FMO DATABASE

FMODB ID: YYLY2

Calculation Name: 3L2O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L2O

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UKT5

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	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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3620072.079614
FMO2-HF: Nuclear repulsion	3507405.321435
FMO2-HF: Total energy	-112666.758178
FMO2-MP2: Total energy	-112991.611444

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:55:ALA)

Summations of interaction energy for fragment #1(B:55: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.
-2.061	1.644	1.756	-1.97	-3.49	-0.001

Interaction energy analysis for fragmet #1(B:55:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	B	57	SER	0	0.008	0.031	3.443	-1.475	0.838	-0.008	-1.166	-1.139	0.001
4	B	58	THR	0	0.064	0.005	4.232	-0.671	-0.560	0.000	-0.028	-0.083	0.000
5	B	59	LEU	0	0.018	0.003	6.898	-0.021	-0.021	0.000	0.000	0.000	0.000
6	B	60	THR	0	-0.001	-0.003	2.489	-0.450	-0.005	0.854	-0.353	-0.945	-0.002
7	B	61	ARG	1	0.936	0.966	2.271	1.152	1.883	0.904	-0.402	-1.233	0.000
8	B	62	LEU	0	-0.051	0.012	3.947	0.131	0.236	0.006	-0.021	-0.090	0.000
9	B	63	PRO	0	0.035	0.019	7.443	-0.078	-0.078	0.000	0.000	0.000	0.000
10	B	64	ILE	0	0.090	0.057	9.651	0.037	0.037	0.000	0.000	0.000	0.000
11	B	65	ASP	-1	-0.866	-0.937	11.068	-0.417	-0.417	0.000	0.000	0.000	0.000
12	B	66	VAL	0	0.013	-0.008	11.974	0.032	0.032	0.000	0.000	0.000	0.000
13	B	67	GLN	0	-0.052	-0.021	5.961	0.112	0.112	0.000	0.000	0.000	0.000
14	B	68	LEU	0	0.045	0.024	11.662	0.044	0.044	0.000	0.000	0.000	0.000
15	B	69	TYR	0	0.007	0.012	14.708	0.047	0.047	0.000	0.000	0.000	0.000
16	B	70	ILE	0	-0.043	-0.007	12.087	0.030	0.030	0.000	0.000	0.000	0.000
17	B	71	LEU	0	-0.013	-0.013	12.542	0.034	0.034	0.000	0.000	0.000	0.000
18	B	72	SER	0	-0.063	-0.041	16.225	0.037	0.037	0.000	0.000	0.000	0.000
19	B	73	PHE	0	-0.051	-0.033	19.092	0.025	0.025	0.000	0.000	0.000	0.000
20	B	74	LEU	0	-0.063	-0.010	16.004	0.012	0.012	0.000	0.000	0.000	0.000
21	B	75	SER	0	-0.009	-0.034	20.504	0.011	0.011	0.000	0.000	0.000	0.000
22	B	76	PRO	0	0.084	0.017	21.324	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	77	HIS	0	-0.005	0.010	21.544	0.006	0.006	0.000	0.000	0.000	0.000
24	B	78	ASP	-1	-0.822	-0.879	19.257	-0.148	-0.148	0.000	0.000	0.000	0.000
25	B	79	LEU	0	0.000	-0.009	16.581	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	80	CYS	0	-0.007	0.001	16.774	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	81	GLN	0	0.017	0.004	17.741	0.002	0.002	0.000	0.000	0.000	0.000
28	B	82	LEU	0	-0.031	-0.003	11.064	0.004	0.004	0.000	0.000	0.000	0.000
29	B	83	GLY	0	0.063	0.041	12.893	-0.026	-0.026	0.000	0.000	0.000	0.000
30	B	84	SER	0	-0.045	-0.034	13.947	0.017	0.017	0.000	0.000	0.000	0.000
31	B	85	THR	0	-0.119	-0.066	10.874	0.013	0.013	0.000	0.000	0.000	0.000
32	B	86	ASN	0	-0.025	-0.017	11.236	0.019	0.019	0.000	0.000	0.000	0.000
33	B	87	HIS	0	-0.022	-0.012	6.805	-0.091	-0.091	0.000	0.000	0.000	0.000
34	B	88	TYR	0	0.039	-0.007	6.492	-0.042	-0.042	0.000	0.000	0.000	0.000
