FMO DATABASE

FMODB ID: 98L42

Calculation Name: 5HDF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HDF

Chain ID: B

ChEMBL ID:

UniProt ID: L7PIJ2

Base Structure: X-ray

Registration Date: 2023-09-22

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4793786.027898
FMO2-HF: Nuclear repulsion	4671737.873658
FMO2-HF: Total energy	-122048.15424
FMO2-MP2: Total energy	-122402.565126

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:61:SER)

Summations of interaction energy for fragment #1(B:61: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.
-1.17	0.351	-0.022	-0.495	-1.003	0.004

Interaction energy analysis for fragmet #1(B:61:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.026

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	63	ILE	0	-0.004	-0.003	3.724	-1.767	-0.608	-0.026	-0.424	-0.709	0.004
4	B	64	CYS	0	-0.051	-0.012	6.882	0.537	0.537	0.000	0.000	0.000	0.000
5	B	65	ARG	1	0.912	0.935	9.044	0.530	0.530	0.000	0.000	0.000	0.000
6	B	66	ALA	0	0.065	0.050	12.458	0.073	0.073	0.000	0.000	0.000	0.000
7	B	67	THR	0	-0.087	-0.043	15.087	-0.070	-0.070	0.000	0.000	0.000	0.000
8	B	68	THR	0	0.010	0.000	18.777	0.033	0.033	0.000	0.000	0.000	0.000
9	B	69	VAL	0	-0.025	-0.017	21.900	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	70	GLU	-1	-0.844	-0.889	24.484	0.051	0.051	0.000	0.000	0.000	0.000
11	B	71	VAL	0	0.000	-0.001	26.392	0.000	0.000	0.000	0.000	0.000	0.000
12	B	72	THR	0	-0.003	-0.014	29.541	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	73	LEU	0	0.014	0.008	32.416	0.011	0.011	0.000	0.000	0.000	0.000
14	B	74	GLY	0	0.020	0.021	34.560	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	75	LYS	1	0.905	0.935	38.265	-0.045	-0.045	0.000	0.000	0.000	0.000
16	B	76	GLY	0	0.009	0.018	37.666	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	77	THR	0	-0.030	-0.030	32.141	0.001	0.001	0.000	0.000	0.000	0.000
18	B	78	GLY	0	0.021	0.012	31.010	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	79	LYS	1	0.836	0.902	26.014	-0.042	-0.042	0.000	0.000	0.000	0.000
20	B	80	MET	0	0.050	0.024	22.760	0.014	0.014	0.000	0.000	0.000	0.000
21	B	81	TRP	0	-0.017	-0.013	14.685	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	82	GLY	0	0.039	0.007	17.887	0.029	0.029	0.000	0.000	0.000	0.000
23	B	83	GLU	-1	-0.967	-0.975	11.257	0.400	0.400	0.000	0.000	0.000	0.000
24	B	84	LEU	0	-0.009	0.014	13.258	0.062	0.062	0.000	0.000	0.000	0.000
25	B	86	ARG	1	0.924	0.947	8.847	0.292	0.292	0.000	0.000	0.000	0.000
26	B	87	PRO	0	0.050	0.040	6.038	-0.181	-0.181	0.000	0.000	0.000	0.000
27	B	88	ALA	0	-0.017	-0.017	3.871	-0.716	-0.553	0.000	-0.038	-0.124	0.000
28	B	89	GLY	0	-0.040	-0.022	5.793	0.368	0.368	0.000	0.000	0.000	0.000
29	B	90	SER	0	-0.038	-0.011	8.884	0.301	0.301	0.000	0.000	0.000	0.000
30	B	91	SER	0	0.005	-0.019	10.783	-0.061	-0.061	0.000	0.000	0.000	0.000
31	B	92	PRO	0	-0.027	0.003	11.803	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	93	ASP	-1	-0.835	-0.915	14.673	0.027	0.027	0.000	0.000	0.000	0.000
33	B	94	THR	0	-0.071	-0.050	17.106	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	95	VAL	0	-0.040	-0.009	15.021	0.053	0.053	0.000	0.000	0.000	0.000
