FMO DATABASE

FMODB ID: JQZ39

Calculation Name: 5SY5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5SY5

Chain ID: B

ChEMBL ID:

UniProt ID: P53762

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3633655.712647
FMO2-HF: Nuclear repulsion	3523790.840945
FMO2-HF: Total energy	-109864.871702
FMO2-MP2: Total energy	-110190.271906

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:52:ASN)

Summations of interaction energy for fragment #1(B:52:ASN)

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.
-46.023	-46.327	13.954	-6.504	-7.148	0.067

Interaction energy analysis for fragmet #1(B:52:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / q_NPA : 0.045

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	54	ALA	0	0.048	0.019	3.025	-2.784	0.220	0.209	-1.488	-1.725	0.009
4	B	55	ARG	1	0.895	0.951	1.836	-36.551	-40.017	13.746	-5.001	-5.280	0.058
5	B	56	TRP	0	0.054	0.023	5.074	-0.929	-0.771	-0.001	-0.015	-0.143	0.000
6	B	57	ARG	1	0.935	0.975	7.102	-0.780	-0.780	0.000	0.000	0.000	0.000
7	B	58	ARG	1	0.988	0.983	5.899	-4.018	-4.018	0.000	0.000	0.000	0.000
8	B	59	GLY	0	-0.011	0.009	9.181	-0.189	-0.189	0.000	0.000	0.000	0.000
9	B	60	LYS	1	0.939	0.970	10.982	-0.655	-0.655	0.000	0.000	0.000	0.000
10	B	61	GLU	-1	-0.830	-0.929	12.260	1.148	1.148	0.000	0.000	0.000	0.000
11	B	62	ASN	0	-0.014	-0.008	12.540	-0.210	-0.210	0.000	0.000	0.000	0.000
12	B	63	LEU	0	0.004	0.009	15.047	-0.075	-0.075	0.000	0.000	0.000	0.000
13	B	64	GLU	-1	-0.900	-0.946	17.242	0.337	0.337	0.000	0.000	0.000	0.000
14	B	65	PHE	0	-0.027	-0.032	16.699	-0.034	-0.034	0.000	0.000	0.000	0.000
15	B	66	PHE	0	0.013	0.007	19.578	-0.047	-0.047	0.000	0.000	0.000	0.000
16	B	67	GLU	-1	-0.787	-0.887	21.402	0.379	0.379	0.000	0.000	0.000	0.000
17	B	68	LEU	0	-0.025	-0.010	22.891	-0.038	-0.038	0.000	0.000	0.000	0.000
18	B	69	ALA	0	-0.002	-0.014	24.031	-0.031	-0.031	0.000	0.000	0.000	0.000
19	B	70	LYS	1	0.786	0.879	23.711	-0.447	-0.447	0.000	0.000	0.000	0.000
20	B	71	LEU	0	-0.030	-0.007	27.506	-0.029	-0.029	0.000	0.000	0.000	0.000
21	B	72	LEU	0	-0.054	-0.006	27.717	-0.022	-0.022	0.000	0.000	0.000	0.000
22	B	73	PRO	0	-0.040	-0.004	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	74	LEU	0	0.011	-0.009	31.733	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	75	PRO	0	0.040	0.017	33.906	0.004	0.004	0.000	0.000	0.000	0.000
25	B	76	GLY	0	0.065	0.035	31.662	0.016	0.016	0.000	0.000	0.000	0.000
26	B	77	ALA	0	-0.010	0.004	30.617	0.027	0.027	0.000	0.000	0.000	0.000
27	B	78	ILE	0	0.015	0.010	31.149	0.019	0.019	0.000	0.000	0.000	0.000
28	B	79	SER	0	0.019	-0.002	28.905	0.026	0.026	0.000	0.000	0.000	0.000
29	B	80	SER	0	-0.035	-0.039	26.369	0.036	0.036	0.000	0.000	0.000	0.000
30	B	81	GLN	0	-0.078	-0.026	25.813	0.024	0.024	0.000	0.000	0.000	0.000
31	B	82	LEU	0	-0.022	0.014	25.872	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	83	ASP	-1	-0.784	-0.872	22.760	0.598	0.598	0.000	0.000	0.000	0.000
33	B	84	LYS	1	0.869	0.923	15.387	-1.128	-1.128	0.000	0.000	0.000	0.000
34	B	85	ALA	0	0.020	0.009	21.358	-0.038	-0.038	0.000	0.000	0.000	0.000
35	B	86	SER	0	0.016	-0.026	23.849	-0.062	-0.062	0.000	0.000	0.000	0.000
36	B	87	ILE	0	0.001	0.020	22.358	-0.033	-0.033	0.000	0.000	0.000	0.000
