.000
246	B	268	ILE	0	0.071	0.016	32.878	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	269	PRO	0	-0.010	-0.013	36.470	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	270	GLU	-1	-0.804	-0.862	39.071	0.066	0.066	0.000	0.000	0.000	0.000
249	B	271	ILE	0	-0.002	-0.002	36.270	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	272	ARG	1	0.876	0.947	35.284	-0.074	-0.074	0.000	0.000	0.000	0.000
251	B	273	ASN	0	-0.075	-0.045	38.969	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	274	HIS	0	-0.010	0.009	41.204	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	275	GLU	-1	-0.839	-0.935	42.315	0.047	0.047	0.000	0.000	0.000	0.000
254	B	276	TRP	0	-0.065	-0.056	36.314	0.000	0.000	0.000	0.000	0.000	0.000
255	B	277	PHE	0	0.014	0.011	34.562	0.001	0.001	0.000	0.000	0.000	0.000
256	B	278	LEU	0	0.008	0.005	38.887	0.000	0.000	0.000	0.000	0.000	0.000
257	B	279	LYS	1	0.842	0.932	41.378	-0.050	-0.050	0.000	0.000	0.000	0.000
258	B	280	ASN	0	-0.020	-0.022	40.067	0.001	0.001	0.000	0.000	0.000	0.000
259	B	281	LEU	0	0.013	0.025	35.956	0.002	0.002	0.000	0.000	0.000	0.000
260	B	282	PRO	0	-0.002	0.006	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	283	ALA	0	0.047	0.005	36.251	0.003	0.003	0.000	0.000	0.000	0.000
262	B	284	ASP	-1	-0.879	-0.936	32.933	0.050	0.050	0.000	0.000	0.000	0.000
263	B	285	LEU	0	-0.066	-0.027	30.333	0.005	0.005	0.000	0.000	0.000	0.000
264	B	286	MET	0	-0.023	-0.011	33.612	0.003	0.003	0.000	0.000	0.000	0.000
265	B	287	ASN	0	-0.025	-0.002	32.438	0.001	0.001	0.000	0.000	0.000	0.000
266	B	303	GLN	0	0.055	0.030	16.895	0.022	0.022	0.000	0.000	0.000	0.000
267	B	304	SER	0	-0.029	-0.047	21.929	0.019	0.019	0.000	0.000	0.000	0.000
268	B	305	ILE	0	0.007	-0.023	22.667	0.003	0.003	0.000	0.000	0.000	0.000
269	B	306	GLU	-1	-0.931	-0.957	23.276	0.020	0.020	0.000	0.000	0.000	0.000
270	B	307	GLU	-1	-0.790	-0.877	20.713	0.004	0.004	0.000	0.000	0.000	0.000
271	B	308	ILE	0	-0.047	-0.009	17.799	0.004	0.004	0.000	0.000	0.000	0.000
272	B	309	MET	0	-0.008	-0.023	18.935	0.016	0.016	0.000	0.000	0.000	0.000
273	B	310	GLN	0	-0.013	0.010	20.546	0.005	0.005	0.000	0.000	0.000	0.000
274	B	311	ILE	0	0.052	0.027	15.067	0.001	0.001	0.000	0.000	0.000	0.000
275	B	312	ILE	0	-0.036	-0.032	15.433	0.011	0.011	0.000	0.000	0.000	0.000
276	B	313	ALA	0	0.006	-0.004	16.659	0.016	0.016	0.000	0.000	0.000	0.000
277	B	314	GLU	-1	-0.797	-0.875	17.433	-0.039	-0.039	0.000	0.000	0.000	0.000
278	B	315	ALA	0	-0.019	0.003	13.497	-0.021	-0.021	0.000	0.000	0.000	0.000
279	B	316	THR	0	-0.046	-0.044	14.712	0.031	0.031	0.000	0.000	0.000	0.000
280	B	317	VAL	0	-0.066	-0.023	16.101	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:LEU)