FMO DATABASE

FMODB ID: LNQZ9

Calculation Name: 5HDF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4790992.888558
FMO2-HF: Nuclear repulsion	4668945.876285
FMO2-HF: Total energy	-122047.012273
FMO2-MP2: Total energy	-122401.354048

3D Structure Molmil

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.
-0.565	0.961	-0.021	-0.476	-1.029	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 : -0.027 / q_NPA : -0.030

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	-0.007	-0.006	3.709	-0.890	0.257	-0.025	-0.395	-0.727	0.004
4	B	64	CYS	0	-0.035	-0.002	6.647	0.450	0.450	0.000	0.000	0.000	0.000
5	B	65	ARG	1	0.923	0.939	9.077	0.399	0.399	0.000	0.000	0.000	0.000
6	B	66	ALA	0	0.052	0.048	12.504	0.043	0.043	0.000	0.000	0.000	0.000
7	B	67	THR	0	-0.086	-0.041	15.273	-0.076	-0.076	0.000	0.000	0.000	0.000
8	B	68	THR	0	-0.005	-0.011	18.917	0.030	0.030	0.000	0.000	0.000	0.000
9	B	69	VAL	0	-0.010	-0.012	21.879	-0.023	-0.023	0.000	0.000	0.000	0.000
10	B	70	GLU	-1	-0.914	-0.949	24.453	0.080	0.080	0.000	0.000	0.000	0.000
11	B	71	VAL	0	-0.008	-0.001	26.397	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	72	THR	0	-0.052	-0.041	29.512	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	73	LEU	0	0.006	-0.004	32.442	0.010	0.010	0.000	0.000	0.000	0.000
14	B	74	GLY	0	0.024	0.022	34.533	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	75	LYS	1	0.901	0.932	38.239	-0.057	-0.057	0.000	0.000	0.000	0.000
16	B	76	GLY	0	0.009	0.018	37.637	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	77	THR	0	-0.033	-0.021	32.095	0.000	0.000	0.000	0.000	0.000	0.000
18	B	78	GLY	0	0.031	0.017	30.984	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	79	LYS	1	0.901	0.952	26.208	-0.084	-0.084	0.000	0.000	0.000	0.000
20	B	80	MET	0	0.052	0.025	22.710	0.014	0.014	0.000	0.000	0.000	0.000
21	B	81	TRP	0	-0.009	-0.007	14.831	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	82	GLY	0	0.036	0.008	17.860	0.018	0.018	0.000	0.000	0.000	0.000
23	B	83	GLU	-1	-0.980	-0.981	11.307	0.732	0.732	0.000	0.000	0.000	0.000
24	B	84	LEU	0	0.000	0.011	13.227	0.039	0.039	0.000	0.000	0.000	0.000
25	B	86	ARG	1	0.938	0.963	8.793	0.252	0.252	0.000	0.000	0.000	0.000
26	B	87	PRO	0	0.048	0.040	5.945	-0.181	-0.181	0.000	0.000	0.000	0.000
27	B	88	ALA	0	-0.020	-0.016	3.864	-0.619	-0.447	0.000	-0.040	-0.132	0.000
28	B	89	GLY	0	-0.038	-0.023	5.721	0.358	0.358	0.000	0.000	0.000	0.000
29	B	90	SER	0	-0.032	-0.013	8.698	0.329	0.329	0.000	0.000	0.000	0.000
30	B	91	SER	0	-0.007	-0.021	10.705	-0.045	-0.045	0.000	0.000	0.000	0.000
31	B	92	PRO	0	-0.031	0.001	11.721	0.004	0.004	0.000	0.000	0.000	0.000
32	B	93	ASP	-1	-0.838	-0.919	14.583	0.004	0.004	0.000	0.000	0.000	0.000
33	B	94	THR	0	-0.067	-0.052	17.018	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	95	VAL	0	-0.042	-0.009	14.954	0.046	0.046	0.000	0.000	0.000	0.000
35	B	96	VAL	0	0.007	-0.005	15.046	-0.026	-0.026	0.000	0.000	0.000	0.000
36	B	97	THR	0	-0.002	-0.010	15.742	0.050	0.050	0.000	0.000	0.000	0.000
37	B	98	MET	0	-0.045	-0.012	15.234	0.025	0.025	0.000	0.000	0.000	0.000