35	B	89	TRP	0	0.046	0.028	6.480	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	90	ASN	0	-0.031	0.004	10.182	0.021	0.021	0.000	0.000	0.000	0.000
37	B	91	GLU	-1	-0.937	-0.969	11.317	-0.165	-0.165	0.000	0.000	0.000	0.000
38	B	92	THR	0	-0.002	-0.026	9.528	0.035	0.035	0.000	0.000	0.000	0.000
39	B	93	VAL	0	-0.042	-0.008	12.434	0.015	0.015	0.000	0.000	0.000	0.000
40	B	94	ARG	1	0.875	0.928	14.734	0.165	0.165	0.000	0.000	0.000	0.000
41	B	95	ASP	-1	-0.869	-0.925	14.885	-0.290	-0.290	0.000	0.000	0.000	0.000
42	B	96	PRO	0	0.048	0.012	16.858	0.013	0.013	0.000	0.000	0.000	0.000
43	B	97	ILE	0	-0.006	-0.013	17.661	0.018	0.018	0.000	0.000	0.000	0.000
44	B	98	LEU	0	-0.040	-0.010	16.544	0.007	0.007	0.000	0.000	0.000	0.000
45	B	99	TRP	0	0.026	-0.004	19.427	0.024	0.024	0.000	0.000	0.000	0.000
46	B	100	ARG	1	0.853	0.950	22.549	0.148	0.148	0.000	0.000	0.000	0.000
47	B	101	TYR	0	-0.035	-0.015	22.275	0.014	0.014	0.000	0.000	0.000	0.000
48	B	102	PHE	0	-0.028	-0.026	20.252	0.008	0.008	0.000	0.000	0.000	0.000
49	B	103	LEU	0	-0.026	0.015	25.273	0.010	0.010	0.000	0.000	0.000	0.000
50	B	104	LEU	0	-0.014	-0.027	27.727	0.009	0.009	0.000	0.000	0.000	0.000
51	B	105	ARG	1	0.814	0.884	24.206	0.148	0.148	0.000	0.000	0.000	0.000
52	B	106	ASP	-1	-0.727	-0.830	28.175	-0.118	-0.118	0.000	0.000	0.000	0.000
53	B	107	LEU	0	0.024	0.036	31.321	0.005	0.005	0.000	0.000	0.000	0.000
54	B	108	PRO	0	-0.100	-0.058	32.986	0.006	0.006	0.000	0.000	0.000	0.000
55	B	109	SER	0	-0.090	-0.037	33.666	0.002	0.002	0.000	0.000	0.000	0.000
56	B	110	TRP	0	0.030	0.014	30.522	0.004	0.004	0.000	0.000	0.000	0.000
57	B	111	SER	0	0.007	-0.002	37.344	0.000	0.000	0.000	0.000	0.000	0.000
58	B	112	SER	0	-0.083	-0.045	40.045	0.004	0.004	0.000	0.000	0.000	0.000
59	B	113	VAL	0	0.046	0.015	38.909	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	114	ASP	-1	-0.853	-0.901	40.824	-0.046	-0.046	0.000	0.000	0.000	0.000
61	B	115	TRP	0	-0.011	-0.021	41.761	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	116	LYS	1	0.914	0.964	38.527	0.043	0.043	0.000	0.000	0.000	0.000
63	B	117	SER	0	0.004	-0.015	36.959	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	118	LEU	0	-0.043	-0.020	36.894	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	119	PRO	0	-0.040	-0.025	33.821	0.001	0.001	0.000	0.000	0.000	0.000
66	B	120	ASP	-1	-0.875	-0.939	34.769	-0.061	-0.061	0.000	0.000	0.000	0.000
67	B	121	LEU	0	0.044	0.036	36.440	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	122	GLU	-1	-0.798	-0.897	35.255	-0.085	-0.085	0.000	0.000	0.000	0.000
69	B	123	ILE	0	-0.079	-0.047	35.101	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	124	LEU	0	0.003	0.004	33.229	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	125	LYS	1	0.850	0.935	30.370	0.082	0.082	0.000	0.000	0.000	0.000
72	B	126	LYS	1	0.919	0.930	30.201	0.082	0.082	0.000	0.000	0.000	0.000
73	B	127	PRO	0	-0.076	0.033	30.250	0.003	0.003	0.000	0.000	0.000	0.000
74	B	128	ILE	0	-0.091	-0.057	27.356	-0.012	-0.012	0.000	0.000	0.000	0.000
75	B	129	SER	0	-0.057	-0.042	23.424	0.001	0.001	0.000	0.000	0.000	0.000
76	B	130	GLU	-1	-0.992	-0.983	23.549	-0.128	-0.128	0.000	0.000	0.000	0.000
