FMO DATABASE

FMODB ID: NNM1Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3630088.662227
FMO2-HF: Nuclear repulsion	3520225.360597
FMO2-HF: Total energy	-109863.301631
FMO2-MP2: Total energy	-110189.001137

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.
-50.557	-50.352	15.438	-7.555	-8.088	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 : 0.066 / q_NPA : 0.028

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	0.052	0.020	2.948	-2.672	0.528	0.338	-1.668	-1.871	0.009
4	B	55	ARG	1	0.910	0.946	1.792	-39.687	-42.915	15.102	-5.865	-6.009	0.058
5	B	56	TRP	0	0.063	0.032	4.724	-1.192	-1.024	-0.001	-0.021	-0.146	0.000
6	B	57	ARG	1	0.939	0.975	6.870	-0.859	-0.859	0.000	0.000	0.000	0.000
7	B	58	ARG	1	1.005	0.993	5.381	-4.760	-4.695	-0.001	-0.001	-0.062	0.000
8	B	59	GLY	0	-0.014	0.009	8.802	-0.239	-0.239	0.000	0.000	0.000	0.000
9	B	60	LYS	1	0.951	0.970	10.572	-0.911	-0.911	0.000	0.000	0.000	0.000
10	B	61	GLU	-1	-0.854	-0.931	12.105	1.232	1.232	0.000	0.000	0.000	0.000
11	B	62	ASN	0	-0.018	-0.010	11.998	-0.224	-0.224	0.000	0.000	0.000	0.000
12	B	63	LEU	0	-0.004	-0.007	14.232	-0.098	-0.098	0.000	0.000	0.000	0.000
13	B	64	GLU	-1	-0.895	-0.941	16.745	0.392	0.392	0.000	0.000	0.000	0.000
14	B	65	PHE	0	-0.024	-0.023	16.130	-0.046	-0.046	0.000	0.000	0.000	0.000
15	B	66	PHE	0	0.005	-0.001	19.222	-0.057	-0.057	0.000	0.000	0.000	0.000
16	B	67	GLU	-1	-0.773	-0.871	21.045	0.432	0.432	0.000	0.000	0.000	0.000
17	B	68	LEU	0	-0.034	-0.020	22.612	-0.045	-0.045	0.000	0.000	0.000	0.000
18	B	69	ALA	0	0.005	-0.012	23.804	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	70	LYS	1	0.795	0.880	23.409	-0.508	-0.508	0.000	0.000	0.000	0.000
20	B	71	LEU	0	-0.041	-0.015	26.760	-0.032	-0.032	0.000	0.000	0.000	0.000
21	B	72	LEU	0	-0.052	-0.004	27.752	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	73	PRO	0	-0.038	0.000	30.778	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	74	LEU	0	0.000	-0.015	31.360	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	75	PRO	0	0.037	0.014	33.888	0.001	0.001	0.000	0.000	0.000	0.000
25	B	76	GLY	0	0.071	0.036	31.179	0.018	0.018	0.000	0.000	0.000	0.000
26	B	77	ALA	0	-0.015	-0.001	30.312	0.029	0.029	0.000	0.000	0.000	0.000
27	B	78	ILE	0	0.020	0.013	31.076	0.017	0.017	0.000	0.000	0.000	0.000
28	B	79	SER	0	0.033	0.007	28.465	0.028	0.028	0.000	0.000	0.000	0.000
29	B	80	SER	0	-0.018	-0.033	26.171	0.042	0.042	0.000	0.000	0.000	0.000
30	B	81	GLN	0	-0.092	-0.026	25.236	0.031	0.031	0.000	0.000	0.000	0.000
31	B	82	LEU	0	-0.029	0.008	25.655	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	83	ASP	-1	-0.802	-0.898	22.210	0.665	0.665	0.000	0.000	0.000	0.000
33	B	84	LYS	1	0.882	0.935	15.008	-1.297	-1.297	0.000	0.000	0.000	0.000
34	B	85	ALA	0	0.015	0.011	20.959	-0.050	-0.050	0.000	0.000	0.000	0.000
35	B	86	SER	0	0.013	-0.024	23.037	-0.068	-0.068	0.000	0.000	0.000	0.000
36	B	87	ILE	0	0.005	0.025	22.170	-0.039	-0.039	0.000	0.000	0.000	0.000
37	B	88	VAL	0	0.005	0.014	21.867	-0.044	-0.044	0.000	0.000	0.000	0.000
38	B	89	ARG	1	0.873	0.944	25.032	-0.404	-0.404	0.000	0.000	0.000	0.000
39	B	90	LEU	0	0.029	0.016	28.174	-0.035	-0.035	0.000	0.000	0.000	0.000