38	B	99	VAL	0	0.028	0.017	18.391	0.008	0.008	0.000	0.000	0.000	0.000
39	B	100	HIS	0	0.001	0.017	20.327	0.001	0.001	0.000	0.000	0.000	0.000
40	B	101	GLY	0	0.077	0.032	21.906	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	102	ALA	0	0.033	0.010	25.267	0.008	0.008	0.000	0.000	0.000	0.000
42	B	103	THR	0	-0.007	0.000	27.395	0.005	0.005	0.000	0.000	0.000	0.000
43	B	104	TYR	0	-0.021	-0.017	21.657	0.012	0.012	0.000	0.000	0.000	0.000
44	B	105	ASN	0	0.045	0.025	19.746	0.026	0.026	0.000	0.000	0.000	0.000
45	B	106	HIS	1	0.885	0.910	14.461	-0.530	-0.530	0.000	0.000	0.000	0.000
46	B	107	ASN	0	-0.045	-0.039	15.533	0.134	0.134	0.000	0.000	0.000	0.000
47	B	108	TYR	0	0.017	0.019	15.824	0.065	0.065	0.000	0.000	0.000	0.000
48	B	109	TRP	0	0.029	-0.013	15.216	0.044	0.044	0.000	0.000	0.000	0.000
49	B	110	ASP	-1	-0.856	-0.892	9.796	1.691	1.691	0.000	0.000	0.000	0.000
50	B	111	PHE	0	0.034	0.026	12.435	0.014	0.014	0.000	0.000	0.000	0.000
51	B	112	PRO	0	0.035	0.009	11.824	0.164	0.164	0.000	0.000	0.000	0.000
52	B	113	TYR	0	-0.067	-0.023	12.897	0.019	0.019	0.000	0.000	0.000	0.000
53	B	114	GLN	0	0.006	-0.008	12.150	0.017	0.017	0.000	0.000	0.000	0.000
54	B	115	PRO	0	0.051	0.031	8.021	-0.019	-0.019	0.000	0.000	0.000	0.000
55	B	116	ASP	-1	-0.876	-0.952	6.670	1.866	1.866	0.000	0.000	0.000	0.000
56	B	117	LYS	1	0.761	0.905	9.190	-0.600	-0.600	0.000	0.000	0.000	0.000
57	B	118	TYR	0	0.021	-0.005	12.713	-0.050	-0.050	0.000	0.000	0.000	0.000
58	B	119	SER	0	-0.064	-0.030	9.239	-0.058	-0.058	0.000	0.000	0.000	0.000
59	B	120	PHE	0	0.064	0.026	10.480	0.161	0.161	0.000	0.000	0.000	0.000
60	B	121	ARG	1	0.876	0.929	5.059	-2.224	-2.224	0.000	0.000	0.000	0.000
61	B	122	LYS	1	0.887	0.938	3.558	-3.820	-3.613	0.004	-0.041	-0.170	0.000
62	B	123	MET	0	-0.005	0.021	7.155	0.435	0.435	0.000	0.000	0.000	0.000
63	B	124	LEU	0	0.030	0.002	9.720	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	125	ASN	0	-0.049	-0.029	6.281	0.216	0.216	0.000	0.000	0.000	0.000
65	B	126	GLY	0	-0.019	-0.005	6.295	0.051	0.051	0.000	0.000	0.000	0.000
66	B	127	ALA	0	-0.063	-0.029	7.117	-0.432	-0.432	0.000	0.000	0.000	0.000
67	B	128	GLY	0	0.000	0.003	9.313	-0.212	-0.212	0.000	0.000	0.000	0.000
68	B	129	TYR	0	0.002	-0.037	10.692	-0.190	-0.190	0.000	0.000	0.000	0.000
69	B	130	ALA	0	-0.004	0.003	10.639	0.179	0.179	0.000	0.000	0.000	0.000
70	B	131	THR	0	-0.019	-0.013	10.696	0.113	0.113	0.000	0.000	0.000	0.000
71	B	132	PHE	0	0.003	-0.010	12.759	-0.038	-0.038	0.000	0.000	0.000	0.000
72	B	133	VAL	0	0.007	0.016	13.399	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	134	VAL	0	0.033	0.009	15.829	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	135	ASP	-1	-0.771	-0.854	19.111	0.413	0.413	0.000	0.000	0.000	0.000
75	B	136	ARG	1	0.851	0.900	21.363	-0.246	-0.246	0.000	0.000	0.000	0.000
76	B	137	LEU	0	0.035	0.022	24.723	0.003	0.003	0.000	0.000	0.000	0.000
77	B	138	GLY	0	0.001	0.008	27.670	0.000	0.000	0.000	0.000	0.000	0.000
78	B	139	THR	0	-0.124	-0.063	24.309	0.013	0.013	0.000	0.000	0.000	0.000
