FMO DATABASE

FMODB ID: 529MZ

Calculation Name: 1XB2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XB2

Chain ID: B

ChEMBL ID:

UniProt ID: P43896

Base Structure: X-ray

Registration Date: 2023-06-21

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3405983.901945
FMO2-HF: Nuclear repulsion	3299999.024287
FMO2-HF: Total energy	-105984.877659
FMO2-MP2: Total energy	-106291.908634

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:56:SER)

Summations of interaction energy for fragment #1(B:56:SER)

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.
-14.869	-11.115	10.162	-6.465	-7.452	0.016

Interaction energy analysis for fragmet #1(B:56:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.039

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	58	SER	0	0.075	0.031	2.863	-4.629	-0.944	0.503	-2.022	-2.166	0.011
4	B	59	SER	0	0.024	0.014	2.106	-14.099	-14.583	9.648	-4.267	-4.898	0.004
5	B	60	LYS	1	0.951	0.981	3.550	1.467	2.020	0.011	-0.176	-0.388	0.001
6	B	61	GLU	-1	-0.908	-0.954	5.413	0.129	0.129	0.000	0.000	0.000	0.000
7	B	62	LEU	0	-0.004	0.002	6.242	-0.047	-0.047	0.000	0.000	0.000	0.000
8	B	63	LEU	0	0.002	0.002	7.719	0.051	0.051	0.000	0.000	0.000	0.000
9	B	64	MET	0	-0.008	-0.003	9.518	0.192	0.192	0.000	0.000	0.000	0.000
10	B	65	LYS	1	0.968	0.985	11.172	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	66	LEU	0	0.033	0.018	12.325	0.056	0.056	0.000	0.000	0.000	0.000
12	B	67	ARG	1	0.868	0.935	13.730	0.437	0.437	0.000	0.000	0.000	0.000
13	B	68	ARG	1	0.916	0.943	14.506	0.350	0.350	0.000	0.000	0.000	0.000
14	B	69	LYS	1	0.812	0.907	16.980	0.121	0.121	0.000	0.000	0.000	0.000
15	B	70	THR	0	0.015	0.009	17.693	0.014	0.014	0.000	0.000	0.000	0.000
16	B	71	GLY	0	0.005	0.000	19.150	0.018	0.018	0.000	0.000	0.000	0.000
17	B	72	TYR	0	-0.003	-0.019	18.497	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	73	SER	0	0.015	0.004	17.804	-0.057	-0.057	0.000	0.000	0.000	0.000
19	B	74	PHE	0	0.102	0.029	12.243	0.003	0.003	0.000	0.000	0.000	0.000
20	B	75	ILE	0	0.045	0.027	13.254	-0.085	-0.085	0.000	0.000	0.000	0.000
21	B	76	ASN	0	0.033	0.021	14.664	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	77	CYS	0	-0.021	-0.007	13.313	0.036	0.036	0.000	0.000	0.000	0.000
23	B	78	LYS	1	0.884	0.929	8.578	0.856	0.856	0.000	0.000	0.000	0.000
24	B	79	LYS	1	0.888	0.930	11.439	0.308	0.308	0.000	0.000	0.000	0.000
25	B	80	ALA	0	0.028	0.035	14.148	0.053	0.053	0.000	0.000	0.000	0.000
26	B	81	LEU	0	0.000	-0.012	9.095	0.044	0.044	0.000	0.000	0.000	0.000
27	B	82	GLU	-1	-0.826	-0.878	10.492	-0.499	-0.499	0.000	0.000	0.000	0.000
28	B	83	THR	0	-0.052	-0.038	11.578	0.093	0.093	0.000	0.000	0.000	0.000
29	B	84	CYS	0	-0.060	-0.014	14.091	0.059	0.059	0.000	0.000	0.000	0.000
30	B	85	GLY	0	0.047	0.028	12.029	0.045	0.045	0.000	0.000	0.000	0.000
31	B	86	GLY	0	-0.046	-0.017	9.169	0.053	0.053	0.000	0.000	0.000	0.000
32	B	87	ASP	-1	-0.843	-0.916	9.993	0.159	0.159	0.000	0.000	0.000	0.000
33	B	88	LEU	0	-0.010	-0.021	11.638	-0.060	-0.060	0.000	0.000	0.000	0.000
34	B	89	LYS	1	0.979	0.996	13.994	-0.040	-0.040	0.000	0.000	0.000	0.000