37	B	88	VAL	0	0.015	0.019	22.298	-0.040	-0.040	0.000	0.000	0.000	0.000
38	B	89	ARG	1	0.861	0.932	25.501	-0.379	-0.379	0.000	0.000	0.000	0.000
39	B	90	LEU	0	0.036	0.038	28.732	-0.032	-0.032	0.000	0.000	0.000	0.000
40	B	91	SER	0	0.020	-0.003	27.106	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	92	VAL	0	-0.032	-0.021	27.698	-0.029	-0.029	0.000	0.000	0.000	0.000
42	B	93	THR	0	-0.032	-0.044	30.423	-0.026	-0.026	0.000	0.000	0.000	0.000
43	B	94	TYR	0	0.076	0.049	32.621	-0.026	-0.026	0.000	0.000	0.000	0.000
44	B	95	LEU	0	-0.015	-0.012	30.142	-0.020	-0.020	0.000	0.000	0.000	0.000
45	B	96	ARG	1	0.776	0.852	33.798	-0.190	-0.190	0.000	0.000	0.000	0.000
46	B	97	LEU	0	0.024	0.023	36.389	-0.014	-0.014	0.000	0.000	0.000	0.000
47	B	98	ARG	1	0.958	0.978	37.150	-0.149	-0.149	0.000	0.000	0.000	0.000
48	B	99	ARG	1	0.923	0.958	36.847	-0.116	-0.116	0.000	0.000	0.000	0.000
49	B	100	PHE	0	0.011	0.005	40.171	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	101	ALA	0	0.031	0.021	42.217	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	102	ALA	0	-0.039	-0.011	42.954	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	103	LEU	0	-0.030	-0.017	43.150	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	104	GLY	0	0.021	0.000	46.230	0.005	0.005	0.000	0.000	0.000	0.000
54	B	105	ALA	0	-0.033	0.010	49.528	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	106	PRO	0	0.022	0.006	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	107	PRO	0	0.021	0.002	47.427	0.004	0.004	0.000	0.000	0.000	0.000
57	B	108	TRP	0	-0.014	-0.013	43.887	0.001	0.001	0.000	0.000	0.000	0.000
58	B	109	GLY	0	-0.035	-0.005	46.832	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	135	GLU	-1	-0.778	-0.887	53.688	0.099	0.099	0.000	0.000	0.000	0.000
60	B	136	GLN	0	-0.060	-0.052	48.988	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	137	HIS	0	-0.017	-0.010	49.083	0.009	0.009	0.000	0.000	0.000	0.000
62	B	138	LEU	0	-0.001	0.008	50.575	0.004	0.004	0.000	0.000	0.000	0.000
63	B	139	GLY	0	0.017	0.007	47.750	0.000	0.000	0.000	0.000	0.000	0.000
64	B	140	GLY	0	0.033	0.015	47.901	0.003	0.003	0.000	0.000	0.000	0.000
65	B	141	HIS	0	-0.034	-0.025	48.681	0.004	0.004	0.000	0.000	0.000	0.000
66	B	142	ILE	0	0.006	0.014	50.855	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	143	LEU	0	-0.026	-0.014	45.294	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	144	GLN	0	-0.029	-0.010	49.519	0.005	0.005	0.000	0.000	0.000	0.000
69	B	145	SER	0	-0.045	-0.033	51.522	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	146	LEU	0	-0.073	-0.033	51.270	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	147	ASP	-1	-0.858	-0.901	52.754	0.120	0.120	0.000	0.000	0.000	0.000
72	B	148	GLY	0	0.012	-0.003	51.295	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	149	PHE	0	-0.047	-0.008	46.371	0.005	0.005	0.000	0.000	0.000	0.000
74	B	150	VAL	0	0.043	0.019	47.060	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	151	PHE	0	-0.035	-0.032	44.185	0.010	0.010	0.000	0.000	0.000	0.000
76	B	152	ALA	0	0.004	0.002	43.116	-0.009	-0.009	0.000	0.000	0.000	0.000
77	B	153	LEU	0	-0.019	0.004	42.257	0.010	0.010	0.000	0.000	0.000	0.000