79	B	140	GLY	0	-0.006	-0.021	22.311	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	141	ASN	0	-0.110	-0.061	19.375	-0.041	-0.041	0.000	0.000	0.000	0.000
81	B	142	SER	0	-0.031	-0.025	22.940	-0.018	-0.018	0.000	0.000	0.000	0.000
82	B	143	THR	0	-0.025	-0.011	25.131	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	144	VAL	0	-0.001	0.001	28.852	0.010	0.010	0.000	0.000	0.000	0.000
84	B	145	PRO	0	0.012	0.026	30.938	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	146	PRO	0	0.055	0.031	34.169	0.006	0.006	0.000	0.000	0.000	0.000
86	B	147	SER	0	-0.005	-0.029	35.751	0.000	0.000	0.000	0.000	0.000	0.000
87	B	148	SER	0	-0.047	-0.027	36.809	0.002	0.002	0.000	0.000	0.000	0.000
88	B	149	GLU	-1	-0.989	-0.998	36.550	0.086	0.086	0.000	0.000	0.000	0.000
89	B	150	LEU	0	-0.044	-0.010	31.412	0.000	0.000	0.000	0.000	0.000	0.000
90	B	151	ASN	0	0.049	0.019	34.355	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	152	LEU	0	0.099	0.048	31.525	0.002	0.002	0.000	0.000	0.000	0.000
92	B	153	THR	0	0.012	0.014	32.492	0.003	0.003	0.000	0.000	0.000	0.000
93	B	154	VAL	0	-0.060	-0.033	32.873	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	155	GLU	-1	-0.800	-0.879	29.075	0.182	0.182	0.000	0.000	0.000	0.000
95	B	156	ALA	0	-0.016	-0.007	28.914	0.009	0.009	0.000	0.000	0.000	0.000
96	B	157	ARG	1	0.941	0.967	29.759	-0.083	-0.083	0.000	0.000	0.000	0.000
97	B	158	GLN	0	-0.003	-0.009	27.930	0.010	0.010	0.000	0.000	0.000	0.000
98	B	159	MET	0	-0.003	0.007	21.951	0.005	0.005	0.000	0.000	0.000	0.000
99	B	160	HIS	0	-0.039	-0.019	25.711	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	161	GLU	-1	-0.805	-0.889	27.797	0.086	0.086	0.000	0.000	0.000	0.000
101	B	162	VAL	0	-0.009	-0.002	21.473	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	163	VAL	0	0.005	0.011	23.196	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	164	GLN	0	-0.021	-0.012	24.242	-0.026	-0.026	0.000	0.000	0.000	0.000
104	B	165	GLY	0	-0.029	-0.015	24.293	-0.017	-0.017	0.000	0.000	0.000	0.000
105	B	166	LEU	0	-0.004	-0.005	18.141	-0.020	-0.020	0.000	0.000	0.000	0.000
106	B	167	ARG	1	0.803	0.891	21.652	-0.120	-0.120	0.000	0.000	0.000	0.000
107	B	168	THR	0	-0.068	-0.053	24.081	-0.021	-0.021	0.000	0.000	0.000	0.000
108	B	169	GLY	0	0.052	0.036	21.882	-0.017	-0.017	0.000	0.000	0.000	0.000
109	B	170	ARG	1	0.865	0.939	22.594	-0.048	-0.048	0.000	0.000	0.000	0.000
110	B	171	ILE	0	0.011	0.025	18.579	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	172	GLY	0	0.007	-0.014	17.514	0.007	0.007	0.000	0.000	0.000	0.000
112	B	173	GLY	0	-0.047	-0.014	17.904	-0.049	-0.049	0.000	0.000	0.000	0.000
113	B	174	THR	0	-0.057	-0.044	16.721	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	175	GLY	0	0.025	0.035	19.977	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	176	PHE	0	-0.059	-0.028	15.132	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	177	GLY	0	0.044	0.030	20.859	0.005	0.005	0.000	0.000	0.000	0.000
117	B	178	LYS	1	0.882	0.950	21.222	-0.098	-0.098	0.000	0.000	0.000	0.000
118	B	179	VAL	0	-0.018	-0.024	20.368	0.018	0.018	0.000	0.000	0.000	0.000