35	B	90	GLN	0	0.046	0.026	16.547	-0.036	-0.036	0.000	0.000	0.000	0.000
36	B	91	ALA	0	0.027	0.004	14.019	-0.022	-0.022	0.000	0.000	0.000	0.000
37	B	92	GLU	-1	-0.791	-0.883	16.123	-0.117	-0.117	0.000	0.000	0.000	0.000
38	B	93	SER	0	-0.028	-0.027	18.459	0.001	0.001	0.000	0.000	0.000	0.000
39	B	94	TRP	0	-0.011	-0.012	18.396	-0.013	-0.013	0.000	0.000	0.000	0.000
40	B	95	LEU	0	-0.034	-0.029	16.472	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	96	HIS	0	0.006	0.005	20.581	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	97	LYS	1	0.946	0.979	23.764	0.083	0.083	0.000	0.000	0.000	0.000
43	B	98	GLN	0	-0.035	-0.003	21.855	0.020	0.020	0.000	0.000	0.000	0.000
44	B	99	ALA	0	-0.002	0.013	24.790	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	100	GLN	0	0.043	0.019	25.874	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	101	LYS	1	0.981	0.992	27.355	0.111	0.111	0.000	0.000	0.000	0.000
47	B	102	GLU	-1	-0.942	-0.980	22.759	-0.208	-0.208	0.000	0.000	0.000	0.000
48	B	103	GLY	0	0.007	0.000	26.824	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	104	TRP	0	0.010	-0.004	29.468	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	105	SER	0	-0.023	0.001	28.711	0.005	0.005	0.000	0.000	0.000	0.000
51	B	106	LYS	1	0.864	0.938	25.396	0.190	0.190	0.000	0.000	0.000	0.000
52	B	107	ALA	0	0.014	-0.005	30.059	0.002	0.002	0.000	0.000	0.000	0.000
53	B	108	ALA	0	0.003	0.008	33.524	0.005	0.005	0.000	0.000	0.000	0.000
54	B	109	ARG	1	0.916	0.963	26.531	0.164	0.164	0.000	0.000	0.000	0.000
55	B	110	LEU	0	-0.076	-0.041	30.448	0.000	0.000	0.000	0.000	0.000	0.000
56	B	111	HIS	0	0.059	0.039	34.439	0.002	0.002	0.000	0.000	0.000	0.000
57	B	112	GLY	0	0.003	0.003	37.773	0.001	0.001	0.000	0.000	0.000	0.000
58	B	113	ARG	1	0.819	0.908	32.658	0.123	0.123	0.000	0.000	0.000	0.000
59	B	114	LYS	1	0.983	0.987	39.239	0.076	0.076	0.000	0.000	0.000	0.000
60	B	115	THR	0	0.000	-0.005	38.602	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	116	LYS	1	0.857	0.916	41.244	0.062	0.062	0.000	0.000	0.000	0.000
62	B	117	GLU	-1	-0.829	-0.896	40.287	-0.069	-0.069	0.000	0.000	0.000	0.000
63	B	118	GLY	0	0.017	-0.009	40.422	0.000	0.000	0.000	0.000	0.000	0.000
64	B	119	LEU	0	-0.044	-0.029	39.810	0.000	0.000	0.000	0.000	0.000	0.000
65	B	120	ILE	0	-0.021	0.006	43.275	0.000	0.000	0.000	0.000	0.000	0.000
66	B	121	GLY	0	-0.004	-0.018	45.289	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	122	LEU	0	-0.010	-0.001	46.050	0.001	0.001	0.000	0.000	0.000	0.000
68	B	123	LEU	0	0.005	-0.009	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	124	GLN	0	0.017	0.007	48.993	0.000	0.000	0.000	0.000	0.000	0.000
70	B	125	GLU	-1	-0.891	-0.943	49.274	-0.032	-0.032	0.000	0.000	0.000	0.000
71	B	126	GLY	0	-0.003	0.005	52.402	0.001	0.001	0.000	0.000	0.000	0.000
72	B	127	ASP	-1	-0.916	-0.942	55.815	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	128	THR	0	-0.021	-0.020	53.678	0.000	0.000	0.000	0.000	0.000	0.000
74	B	129	THR	0	-0.025	-0.025	53.402	0.000	0.000	0.000	0.000	0.000	0.000
75	B	130	VAL	0	-0.049	-0.023	48.745	0.000	0.000	0.000	0.000	0.000	0.000
