FMO DATABASE

FMODB ID: LJ9Y9

Calculation Name: 1XM3-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XM3

Chain ID: D

ChEMBL ID:

UniProt ID: O31618

Base Structure: X-ray

Registration Date: 2023-06-19

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	249
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2980884.719145
FMO2-HF: Nuclear repulsion	2888168.862154
FMO2-HF: Total energy	-92715.856992
FMO2-MP2: Total energy	-92985.049752

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(D:2:SER)

Summations of interaction energy for fragment #1(D:2: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.
-19.975	-15.106	6.811	-5.438	-6.243	0.019

Interaction energy analysis for fragmet #1(D:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.034

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	D	4	LEU	0	0.023	0.033	3.684	0.386	2.943	0.017	-1.318	-1.255	0.006
4	D	5	THR	0	0.001	-0.020	5.733	-0.845	-0.812	-0.001	-0.001	-0.031	0.000
5	D	6	ILE	0	0.021	0.006	7.827	0.033	0.033	0.000	0.000	0.000	0.000
6	D	7	GLY	0	0.040	0.022	11.085	-0.075	-0.075	0.000	0.000	0.000	0.000
7	D	8	GLY	0	-0.047	-0.018	11.983	-0.037	-0.037	0.000	0.000	0.000	0.000
8	D	9	LYS	1	0.899	0.965	12.393	-0.059	-0.059	0.000	0.000	0.000	0.000
9	D	10	SER	0	0.023	0.000	7.925	0.193	0.193	0.000	0.000	0.000	0.000
10	D	11	PHE	0	-0.052	-0.038	8.526	-0.146	-0.146	0.000	0.000	0.000	0.000
11	D	12	GLN	0	-0.009	-0.010	8.085	-0.052	-0.052	0.000	0.000	0.000	0.000
12	D	13	SER	0	0.016	0.023	8.659	-0.127	-0.127	0.000	0.000	0.000	0.000
13	D	14	ARG	1	0.800	0.867	1.947	-17.596	-17.837	6.459	-2.926	-3.293	0.023
14	D	15	LEU	0	0.000	0.010	9.275	0.066	0.066	0.000	0.000	0.000	0.000
15	D	16	LEU	0	0.008	0.035	11.726	-0.066	-0.066	0.000	0.000	0.000	0.000
16	D	17	LEU	0	0.021	0.014	15.276	-0.007	-0.007	0.000	0.000	0.000	0.000
17	D	18	GLY	0	-0.008	0.001	18.934	-0.005	-0.005	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.043	-0.039	22.225	-0.016	-0.016	0.000	0.000	0.000	0.000
19	D	20	GLY	0	0.011	-0.018	25.332	0.006	0.006	0.000	0.000	0.000	0.000
20	D	21	LYS	1	0.786	0.906	24.554	-0.058	-0.058	0.000	0.000	0.000	0.000
21	D	22	TYR	0	0.011	0.012	23.280	0.001	0.001	0.000	0.000	0.000	0.000
22	D	23	PRO	0	0.022	0.012	30.120	0.000	0.000	0.000	0.000	0.000	0.000
23	D	24	SER	0	0.032	0.015	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	25	PHE	0	0.056	0.019	31.071	0.001	0.001	0.000	0.000	0.000	0.000
25	D	26	ASP	-1	-0.873	-0.921	30.606	-0.025	-0.025	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.022	0.010	29.194	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	28	GLN	0	0.006	-0.001	26.366	0.006	0.006	0.000	0.000	0.000	0.000
28	D	29	LYS	1	0.888	0.938	25.851	0.043	0.043	0.000	0.000	0.000	0.000
29	D	30	GLU	-1	-0.911	-0.959	25.507	-0.062	-0.062	0.000	0.000	0.000	0.000
30	D	31	ALA	0	-0.014	-0.016	24.195	-0.010	-0.010	0.000	0.000	0.000	0.000
31	D	32	VAL	0	0.005	-0.003	20.899	-0.003	-0.003	0.000	0.000	0.000	0.000
32	D	33	ALA	0	-0.012	0.011	20.413	-0.011	-0.011	0.000	0.000	0.000	0.000
33	D	34	VAL	0	-0.038	-0.025	20.164	-0.022	-0.022	0.000	0.000	0.000	0.000
34	D	35	SER	0	-0.081	-0.042	18.080	-0.008	-0.008	0.000	0.000	0.000	0.000
35	D	36	GLU	-1	-0.862	-0.931	14.617	-0.327	-0.327	0.000	0.000	0.000	0.000
36	D	37	SER	0	-0.091	-0.055	14.764	-0.020	-0.020	0.000	0.000	0.000	0.000