119	B	180	VAL	0	-0.014	0.005	19.315	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	181	LEU	0	-0.021	0.009	20.092	0.028	0.028	0.000	0.000	0.000	0.000
121	B	182	ALA	0	0.023	0.001	19.103	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	183	GLY	0	0.012	0.015	21.221	0.008	0.008	0.000	0.000	0.000	0.000
123	B	184	TYR	0	-0.004	0.005	21.972	0.015	0.015	0.000	0.000	0.000	0.000
124	B	185	SER	0	0.033	0.039	23.986	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	186	LEU	0	0.049	-0.007	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	187	GLY	0	0.017	0.014	24.923	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	188	SER	0	-0.036	-0.030	25.938	0.004	0.004	0.000	0.000	0.000	0.000
128	B	189	ALA	0	0.043	0.033	27.100	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	190	VAL	0	0.016	0.014	27.254	-0.011	-0.011	0.000	0.000	0.000	0.000
130	B	191	THR	0	-0.026	-0.022	24.907	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	192	SER	0	-0.005	-0.008	27.211	-0.011	-0.011	0.000	0.000	0.000	0.000
132	B	193	ILE	0	0.049	0.022	30.408	-0.011	-0.011	0.000	0.000	0.000	0.000
133	B	194	GLH	0	-0.072	-0.050	27.548	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	195	ALA	0	0.053	0.022	28.590	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	196	SER	0	-0.072	-0.053	30.338	-0.013	-0.013	0.000	0.000	0.000	0.000
136	B	197	THR	0	-0.088	-0.045	33.606	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	198	PHE	0	-0.068	-0.054	31.255	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	199	HIS	1	0.830	0.948	31.775	-0.100	-0.100	0.000	0.000	0.000	0.000
139	B	200	ASP	-1	-0.753	-0.850	28.688	0.110	0.110	0.000	0.000	0.000	0.000
140	B	201	VAL	0	-0.026	-0.008	24.834	0.006	0.006	0.000	0.000	0.000	0.000
141	B	202	ASP	-1	-0.744	-0.865	24.032	0.113	0.113	0.000	0.000	0.000	0.000
142	B	203	ALA	0	0.004	-0.009	23.385	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	204	VAL	0	0.005	0.007	24.249	0.011	0.011	0.000	0.000	0.000	0.000
144	B	205	LEU	0	-0.020	-0.002	19.560	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	206	ILE	0	-0.015	-0.004	23.480	0.008	0.008	0.000	0.000	0.000	0.000
146	B	207	THR	0	-0.040	-0.035	21.681	0.005	0.005	0.000	0.000	0.000	0.000
147	B	208	ALA	0	0.031	0.007	25.008	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	209	LEU	0	-0.021	-0.018	27.349	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	210	GLY	0	0.009	0.006	30.232	0.000	0.000	0.000	0.000	0.000	0.000
150	B	211	HIS	1	0.789	0.868	33.324	-0.139	-0.139	0.000	0.000	0.000	0.000
151	B	212	TYR	0	-0.030	0.010	36.732	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	213	ASN	0	0.037	0.011	36.682	0.004	0.004	0.000	0.000	0.000	0.000
153	B	214	ASN	0	0.004	-0.004	37.157	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	215	PRO	0	0.010	0.004	38.635	0.005	0.005	0.000	0.000	0.000	0.000
155	B	216	ALA	0	0.024	0.005	41.044	0.000	0.000	0.000	0.000	0.000	0.000
156	B	217	GLY	0	0.023	0.022	36.922	0.002	0.002	0.000	0.000	0.000	0.000
157	B	218	THR	0	-0.022	-0.032	36.640	0.006	0.006	0.000	0.000	0.000	0.000