40	B	91	SER	0	0.035	0.004	26.833	-0.029	-0.029	0.000	0.000	0.000	0.000
41	B	92	VAL	0	-0.036	-0.020	27.477	-0.034	-0.034	0.000	0.000	0.000	0.000
42	B	93	THR	0	-0.043	-0.022	30.118	-0.026	-0.026	0.000	0.000	0.000	0.000
43	B	94	TYR	0	0.088	0.056	32.321	-0.027	-0.027	0.000	0.000	0.000	0.000
44	B	95	LEU	0	-0.006	-0.007	29.893	-0.022	-0.022	0.000	0.000	0.000	0.000
45	B	96	ARG	1	0.817	0.888	33.062	-0.211	-0.211	0.000	0.000	0.000	0.000
46	B	97	LEU	0	0.013	0.022	36.034	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	98	ARG	1	0.972	0.986	36.716	-0.172	-0.172	0.000	0.000	0.000	0.000
48	B	99	ARG	1	0.917	0.950	36.979	-0.134	-0.134	0.000	0.000	0.000	0.000
49	B	100	PHE	0	0.005	0.008	39.793	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	101	ALA	0	0.037	0.013	42.135	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	102	ALA	0	-0.048	-0.008	42.318	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	103	LEU	0	-0.023	-0.015	43.265	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	104	GLY	0	-0.012	-0.006	46.296	0.003	0.003	0.000	0.000	0.000	0.000
54	B	105	ALA	0	-0.028	0.029	49.370	0.000	0.000	0.000	0.000	0.000	0.000
55	B	106	PRO	0	0.000	-0.022	52.016	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	107	PRO	0	0.078	0.019	47.026	0.004	0.004	0.000	0.000	0.000	0.000
57	B	108	TRP	0	-0.065	-0.036	43.980	0.002	0.002	0.000	0.000	0.000	0.000
58	B	109	GLY	0	0.007	0.019	46.452	0.003	0.003	0.000	0.000	0.000	0.000
59	B	135	GLU	-1	-0.853	-0.922	53.710	0.111	0.111	0.000	0.000	0.000	0.000
60	B	136	GLN	0	-0.025	-0.034	48.341	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	137	HIS	0	-0.044	-0.024	48.681	0.009	0.009	0.000	0.000	0.000	0.000
62	B	138	LEU	0	0.029	0.023	50.568	0.002	0.002	0.000	0.000	0.000	0.000
63	B	139	GLY	0	0.024	0.000	47.406	0.000	0.000	0.000	0.000	0.000	0.000
64	B	140	GLY	0	0.030	0.014	47.573	0.003	0.003	0.000	0.000	0.000	0.000
65	B	141	HIS	0	0.040	0.020	48.399	0.004	0.004	0.000	0.000	0.000	0.000
66	B	142	ILE	0	0.000	0.011	50.277	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	143	LEU	0	-0.025	-0.019	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	144	GLN	0	-0.045	-0.022	49.162	0.003	0.003	0.000	0.000	0.000	0.000
69	B	145	SER	0	-0.036	-0.028	50.902	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	146	LEU	0	-0.114	-0.045	50.674	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	147	ASP	-1	-0.863	-0.924	52.944	0.127	0.127	0.000	0.000	0.000	0.000
72	B	148	GLY	0	0.001	-0.008	51.129	0.001	0.001	0.000	0.000	0.000	0.000
73	B	149	PHE	0	-0.074	-0.019	46.034	0.003	0.003	0.000	0.000	0.000	0.000
74	B	150	VAL	0	0.042	0.013	46.684	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	151	PHE	0	-0.018	-0.027	43.791	0.011	0.011	0.000	0.000	0.000	0.000
76	B	152	ALA	0	0.005	0.004	43.174	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	153	LEU	0	-0.020	0.018	42.028	0.011	0.011	0.000	0.000	0.000	0.000
78	B	154	ASN	0	0.006	-0.003	37.979	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	155	GLN	0	0.041	0.010	39.313	0.000	0.000	0.000	0.000	0.000	0.000
80	B	156	GLU	-1	-0.869	-0.929	36.920	0.173	0.173	0.000	0.000	0.000	0.000