35	B	96	VAL	0	0.001	-0.005	15.098	-0.029	-0.029	0.000	0.000	0.000	0.000
36	B	97	THR	0	0.005	-0.004	15.762	0.045	0.045	0.000	0.000	0.000	0.000
37	B	98	MET	0	-0.041	-0.012	15.221	0.031	0.031	0.000	0.000	0.000	0.000
38	B	99	VAL	0	0.024	0.011	18.414	0.003	0.003	0.000	0.000	0.000	0.000
39	B	100	HIS	0	0.014	0.027	20.293	0.004	0.004	0.000	0.000	0.000	0.000
40	B	101	GLY	0	0.074	0.028	21.919	-0.030	-0.030	0.000	0.000	0.000	0.000
41	B	102	ALA	0	0.007	0.003	25.278	0.005	0.005	0.000	0.000	0.000	0.000
42	B	103	THR	0	0.004	-0.006	27.405	0.008	0.008	0.000	0.000	0.000	0.000
43	B	104	TYR	0	-0.025	-0.021	21.865	0.014	0.014	0.000	0.000	0.000	0.000
44	B	105	ASN	0	0.028	0.002	19.745	0.023	0.023	0.000	0.000	0.000	0.000
45	B	106	HIS	1	0.898	0.921	14.474	-0.468	-0.468	0.000	0.000	0.000	0.000
46	B	107	ASN	0	-0.047	-0.040	15.539	0.141	0.141	0.000	0.000	0.000	0.000
47	B	108	TYR	0	0.021	0.020	15.830	0.081	0.081	0.000	0.000	0.000	0.000
48	B	109	TRP	0	0.015	-0.005	15.254	0.062	0.062	0.000	0.000	0.000	0.000
49	B	110	ASP	-1	-0.840	-0.865	9.724	1.780	1.780	0.000	0.000	0.000	0.000
50	B	111	PHE	0	0.037	0.026	12.444	0.000	0.000	0.000	0.000	0.000	0.000
51	B	112	PRO	0	0.040	0.010	11.818	0.193	0.193	0.000	0.000	0.000	0.000
52	B	113	TYR	0	-0.087	-0.037	12.896	0.025	0.025	0.000	0.000	0.000	0.000
53	B	114	GLN	0	-0.004	-0.015	12.353	0.036	0.036	0.000	0.000	0.000	0.000
54	B	115	PRO	0	0.057	0.041	8.138	-0.034	-0.034	0.000	0.000	0.000	0.000
55	B	116	ASP	-1	-0.837	-0.921	6.445	2.645	2.645	0.000	0.000	0.000	0.000
56	B	117	LYS	1	0.819	0.949	9.169	-0.721	-0.721	0.000	0.000	0.000	0.000
57	B	118	TYR	0	0.027	0.002	12.670	-0.076	-0.076	0.000	0.000	0.000	0.000
58	B	119	SER	0	-0.064	-0.038	9.246	-0.074	-0.074	0.000	0.000	0.000	0.000
59	B	120	PHE	0	0.076	0.026	10.476	0.177	0.177	0.000	0.000	0.000	0.000
60	B	121	ARG	1	0.845	0.896	5.268	-2.110	-2.110	0.000	0.000	0.000	0.000
61	B	122	LYS	1	0.850	0.905	3.561	-4.412	-4.213	0.004	-0.033	-0.170	0.000
62	B	123	MET	0	-0.009	0.017	7.153	0.450	0.450	0.000	0.000	0.000	0.000
63	B	124	LEU	0	0.022	-0.001	9.709	-0.023	-0.023	0.000	0.000	0.000	0.000
64	B	125	ASN	0	-0.047	-0.035	6.266	0.145	0.145	0.000	0.000	0.000	0.000
65	B	126	GLY	0	-0.024	-0.005	6.295	0.094	0.094	0.000	0.000	0.000	0.000
66	B	127	ALA	0	-0.050	-0.017	7.117	-0.431	-0.431	0.000	0.000	0.000	0.000
67	B	128	GLY	0	-0.003	-0.005	9.315	-0.239	-0.239	0.000	0.000	0.000	0.000
68	B	129	TYR	0	0.005	-0.027	10.743	-0.220	-0.220	0.000	0.000	0.000	0.000
69	B	130	ALA	0	-0.010	0.004	10.656	0.196	0.196	0.000	0.000	0.000	0.000
70	B	131	THR	0	-0.012	0.001	10.568	0.126	0.126	0.000	0.000	0.000	0.000
71	B	132	PHE	0	0.019	-0.010	12.781	-0.061	-0.061	0.000	0.000	0.000	0.000
72	B	133	VAL	0	0.003	0.014	13.359	0.002	0.002	0.000	0.000	0.000	0.000
73	B	134	VAL	0	0.035	0.009	15.851	-0.036	-0.036	0.000	0.000	0.000	0.000
74	B	135	ASP	-1	-0.787	-0.867	19.134	0.375	0.375	0.000	0.000	0.000	0.000
75	B	136	ARG	1	0.796	0.843	21.385	-0.234	-0.234	0.000	0.000	0.000	0.000