158	B	219	GLN	0	-0.045	-0.023	37.664	0.001	0.001	0.000	0.000	0.000	0.000
159	B	220	ALA	0	0.038	0.026	37.343	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	221	ILE	0	-0.018	-0.006	32.936	0.003	0.003	0.000	0.000	0.000	0.000
161	B	222	ILE	0	-0.012	0.000	35.954	0.001	0.001	0.000	0.000	0.000	0.000
162	B	223	ASP	-1	-0.876	-0.922	38.751	0.114	0.114	0.000	0.000	0.000	0.000
163	B	224	ASN	0	-0.144	-0.090	35.384	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	225	GLY	0	0.039	0.034	35.459	0.011	0.011	0.000	0.000	0.000	0.000
165	B	226	LEU	0	-0.037	-0.032	35.811	-0.009	-0.009	0.000	0.000	0.000	0.000
166	B	227	SER	0	0.098	0.060	35.612	0.009	0.009	0.000	0.000	0.000	0.000
167	B	228	PRO	0	-0.004	-0.012	31.840	0.002	0.002	0.000	0.000	0.000	0.000
168	B	229	ASN	0	0.032	-0.001	33.798	0.008	0.008	0.000	0.000	0.000	0.000
169	B	230	ASP	-1	-0.912	-0.939	36.456	0.112	0.112	0.000	0.000	0.000	0.000
170	B	231	ASP	-1	-0.791	-0.912	30.660	0.201	0.201	0.000	0.000	0.000	0.000
171	B	232	PRO	0	-0.108	-0.063	31.594	0.000	0.000	0.000	0.000	0.000	0.000
172	B	233	VAL	0	-0.033	0.002	25.801	0.001	0.001	0.000	0.000	0.000	0.000
173	B	234	LEU	0	-0.041	-0.022	26.903	0.007	0.007	0.000	0.000	0.000	0.000
174	B	235	LYS	1	0.950	0.990	29.956	-0.145	-0.145	0.000	0.000	0.000	0.000
175	B	236	ASP	-1	-0.921	-0.961	31.148	0.133	0.133	0.000	0.000	0.000	0.000
176	B	237	ARG	1	0.869	0.957	24.040	-0.260	-0.260	0.000	0.000	0.000	0.000
177	B	238	HIS	1	0.885	0.927	28.216	-0.168	-0.168	0.000	0.000	0.000	0.000
178	B	239	HIS	0	0.052	0.050	33.106	0.004	0.004	0.000	0.000	0.000	0.000
179	B	240	TYR	0	-0.049	-0.026	29.253	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	241	ASP	-1	-0.768	-0.859	36.041	0.107	0.107	0.000	0.000	0.000	0.000
181	B	242	ASP	-1	-0.878	-0.966	38.056	0.101	0.101	0.000	0.000	0.000	0.000
182	B	243	GLY	0	-0.031	-0.001	38.645	0.001	0.001	0.000	0.000	0.000	0.000
183	B	244	TYR	0	-0.103	-0.081	31.515	0.013	0.013	0.000	0.000	0.000	0.000
184	B	245	ALA	0	-0.023	-0.009	33.993	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	246	THR	0	-0.006	-0.025	29.259	0.014	0.014	0.000	0.000	0.000	0.000
186	B	247	THR	0	0.034	0.028	29.976	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.904	0.950	32.110	-0.128	-0.128	0.000	0.000	0.000	0.000
188	B	249	PRO	0	-0.009	0.001	31.164	0.009	0.009	0.000	0.000	0.000	0.000
189	B	250	GLY	0	-0.036	-0.001	30.642	-0.012	-0.012	0.000	0.000	0.000	0.000
190	B	251	SER	0	-0.028	-0.023	31.923	0.000	0.000	0.000	0.000	0.000	0.000
191	B	252	ARG	1	0.861	0.916	24.311	-0.295	-0.295	0.000	0.000	0.000	0.000
192	B	253	LYS	1	0.961	0.973	28.728	-0.192	-0.192	0.000	0.000	0.000	0.000
193	B	254	HIS	0	-0.034	-0.017	29.684	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	255	VAL	0	0.000	-0.011	31.698	0.000	0.000	0.000	0.000	0.000	0.000
195	B	256	PHE	0	-0.002	0.015	27.546	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	257	TYR	0	-0.043	-0.044	24.192	0.010	0.010	0.000	0.000	0.000	0.000
197	B	258	ALA	0	0.056	0.045	28.462	0.000	0.000	0.000	0.000	0.000	0.000
198	B	259	ASP	-1	-0.960	-0.979	31.214	0.168	0.168	0.000	0.000	0.000	0.000