76	B	131	LEU	0	-0.013	0.003	50.035	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	132	VAL	0	-0.003	-0.010	44.810	0.000	0.000	0.000	0.000	0.000	0.000
78	B	133	GLU	-1	-0.694	-0.812	45.629	-0.058	-0.058	0.000	0.000	0.000	0.000
79	B	134	VAL	0	-0.031	-0.016	39.473	0.000	0.000	0.000	0.000	0.000	0.000
80	B	135	ASN	0	-0.062	-0.044	41.503	0.001	0.001	0.000	0.000	0.000	0.000
81	B	136	CYS	0	-0.034	-0.019	36.328	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	137	GLU	-1	-0.826	-0.888	34.706	-0.111	-0.111	0.000	0.000	0.000	0.000
83	B	138	THR	0	-0.063	-0.054	34.307	0.003	0.003	0.000	0.000	0.000	0.000
84	B	139	ASP	-1	-0.782	-0.898	37.054	-0.090	-0.090	0.000	0.000	0.000	0.000
85	B	140	PHE	0	0.020	0.009	32.951	0.000	0.000	0.000	0.000	0.000	0.000
86	B	141	VAL	0	-0.011	-0.002	31.810	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	142	SER	0	-0.020	0.001	34.216	0.003	0.003	0.000	0.000	0.000	0.000
88	B	143	ARG	1	0.888	0.926	35.972	0.089	0.089	0.000	0.000	0.000	0.000
89	B	144	ASN	0	-0.044	-0.016	29.233	0.002	0.002	0.000	0.000	0.000	0.000
90	B	145	LEU	0	0.067	0.027	31.928	0.003	0.003	0.000	0.000	0.000	0.000
91	B	146	LYS	1	0.860	0.910	27.884	0.117	0.117	0.000	0.000	0.000	0.000
92	B	147	PHE	0	0.052	0.027	31.874	0.003	0.003	0.000	0.000	0.000	0.000
93	B	148	GLN	0	0.035	0.012	34.700	0.006	0.006	0.000	0.000	0.000	0.000
94	B	149	GLN	0	0.017	0.016	32.318	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	150	LEU	0	0.013	0.016	35.026	0.004	0.004	0.000	0.000	0.000	0.000
96	B	151	VAL	0	0.023	0.005	36.689	0.005	0.005	0.000	0.000	0.000	0.000
97	B	152	GLN	0	0.047	0.020	38.413	0.006	0.006	0.000	0.000	0.000	0.000
98	B	153	GLN	0	-0.033	-0.010	36.675	0.005	0.005	0.000	0.000	0.000	0.000
99	B	154	VAL	0	0.045	0.023	39.952	0.003	0.003	0.000	0.000	0.000	0.000
100	B	155	ALA	0	0.004	0.025	42.353	0.003	0.003	0.000	0.000	0.000	0.000
101	B	156	LEU	0	0.028	0.001	41.253	0.003	0.003	0.000	0.000	0.000	0.000
102	B	157	GLY	0	0.029	0.023	43.686	0.003	0.003	0.000	0.000	0.000	0.000
103	B	158	THR	0	-0.007	-0.024	44.796	0.002	0.002	0.000	0.000	0.000	0.000
104	B	159	LEU	0	0.002	0.001	47.765	0.002	0.002	0.000	0.000	0.000	0.000
105	B	160	LEU	0	-0.028	-0.016	45.730	0.002	0.002	0.000	0.000	0.000	0.000
106	B	161	HIS	0	0.029	0.014	48.884	0.002	0.002	0.000	0.000	0.000	0.000
107	B	162	CYS	0	0.008	-0.009	50.485	0.001	0.001	0.000	0.000	0.000	0.000
108	B	163	GLN	0	-0.037	-0.008	50.970	0.002	0.002	0.000	0.000	0.000	0.000
109	B	164	ASN	0	-0.031	-0.015	52.930	0.001	0.001	0.000	0.000	0.000	0.000
110	B	165	LEU	0	-0.041	-0.009	54.586	0.001	0.001	0.000	0.000	0.000	0.000
111	B	166	LYS	1	0.893	0.942	57.289	0.028	0.028	0.000	0.000	0.000	0.000
112	B	167	ASP	-1	-0.800	-0.901	59.457	-0.024	-0.024	0.000	0.000	0.000	0.000
113	B	168	GLN	0	-0.044	0.002	62.082	0.000	0.000	0.000	0.000	0.000	0.000
114	B	169	LEU	0	0.039	0.003	65.409	0.000	0.000	0.000	0.000	0.000	0.000
115	B	170	SER	0	-0.019	-0.009	68.068	0.000	0.000	0.000	0.000	0.000	0.000
116	B	171	THR	0	0.025	0.020	67.531	0.000	0.000	0.000	0.000	0.000	0.000