76	B	137	LEU	0	0.040	0.022	24.744	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	138	GLY	0	0.000	0.006	27.693	0.003	0.003	0.000	0.000	0.000	0.000
78	B	139	THR	0	-0.110	-0.059	24.322	0.014	0.014	0.000	0.000	0.000	0.000
79	B	140	GLY	0	0.024	0.007	22.326	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	141	ASN	0	-0.119	-0.067	19.178	-0.040	-0.040	0.000	0.000	0.000	0.000
81	B	142	SER	0	-0.021	-0.009	22.751	-0.025	-0.025	0.000	0.000	0.000	0.000
82	B	143	THR	0	-0.030	-0.017	25.155	-0.010	-0.010	0.000	0.000	0.000	0.000
83	B	144	VAL	0	-0.006	0.001	28.797	0.011	0.011	0.000	0.000	0.000	0.000
84	B	145	PRO	0	0.008	0.026	30.960	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	146	PRO	0	0.042	0.025	34.192	0.006	0.006	0.000	0.000	0.000	0.000
86	B	147	SER	0	-0.013	-0.039	35.761	0.000	0.000	0.000	0.000	0.000	0.000
87	B	148	SER	0	-0.024	-0.016	36.829	0.002	0.002	0.000	0.000	0.000	0.000
88	B	149	GLU	-1	-0.999	-1.004	36.448	0.072	0.072	0.000	0.000	0.000	0.000
89	B	150	LEU	0	-0.032	-0.007	31.375	0.000	0.000	0.000	0.000	0.000	0.000
90	B	151	ASN	0	0.044	0.015	34.425	0.000	0.000	0.000	0.000	0.000	0.000
91	B	152	LEU	0	0.093	0.047	31.588	0.002	0.002	0.000	0.000	0.000	0.000
92	B	153	THR	0	0.016	0.014	32.512	0.003	0.003	0.000	0.000	0.000	0.000
93	B	154	VAL	0	-0.059	-0.032	33.070	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	155	GLU	-1	-0.770	-0.855	28.045	0.180	0.180	0.000	0.000	0.000	0.000
95	B	156	ALA	0	-0.011	-0.005	28.936	0.008	0.008	0.000	0.000	0.000	0.000
96	B	157	ARG	1	0.898	0.942	29.782	-0.076	-0.076	0.000	0.000	0.000	0.000
97	B	158	GLN	0	-0.020	-0.020	28.015	0.005	0.005	0.000	0.000	0.000	0.000
98	B	159	MET	0	0.004	0.006	21.989	0.002	0.002	0.000	0.000	0.000	0.000
99	B	160	HIS	0	-0.055	-0.033	25.724	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	161	GLU	-1	-0.827	-0.896	27.824	0.072	0.072	0.000	0.000	0.000	0.000
101	B	162	VAL	0	-0.004	-0.001	21.529	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	163	VAL	0	0.003	0.013	23.224	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	164	GLN	0	-0.016	-0.023	24.269	-0.023	-0.023	0.000	0.000	0.000	0.000
104	B	165	GLY	0	-0.032	-0.004	24.317	-0.018	-0.018	0.000	0.000	0.000	0.000
105	B	166	LEU	0	-0.004	-0.006	18.154	-0.022	-0.022	0.000	0.000	0.000	0.000
106	B	167	ARG	1	0.789	0.875	21.681	-0.131	-0.131	0.000	0.000	0.000	0.000
107	B	168	THR	0	-0.073	-0.069	24.108	-0.021	-0.021	0.000	0.000	0.000	0.000
108	B	169	GLY	0	0.044	0.033	21.913	-0.017	-0.017	0.000	0.000	0.000	0.000
109	B	170	ARG	1	0.857	0.939	22.626	-0.034	-0.034	0.000	0.000	0.000	0.000
110	B	171	ILE	0	0.015	0.023	18.649	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	172	GLY	0	0.026	-0.009	17.569	0.012	0.012	0.000	0.000	0.000	0.000
112	B	173	GLY	0	-0.050	-0.013	17.927	-0.050	-0.050	0.000	0.000	0.000	0.000
113	B	174	THR	0	-0.041	-0.024	16.878	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	175	GLY	0	0.020	0.032	19.977	0.001	0.001	0.000	0.000	0.000	0.000
115	B	176	PHE	0	-0.066	-0.037	15.237	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	177	GLY	0	0.051	0.032	20.885	0.002	0.002	0.000	0.000	0.000	0.000