199	B	260	ARG	1	0.810	0.887	28.524	-0.198	-0.198	0.000	0.000	0.000	0.000
200	B	261	PRO	0	-0.030	-0.020	27.310	0.010	0.010	0.000	0.000	0.000	0.000
201	B	262	MET	0	0.019	0.010	22.707	0.010	0.010	0.000	0.000	0.000	0.000
202	B	263	ASP	-1	-0.835	-0.912	20.118	0.369	0.369	0.000	0.000	0.000	0.000
203	B	264	PRO	0	0.011	-0.009	22.846	0.010	0.010	0.000	0.000	0.000	0.000
204	B	265	GLY	0	0.031	0.016	20.398	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	266	VAL	0	0.001	0.002	18.218	0.029	0.029	0.000	0.000	0.000	0.000
206	B	267	LEU	0	-0.004	-0.004	20.396	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	268	ALA	0	0.011	0.011	23.010	-0.009	-0.009	0.000	0.000	0.000	0.000
208	B	269	THR	0	-0.006	-0.003	17.072	0.005	0.005	0.000	0.000	0.000	0.000
209	B	270	ASP	-1	-0.794	-0.858	20.506	0.361	0.361	0.000	0.000	0.000	0.000
210	B	271	GLU	-1	-0.837	-0.939	21.868	0.223	0.223	0.000	0.000	0.000	0.000
211	B	272	LEU	0	-0.063	-0.044	22.053	-0.016	-0.016	0.000	0.000	0.000	0.000
212	B	273	THR	0	-0.110	-0.063	18.181	0.006	0.006	0.000	0.000	0.000	0.000
213	B	274	LYS	1	0.802	0.919	21.500	-0.212	-0.212	0.000	0.000	0.000	0.000
214	B	275	ASP	-1	-0.778	-0.897	24.251	0.263	0.263	0.000	0.000	0.000	0.000
215	B	276	ALA	0	-0.017	-0.007	26.275	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	277	ASN	0	-0.069	-0.046	28.522	0.004	0.004	0.000	0.000	0.000	0.000
217	B	278	VAL	0	0.091	0.047	30.893	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	279	PHE	0	0.019	0.016	33.893	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	280	THR	0	-0.009	-0.012	35.722	0.001	0.001	0.000	0.000	0.000	0.000
220	B	281	GLU	-1	-0.862	-0.942	31.739	0.159	0.159	0.000	0.000	0.000	0.000
221	B	282	ALA	0	-0.034	-0.024	34.688	0.001	0.001	0.000	0.000	0.000	0.000
222	B	283	ALA	0	-0.054	-0.016	35.721	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	284	ASP	-1	-0.852	-0.926	36.878	0.107	0.107	0.000	0.000	0.000	0.000
224	B	285	PRO	0	0.002	-0.007	38.273	0.004	0.004	0.000	0.000	0.000	0.000
225	B	286	LEU	0	-0.021	-0.023	36.577	0.000	0.000	0.000	0.000	0.000	0.000
226	B	287	VAL	0	-0.055	-0.019	33.651	0.006	0.006	0.000	0.000	0.000	0.000
227	B	288	ILE	0	0.001	-0.003	34.996	0.006	0.006	0.000	0.000	0.000	0.000
228	B	289	ASP	-1	-0.859	-0.926	37.621	0.090	0.090	0.000	0.000	0.000	0.000
229	B	290	PRO	0	-0.034	-0.031	38.173	0.004	0.004	0.000	0.000	0.000	0.000
230	B	291	ALA	0	-0.043	-0.016	39.279	0.000	0.000	0.000	0.000	0.000	0.000
231	B	292	VAL	0	0.024	0.033	34.161	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	293	SER	0	0.007	-0.012	34.282	0.001	0.001	0.000	0.000	0.000	0.000
233	B	294	ARG	1	0.898	0.957	35.262	-0.085	-0.085	0.000	0.000	0.000	0.000
234	B	295	ALA	0	-0.002	0.027	37.209	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	296	ILE	0	-0.048	-0.014	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	297	ASP	-1	-0.891	-0.948	33.358	0.096	0.096	0.000	0.000	0.000	0.000
237	B	298	VAL	0	-0.025	0.003	28.040	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	299	PRO	0	-0.051	-0.038	26.837	0.002	0.002	0.000	0.000	0.000	0.000