117	B	172	TYR	0	-0.031	-0.014	62.834	0.000	0.000	0.000	0.000	0.000	0.000
118	B	173	SER	0	-0.048	-0.032	61.235	0.000	0.000	0.000	0.000	0.000	0.000
119	B	174	LYS	1	0.872	0.910	59.207	0.029	0.029	0.000	0.000	0.000	0.000
120	B	175	GLY	0	-0.028	-0.024	57.605	0.001	0.001	0.000	0.000	0.000	0.000
121	B	176	PHE	0	-0.025	-0.012	54.574	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	177	LEU	0	0.009	0.019	49.782	0.001	0.001	0.000	0.000	0.000	0.000
123	B	178	ASN	0	-0.018	-0.030	50.631	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	179	SER	0	0.017	-0.006	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	180	SER	0	0.001	-0.004	46.294	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	181	GLU	-1	-0.832	-0.915	47.131	-0.039	-0.039	0.000	0.000	0.000	0.000
127	B	182	LEU	0	-0.002	0.009	44.802	0.000	0.000	0.000	0.000	0.000	0.000
128	B	183	SER	0	-0.047	-0.046	42.902	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	184	GLU	-1	-0.918	-0.963	42.916	-0.054	-0.054	0.000	0.000	0.000	0.000
130	B	185	LEU	0	-0.036	0.011	45.265	0.002	0.002	0.000	0.000	0.000	0.000
131	B	186	PRO	0	0.001	-0.006	43.285	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	187	ALA	0	-0.047	-0.020	38.686	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	188	GLY	0	0.003	-0.004	40.424	0.003	0.003	0.000	0.000	0.000	0.000
134	B	189	PRO	0	-0.001	-0.012	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	190	GLU	-1	-0.905	-0.930	36.226	-0.048	-0.048	0.000	0.000	0.000	0.000
136	B	191	ARG	1	0.710	0.839	33.546	0.060	0.060	0.000	0.000	0.000	0.000
137	B	192	GLU	-1	-0.849	-0.919	34.469	-0.043	-0.043	0.000	0.000	0.000	0.000
138	B	193	GLY	0	-0.029	-0.007	36.650	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	194	SER	0	0.041	0.017	38.684	0.002	0.002	0.000	0.000	0.000	0.000
140	B	195	LEU	0	0.021	-0.002	38.707	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	196	LYS	1	0.948	0.974	38.627	0.060	0.060	0.000	0.000	0.000	0.000
142	B	197	ASP	-1	-0.810	-0.890	35.333	-0.075	-0.075	0.000	0.000	0.000	0.000
143	B	198	GLN	0	0.024	-0.002	34.174	-0.011	-0.011	0.000	0.000	0.000	0.000
144	B	199	LEU	0	-0.005	0.000	34.085	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	200	ALA	0	-0.014	-0.006	32.946	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	201	LEU	0	-0.015	0.001	28.857	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	202	ALA	0	-0.012	-0.004	29.363	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	203	ILE	0	0.024	0.018	30.482	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	204	GLY	0	0.001	-0.013	27.859	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	205	LYS	1	0.782	0.902	22.784	0.177	0.177	0.000	0.000	0.000	0.000
151	B	206	LEU	0	-0.034	-0.032	26.284	-0.014	-0.014	0.000	0.000	0.000	0.000
152	B	207	GLY	0	-0.115	-0.040	28.085	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	208	GLU	-1	-0.728	-0.837	28.827	-0.118	-0.118	0.000	0.000	0.000	0.000
154	B	209	ASN	0	-0.025	-0.030	32.577	0.001	0.001	0.000	0.000	0.000	0.000
155	B	210	MET	0	-0.038	-0.027	32.616	0.001	0.001	0.000	0.000	0.000	0.000