78	B	154	ASN	0	-0.003	-0.019	38.249	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	155	GLN	0	0.039	0.010	39.046	0.001	0.001	0.000	0.000	0.000	0.000
80	B	156	GLU	-1	-0.797	-0.858	36.920	0.161	0.161	0.000	0.000	0.000	0.000
81	B	157	GLY	0	0.042	0.028	40.810	0.002	0.002	0.000	0.000	0.000	0.000
82	B	158	LYS	1	0.853	0.928	33.891	-0.212	-0.212	0.000	0.000	0.000	0.000
83	B	159	PHE	0	0.037	0.022	38.542	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	160	LEU	0	-0.055	-0.031	37.251	0.013	0.013	0.000	0.000	0.000	0.000
85	B	161	TYR	0	-0.018	-0.028	38.416	0.003	0.003	0.000	0.000	0.000	0.000
86	B	162	ILE	0	0.012	0.007	39.942	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	163	SER	0	0.041	0.041	41.231	0.008	0.008	0.000	0.000	0.000	0.000
88	B	164	GLU	-1	-0.796	-0.901	40.422	0.181	0.181	0.000	0.000	0.000	0.000
89	B	165	THR	0	0.020	0.012	42.354	0.008	0.008	0.000	0.000	0.000	0.000
90	B	166	VAL	0	-0.016	-0.001	41.832	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	167	SER	0	-0.027	-0.020	41.489	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	168	ILE	0	-0.012	-0.002	43.421	0.001	0.001	0.000	0.000	0.000	0.000
93	B	169	TYR	0	-0.017	-0.011	47.054	0.001	0.001	0.000	0.000	0.000	0.000
94	B	170	LEU	0	-0.025	-0.017	45.109	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	171	GLY	0	0.017	0.021	43.532	0.001	0.001	0.000	0.000	0.000	0.000
96	B	172	LEU	0	-0.032	-0.004	40.015	0.011	0.011	0.000	0.000	0.000	0.000
97	B	173	SER	0	0.045	0.013	35.600	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	174	GLN	0	-0.018	-0.030	37.084	0.011	0.011	0.000	0.000	0.000	0.000
99	B	175	VAL	0	-0.009	0.001	31.505	0.001	0.001	0.000	0.000	0.000	0.000
100	B	176	GLU	-1	-0.826	-0.879	32.911	0.270	0.270	0.000	0.000	0.000	0.000
101	B	177	LEU	0	0.028	0.019	34.498	0.000	0.000	0.000	0.000	0.000	0.000
102	B	178	THR	0	-0.032	-0.023	34.767	-0.012	-0.012	0.000	0.000	0.000	0.000
103	B	179	GLY	0	-0.019	-0.023	33.338	0.021	0.021	0.000	0.000	0.000	0.000
104	B	180	SER	0	-0.059	-0.024	34.311	0.005	0.005	0.000	0.000	0.000	0.000
105	B	181	SER	0	-0.096	-0.095	35.713	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	182	VAL	0	0.068	0.016	38.724	0.005	0.005	0.000	0.000	0.000	0.000
107	B	183	PHE	0	0.021	-0.003	41.661	0.000	0.000	0.000	0.000	0.000	0.000
108	B	184	ASP	-1	-0.844	-0.868	36.908	0.209	0.209	0.000	0.000	0.000	0.000
109	B	185	TYR	0	-0.062	-0.079	36.789	0.005	0.005	0.000	0.000	0.000	0.000
110	B	186	ILE	0	-0.042	-0.001	42.516	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	187	HIS	0	-0.012	-0.018	45.173	0.007	0.007	0.000	0.000	0.000	0.000
112	B	188	PRO	0	-0.017	-0.003	45.658	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	189	GLY	0	0.057	0.029	47.518	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	190	ASP	-1	-0.729	-0.843	50.088	0.113	0.113	0.000	0.000	0.000	0.000
115	B	191	HIS	0	-0.041	-0.028	43.825	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	192	SER	0	-0.028	-0.018	48.222	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	193	GLU	-1	-0.805	-0.886	50.989	0.096	0.096	0.000	0.000	0.000	0.000
118	B	194	VAL	0	0.009	-0.007	47.292	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	195	LEU	0	-0.026	-0.011	45.393	0.000	0.000	0.000	0.000	0.000	0.000