77	B	131	VAL	0	0.082	0.042	25.856	0.007	0.007	0.000	0.000	0.000	0.000
78	B	132	THR	-1	-0.789	-0.923	29.373	-0.093	-0.093	0.000	0.000	0.000	0.000
79	B	133	ASP	-1	-0.822	-0.893	28.850	-0.097	-0.097	0.000	0.000	0.000	0.000
80	B	134	GLY	0	-0.035	-0.037	30.660	0.006	0.006	0.000	0.000	0.000	0.000
81	B	135	ALA	0	-0.067	-0.035	27.595	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	136	PHE	0	0.046	0.021	27.150	0.005	0.005	0.000	0.000	0.000	0.000
83	B	137	PHE	0	-0.092	-0.042	22.531	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	138	ASP	-1	-0.753	-0.897	23.559	-0.113	-0.113	0.000	0.000	0.000	0.000
85	B	139	TYR	0	-0.040	-0.049	23.577	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	140	MET	0	-0.006	0.029	21.707	0.001	0.001	0.000	0.000	0.000	0.000
87	B	141	ALA	0	-0.008	-0.006	24.659	0.007	0.007	0.000	0.000	0.000	0.000
88	B	142	VAL	0	0.023	0.002	27.814	0.005	0.005	0.000	0.000	0.000	0.000
89	B	143	TYR	0	-0.041	-0.059	26.867	0.005	0.005	0.000	0.000	0.000	0.000
90	B	144	ARG	1	0.837	0.888	26.845	0.081	0.081	0.000	0.000	0.000	0.000
91	B	145	MET	0	-0.028	0.010	30.131	0.004	0.004	0.000	0.000	0.000	0.000
92	B	146	CYS	0	-0.031	0.004	32.420	0.003	0.003	0.000	0.000	0.000	0.000
93	B	147	CYS	0	-0.073	-0.018	30.974	0.002	0.002	0.000	0.000	0.000	0.000
94	B	148	PRO	0	0.058	0.032	33.119	0.003	0.003	0.000	0.000	0.000	0.000
95	B	149	TYR	0	-0.037	-0.024	30.983	0.004	0.004	0.000	0.000	0.000	0.000
96	B	171	LEU	0	-0.085	-0.042	29.194	0.000	0.000	0.000	0.000	0.000	0.000
97	B	172	ILE	0	0.093	0.064	33.405	0.001	0.001	0.000	0.000	0.000	0.000
98	B	173	ILE	0	-0.041	-0.008	30.713	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	174	GLN	0	0.013	-0.005	31.483	0.000	0.000	0.000	0.000	0.000	0.000
100	B	175	ASN	0	-0.011	-0.023	33.013	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	176	GLU	-1	-0.892	-0.915	35.190	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	177	PRO	0	0.021	0.018	37.500	0.001	0.001	0.000	0.000	0.000	0.000
103	B	178	ARG	1	0.845	0.908	37.428	0.021	0.021	0.000	0.000	0.000	0.000
104	B	179	PHE	0	0.023	0.005	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	180	ALA	0	0.009	0.008	45.163	0.002	0.002	0.000	0.000	0.000	0.000
106	B	181	MET	0	-0.030	-0.009	47.001	0.000	0.000	0.000	0.000	0.000	0.000
107	B	182	PHE	0	0.012	0.003	50.066	0.001	0.001	0.000	0.000	0.000	0.000
108	B	183	GLY	0	0.067	0.028	52.722	0.000	0.000	0.000	0.000	0.000	0.000
109	B	184	PRO	0	-0.002	0.007	56.491	0.001	0.001	0.000	0.000	0.000	0.000
110	B	185	GLY	0	-0.019	-0.022	59.471	0.001	0.001	0.000	0.000	0.000	0.000
111	B	186	LEU	0	-0.057	-0.032	53.149	0.001	0.001	0.000	0.000	0.000	0.000
112	B	187	GLU	-1	-0.960	-0.993	57.048	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	188	GLU	-1	-0.876	-0.908	59.730	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	189	LEU	0	-0.048	-0.014	60.599	0.000	0.000	0.000	0.000	0.000	0.000
115	B	190	ASN	0	-0.025	-0.020	62.730	0.001	0.001	0.000	0.000	0.000	0.000
116	B	191	THR	0	0.024	0.034	60.592	0.001	0.001	0.000	0.000	0.000	0.000
117	B	192	SER	0	-0.009	-0.010	56.607	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	193	LEU	0	0.104	0.038	54.972	0.000	0.000	0.000	0.000	0.000	0.000