239	B	300	VAL	0	0.033	0.025	27.231	0.013	0.013	0.000	0.000	0.000	0.000
240	B	301	MET	0	-0.035	0.008	23.345	0.003	0.003	0.000	0.000	0.000	0.000
241	B	302	PHE	0	0.001	-0.004	25.940	0.013	0.013	0.000	0.000	0.000	0.000
242	B	303	ALA	0	-0.021	-0.014	24.277	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	304	LEU	0	0.024	0.001	26.173	0.003	0.003	0.000	0.000	0.000	0.000
244	B	305	GLY	0	0.037	0.037	27.792	0.003	0.003	0.000	0.000	0.000	0.000
245	B	306	ASP	-1	-0.825	-0.940	28.299	0.178	0.178	0.000	0.000	0.000	0.000
246	B	307	ARG	1	0.907	0.948	30.558	-0.181	-0.181	0.000	0.000	0.000	0.000
247	B	308	ASP	-1	-0.789	-0.909	29.729	0.219	0.219	0.000	0.000	0.000	0.000
248	B	309	PRO	0	-0.011	0.006	30.935	-0.012	-0.012	0.000	0.000	0.000	0.000
249	B	310	LEU	0	0.014	-0.005	30.617	-0.012	-0.012	0.000	0.000	0.000	0.000
250	B	311	MET	0	-0.040	0.016	31.278	-0.013	-0.013	0.000	0.000	0.000	0.000
251	B	312	CYS	0	-0.060	-0.034	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	313	GLY	0	0.016	-0.007	36.087	0.000	0.000	0.000	0.000	0.000	0.000
253	B	314	ASP	-1	-0.959	-0.971	39.665	0.095	0.095	0.000	0.000	0.000	0.000
254	B	315	GLY	0	0.009	0.015	43.154	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	316	TYR	0	-0.061	-0.031	39.486	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	317	GLH	0	0.005	-0.021	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	318	ASP	-1	-0.854	-0.888	37.554	0.119	0.119	0.000	0.000	0.000	0.000
258	B	320	SER	0	-0.042	-0.057	35.304	0.003	0.003	0.000	0.000	0.000	0.000
259	B	321	SER	0	0.026	0.002	35.373	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	322	GLN	0	0.074	0.027	30.847	0.003	0.003	0.000	0.000	0.000	0.000
261	B	323	ALA	0	-0.026	-0.015	33.509	0.000	0.000	0.000	0.000	0.000	0.000
262	B	324	ALA	0	-0.001	0.005	36.568	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	325	LEU	0	0.051	0.038	31.383	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	326	ARG	1	0.877	0.935	33.199	-0.130	-0.130	0.000	0.000	0.000	0.000
265	B	327	ALA	0	-0.046	-0.021	35.410	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	328	GLN	0	0.031	0.011	37.866	0.003	0.003	0.000	0.000	0.000	0.000
267	B	329	GLU	-1	-0.685	-0.809	33.748	0.144	0.144	0.000	0.000	0.000	0.000
268	B	330	ALA	0	-0.002	0.009	36.507	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	331	PRO	0	-0.048	-0.026	37.446	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	332	PHE	0	-0.053	-0.026	36.733	-0.006	-0.006	0.000	0.000	0.000	0.000
271	B	333	TRP	0	0.029	0.013	30.942	0.004	0.004	0.000	0.000	0.000	0.000
272	B	334	THR	0	-0.022	-0.023	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	335	SER	0	-0.054	-0.038	36.734	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	336	ALA	0	0.031	0.040	32.330	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	337	PRO	0	-0.049	-0.010	31.549	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	338	SER	0	-0.065	-0.037	29.838	0.002	0.002	0.000	0.000	0.000	0.000
277	B	339	PHE	0	0.034	0.007	30.855	0.004	0.004	0.000	0.000	0.000	0.000