120	B	196	GLU	-1	-0.888	-0.915	49.140	0.083	0.083	0.000	0.000	0.000	0.000
121	B	197	GLN	0	-0.033	-0.036	52.000	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	198	LEU	0	0.005	-0.002	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	199	GLY	0	0.003	0.008	49.485	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	200	LEU	0	-0.033	-0.018	44.457	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	244	GLN	0	0.004	-0.018	54.481	0.002	0.002	0.000	0.000	0.000	0.000
126	B	245	GLU	-1	-0.793	-0.884	55.281	0.078	0.078	0.000	0.000	0.000	0.000
127	B	246	ARG	1	0.823	0.917	53.064	-0.086	-0.086	0.000	0.000	0.000	0.000
128	B	247	SER	0	0.052	0.012	55.904	0.002	0.002	0.000	0.000	0.000	0.000
129	B	248	PHE	0	-0.018	0.013	50.334	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	249	PHE	0	0.065	0.025	55.441	0.003	0.003	0.000	0.000	0.000	0.000
131	B	250	VAL	0	0.006	0.001	49.738	0.000	0.000	0.000	0.000	0.000	0.000
132	B	251	ARG	1	0.787	0.875	51.094	-0.107	-0.107	0.000	0.000	0.000	0.000
133	B	252	MET	0	-0.013	-0.009	45.308	0.002	0.002	0.000	0.000	0.000	0.000
134	B	253	LYS	1	0.904	0.958	41.250	-0.187	-0.187	0.000	0.000	0.000	0.000
135	B	254	SER	0	-0.058	-0.050	45.185	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	255	THR	0	-0.011	-0.009	41.283	0.000	0.000	0.000	0.000	0.000	0.000
137	B	256	LEU	0	-0.001	0.016	44.662	0.001	0.001	0.000	0.000	0.000	0.000
138	B	267	GLY	0	0.028	0.006	47.309	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	268	TYR	0	-0.006	-0.007	45.902	0.010	0.010	0.000	0.000	0.000	0.000
140	B	269	LYS	1	0.903	0.956	49.350	-0.154	-0.154	0.000	0.000	0.000	0.000
141	B	270	VAL	0	0.009	0.018	51.248	0.002	0.002	0.000	0.000	0.000	0.000
142	B	271	ILE	0	-0.025	-0.010	49.308	0.000	0.000	0.000	0.000	0.000	0.000
143	B	272	HIS	0	0.016	0.003	52.780	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	273	VAL	0	-0.015	-0.004	50.394	0.003	0.003	0.000	0.000	0.000	0.000
145	B	274	THR	0	-0.016	-0.012	53.197	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	275	GLY	0	0.034	0.007	52.477	0.004	0.004	0.000	0.000	0.000	0.000
147	B	276	ARG	1	0.794	0.880	52.271	-0.085	-0.085	0.000	0.000	0.000	0.000
148	B	277	LEU	0	-0.009	0.009	49.445	0.004	0.004	0.000	0.000	0.000	0.000
149	B	278	ARG	1	0.823	0.924	45.823	-0.103	-0.103	0.000	0.000	0.000	0.000
150	B	279	ALA	0	0.029	0.021	50.554	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	280	ARG	1	0.845	0.899	49.941	-0.079	-0.079	0.000	0.000	0.000	0.000
152	B	281	ALA	0	0.095	0.054	46.834	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	282	LEU	0	-0.072	-0.025	45.143	0.007	0.007	0.000	0.000	0.000	0.000
154	B	283	GLY	0	0.043	0.016	45.452	0.004	0.004	0.000	0.000	0.000	0.000
155	B	284	LEU	0	-0.031	0.002	46.452	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	285	VAL	0	-0.037	-0.022	46.810	0.007	0.007	0.000	0.000	0.000	0.000
157	B	286	ALA	0	0.014	-0.010	48.583	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	287	LEU	0	0.017	0.017	49.301	0.005	0.005	0.000	0.000	0.000	0.000
159	B	288	GLY	0	0.002	-0.004	50.173	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	289	HIS	0	0.043	0.028	51.097	0.005	0.005	0.000	0.000	0.000	0.000
161	B	290	THR	0	0.003	0.001	50.874	0.000	0.000	0.000	0.000	0.000	0.000