156	B	211	ILE	0	0.004	0.003	37.572	0.001	0.001	0.000	0.000	0.000	0.000
157	B	212	LEU	0	0.022	0.032	40.220	0.000	0.000	0.000	0.000	0.000	0.000
158	B	213	LYS	1	0.831	0.927	43.003	0.059	0.059	0.000	0.000	0.000	0.000
159	B	214	ARG	1	0.774	0.860	46.143	0.050	0.050	0.000	0.000	0.000	0.000
160	B	215	ALA	0	0.006	-0.001	48.035	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	216	ALA	0	0.001	0.002	50.199	0.001	0.001	0.000	0.000	0.000	0.000
162	B	217	TRP	0	0.021	0.018	52.696	0.000	0.000	0.000	0.000	0.000	0.000
163	B	218	VAL	0	0.006	-0.012	54.804	0.001	0.001	0.000	0.000	0.000	0.000
164	B	219	LYS	1	0.783	0.897	57.067	0.025	0.025	0.000	0.000	0.000	0.000
165	B	220	VAL	0	-0.003	-0.016	59.493	0.000	0.000	0.000	0.000	0.000	0.000
166	B	221	PRO	0	0.045	0.063	62.353	0.000	0.000	0.000	0.000	0.000	0.000
167	B	222	ALA	0	0.032	-0.012	65.036	0.000	0.000	0.000	0.000	0.000	0.000
168	B	223	GLY	0	0.011	0.010	67.275	0.000	0.000	0.000	0.000	0.000	0.000
169	B	224	PHE	0	0.024	0.011	65.568	0.000	0.000	0.000	0.000	0.000	0.000
170	B	225	TYR	0	-0.028	-0.034	61.508	0.000	0.000	0.000	0.000	0.000	0.000
171	B	226	VAL	0	0.002	0.007	58.159	0.000	0.000	0.000	0.000	0.000	0.000
172	B	227	GLY	0	0.005	0.018	59.706	0.000	0.000	0.000	0.000	0.000	0.000
173	B	228	SER	0	-0.018	-0.017	54.876	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	229	TYR	0	-0.024	-0.028	53.940	0.001	0.001	0.000	0.000	0.000	0.000
175	B	230	VAL	0	0.014	0.017	48.044	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	231	HIS	0	0.016	0.030	51.328	0.001	0.001	0.000	0.000	0.000	0.000
177	B	232	GLY	0	-0.009	-0.020	48.162	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	233	ALA	0	-0.002	-0.011	46.185	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	234	MET	0	-0.045	-0.007	40.707	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	235	HIS	0	0.007	0.008	40.184	0.002	0.002	0.000	0.000	0.000	0.000
181	B	236	SER	0	0.035	-0.012	38.610	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	237	PRO	0	0.003	0.002	38.968	0.001	0.001	0.000	0.000	0.000	0.000
183	B	238	SER	0	-0.019	-0.003	36.700	0.001	0.001	0.000	0.000	0.000	0.000
184	B	239	LEU	0	-0.106	-0.042	37.034	0.000	0.000	0.000	0.000	0.000	0.000
185	B	240	HIS	0	0.067	0.021	40.455	0.002	0.002	0.000	0.000	0.000	0.000
186	B	241	ASN	0	-0.008	-0.002	43.829	0.000	0.000	0.000	0.000	0.000	0.000
187	B	242	LEU	0	-0.051	0.006	41.796	0.000	0.000	0.000	0.000	0.000	0.000
188	B	243	VAL	0	-0.002	0.005	45.228	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	244	LEU	0	0.003	-0.002	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	245	GLY	0	0.056	0.020	44.771	0.000	0.000	0.000	0.000	0.000	0.000
191	B	246	LYS	1	0.879	0.949	45.472	0.062	0.062	0.000	0.000	0.000	0.000
192	B	247	TYR	0	-0.027	-0.025	47.542	0.000	0.000	0.000	0.000	0.000	0.000
193	B	248	GLY	0	0.021	0.015	50.986	0.000	0.000	0.000	0.000	0.000	0.000
194	B	249	ALA	0	-0.023	-0.002	52.254	0.000	0.000	0.000	0.000	0.000	0.000
195	B	250	LEU	0	0.001	-0.003	54.396	0.000	0.000	0.000	0.000	0.000	0.000
196	B	251	VAL	0	0.011	-0.004	57.758	0.000	0.000	0.000	0.000	0.000	0.000