119	B	194	VAL	0	0.000	0.011	50.955	0.000	0.000	0.000	0.000	0.000	0.000
120	B	195	LEU	0	0.002	0.000	52.272	0.000	0.000	0.000	0.000	0.000	0.000
121	B	196	SER	0	0.042	0.036	54.359	0.001	0.001	0.000	0.000	0.000	0.000
122	B	197	LEU	0	-0.018	-0.010	50.560	0.000	0.000	0.000	0.000	0.000	0.000
123	B	198	MET	0	-0.053	-0.043	47.748	0.000	0.000	0.000	0.000	0.000	0.000
124	B	199	SER	0	-0.106	-0.048	50.028	0.001	0.001	0.000	0.000	0.000	0.000
125	B	200	SER	0	0.015	0.007	51.211	0.000	0.000	0.000	0.000	0.000	0.000
126	B	201	GLU	-1	-0.931	-0.973	50.230	0.001	0.001	0.000	0.000	0.000	0.000
127	B	202	GLU	-1	-0.962	-0.981	49.159	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	203	LEU	0	-0.027	-0.012	47.528	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	204	CYS	0	-0.049	-0.004	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	205	PRO	0	0.034	0.038	43.747	0.000	0.000	0.000	0.000	0.000	0.000
131	B	206	THR	0	-0.035	-0.033	40.410	0.002	0.002	0.000	0.000	0.000	0.000
132	B	207	ALA	0	-0.040	-0.019	40.316	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	208	GLY	0	0.034	0.032	38.474	0.000	0.000	0.000	0.000	0.000	0.000
134	B	209	LEU	0	0.020	-0.009	32.415	0.003	0.003	0.000	0.000	0.000	0.000
135	B	210	PRO	0	-0.015	-0.018	32.457	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	211	GLN	0	-0.005	0.001	27.235	0.001	0.001	0.000	0.000	0.000	0.000
137	B	212	ARG	1	0.958	0.983	26.788	0.024	0.024	0.000	0.000	0.000	0.000
138	B	213	GLN	0	0.093	0.039	31.921	0.005	0.005	0.000	0.000	0.000	0.000
139	B	214	ILE	0	-0.030	0.020	34.561	0.002	0.002	0.000	0.000	0.000	0.000
140	B	215	ASP	-1	-0.833	-0.926	36.491	-0.021	-0.021	0.000	0.000	0.000	0.000
141	B	216	GLY	0	-0.038	-0.020	38.362	0.000	0.000	0.000	0.000	0.000	0.000
142	B	217	ILE	0	-0.024	-0.009	40.997	0.001	0.001	0.000	0.000	0.000	0.000
143	B	218	GLY	0	0.015	0.014	40.540	0.001	0.001	0.000	0.000	0.000	0.000
144	B	219	SER	0	0.054	-0.005	36.208	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	220	GLY	0	-0.040	0.010	39.167	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	221	VAL	0	-0.054	-0.042	41.834	0.002	0.002	0.000	0.000	0.000	0.000
147	B	222	ASN	0	0.019	0.026	37.378	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	223	PHE	0	0.038	0.009	41.664	0.002	0.002	0.000	0.000	0.000	0.000
149	B	224	GLN	0	-0.022	-0.022	40.330	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	225	LEU	0	0.030	0.015	43.498	0.001	0.001	0.000	0.000	0.000	0.000
151	B	226	ASN	0	-0.001	-0.015	45.246	0.000	0.000	0.000	0.000	0.000	0.000
152	B	227	ASN	0	-0.063	-0.036	43.147	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	228	GLN	0	0.007	0.010	41.216	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	229	HIS	0	0.052	0.038	40.435	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	230	LYS	1	0.838	0.923	36.464	0.023	0.023	0.000	0.000	0.000	0.000
156	B	231	PHE	0	0.019	0.005	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	232	ASN	0	-0.013	-0.012	39.624	0.001	0.001	0.000	0.000	0.000	0.000