162	B	291	LEU	0	-0.056	0.004	53.522	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	292	PRO	0	0.029	0.024	56.544	0.003	0.003	0.000	0.000	0.000	0.000
164	B	293	PRO	0	0.064	0.017	58.067	0.001	0.001	0.000	0.000	0.000	0.000
165	B	294	ALA	0	-0.050	-0.055	60.293	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	295	PRO	0	-0.001	0.013	58.870	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	296	LEU	0	0.015	0.013	59.345	0.003	0.003	0.000	0.000	0.000	0.000
168	B	297	ALA	0	-0.064	-0.027	60.506	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	298	GLU	-1	-0.908	-0.941	57.270	0.114	0.114	0.000	0.000	0.000	0.000
170	B	299	LEU	0	-0.023	-0.033	62.131	0.000	0.000	0.000	0.000	0.000	0.000
171	B	300	PRO	0	0.003	0.016	62.261	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	301	LEU	0	0.014	-0.005	65.494	0.000	0.000	0.000	0.000	0.000	0.000
173	B	302	HIS	0	0.061	0.012	67.553	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	303	GLY	0	0.036	0.020	70.923	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	304	HIS	0	-0.007	-0.005	72.416	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	305	MET	0	-0.025	0.011	66.438	0.001	0.001	0.000	0.000	0.000	0.000
177	B	306	ILE	0	-0.011	0.015	71.843	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	307	VAL	0	-0.006	-0.005	69.900	0.001	0.001	0.000	0.000	0.000	0.000
179	B	308	PHE	0	0.023	-0.001	72.194	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	309	ARG	1	0.925	0.969	71.329	-0.067	-0.067	0.000	0.000	0.000	0.000
181	B	310	LEU	0	-0.015	0.000	71.398	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	311	SER	0	0.017	-0.018	72.193	0.002	0.002	0.000	0.000	0.000	0.000
183	B	312	LEU	0	0.055	0.017	67.426	0.000	0.000	0.000	0.000	0.000	0.000
184	B	313	GLY	0	0.006	0.013	70.670	0.000	0.000	0.000	0.000	0.000	0.000
185	B	314	LEU	0	0.005	-0.006	69.951	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	315	THR	0	0.019	0.039	73.851	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	316	ILE	0	0.028	0.012	76.252	0.002	0.002	0.000	0.000	0.000	0.000
188	B	317	LEU	0	-0.036	-0.022	74.247	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	318	ALA	0	-0.047	-0.032	76.013	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	319	CYS	0	0.014	0.007	76.415	0.001	0.001	0.000	0.000	0.000	0.000
191	B	320	GLU	-1	-0.769	-0.840	73.814	0.068	0.068	0.000	0.000	0.000	0.000
192	B	321	SER	0	0.028	-0.018	77.788	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	322	ARG	1	0.837	0.899	73.218	-0.069	-0.069	0.000	0.000	0.000	0.000
194	B	323	VAL	0	-0.039	-0.017	78.761	0.000	0.000	0.000	0.000	0.000	0.000
195	B	324	SER	0	0.014	-0.011	79.643	0.000	0.000	0.000	0.000	0.000	0.000
196	B	325	ASP	-1	-0.930	-0.955	79.450	0.057	0.057	0.000	0.000	0.000	0.000
197	B	326	HIS	1	0.773	0.876	76.859	-0.059	-0.059	0.000	0.000	0.000	0.000
198	B	327	MET	0	-0.030	0.011	77.771	0.000	0.000	0.000	0.000	0.000	0.000
199	B	328	ASP	-1	-0.837	-0.916	82.727	0.046	0.046	0.000	0.000	0.000	0.000
200	B	329	MET	0	-0.052	-0.003	83.202	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	330	GLY	0	0.097	0.057	84.266	0.001	0.001	0.000	0.000	0.000	0.000
202	B	331	PRO	0	0.005	-0.019	81.534	0.000	0.000	0.000	0.000	0.000	0.000