278	B	340	ASP	-1	-0.775	-0.865	27.237	0.169	0.169	0.000	0.000	0.000	0.000
279	B	341	VAL	0	-0.009	-0.009	28.839	0.006	0.006	0.000	0.000	0.000	0.000
280	B	342	ILE	0	-0.026	-0.012	24.065	0.001	0.001	0.000	0.000	0.000	0.000
281	B	343	LEU	0	-0.008	-0.005	27.479	0.005	0.005	0.000	0.000	0.000	0.000
282	B	344	VAL	0	-0.033	-0.021	23.812	0.001	0.001	0.000	0.000	0.000	0.000
283	B	345	GLU	-1	-0.911	-0.956	26.822	0.173	0.173	0.000	0.000	0.000	0.000
284	B	346	ASP	-1	-0.863	-0.901	27.385	0.218	0.218	0.000	0.000	0.000	0.000
285	B	347	ALA	0	-0.044	-0.003	25.508	0.014	0.014	0.000	0.000	0.000	0.000
286	B	348	GLY	0	0.017	-0.001	27.100	-0.016	-0.016	0.000	0.000	0.000	0.000
287	B	349	HIS	0	-0.015	-0.016	27.064	0.015	0.015	0.000	0.000	0.000	0.000
288	B	350	GLY	0	0.025	0.007	23.455	0.010	0.010	0.000	0.000	0.000	0.000
289	B	351	LEU	0	0.018	0.016	21.758	0.022	0.022	0.000	0.000	0.000	0.000
290	B	352	ASN	0	-0.024	-0.017	16.939	0.004	0.004	0.000	0.000	0.000	0.000
291	B	353	LEU	0	-0.023	-0.010	17.369	0.055	0.055	0.000	0.000	0.000	0.000
292	B	354	VAL	0	0.029	0.033	19.664	-0.016	-0.016	0.000	0.000	0.000	0.000
293	B	355	PRO	0	-0.016	-0.021	20.128	0.043	0.043	0.000	0.000	0.000	0.000
294	B	356	ASN	0	-0.028	-0.040	20.439	0.041	0.041	0.000	0.000	0.000	0.000
295	B	357	THR	0	0.026	0.004	16.581	0.014	0.014	0.000	0.000	0.000	0.000
296	B	358	ARG	1	0.932	0.949	12.997	-0.650	-0.650	0.000	0.000	0.000	0.000
297	B	359	VAL	0	0.061	0.049	17.548	0.006	0.006	0.000	0.000	0.000	0.000
298	B	360	TYR	0	0.053	0.020	19.203	-0.012	-0.012	0.000	0.000	0.000	0.000
299	B	361	GLN	0	-0.028	-0.024	13.559	0.019	0.019	0.000	0.000	0.000	0.000
300	B	362	ASP	-1	-0.911	-0.950	16.098	0.492	0.492	0.000	0.000	0.000	0.000
301	B	363	ALA	0	0.004	0.004	17.920	-0.022	-0.022	0.000	0.000	0.000	0.000
302	B	364	SER	0	-0.009	-0.026	18.025	-0.033	-0.033	0.000	0.000	0.000	0.000
303	B	365	ARG	1	0.939	0.972	12.705	-0.513	-0.513	0.000	0.000	0.000	0.000
304	B	366	ASP	-1	-0.902	-0.945	17.198	0.269	0.269	0.000	0.000	0.000	0.000
305	B	367	TRP	0	-0.060	-0.037	20.072	-0.028	-0.028	0.000	0.000	0.000	0.000
306	B	368	LEU	0	-0.017	-0.013	16.519	-0.022	-0.022	0.000	0.000	0.000	0.000
307	B	369	ASP	-1	-0.830	-0.890	16.965	0.315	0.315	0.000	0.000	0.000	0.000
308	B	370	ARG	1	0.765	0.872	19.728	-0.209	-0.209	0.000	0.000	0.000	0.000
309	B	371	VAL	0	-0.031	-0.002	22.891	-0.026	-0.026	0.000	0.000	0.000	0.000
310	B	372	VAL	0	-0.093	-0.043	19.928	-0.015	-0.015	0.000	0.000	0.000	0.000
311	B	373	GLY	0	0.055	0.033	19.164	-0.029	-0.029	0.000	0.000	0.000	0.000
312	B	374	HIS	0	0.024	0.020	14.610	-0.012	-0.012	0.000	0.000	0.000	0.000
313	B	375	GLY	0	0.040	0.008	16.353	-0.021	-0.021	0.000	0.000	0.000	0.000
314	B	376	LEU	0	-0.073	-0.035	11.949	-0.064	-0.064	0.000	0.000	0.000	0.000
315	B	377	GLU	-1	-0.869	-0.917	16.202	0.092	0.092	0.000	0.000	0.000	0.000
316	B	378	HIS	0	-0.035	-0.038	16.765	-0.021	-0.021	0.000	0.000	0.000	0.000
317	B	379	HIS	0	-0.027	-0.009	17.989	0.009	0.009	0.000	0.000	0.000	0.000
318	B	380	HIS	0	0.014	0.018	23.093	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:61:SER)