197	B	252	ILE	0	-0.024	-0.007	60.925	0.000	0.000	0.000	0.000	0.000	0.000
198	B	253	CYS	0	-0.050	-0.032	63.371	0.000	0.000	0.000	0.000	0.000	0.000
199	B	254	GLU	-1	-0.879	-0.922	66.538	-0.020	-0.020	0.000	0.000	0.000	0.000
200	B	255	THR	0	-0.028	-0.060	67.912	0.000	0.000	0.000	0.000	0.000	0.000
201	B	256	SER	0	0.025	0.012	70.029	0.000	0.000	0.000	0.000	0.000	0.000
202	B	257	GLU	-1	-0.955	-0.959	70.190	-0.017	-0.017	0.000	0.000	0.000	0.000
203	B	258	LEU	0	-0.016	-0.011	67.765	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	259	LYS	1	1.071	1.014	59.309	0.023	0.023	0.000	0.000	0.000	0.000
205	B	260	ALA	0	-0.118	-0.062	63.107	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	261	ASN	0	0.014	0.018	64.191	0.000	0.000	0.000	0.000	0.000	0.000
207	B	262	LEU	0	0.062	0.033	64.545	0.000	0.000	0.000	0.000	0.000	0.000
208	B	263	ALA	0	0.003	0.021	59.655	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	264	ASP	-1	-0.770	-0.868	60.648	-0.029	-0.029	0.000	0.000	0.000	0.000
210	B	265	LEU	0	0.026	0.034	62.225	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	266	GLY	0	0.029	0.002	61.398	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	267	ARG	1	0.784	0.873	56.350	0.030	0.030	0.000	0.000	0.000	0.000
213	B	268	ARG	1	0.892	0.931	59.293	0.026	0.026	0.000	0.000	0.000	0.000
214	B	269	LEU	0	0.039	0.032	61.924	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	270	GLY	0	0.030	0.009	58.440	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	271	GLN	0	-0.032	-0.030	57.576	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	272	HIS	0	0.061	0.028	59.062	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	273	VAL	0	0.013	0.008	58.804	0.000	0.000	0.000	0.000	0.000	0.000
219	B	274	VAL	0	-0.056	-0.039	54.597	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	275	GLY	0	-0.040	-0.033	57.545	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	276	MET	0	0.023	0.018	59.531	0.000	0.000	0.000	0.000	0.000	0.000
222	B	277	ALA	0	-0.081	-0.027	59.321	0.000	0.000	0.000	0.000	0.000	0.000
223	B	278	PRO	0	0.017	0.032	61.047	0.000	0.000	0.000	0.000	0.000	0.000
224	B	279	LEU	0	-0.020	-0.021	62.569	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	280	SER	0	-0.042	-0.021	64.724	0.001	0.001	0.000	0.000	0.000	0.000
226	B	281	VAL	0	0.041	0.027	66.755	0.000	0.000	0.000	0.000	0.000	0.000
227	B	282	GLY	0	-0.002	0.003	68.535	0.000	0.000	0.000	0.000	0.000	0.000
228	B	283	SER	0	0.013	-0.028	72.039	0.000	0.000	0.000	0.000	0.000	0.000
229	B	284	LEU	0	-0.027	-0.015	74.238	0.000	0.000	0.000	0.000	0.000	0.000
230	B	285	ASP	-1	-0.911	-0.929	76.791	-0.018	-0.018	0.000	0.000	0.000	0.000
231	B	286	ASP	-1	-0.944	-0.964	76.032	-0.021	-0.021	0.000	0.000	0.000	0.000
232	B	287	GLU	-1	-0.928	-0.965	78.414	-0.019	-0.019	0.000	0.000	0.000	0.000
233	B	288	PRO	0	-0.040	-0.037	75.735	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	289	GLY	0	0.044	0.020	73.996	0.000	0.000	0.000	0.000	0.000	0.000
235	B	290	GLY	0	-0.056	-0.021	73.329	0.000	0.000	0.000	0.000	0.000	0.000
236	B	291	GLU	-1	-0.961	-1.002	68.454	-0.029	-0.029	0.000	0.000	0.000	0.000