37	D	38	ASP	-1	-0.769	-0.893	12.391	-0.198	-0.198	0.000	0.000	0.000	0.000
38	D	39	ILE	0	-0.061	-0.031	12.325	0.004	0.004	0.000	0.000	0.000	0.000
39	D	40	LEU	0	0.013	0.018	16.279	0.008	0.008	0.000	0.000	0.000	0.000
40	D	41	THR	0	-0.007	-0.006	19.702	0.002	0.002	0.000	0.000	0.000	0.000
41	D	42	PHE	0	0.019	-0.020	21.452	-0.013	-0.013	0.000	0.000	0.000	0.000
42	D	43	ALA	0	0.023	0.019	25.225	0.003	0.003	0.000	0.000	0.000	0.000
43	D	44	VAL	0	0.060	0.025	27.444	-0.008	-0.008	0.000	0.000	0.000	0.000
44	D	45	ARG	1	0.964	0.993	29.826	-0.048	-0.048	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.896	0.960	29.309	-0.052	-0.052	0.000	0.000	0.000	0.000
46	D	47	MET	0	0.004	0.018	29.033	-0.003	-0.003	0.000	0.000	0.000	0.000
47	D	48	ASN	0	-0.014	-0.019	33.420	0.002	0.002	0.000	0.000	0.000	0.000
48	D	49	ILE	0	-0.052	0.001	30.727	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	50	PHE	0	0.021	-0.011	33.587	0.004	0.004	0.000	0.000	0.000	0.000
50	D	51	GLU	-1	-0.939	-0.958	37.709	0.025	0.025	0.000	0.000	0.000	0.000
51	D	52	ALA	0	-0.009	0.000	41.493	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	53	SER	0	-0.006	-0.017	39.991	0.001	0.001	0.000	0.000	0.000	0.000
53	D	54	GLN	0	-0.051	-0.013	36.024	0.000	0.000	0.000	0.000	0.000	0.000
54	D	55	PRO	0	0.038	0.002	34.652	-0.002	-0.002	0.000	0.000	0.000	0.000
55	D	56	ASN	0	0.022	0.007	31.766	0.007	0.007	0.000	0.000	0.000	0.000
56	D	57	PHE	0	0.007	-0.012	28.735	-0.003	-0.003	0.000	0.000	0.000	0.000
57	D	58	LEU	0	0.030	0.026	25.235	-0.002	-0.002	0.000	0.000	0.000	0.000
58	D	59	GLU	-1	-0.861	-0.917	28.751	-0.009	-0.009	0.000	0.000	0.000	0.000
59	D	60	GLN	0	-0.097	-0.060	30.608	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	61	LEU	0	0.003	0.011	24.710	-0.009	-0.009	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.808	-0.860	25.872	-0.068	-0.068	0.000	0.000	0.000	0.000
62	D	63	LEU	0	0.041	-0.013	24.173	-0.006	-0.006	0.000	0.000	0.000	0.000
63	D	64	SER	0	-0.061	-0.024	23.174	0.000	0.000	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.828	0.887	20.650	0.081	0.081	0.000	0.000	0.000	0.000
65	D	66	TYR	0	-0.031	-0.011	18.590	-0.010	-0.010	0.000	0.000	0.000	0.000
66	D	67	THR	0	-0.009	0.014	16.200	-0.001	-0.001	0.000	0.000	0.000	0.000
67	D	68	LEU	0	0.000	-0.020	18.388	0.018	0.018	0.000	0.000	0.000	0.000
68	D	69	LEU	0	0.041	0.021	16.586	0.009	0.009	0.000	0.000	0.000	0.000
69	D	70	PRO	0	-0.004	0.030	20.253	0.005	0.005	0.000	0.000	0.000	0.000
70	D	71	ASN	0	-0.001	-0.024	22.853	0.005	0.005	0.000	0.000	0.000	0.000
71	D	72	THR	0	-0.009	-0.013	24.464	-0.009	-0.009	0.000	0.000	0.000	0.000
72	D	73	ALA	0	0.039	0.039	26.949	-0.004	-0.004	0.000	0.000	0.000	0.000
73	D	74	GLY	0	-0.070	-0.048	28.488	-0.007	-0.007	0.000	0.000	0.000	0.000
74	D	75	ALA	0	-0.056	-0.017	30.351	-0.006	-0.006	0.000	0.000	0.000	0.000
75	D	76	SER	0	-0.012	-0.008	31.888	0.004	0.004	0.000	0.000	0.000	0.000
76	D	77	THR	0	-0.033	-0.027	33.813	0.000	0.000	0.000	0.000	0.000	0.000
77	D	78	ALA	0	0.037	0.000	30.800	0.002	0.002	0.000	0.000	0.000	0.000
78	D	79	GLU	-1	-0.832	-0.913	31.673	0.057	0.057	0.000	0.000	0.000	0.000
79	D	80	GLU	-1	-0.899	-0.952	33.987	0.050	0.050	0.000	0.000	0.000	0.000
80	D	81	ALA	0	0.037	0.014	28.415	-0.001	-0.001	0.000	0.000	0.000	0.000