158	B	233	ILE	0	0.023	0.028	41.761	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	234	LEU	0	0.003	0.014	40.910	0.002	0.002	0.000	0.000	0.000	0.000
160	B	235	ILE	0	-0.008	-0.003	44.866	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	236	LEU	0	-0.021	-0.022	46.064	0.001	0.001	0.000	0.000	0.000	0.000
162	B	237	TYR	0	0.021	-0.001	49.600	0.000	0.000	0.000	0.000	0.000	0.000
163	B	238	SER	0	0.015	0.012	51.667	0.001	0.001	0.000	0.000	0.000	0.000
164	B	239	THR	0	-0.006	0.013	51.442	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	240	THR	0	-0.033	-0.034	52.057	0.000	0.000	0.000	0.000	0.000	0.000
166	B	241	ARG	1	0.871	0.953	50.639	0.013	0.013	0.000	0.000	0.000	0.000
167	B	272	ARG	1	0.998	0.999	55.265	0.014	0.014	0.000	0.000	0.000	0.000
168	B	273	TYR	0	-0.017	-0.029	53.597	0.001	0.001	0.000	0.000	0.000	0.000
169	B	274	SER	0	0.009	0.008	54.862	0.001	0.001	0.000	0.000	0.000	0.000
170	B	275	VAL	0	0.056	0.050	50.018	0.001	0.001	0.000	0.000	0.000	0.000
171	B	276	ILE	0	0.001	0.010	48.115	0.000	0.000	0.000	0.000	0.000	0.000
172	B	277	PRO	0	0.024	0.005	45.312	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	278	GLN	0	-0.006	-0.010	43.503	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	279	ILE	0	0.057	0.010	43.817	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	280	GLN	0	0.015	0.011	45.227	0.000	0.000	0.000	0.000	0.000	0.000
176	B	281	LYS	1	0.851	0.924	35.832	0.019	0.019	0.000	0.000	0.000	0.000
177	B	282	VAL	0	-0.022	-0.008	40.875	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	283	CYS	0	-0.025	-0.023	42.952	0.000	0.000	0.000	0.000	0.000	0.000
179	B	284	GLU	-1	-0.991	-0.982	39.539	-0.033	-0.033	0.000	0.000	0.000	0.000
180	B	285	VAL	0	-0.038	-0.017	36.623	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	286	VAL	0	-0.053	-0.007	39.492	0.000	0.000	0.000	0.000	0.000	0.000
182	B	287	ASP	-1	-0.783	-0.889	40.381	-0.032	-0.032	0.000	0.000	0.000	0.000
183	B	288	GLY	0	0.011	-0.012	43.144	0.000	0.000	0.000	0.000	0.000	0.000
184	B	289	PHE	0	-0.053	-0.028	46.751	0.001	0.001	0.000	0.000	0.000	0.000
185	B	290	ILE	0	0.072	0.028	48.786	0.000	0.000	0.000	0.000	0.000	0.000
186	B	291	TYR	0	-0.043	-0.063	51.898	0.001	0.001	0.000	0.000	0.000	0.000
187	B	292	VAL	0	0.011	-0.007	54.684	0.000	0.000	0.000	0.000	0.000	0.000
188	B	293	ALA	0	0.032	0.033	57.347	0.001	0.001	0.000	0.000	0.000	0.000
189	B	294	ASN	0	0.024	-0.004	60.902	0.000	0.000	0.000	0.000	0.000	0.000
190	B	295	ALA	0	0.021	-0.002	63.713	0.000	0.000	0.000	0.000	0.000	0.000
191	B	296	GLU	-1	-0.745	-0.832	66.021	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	297	ALA	0	-0.050	-0.040	68.475	0.000	0.000	0.000	0.000	0.000	0.000
193	B	298	HIS	0	-0.110	-0.067	69.391	0.000	0.000	0.000	0.000	0.000	0.000
194	B	299	LYS	1	0.859	0.950	65.938	0.006	0.006	0.000	0.000	0.000	0.000
195	B	300	ARG	1	0.805	0.869	70.477	0.006	0.006	0.000	0.000	0.000	0.000
196	B	301	HIS	1	0.873	0.919	65.342	0.008	0.008	0.000	0.000	0.000	0.000
197	B	302	GLU	-1	-0.789	-0.846	66.966	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	303	TRP	0	0.013	-0.020	65.037	0.000	0.000	0.000	0.000	0.000	0.000
199	B	304	GLN	0	0.009	0.008	64.676	0.000	0.000	0.000	0.000	0.000	0.000