117	B	178	LYS	1	0.861	0.934	21.053	-0.136	-0.136	0.000	0.000	0.000	0.000
118	B	179	VAL	0	-0.017	-0.026	20.389	0.018	0.018	0.000	0.000	0.000	0.000
119	B	180	VAL	0	-0.019	0.004	19.326	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	181	LEU	0	-0.008	0.007	20.110	0.026	0.026	0.000	0.000	0.000	0.000
121	B	182	ALA	0	0.016	-0.001	19.100	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	183	GLY	0	0.028	0.020	21.234	0.004	0.004	0.000	0.000	0.000	0.000
123	B	184	TYR	0	-0.007	0.006	21.985	0.021	0.021	0.000	0.000	0.000	0.000
124	B	185	SER	0	0.023	0.030	23.994	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	186	LEU	0	0.044	0.000	27.523	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	187	GLY	0	0.026	0.018	24.936	-0.012	-0.012	0.000	0.000	0.000	0.000
127	B	188	SER	0	-0.044	-0.024	25.952	0.005	0.005	0.000	0.000	0.000	0.000
128	B	189	ALA	0	0.056	0.046	27.112	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	190	VAL	0	0.011	0.010	27.384	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	191	THR	0	-0.034	-0.025	24.906	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	192	SER	0	-0.015	-0.023	27.228	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	193	ILE	0	0.044	0.016	30.423	-0.011	-0.011	0.000	0.000	0.000	0.000
133	B	194	GLH	0	-0.070	-0.053	27.536	-0.009	-0.009	0.000	0.000	0.000	0.000
134	B	195	ALA	0	0.041	0.019	28.561	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	196	SER	0	-0.061	-0.039	30.356	-0.013	-0.013	0.000	0.000	0.000	0.000
136	B	197	THR	0	-0.070	-0.044	33.618	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	198	PHE	0	-0.062	-0.051	31.291	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	199	HIS	1	0.792	0.915	31.773	-0.108	-0.108	0.000	0.000	0.000	0.000
139	B	200	ASP	-1	-0.740	-0.821	28.945	0.111	0.111	0.000	0.000	0.000	0.000
140	B	201	VAL	0	-0.018	-0.006	24.903	0.006	0.006	0.000	0.000	0.000	0.000
141	B	202	ASP	-1	-0.741	-0.851	24.060	0.134	0.134	0.000	0.000	0.000	0.000
142	B	203	ALA	0	0.001	-0.005	23.356	0.000	0.000	0.000	0.000	0.000	0.000
143	B	204	VAL	0	0.003	0.001	24.263	0.009	0.009	0.000	0.000	0.000	0.000
144	B	205	LEU	0	-0.028	-0.005	19.434	0.001	0.001	0.000	0.000	0.000	0.000
145	B	206	ILE	0	-0.006	0.002	23.489	0.006	0.006	0.000	0.000	0.000	0.000
146	B	207	THR	0	-0.032	-0.040	21.602	0.008	0.008	0.000	0.000	0.000	0.000
147	B	208	ALA	0	0.023	0.007	25.012	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	209	LEU	0	-0.012	-0.017	27.351	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	210	GLY	0	0.012	0.005	30.237	0.002	0.002	0.000	0.000	0.000	0.000
150	B	211	HIS	1	0.786	0.866	33.328	-0.152	-0.152	0.000	0.000	0.000	0.000
151	B	212	TYR	0	-0.033	0.003	36.737	-0.012	-0.012	0.000	0.000	0.000	0.000
152	B	213	ASN	0	0.034	0.009	36.620	0.005	0.005	0.000	0.000	0.000	0.000
153	B	214	ASN	0	-0.004	-0.015	37.158	-0.015	-0.015	0.000	0.000	0.000	0.000
154	B	215	PRO	0	0.012	0.004	38.637	0.004	0.004	0.000	0.000	0.000	0.000
155	B	216	ALA	0	0.020	0.008	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	217	GLY	0	0.024	0.026	36.922	0.001	0.001	0.000	0.000	0.000	0.000