237	B	292	ALA	0	-0.021	-0.006	67.904	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	293	GLU	-1	-0.824	-0.868	69.418	-0.025	-0.025	0.000	0.000	0.000	0.000
239	B	294	THR	0	0.008	-0.013	67.389	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	295	LYS	1	0.826	0.915	67.525	0.023	0.023	0.000	0.000	0.000	0.000
241	B	296	MET	0	-0.010	-0.023	63.994	0.000	0.000	0.000	0.000	0.000	0.000
242	B	297	LEU	0	-0.028	-0.010	68.067	0.000	0.000	0.000	0.000	0.000	0.000
243	B	298	SER	0	0.039	0.029	71.196	0.000	0.000	0.000	0.000	0.000	0.000
244	B	299	GLN	0	-0.028	-0.022	65.112	0.000	0.000	0.000	0.000	0.000	0.000
245	B	300	PRO	0	-0.002	0.007	69.289	0.000	0.000	0.000	0.000	0.000	0.000
246	B	301	TYR	0	-0.012	-0.022	65.535	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	302	LEU	0	0.019	-0.002	60.751	0.000	0.000	0.000	0.000	0.000	0.000
248	B	303	LEU	0	-0.130	-0.071	61.996	0.000	0.000	0.000	0.000	0.000	0.000
249	B	304	ASP	-1	-0.831	-0.903	66.012	-0.023	-0.023	0.000	0.000	0.000	0.000
250	B	305	PRO	0	-0.001	0.002	68.513	0.000	0.000	0.000	0.000	0.000	0.000
251	B	306	SER	0	-0.073	-0.040	70.977	0.000	0.000	0.000	0.000	0.000	0.000
252	B	307	ILE	0	-0.041	0.001	72.270	0.001	0.001	0.000	0.000	0.000	0.000
253	B	308	THR	0	0.056	0.029	72.263	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	309	LEU	0	-0.003	-0.012	66.321	0.000	0.000	0.000	0.000	0.000	0.000
255	B	310	GLY	0	0.014	-0.001	70.205	0.000	0.000	0.000	0.000	0.000	0.000
256	B	311	GLN	0	0.029	0.011	72.883	0.000	0.000	0.000	0.000	0.000	0.000
257	B	312	TYR	0	-0.005	0.009	66.606	0.000	0.000	0.000	0.000	0.000	0.000
258	B	313	VAL	0	-0.014	-0.022	68.621	0.000	0.000	0.000	0.000	0.000	0.000
259	B	314	GLN	0	0.033	0.027	71.000	0.000	0.000	0.000	0.000	0.000	0.000
260	B	315	PRO	0	-0.037	-0.025	73.877	0.001	0.001	0.000	0.000	0.000	0.000
261	B	316	HIS	0	-0.092	-0.041	69.843	0.000	0.000	0.000	0.000	0.000	0.000
262	B	317	GLY	0	0.043	0.038	71.871	0.000	0.000	0.000	0.000	0.000	0.000
263	B	318	VAL	0	-0.060	-0.024	67.605	0.000	0.000	0.000	0.000	0.000	0.000
264	B	319	SER	0	0.060	0.044	70.929	0.000	0.000	0.000	0.000	0.000	0.000
265	B	320	VAL	0	-0.020	-0.029	66.029	0.000	0.000	0.000	0.000	0.000	0.000
266	B	321	VAL	0	0.032	0.011	66.745	0.000	0.000	0.000	0.000	0.000	0.000
267	B	322	ASP	-1	-0.793	-0.858	63.618	-0.029	-0.029	0.000	0.000	0.000	0.000
268	B	323	PHE	0	-0.034	-0.014	60.673	0.000	0.000	0.000	0.000	0.000	0.000
269	B	324	VAL	0	-0.037	-0.010	55.585	0.000	0.000	0.000	0.000	0.000	0.000
270	B	325	ARG	1	0.862	0.929	55.438	0.041	0.041	0.000	0.000	0.000	0.000
271	B	326	PHE	0	-0.039	-0.025	49.927	0.000	0.000	0.000	0.000	0.000	0.000
272	B	327	GLU	-1	-0.772	-0.867	51.243	-0.047	-0.047	0.000	0.000	0.000	0.000
273	B	328	CYS	0	-0.025	-0.022	45.143	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	329	GLY	0	-0.018	-0.005	47.163	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	330	GLU	-1	-0.797	-0.862	47.706	-0.045	-0.045	0.000	0.000	0.000	0.000
276	B	331	GLY	0	0.005	-0.005	50.408	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:56:SER)