81	B	157	GLY	0	0.099	0.040	41.107	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	158	LYS	1	0.863	0.939	33.725	-0.216	-0.216	0.000	0.000	0.000	0.000
83	B	159	PHE	0	0.042	0.008	38.051	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	160	LEU	0	-0.067	-0.043	37.210	0.013	0.013	0.000	0.000	0.000	0.000
85	B	161	TYR	0	-0.004	-0.015	38.503	0.003	0.003	0.000	0.000	0.000	0.000
86	B	162	ILE	0	0.002	0.010	39.383	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	163	SER	0	0.071	0.051	40.665	0.009	0.009	0.000	0.000	0.000	0.000
88	B	164	GLU	-1	-0.823	-0.920	39.713	0.205	0.205	0.000	0.000	0.000	0.000
89	B	165	THR	0	0.024	0.024	41.698	0.007	0.007	0.000	0.000	0.000	0.000
90	B	166	VAL	0	-0.006	0.004	41.495	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	167	SER	0	-0.053	-0.030	41.234	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	168	ILE	0	0.004	0.001	43.205	0.001	0.001	0.000	0.000	0.000	0.000
93	B	169	TYR	0	-0.010	0.006	46.793	0.000	0.000	0.000	0.000	0.000	0.000
94	B	170	LEU	0	-0.039	-0.032	44.566	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	171	GLY	0	0.011	0.010	43.184	0.003	0.003	0.000	0.000	0.000	0.000
96	B	172	LEU	0	-0.025	0.005	39.597	0.011	0.011	0.000	0.000	0.000	0.000
97	B	173	SER	0	0.037	0.014	35.150	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	174	GLN	0	0.013	-0.019	36.799	0.011	0.011	0.000	0.000	0.000	0.000
99	B	175	VAL	0	-0.027	-0.009	31.376	0.001	0.001	0.000	0.000	0.000	0.000
100	B	176	GLU	-1	-0.861	-0.922	32.976	0.290	0.290	0.000	0.000	0.000	0.000
101	B	177	LEU	0	0.025	0.025	34.258	0.000	0.000	0.000	0.000	0.000	0.000
102	B	178	THR	0	-0.006	-0.011	34.519	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	179	GLY	0	-0.023	-0.032	33.190	0.021	0.021	0.000	0.000	0.000	0.000
104	B	180	SER	0	-0.059	-0.029	33.962	0.005	0.005	0.000	0.000	0.000	0.000
105	B	181	SER	0	-0.099	-0.053	35.389	-0.020	-0.020	0.000	0.000	0.000	0.000
106	B	182	VAL	0	0.084	0.029	38.172	0.005	0.005	0.000	0.000	0.000	0.000
107	B	183	PHE	0	0.015	0.000	41.313	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	184	ASP	-1	-0.874	-0.908	36.487	0.220	0.220	0.000	0.000	0.000	0.000
109	B	185	TYR	0	-0.072	-0.071	36.270	0.006	0.006	0.000	0.000	0.000	0.000
110	B	186	ILE	0	-0.059	-0.012	41.982	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	187	HIS	0	-0.008	-0.029	44.927	0.005	0.005	0.000	0.000	0.000	0.000
112	B	188	PRO	0	0.013	0.008	45.152	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	189	GLY	0	0.001	-0.003	47.047	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	190	ASP	-1	-0.706	-0.826	49.800	0.118	0.118	0.000	0.000	0.000	0.000
115	B	191	HIS	0	-0.057	-0.038	43.273	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	192	SER	0	0.016	0.012	48.154	0.001	0.001	0.000	0.000	0.000	0.000
117	B	193	GLU	-1	-0.808	-0.896	50.717	0.103	0.103	0.000	0.000	0.000	0.000
118	B	194	VAL	0	0.037	0.011	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	195	LEU	0	-0.051	-0.032	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	196	GLU	-1	-0.907	-0.935	48.704	0.089	0.089	0.000	0.000	0.000	0.000