157	B	218	THR	0	-0.024	-0.035	36.637	0.006	0.006	0.000	0.000	0.000	0.000
158	B	219	GLN	0	-0.054	-0.037	37.667	0.000	0.000	0.000	0.000	0.000	0.000
159	B	220	ALA	0	0.036	0.030	37.381	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	221	ILE	0	-0.012	-0.008	32.892	0.003	0.003	0.000	0.000	0.000	0.000
161	B	222	ILE	0	-0.013	0.001	35.957	0.000	0.000	0.000	0.000	0.000	0.000
162	B	223	ASP	-1	-0.848	-0.900	38.756	0.116	0.116	0.000	0.000	0.000	0.000
163	B	224	ASN	0	-0.129	-0.074	35.342	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	225	GLY	0	0.043	0.036	35.463	0.010	0.010	0.000	0.000	0.000	0.000
165	B	226	LEU	0	-0.033	-0.028	35.764	-0.009	-0.009	0.000	0.000	0.000	0.000
166	B	227	SER	0	0.092	0.052	35.621	0.008	0.008	0.000	0.000	0.000	0.000
167	B	228	PRO	0	-0.008	-0.010	31.885	0.002	0.002	0.000	0.000	0.000	0.000
168	B	229	ASN	0	0.040	0.012	33.775	0.005	0.005	0.000	0.000	0.000	0.000
169	B	230	ASP	-1	-0.905	-0.950	36.372	0.102	0.102	0.000	0.000	0.000	0.000
170	B	231	ASP	-1	-0.795	-0.923	30.750	0.189	0.189	0.000	0.000	0.000	0.000
171	B	232	PRO	0	-0.094	-0.049	31.279	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	233	VAL	0	-0.024	0.002	25.741	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	234	LEU	0	-0.054	-0.030	26.907	0.003	0.003	0.000	0.000	0.000	0.000
174	B	235	LYS	1	0.923	0.987	29.784	-0.130	-0.130	0.000	0.000	0.000	0.000
175	B	236	ASP	-1	-0.923	-0.961	30.896	0.109	0.109	0.000	0.000	0.000	0.000
176	B	237	ARG	1	0.815	0.925	24.146	-0.233	-0.233	0.000	0.000	0.000	0.000
177	B	238	HIS	1	0.888	0.919	27.972	-0.141	-0.141	0.000	0.000	0.000	0.000
178	B	239	HIS	0	0.040	0.048	32.884	0.003	0.003	0.000	0.000	0.000	0.000
179	B	240	TYR	0	-0.024	-0.016	29.087	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	241	ASP	-1	-0.758	-0.853	36.058	0.096	0.096	0.000	0.000	0.000	0.000
181	B	242	ASP	-1	-0.885	-0.963	38.072	0.091	0.091	0.000	0.000	0.000	0.000
182	B	243	GLY	0	-0.022	0.001	38.651	0.002	0.002	0.000	0.000	0.000	0.000
183	B	244	TYR	0	-0.105	-0.076	31.396	0.014	0.014	0.000	0.000	0.000	0.000
184	B	245	ALA	0	-0.023	-0.012	34.006	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	246	THR	0	-0.011	-0.036	29.323	0.014	0.014	0.000	0.000	0.000	0.000
186	B	247	THR	0	0.040	0.033	29.918	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.872	0.934	32.115	-0.128	-0.128	0.000	0.000	0.000	0.000
188	B	249	PRO	0	0.009	0.018	31.176	0.011	0.011	0.000	0.000	0.000	0.000
189	B	250	GLY	0	-0.050	-0.015	30.636	-0.012	-0.012	0.000	0.000	0.000	0.000
190	B	251	SER	0	-0.030	-0.035	31.920	0.002	0.002	0.000	0.000	0.000	0.000
191	B	252	ARG	1	0.831	0.900	24.019	-0.303	-0.303	0.000	0.000	0.000	0.000
192	B	253	LYS	1	0.870	0.907	28.722	-0.205	-0.205	0.000	0.000	0.000	0.000
193	B	254	HIS	0	-0.033	-0.014	29.678	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	255	VAL	0	0.011	-0.008	31.645	0.001	0.001	0.000	0.000	0.000	0.000
195	B	256	PHE	0	0.001	0.011	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	257	TYR	0	-0.048	-0.058	24.319	0.010	0.010	0.000	0.000	0.000	0.000
197	B	258	ALA	0	0.070	0.051	28.456	0.002	0.002	0.000	0.000	0.000	0.000