200	B	305	ASP	-1	-0.853	-0.919	63.375	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	306	GLU	-1	-0.779	-0.839	60.883	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	307	PHE	0	0.029	0.017	59.822	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	308	SER	0	-0.024	-0.029	59.472	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	309	HIS	0	-0.035	-0.033	55.918	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	310	ILE	0	-0.020	-0.010	55.370	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	311	MET	0	-0.004	-0.014	54.531	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	312	ALA	0	-0.055	-0.029	53.911	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	313	MET	0	-0.047	-0.007	49.779	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	314	THR	0	-0.042	-0.027	49.814	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	315	ASP	-1	-0.864	-0.913	50.656	-0.023	-0.023	0.000	0.000	0.000	0.000
211	B	316	PRO	0	0.023	0.009	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	317	ALA	0	-0.036	-0.015	47.701	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	318	PHE	0	-0.010	-0.013	45.142	0.000	0.000	0.000	0.000	0.000	0.000
214	B	319	GLY	0	0.082	0.042	42.865	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	320	SER	0	-0.095	-0.062	43.780	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	321	SER	0	-0.008	-0.011	44.299	0.001	0.001	0.000	0.000	0.000	0.000
217	B	322	GLY	0	0.011	0.011	46.427	0.001	0.001	0.000	0.000	0.000	0.000
218	B	323	ARG	1	0.841	0.934	43.911	0.027	0.027	0.000	0.000	0.000	0.000
219	B	324	PRO	0	0.000	0.024	47.158	0.001	0.001	0.000	0.000	0.000	0.000
220	B	325	LEU	0	-0.044	-0.033	49.827	0.000	0.000	0.000	0.000	0.000	0.000
221	B	326	LEU	0	0.013	0.033	52.008	0.000	0.000	0.000	0.000	0.000	0.000
222	B	327	VAL	0	-0.044	-0.040	53.852	0.001	0.001	0.000	0.000	0.000	0.000
223	B	328	LEU	0	0.034	0.011	53.888	0.000	0.000	0.000	0.000	0.000	0.000
224	B	329	SER	0	-0.046	-0.018	57.997	0.001	0.001	0.000	0.000	0.000	0.000
225	B	330	CYS	0	0.012	0.006	59.805	0.000	0.000	0.000	0.000	0.000	0.000
226	B	331	ILE	0	-0.049	-0.023	61.951	0.000	0.000	0.000	0.000	0.000	0.000
227	B	332	SER	0	-0.010	-0.041	63.385	0.000	0.000	0.000	0.000	0.000	0.000
228	B	333	GLN	0	-0.014	-0.033	63.864	0.000	0.000	0.000	0.000	0.000	0.000
229	B	334	GLY	0	0.053	0.037	65.967	0.000	0.000	0.000	0.000	0.000	0.000
230	B	335	ASP	-1	-0.930	-0.946	68.000	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	336	VAL	0	-0.034	-0.002	68.562	0.000	0.000	0.000	0.000	0.000	0.000
232	B	337	LYS	1	0.934	0.964	70.527	0.004	0.004	0.000	0.000	0.000	0.000
233	B	338	ARG	1	0.885	0.916	63.975	0.007	0.007	0.000	0.000	0.000	0.000
234	B	339	MET	0	-0.106	-0.016	68.645	0.000	0.000	0.000	0.000	0.000	0.000
235	B	340	PRO	0	0.013	-0.004	68.531	0.000	0.000	0.000	0.000	0.000	0.000
236	B	341	CYS	0	0.064	0.015	64.381	0.000	0.000	0.000	0.000	0.000	0.000
237	B	342	PHE	0	0.014	0.005	65.994	0.000	0.000	0.000	0.000	0.000	0.000
238	B	343	TYR	0	-0.037	-0.026	67.863	0.000	0.000	0.000	0.000	0.000	0.000
239	B	344	LEU	0	0.044	0.018	63.150	0.000	0.000	0.000	0.000	0.000	0.000