121	B	197	GLN	0	-0.044	-0.031	51.408	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	198	LEU	0	0.010	-0.006	45.586	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	199	GLY	0	-0.015	0.000	49.250	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	200	LEU	0	-0.042	-0.011	44.439	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	244	GLN	0	-0.008	-0.020	54.767	0.002	0.002	0.000	0.000	0.000	0.000
126	B	245	GLU	-1	-0.784	-0.882	55.397	0.084	0.084	0.000	0.000	0.000	0.000
127	B	246	ARG	1	0.830	0.916	52.832	-0.092	-0.092	0.000	0.000	0.000	0.000
128	B	247	SER	0	0.047	-0.003	55.708	0.002	0.002	0.000	0.000	0.000	0.000
129	B	248	PHE	0	-0.011	0.025	49.921	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	249	PHE	0	0.053	0.020	54.977	0.003	0.003	0.000	0.000	0.000	0.000
131	B	250	VAL	0	0.020	0.012	49.218	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	251	ARG	1	0.777	0.877	50.482	-0.114	-0.114	0.000	0.000	0.000	0.000
133	B	252	MET	0	-0.010	0.002	44.785	0.003	0.003	0.000	0.000	0.000	0.000
134	B	253	LYS	1	0.927	0.966	40.531	-0.200	-0.200	0.000	0.000	0.000	0.000
135	B	254	SER	0	-0.023	-0.006	44.561	0.000	0.000	0.000	0.000	0.000	0.000
136	B	255	THR	0	-0.009	-0.011	41.137	0.001	0.001	0.000	0.000	0.000	0.000
137	B	256	LEU	0	-0.006	0.012	44.502	0.002	0.002	0.000	0.000	0.000	0.000
138	B	267	GLY	0	0.014	-0.002	47.748	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	268	TYR	0	-0.003	-0.009	45.305	0.011	0.011	0.000	0.000	0.000	0.000
140	B	269	LYS	1	0.907	0.954	49.140	-0.163	-0.163	0.000	0.000	0.000	0.000
141	B	270	VAL	0	0.002	0.010	50.861	0.002	0.002	0.000	0.000	0.000	0.000
142	B	271	ILE	0	-0.051	-0.027	49.002	0.000	0.000	0.000	0.000	0.000	0.000
143	B	272	HIS	0	0.013	0.003	52.382	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	273	VAL	0	0.003	0.003	50.001	0.004	0.004	0.000	0.000	0.000	0.000
145	B	274	THR	0	-0.018	-0.003	52.856	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	275	GLY	0	0.028	0.000	52.374	0.005	0.005	0.000	0.000	0.000	0.000
147	B	276	ARG	1	0.803	0.886	51.961	-0.094	-0.094	0.000	0.000	0.000	0.000
148	B	277	LEU	0	-0.010	0.005	49.360	0.004	0.004	0.000	0.000	0.000	0.000
149	B	278	ARG	1	0.882	0.956	45.397	-0.112	-0.112	0.000	0.000	0.000	0.000
150	B	279	ALA	0	0.059	0.033	51.014	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	280	ARG	1	0.905	0.969	49.407	-0.087	-0.087	0.000	0.000	0.000	0.000
152	B	281	ALA	0	-0.012	-0.002	46.117	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	282	LEU	0	-0.071	-0.036	44.851	0.007	0.007	0.000	0.000	0.000	0.000
154	B	283	GLY	0	0.015	-0.009	45.262	0.003	0.003	0.000	0.000	0.000	0.000
155	B	284	LEU	0	-0.036	-0.007	45.940	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	285	VAL	0	-0.037	-0.028	46.456	0.007	0.007	0.000	0.000	0.000	0.000
157	B	286	ALA	0	0.007	-0.009	48.325	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	287	LEU	0	0.018	0.016	49.126	0.006	0.006	0.000	0.000	0.000	0.000
159	B	288	GLY	0	-0.002	0.007	49.783	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	289	HIS	0	0.063	0.032	50.754	0.004	0.004	0.000	0.000	0.000	0.000
161	B	290	THR	0	0.018	-0.001	50.885	0.001	0.001	0.000	0.000	0.000	0.000
162	B	291	LEU	0	-0.049	0.006	53.495	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	292	PRO	0	0.062	0.027	56.803	0.003	0.003	0.000	0.000	0.000	0.000