203	B	332	SER	0	0.002	0.004	83.190	0.001	0.001	0.000	0.000	0.000	0.000
204	B	333	GLU	-1	-0.922	-0.958	85.989	0.046	0.046	0.000	0.000	0.000	0.000
205	B	334	LEU	0	-0.011	0.004	80.250	0.000	0.000	0.000	0.000	0.000	0.000
206	B	335	VAL	0	-0.014	-0.022	80.249	0.000	0.000	0.000	0.000	0.000	0.000
207	B	336	GLY	0	-0.014	-0.008	81.102	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	337	ARG	1	0.877	0.968	82.004	-0.050	-0.050	0.000	0.000	0.000	0.000
209	B	338	SER	0	0.014	-0.001	76.802	0.002	0.002	0.000	0.000	0.000	0.000
210	B	339	CYS	0	0.029	0.013	74.820	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	340	TYR	0	-0.060	-0.055	71.423	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	341	GLN	0	-0.024	0.001	77.540	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	342	PHE	0	0.022	0.005	78.842	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	343	VAL	0	-0.035	0.000	74.249	0.000	0.000	0.000	0.000	0.000	0.000
215	B	344	HIS	0	0.081	0.051	77.240	0.000	0.000	0.000	0.000	0.000	0.000
216	B	345	GLY	0	0.063	0.025	77.072	0.001	0.001	0.000	0.000	0.000	0.000
217	B	346	GLN	0	-0.029	-0.019	75.799	0.001	0.001	0.000	0.000	0.000	0.000
218	B	347	ASP	-1	-0.767	-0.850	73.011	0.058	0.058	0.000	0.000	0.000	0.000
219	B	348	ALA	0	0.035	0.022	72.463	0.002	0.002	0.000	0.000	0.000	0.000
220	B	349	THR	0	0.008	-0.002	71.191	0.002	0.002	0.000	0.000	0.000	0.000
221	B	350	ARG	1	0.829	0.892	68.424	-0.060	-0.060	0.000	0.000	0.000	0.000
222	B	351	ILE	0	0.017	0.017	67.873	0.003	0.003	0.000	0.000	0.000	0.000
223	B	352	ARG	1	0.993	0.998	68.988	-0.061	-0.061	0.000	0.000	0.000	0.000
224	B	353	GLN	0	-0.052	-0.034	62.383	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	354	SER	0	0.012	-0.010	64.549	0.003	0.003	0.000	0.000	0.000	0.000
226	B	355	HIS	0	-0.010	0.006	64.977	0.001	0.001	0.000	0.000	0.000	0.000
227	B	356	LEU	0	-0.022	-0.015	64.301	0.001	0.001	0.000	0.000	0.000	0.000
228	B	357	ASP	-1	-0.792	-0.888	59.614	0.090	0.090	0.000	0.000	0.000	0.000
229	B	358	LEU	0	-0.073	-0.013	60.986	0.003	0.003	0.000	0.000	0.000	0.000
230	B	359	LEU	0	-0.054	-0.033	62.728	0.002	0.002	0.000	0.000	0.000	0.000
231	B	360	ASP	-1	-0.837	-0.884	57.992	0.100	0.100	0.000	0.000	0.000	0.000
232	B	361	LYS	1	0.740	0.841	55.611	-0.094	-0.094	0.000	0.000	0.000	0.000
233	B	362	GLY	0	-0.003	0.013	57.637	0.004	0.004	0.000	0.000	0.000	0.000
234	B	363	GLN	0	-0.042	-0.062	56.957	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	364	VAL	0	-0.043	0.000	59.855	0.001	0.001	0.000	0.000	0.000	0.000
236	B	365	VAL	0	0.002	0.002	60.504	0.000	0.000	0.000	0.000	0.000	0.000
237	B	366	THR	0	0.005	0.007	62.981	0.000	0.000	0.000	0.000	0.000	0.000
238	B	367	GLY	0	0.031	0.015	65.179	0.001	0.001	0.000	0.000	0.000	0.000
239	B	368	TYR	0	0.036	0.021	64.762	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	369	TYR	0	-0.058	-0.028	69.376	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	370	ARG	1	0.829	0.906	72.595	-0.052	-0.052	0.000	0.000	0.000	0.000
242	B	371	TRP	0	0.023	0.003	74.874	0.001	0.001	0.000	0.000	0.000	0.000
243	B	372	LEU	0	-0.026	-0.023	78.306	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	373	GLN	0	-0.001	-0.011	80.973	0.000	0.000	0.000	0.000	0.000	0.000
245	B	374	ARG	1	0.925	0.954	84.663	-0.043	-0.043	0.000	0.000	0.000	0.000