198	B	259	ASP	-1	-0.885	-0.927	31.188	0.185	0.185	0.000	0.000	0.000	0.000
199	B	260	ARG	1	0.816	0.912	28.482	-0.223	-0.223	0.000	0.000	0.000	0.000
200	B	261	PRO	0	-0.022	-0.014	27.327	0.009	0.009	0.000	0.000	0.000	0.000
201	B	262	MET	0	0.019	0.003	22.533	0.012	0.012	0.000	0.000	0.000	0.000
202	B	263	ASP	-1	-0.817	-0.894	19.883	0.442	0.442	0.000	0.000	0.000	0.000
203	B	264	PRO	0	0.024	-0.008	22.830	0.008	0.008	0.000	0.000	0.000	0.000
204	B	265	GLY	0	0.038	0.022	20.528	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	266	VAL	0	-0.005	0.010	18.131	0.025	0.025	0.000	0.000	0.000	0.000
206	B	267	LEU	0	-0.008	-0.004	20.386	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	268	ALA	0	0.012	0.011	23.004	-0.013	-0.013	0.000	0.000	0.000	0.000
208	B	269	THR	0	-0.005	-0.014	17.021	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	270	ASP	-1	-0.773	-0.829	20.502	0.368	0.368	0.000	0.000	0.000	0.000
210	B	271	GLU	-1	-0.810	-0.908	21.867	0.216	0.216	0.000	0.000	0.000	0.000
211	B	272	LEU	0	-0.052	-0.037	21.959	-0.020	-0.020	0.000	0.000	0.000	0.000
212	B	273	THR	0	-0.099	-0.055	18.189	0.004	0.004	0.000	0.000	0.000	0.000
213	B	274	LYS	1	0.781	0.905	21.506	-0.204	-0.204	0.000	0.000	0.000	0.000
214	B	275	ASP	-1	-0.771	-0.900	24.248	0.239	0.239	0.000	0.000	0.000	0.000
215	B	276	ALA	0	-0.027	0.013	26.287	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	277	ASN	0	-0.073	-0.056	28.536	0.010	0.010	0.000	0.000	0.000	0.000
217	B	278	VAL	0	0.083	0.043	30.907	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	279	PHE	0	0.019	0.014	33.909	0.001	0.001	0.000	0.000	0.000	0.000
219	B	280	THR	0	-0.002	-0.006	35.735	0.003	0.003	0.000	0.000	0.000	0.000
220	B	281	GLU	-1	-0.826	-0.902	31.539	0.160	0.160	0.000	0.000	0.000	0.000
221	B	282	ALA	0	-0.033	-0.024	34.677	0.002	0.002	0.000	0.000	0.000	0.000
222	B	283	ALA	0	-0.051	-0.016	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	284	ASP	-1	-0.845	-0.919	36.860	0.108	0.108	0.000	0.000	0.000	0.000
224	B	285	PRO	0	0.000	-0.011	38.286	0.005	0.005	0.000	0.000	0.000	0.000
225	B	286	LEU	0	-0.025	-0.022	36.700	0.001	0.001	0.000	0.000	0.000	0.000
226	B	287	VAL	0	-0.063	-0.026	33.498	0.007	0.007	0.000	0.000	0.000	0.000
227	B	288	ILE	0	-0.002	-0.001	35.007	0.007	0.007	0.000	0.000	0.000	0.000
228	B	289	ASP	-1	-0.837	-0.909	37.631	0.097	0.097	0.000	0.000	0.000	0.000
229	B	290	PRO	0	-0.040	-0.038	38.185	0.004	0.004	0.000	0.000	0.000	0.000
230	B	291	ALA	0	-0.049	-0.020	39.291	0.001	0.001	0.000	0.000	0.000	0.000
231	B	292	VAL	0	0.019	0.029	34.173	0.000	0.000	0.000	0.000	0.000	0.000
232	B	293	SER	0	0.014	-0.016	34.309	0.001	0.001	0.000	0.000	0.000	0.000
233	B	294	ARG	1	0.874	0.939	35.274	-0.094	-0.094	0.000	0.000	0.000	0.000
234	B	295	ALA	0	-0.009	0.019	37.249	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	296	ILE	0	-0.048	-0.012	30.666	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	297	ASP	-1	-0.850	-0.918	33.390	0.109	0.109	0.000	0.000	0.000	0.000
237	B	298	VAL	0	-0.038	-0.004	28.134	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	299	PRO	0	-0.039	-0.024	26.886	0.002	0.002	0.000	0.000	0.000	0.000