164	B	293	PRO	0	0.036	0.013	56.889	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	294	ALA	0	-0.031	-0.018	59.982	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	295	PRO	0	-0.022	-0.040	58.805	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	296	LEU	0	0.022	0.033	59.269	0.003	0.003	0.000	0.000	0.000	0.000
168	B	297	ALA	0	-0.011	-0.004	59.895	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	298	GLU	-1	-0.928	-0.967	56.918	0.123	0.123	0.000	0.000	0.000	0.000
170	B	299	LEU	0	-0.025	-0.020	61.830	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	300	PRO	0	-0.029	0.003	62.164	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	301	LEU	0	0.009	0.007	65.348	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	302	HIS	0	0.097	0.019	67.252	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	303	GLY	0	0.016	0.021	70.274	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	304	HIS	0	-0.029	-0.030	72.285	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	305	MET	0	-0.022	0.008	66.283	0.001	0.001	0.000	0.000	0.000	0.000
177	B	306	ILE	0	-0.031	0.018	71.884	0.000	0.000	0.000	0.000	0.000	0.000
178	B	307	VAL	0	0.012	0.002	69.871	0.001	0.001	0.000	0.000	0.000	0.000
179	B	308	PHE	0	0.001	-0.016	71.822	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	309	ARG	1	0.938	0.981	71.273	-0.071	-0.071	0.000	0.000	0.000	0.000
181	B	310	LEU	0	0.010	0.009	71.180	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	311	SER	0	0.014	-0.016	71.624	0.003	0.003	0.000	0.000	0.000	0.000
183	B	312	LEU	0	0.059	0.021	66.784	0.000	0.000	0.000	0.000	0.000	0.000
184	B	313	GLY	0	0.006	0.013	70.001	0.001	0.001	0.000	0.000	0.000	0.000
185	B	314	LEU	0	0.000	0.000	69.396	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	315	THR	0	0.016	0.034	73.340	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	316	ILE	0	0.009	0.003	75.757	0.002	0.002	0.000	0.000	0.000	0.000
188	B	317	LEU	0	-0.037	-0.021	73.939	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	318	ALA	0	-0.035	-0.027	76.072	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	319	CYS	0	0.015	0.008	76.250	0.002	0.002	0.000	0.000	0.000	0.000
191	B	320	GLU	-1	-0.754	-0.841	73.873	0.073	0.073	0.000	0.000	0.000	0.000
192	B	321	SER	0	0.045	-0.012	77.688	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	322	ARG	1	0.871	0.906	72.803	-0.075	-0.075	0.000	0.000	0.000	0.000
194	B	323	VAL	0	-0.034	-0.004	78.587	0.000	0.000	0.000	0.000	0.000	0.000
195	B	324	SER	0	0.016	-0.005	79.483	0.000	0.000	0.000	0.000	0.000	0.000
196	B	325	ASP	-1	-0.951	-0.959	79.471	0.061	0.061	0.000	0.000	0.000	0.000
197	B	326	HIS	1	0.776	0.881	76.747	-0.065	-0.065	0.000	0.000	0.000	0.000
198	B	327	MET	0	-0.030	0.006	77.196	0.000	0.000	0.000	0.000	0.000	0.000
199	B	328	ASP	-1	-0.821	-0.914	82.328	0.050	0.050	0.000	0.000	0.000	0.000
200	B	329	MET	0	-0.047	-0.006	82.931	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	330	GLY	0	0.083	0.042	83.823	0.001	0.001	0.000	0.000	0.000	0.000
202	B	331	PRO	0	-0.040	-0.032	81.108	0.000	0.000	0.000	0.000	0.000	0.000
203	B	332	SER	0	0.010	0.003	82.882	0.001	0.001	0.000	0.000	0.000	0.000