240	B	345	ALA	0	0.001	-0.001	63.732	0.000	0.000	0.000	0.000	0.000	0.000
241	B	346	HIS	0	-0.035	-0.023	64.675	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	347	GLU	-1	-0.897	-0.946	67.411	-0.009	-0.009	0.000	0.000	0.000	0.000
243	B	348	LEU	0	-0.069	-0.023	61.194	0.000	0.000	0.000	0.000	0.000	0.000
244	B	349	HIS	0	-0.013	-0.017	63.290	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	350	LEU	0	0.055	0.025	59.419	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	351	ASN	0	-0.029	-0.019	61.056	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	352	LEU	0	-0.068	-0.032	62.048	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	353	LEU	0	-0.010	0.002	56.503	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	354	ASN	0	-0.088	-0.037	56.517	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	355	HIS	1	0.972	0.984	52.569	0.020	0.020	0.000	0.000	0.000	0.000
251	B	356	PRO	0	-0.012	0.019	51.418	0.001	0.001	0.000	0.000	0.000	0.000
252	B	357	TRP	0	0.011	-0.011	53.686	0.000	0.000	0.000	0.000	0.000	0.000
253	B	358	LEU	0	0.038	0.035	55.727	0.000	0.000	0.000	0.000	0.000	0.000
254	B	359	VAL	0	-0.035	-0.011	57.281	0.000	0.000	0.000	0.000	0.000	0.000
255	B	360	GLN	0	-0.021	-0.008	57.057	0.000	0.000	0.000	0.000	0.000	0.000
256	B	361	ASP	-1	-0.807	-0.889	59.623	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	362	THR	0	-0.020	-0.030	57.666	0.000	0.000	0.000	0.000	0.000	0.000
258	B	363	GLU	-1	-0.851	-0.906	60.706	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	364	ALA	0	-0.060	-0.031	59.218	0.000	0.000	0.000	0.000	0.000	0.000
260	B	365	GLU	-1	-0.909	-0.969	59.081	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	366	THR	0	0.004	0.001	59.917	0.000	0.000	0.000	0.000	0.000	0.000
262	B	367	LEU	0	-0.005	0.013	54.750	0.000	0.000	0.000	0.000	0.000	0.000
263	B	368	THR	0	0.016	0.001	57.542	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	369	GLY	0	-0.004	-0.015	58.933	0.000	0.000	0.000	0.000	0.000	0.000
265	B	370	PHE	0	-0.010	-0.017	50.337	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	371	LEU	0	0.040	0.024	52.086	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	372	ASN	0	0.009	0.011	52.953	0.000	0.000	0.000	0.000	0.000	0.000
268	B	373	GLY	0	0.024	0.007	54.209	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	374	ILE	0	-0.023	-0.027	48.128	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	375	GLU	-1	-0.921	-0.974	49.376	-0.016	-0.016	0.000	0.000	0.000	0.000
271	B	376	TRP	0	-0.038	-0.014	49.921	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	377	ILE	0	0.002	-0.004	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	378	LEU	0	-0.103	-0.054	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	379	GLU	-1	-0.906	-0.952	45.686	-0.026	-0.026	0.000	0.000	0.000	0.000
275	B	380	GLU	-1	-0.965	-0.972	47.600	-0.024	-0.024	0.000	0.000	0.000	0.000
276	B	381	VAL	0	-0.104	-0.049	43.292	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	382	GLU	-1	-0.804	-0.883	41.390	-0.035	-0.035	0.000	0.000	0.000	0.000
278	B	383	SER	0	-0.136	-0.078	38.514	-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:55:ALA)