239	B	300	VAL	0	0.034	0.021	27.241	0.013	0.013	0.000	0.000	0.000	0.000
240	B	301	MET	0	-0.041	0.007	23.293	0.005	0.005	0.000	0.000	0.000	0.000
241	B	302	PHE	0	0.002	-0.001	25.927	0.012	0.012	0.000	0.000	0.000	0.000
242	B	303	ALA	0	-0.016	-0.010	24.203	0.000	0.000	0.000	0.000	0.000	0.000
243	B	304	LEU	0	0.022	-0.003	26.172	0.000	0.000	0.000	0.000	0.000	0.000
244	B	305	GLY	0	0.035	0.034	27.786	0.006	0.006	0.000	0.000	0.000	0.000
245	B	306	ASP	-1	-0.807	-0.934	28.293	0.206	0.206	0.000	0.000	0.000	0.000
246	B	307	ARG	1	0.847	0.924	30.550	-0.208	-0.208	0.000	0.000	0.000	0.000
247	B	308	ASP	-1	-0.772	-0.886	29.777	0.234	0.234	0.000	0.000	0.000	0.000
248	B	309	PRO	0	-0.009	0.002	30.966	-0.013	-0.013	0.000	0.000	0.000	0.000
249	B	310	LEU	0	-0.001	-0.005	30.886	-0.014	-0.014	0.000	0.000	0.000	0.000
250	B	311	MET	0	-0.039	0.018	31.317	-0.014	-0.014	0.000	0.000	0.000	0.000
251	B	312	CYS	0	-0.066	-0.040	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	313	GLY	0	0.021	0.000	36.084	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	314	ASP	-1	-0.955	-0.972	39.661	0.107	0.107	0.000	0.000	0.000	0.000
254	B	315	GLY	0	0.013	0.018	43.150	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	316	TYR	0	-0.065	-0.034	39.520	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	317	GLH	0	0.003	-0.020	34.199	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	318	ASP	-1	-0.850	-0.909	37.553	0.137	0.137	0.000	0.000	0.000	0.000
258	B	320	SER	0	-0.048	-0.038	35.296	0.005	0.005	0.000	0.000	0.000	0.000
259	B	321	SER	0	0.028	0.000	35.360	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	322	GLN	0	0.062	0.020	30.708	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	323	ALA	0	-0.018	-0.006	33.502	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	324	ALA	0	0.001	0.005	36.562	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	325	LEU	0	0.052	0.038	31.347	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	326	ARG	1	0.854	0.913	33.022	-0.156	-0.156	0.000	0.000	0.000	0.000
265	B	327	ALA	0	-0.038	-0.016	35.409	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	328	GLN	0	0.024	0.019	37.959	0.001	0.001	0.000	0.000	0.000	0.000
267	B	329	GLU	-1	-0.685	-0.803	33.754	0.159	0.159	0.000	0.000	0.000	0.000
268	B	330	ALA	0	-0.003	0.007	36.508	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	331	PRO	0	-0.050	-0.025	37.449	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	332	PHE	0	-0.049	-0.026	36.752	-0.007	-0.007	0.000	0.000	0.000	0.000
271	B	333	TRP	0	0.031	0.005	31.083	0.003	0.003	0.000	0.000	0.000	0.000
272	B	334	THR	0	-0.003	-0.005	36.008	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	335	SER	0	-0.056	-0.032	36.808	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	336	ALA	0	0.031	0.039	32.341	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	337	PRO	0	-0.044	-0.012	31.626	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	338	SER	0	-0.048	-0.031	29.430	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	339	PHE	0	0.031	0.015	30.840	0.004	0.004	0.000	0.000	0.000	0.000