204	B	333	GLU	-1	-0.944	-0.966	86.008	0.050	0.050	0.000	0.000	0.000	0.000
205	B	334	LEU	0	-0.001	0.008	79.980	0.000	0.000	0.000	0.000	0.000	0.000
206	B	335	VAL	0	-0.015	-0.011	80.145	0.001	0.001	0.000	0.000	0.000	0.000
207	B	336	GLY	0	-0.024	-0.013	80.983	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	337	ARG	1	0.899	0.981	81.853	-0.053	-0.053	0.000	0.000	0.000	0.000
209	B	338	SER	0	0.035	0.005	76.702	0.002	0.002	0.000	0.000	0.000	0.000
210	B	339	CYS	0	0.028	0.007	74.512	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	340	TYR	0	-0.036	-0.053	71.042	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	341	GLN	0	-0.055	-0.023	77.057	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	342	PHE	0	0.037	0.014	78.524	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	343	VAL	0	-0.049	-0.004	74.088	0.000	0.000	0.000	0.000	0.000	0.000
215	B	344	HIS	0	0.094	0.056	77.104	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	345	GLY	0	0.061	0.024	77.043	0.001	0.001	0.000	0.000	0.000	0.000
217	B	346	GLN	0	-0.041	-0.029	75.707	0.000	0.000	0.000	0.000	0.000	0.000
218	B	347	ASP	-1	-0.773	-0.852	72.706	0.062	0.062	0.000	0.000	0.000	0.000
219	B	348	ALA	0	0.051	0.040	72.375	0.002	0.002	0.000	0.000	0.000	0.000
220	B	349	THR	0	0.005	-0.005	70.905	0.002	0.002	0.000	0.000	0.000	0.000
221	B	350	ARG	1	0.830	0.890	68.123	-0.064	-0.064	0.000	0.000	0.000	0.000
222	B	351	ILE	0	0.025	0.010	67.791	0.003	0.003	0.000	0.000	0.000	0.000
223	B	352	ARG	1	0.988	0.999	68.765	-0.064	-0.064	0.000	0.000	0.000	0.000
224	B	353	GLN	0	-0.034	-0.021	62.292	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	354	SER	0	0.019	-0.002	64.194	0.002	0.002	0.000	0.000	0.000	0.000
226	B	355	HIS	0	0.019	0.021	64.563	0.001	0.001	0.000	0.000	0.000	0.000
227	B	356	LEU	0	-0.054	-0.029	64.039	0.001	0.001	0.000	0.000	0.000	0.000
228	B	357	ASP	-1	-0.795	-0.901	59.296	0.095	0.095	0.000	0.000	0.000	0.000
229	B	358	LEU	0	-0.076	-0.019	60.629	0.003	0.003	0.000	0.000	0.000	0.000
230	B	359	LEU	0	-0.062	-0.040	62.338	0.002	0.002	0.000	0.000	0.000	0.000
231	B	360	ASP	-1	-0.865	-0.895	57.656	0.104	0.104	0.000	0.000	0.000	0.000
232	B	361	LYS	1	0.769	0.861	55.090	-0.099	-0.099	0.000	0.000	0.000	0.000
233	B	362	GLY	0	-0.010	0.014	57.188	0.004	0.004	0.000	0.000	0.000	0.000
234	B	363	GLN	0	-0.042	-0.063	56.577	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	364	VAL	0	-0.045	-0.003	59.692	0.000	0.000	0.000	0.000	0.000	0.000
236	B	365	VAL	0	0.002	0.003	60.240	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	366	THR	0	-0.005	0.010	62.767	0.000	0.000	0.000	0.000	0.000	0.000
238	B	367	GLY	0	0.037	0.013	64.832	0.002	0.002	0.000	0.000	0.000	0.000
239	B	368	TYR	0	0.021	0.011	64.722	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	369	TYR	0	-0.033	-0.007	69.348	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	370	ARG	1	0.841	0.910	72.337	-0.056	-0.056	0.000	0.000	0.000	0.000
242	B	371	TRP	0	0.004	-0.001	74.711	0.001	0.001	0.000	0.000	0.000	0.000
243	B	372	LEU	0	-0.029	-0.013	77.948	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	373	GLN	0	-0.003	-0.013	80.644	0.001	0.001	0.000	0.000	0.000	0.000
245	B	374	ARG	1	0.966	0.991	84.131	-0.046	-0.046	0.000	0.000	0.000	0.000