246	B	375	ALA	0	-0.025	-0.003	88.077	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	376	GLY	0	0.066	0.024	88.097	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	377	GLY	0	-0.049	-0.003	84.851	0.001	0.001	0.000	0.000	0.000	0.000
249	B	378	PHE	0	-0.023	-0.036	79.315	0.000	0.000	0.000	0.000	0.000	0.000
250	B	379	VAL	0	0.016	0.026	77.606	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	380	TRP	0	-0.046	-0.036	72.999	0.002	0.002	0.000	0.000	0.000	0.000
252	B	381	LEU	0	-0.001	-0.004	72.507	0.001	0.001	0.000	0.000	0.000	0.000
253	B	382	GLN	0	-0.034	-0.035	64.277	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	383	SER	0	0.011	0.010	68.043	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	384	VAL	0	0.040	0.041	62.208	0.001	0.001	0.000	0.000	0.000	0.000
256	B	385	ALA	0	-0.026	-0.014	64.007	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	386	THR	0	0.017	-0.002	61.721	0.002	0.002	0.000	0.000	0.000	0.000
258	B	387	VAL	0	0.021	0.013	62.767	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	388	ALA	0	-0.023	-0.005	62.913	0.003	0.003	0.000	0.000	0.000	0.000
260	B	397	HIS	0	0.048	0.019	66.382	0.002	0.002	0.000	0.000	0.000	0.000
261	B	398	HIS	0	-0.082	-0.051	67.811	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	399	VAL	0	0.023	0.021	67.496	0.003	0.003	0.000	0.000	0.000	0.000
263	B	400	LEU	0	0.008	0.011	65.783	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	401	TRP	0	0.012	-0.006	67.371	0.003	0.003	0.000	0.000	0.000	0.000
265	B	402	VAL	0	0.040	0.016	66.599	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	403	SER	0	-0.006	-0.006	68.265	0.001	0.001	0.000	0.000	0.000	0.000
267	B	404	HIS	0	0.016	0.011	65.017	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	405	VAL	0	-0.007	-0.015	70.147	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	406	LEU	0	-0.057	-0.029	69.139	0.001	0.001	0.000	0.000	0.000	0.000
270	B	407	SER	0	-0.020	-0.013	73.068	0.000	0.000	0.000	0.000	0.000	0.000
271	B	408	ASN	0	0.018	0.014	76.779	0.001	0.001	0.000	0.000	0.000	0.000
272	B	409	ALA	0	0.016	0.011	80.272	0.000	0.000	0.000	0.000	0.000	0.000
273	B	410	GLU	-1	-0.830	-0.911	78.621	0.050	0.050	0.000	0.000	0.000	0.000
274	B	411	GLY	0	0.026	-0.005	83.012	0.000	0.000	0.000	0.000	0.000	0.000
275	B	412	SER	0	-0.002	-0.013	85.764	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	413	GLN	0	-0.014	0.001	87.771	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	414	THR	0	-0.034	-0.003	87.717	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	415	PRO	0	0.039	0.021	88.170	0.001	0.001	0.000	0.000	0.000	0.000
279	B	416	LEU	0	-0.087	-0.052	83.628	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	417	ASP	-1	-0.852	-0.921	84.990	0.045	0.045	0.000	0.000	0.000	0.000
281	B	418	ALA	0	0.007	0.001	87.116	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	419	PHE	0	-0.046	-0.035	83.764	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	420	GLN	0	-0.048	-0.026	85.316	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	421	LEU	0	0.020	0.011	89.702	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	422	PRO	0	-0.003	0.014	93.452	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:52:ASN)