278	B	340	ASP	-1	-0.780	-0.858	27.212	0.203	0.203	0.000	0.000	0.000	0.000
279	B	341	VAL	0	0.004	-0.002	28.840	0.005	0.005	0.000	0.000	0.000	0.000
280	B	342	ILE	0	-0.028	-0.013	23.315	0.000	0.000	0.000	0.000	0.000	0.000
281	B	343	LEU	0	0.001	0.002	27.473	0.004	0.004	0.000	0.000	0.000	0.000
282	B	344	VAL	0	-0.040	-0.025	23.839	0.004	0.004	0.000	0.000	0.000	0.000
283	B	345	GLU	-1	-0.916	-0.956	26.812	0.211	0.211	0.000	0.000	0.000	0.000
284	B	346	ASP	-1	-0.833	-0.907	27.372	0.243	0.243	0.000	0.000	0.000	0.000
285	B	347	ALA	0	-0.037	-0.001	25.458	0.015	0.015	0.000	0.000	0.000	0.000
286	B	348	GLY	0	0.024	0.003	27.101	-0.018	-0.018	0.000	0.000	0.000	0.000
287	B	349	HIS	0	-0.011	-0.024	27.059	0.016	0.016	0.000	0.000	0.000	0.000
288	B	350	GLY	0	0.025	0.007	23.458	0.011	0.011	0.000	0.000	0.000	0.000
289	B	351	LEU	0	0.024	0.020	21.862	0.027	0.027	0.000	0.000	0.000	0.000
290	B	352	ASN	0	-0.029	-0.032	16.884	0.005	0.005	0.000	0.000	0.000	0.000
291	B	353	LEU	0	-0.015	-0.006	17.361	0.063	0.063	0.000	0.000	0.000	0.000
292	B	354	VAL	0	0.037	0.037	19.656	-0.017	-0.017	0.000	0.000	0.000	0.000
293	B	355	PRO	0	-0.039	-0.033	20.114	0.053	0.053	0.000	0.000	0.000	0.000
294	B	356	ASN	0	-0.006	-0.029	20.358	0.049	0.049	0.000	0.000	0.000	0.000
295	B	357	THR	0	0.017	0.008	16.676	0.018	0.018	0.000	0.000	0.000	0.000
296	B	358	ARG	1	0.876	0.909	11.607	-0.881	-0.881	0.000	0.000	0.000	0.000
297	B	359	VAL	0	0.066	0.047	17.461	0.007	0.007	0.000	0.000	0.000	0.000
298	B	360	TYR	0	0.046	0.019	19.107	-0.030	-0.030	0.000	0.000	0.000	0.000
299	B	361	GLN	0	-0.049	-0.022	13.638	0.069	0.069	0.000	0.000	0.000	0.000
300	B	362	ASP	-1	-0.901	-0.949	15.880	0.606	0.606	0.000	0.000	0.000	0.000
301	B	363	ALA	0	0.001	0.000	17.837	-0.024	-0.024	0.000	0.000	0.000	0.000
302	B	364	SER	0	-0.019	-0.038	17.960	-0.039	-0.039	0.000	0.000	0.000	0.000
303	B	365	ARG	1	0.804	0.894	13.557	-0.565	-0.565	0.000	0.000	0.000	0.000
304	B	366	ASP	-1	-0.861	-0.932	17.198	0.352	0.352	0.000	0.000	0.000	0.000
305	B	367	TRP	0	-0.043	-0.023	20.072	-0.030	-0.030	0.000	0.000	0.000	0.000
306	B	368	LEU	0	-0.008	-0.008	16.616	-0.027	-0.027	0.000	0.000	0.000	0.000
307	B	369	ASP	-1	-0.768	-0.856	16.924	0.396	0.396	0.000	0.000	0.000	0.000
308	B	370	ARG	1	0.769	0.865	19.728	-0.247	-0.247	0.000	0.000	0.000	0.000
309	B	371	VAL	0	-0.048	-0.008	22.869	-0.029	-0.029	0.000	0.000	0.000	0.000
310	B	372	VAL	0	-0.056	-0.026	20.071	-0.019	-0.019	0.000	0.000	0.000	0.000
311	B	373	GLY	0	0.048	0.038	19.165	-0.033	-0.033	0.000	0.000	0.000	0.000
312	B	374	HIS	0	0.013	0.012	14.685	-0.020	-0.020	0.000	0.000	0.000	0.000
313	B	375	GLY	0	0.050	0.016	16.441	-0.022	-0.022	0.000	0.000	0.000	0.000
314	B	376	LEU	0	-0.080	-0.036	12.169	-0.063	-0.063	0.000	0.000	0.000	0.000
315	B	377	GLU	-1	-0.857	-0.917	16.279	0.152	0.152	0.000	0.000	0.000	0.000
316	B	378	HIS	0	-0.022	-0.029	16.959	-0.021	-0.021	0.000	0.000	0.000	0.000
317	B	379	HIS	0	-0.054	-0.023	17.988	0.005	0.005	0.000	0.000	0.000	0.000
318	B	380	HIS	0	0.025	0.025	23.155	-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:61:SER)