246	B	375	ALA	0	-0.046	-0.010	87.435	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	376	GLY	0	0.100	0.025	87.551	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	377	GLY	0	-0.021	0.018	84.170	0.001	0.001	0.000	0.000	0.000	0.000
249	B	378	PHE	0	-0.022	-0.040	78.932	0.000	0.000	0.000	0.000	0.000	0.000
250	B	379	VAL	0	0.005	0.008	77.263	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	380	TRP	0	-0.058	-0.034	72.557	0.002	0.002	0.000	0.000	0.000	0.000
252	B	381	LEU	0	0.005	0.002	72.126	0.001	0.001	0.000	0.000	0.000	0.000
253	B	382	GLN	0	-0.046	-0.031	63.768	0.000	0.000	0.000	0.000	0.000	0.000
254	B	383	SER	0	0.017	0.005	67.473	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	384	VAL	0	-0.003	0.013	61.843	0.001	0.001	0.000	0.000	0.000	0.000
256	B	385	ALA	0	-0.017	-0.013	63.719	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	386	THR	0	0.019	0.008	61.344	0.002	0.002	0.000	0.000	0.000	0.000
258	B	387	VAL	0	-0.012	-0.006	62.275	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	388	ALA	0	-0.070	-0.143	62.674	0.003	0.003	0.000	0.000	0.000	0.000
260	B	397	HIS	0	0.030	0.099	65.355	0.003	0.003	0.000	0.000	0.000	0.000
261	B	398	HIS	0	-0.008	-0.001	67.190	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	399	VAL	0	0.037	0.039	67.027	0.003	0.003	0.000	0.000	0.000	0.000
263	B	400	LEU	0	0.000	0.009	65.500	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	401	TRP	0	0.021	0.007	66.902	0.003	0.003	0.000	0.000	0.000	0.000
265	B	402	VAL	0	0.039	0.018	66.286	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	403	SER	0	0.000	-0.008	68.164	0.001	0.001	0.000	0.000	0.000	0.000
267	B	404	HIS	0	0.019	0.006	64.967	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	405	VAL	0	-0.004	-0.016	70.084	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	406	LEU	0	-0.051	-0.021	68.950	0.001	0.001	0.000	0.000	0.000	0.000
270	B	407	SER	0	-0.013	-0.009	72.800	0.000	0.000	0.000	0.000	0.000	0.000
271	B	408	ASN	0	0.003	0.007	76.338	0.001	0.001	0.000	0.000	0.000	0.000
272	B	409	ALA	0	0.030	0.012	79.886	0.000	0.000	0.000	0.000	0.000	0.000
273	B	410	GLU	-1	-0.853	-0.918	78.186	0.055	0.055	0.000	0.000	0.000	0.000
274	B	411	GLY	0	0.006	-0.010	82.690	0.000	0.000	0.000	0.000	0.000	0.000
275	B	412	SER	0	0.004	-0.014	85.582	0.000	0.000	0.000	0.000	0.000	0.000
276	B	413	GLN	0	-0.046	-0.008	87.423	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	414	THR	0	-0.001	0.002	87.600	0.000	0.000	0.000	0.000	0.000	0.000
278	B	415	PRO	0	0.039	0.022	88.084	0.001	0.001	0.000	0.000	0.000	0.000
279	B	416	LEU	0	-0.087	-0.054	83.305	0.000	0.000	0.000	0.000	0.000	0.000
280	B	417	ASP	-1	-0.865	-0.933	84.768	0.048	0.048	0.000	0.000	0.000	0.000
281	B	418	ALA	0	0.022	0.010	86.824	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	419	PHE	0	-0.064	-0.043	83.369	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	420	GLN	0	-0.032	-0.013	85.097	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	421	LEU	0	0.001	-0.001	89.654	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	422	PRO	0	-0.032	-0.004	93.337	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:52:ASN)