81	D	82	VAL	0	0.031	0.019	29.553	0.001	0.001	0.000	0.000	0.000	0.000
82	D	83	ARG	1	0.901	0.952	30.679	-0.045	-0.045	0.000	0.000	0.000	0.000
83	D	84	ILE	0	-0.008	0.000	29.119	-0.004	-0.004	0.000	0.000	0.000	0.000
84	D	85	ALA	0	0.045	0.022	26.855	-0.002	-0.002	0.000	0.000	0.000	0.000
85	D	86	ARG	1	0.779	0.846	28.396	-0.050	-0.050	0.000	0.000	0.000	0.000
86	D	87	LEU	0	-0.024	0.007	30.939	-0.004	-0.004	0.000	0.000	0.000	0.000
87	D	88	ALA	0	0.033	0.011	27.227	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	89	LYS	1	0.923	0.969	27.185	-0.053	-0.053	0.000	0.000	0.000	0.000
89	D	90	ALA	0	-0.033	-0.010	28.674	-0.005	-0.005	0.000	0.000	0.000	0.000
90	D	91	SER	0	-0.055	-0.031	30.783	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	92	GLY	0	-0.026	-0.003	28.872	-0.004	-0.004	0.000	0.000	0.000	0.000
92	D	93	LEU	0	-0.055	-0.026	26.323	-0.004	-0.004	0.000	0.000	0.000	0.000
93	D	94	CYS	0	-0.058	-0.046	23.339	0.011	0.011	0.000	0.000	0.000	0.000
94	D	95	ASP	-1	-0.825	-0.874	19.220	0.025	0.025	0.000	0.000	0.000	0.000
95	D	96	MET	0	-0.050	-0.032	14.427	0.020	0.020	0.000	0.000	0.000	0.000
96	D	97	ILE	0	-0.018	-0.007	19.699	-0.012	-0.012	0.000	0.000	0.000	0.000
97	D	98	LYS	1	0.797	0.896	19.820	-0.148	-0.148	0.000	0.000	0.000	0.000
98	D	99	VAL	0	-0.008	-0.013	21.225	-0.019	-0.019	0.000	0.000	0.000	0.000
99	D	100	GLU	-1	-0.852	-0.956	23.274	0.131	0.131	0.000	0.000	0.000	0.000
100	D	101	VAL	0	0.013	0.012	25.529	-0.011	-0.011	0.000	0.000	0.000	0.000
101	D	102	ILE	0	-0.035	0.002	28.698	0.003	0.003	0.000	0.000	0.000	0.000
102	D	103	GLY	0	0.040	0.020	30.274	-0.006	-0.006	0.000	0.000	0.000	0.000
103	D	104	CYM	-1	-0.805	-0.772	32.572	0.064	0.064	0.000	0.000	0.000	0.000
104	D	105	SER	0	0.001	-0.002	33.463	0.003	0.003	0.000	0.000	0.000	0.000
105	D	106	ARG	1	0.929	0.953	35.741	-0.055	-0.055	0.000	0.000	0.000	0.000
106	D	107	SER	0	-0.125	-0.165	31.457	0.002	0.002	0.000	0.000	0.000	0.000
107	D	108	LEU	0	0.002	-0.025	29.907	0.005	0.005	0.000	0.000	0.000	0.000
108	D	109	LEU	0	-0.012	-0.003	26.999	0.009	0.009	0.000	0.000	0.000	0.000
109	D	110	PRO	0	0.007	0.001	24.673	-0.008	-0.008	0.000	0.000	0.000	0.000
110	D	111	ASP	-1	-0.815	-0.898	27.834	0.079	0.079	0.000	0.000	0.000	0.000
111	D	112	PRO	0	-0.002	0.001	27.182	0.004	0.004	0.000	0.000	0.000	0.000
112	D	113	VAL	0	0.012	0.005	28.006	0.003	0.003	0.000	0.000	0.000	0.000
113	D	114	GLU	-1	-0.769	-0.883	30.200	0.067	0.067	0.000	0.000	0.000	0.000
114	D	115	THR	0	-0.029	-0.021	24.037	0.001	0.001	0.000	0.000	0.000	0.000
115	D	116	LEU	0	-0.001	0.005	24.704	0.006	0.006	0.000	0.000	0.000	0.000
116	D	117	LYS	1	0.808	0.887	26.722	-0.062	-0.062	0.000	0.000	0.000	0.000
117	D	118	ALA	0	-0.004	-0.007	27.279	-0.003	-0.003	0.000	0.000	0.000	0.000
118	D	119	SER	0	-0.038	-0.038	22.910	0.004	0.004	0.000	0.000	0.000	0.000
119	D	120	GLU	-1	-0.920	-0.954	24.647	0.079	0.079	0.000	0.000	0.000	0.000
120	D	121	GLN	0	-0.049	-0.021	26.523	-0.006	-0.006	0.000	0.000	0.000	0.000
121	D	122	LEU	0	-0.014	-0.024	25.113	-0.005	-0.005	0.000	0.000	0.000	0.000
122	D	123	LEU	0	-0.018	-0.006	20.444	-0.002	-0.002	0.000	0.000	0.000	0.000
123	D	124	GLU	-1	-0.921	-0.936	24.461	0.047	0.047	0.000	0.000	0.000	0.000
124	D	125	GLU	-1	-0.863	-0.900	27.826	0.047	0.047	0.000	0.000	0.000	0.000
125	D	126	GLY	0	-0.046	-0.032	25.124	-0.005	-0.005	0.000	0.000	0.000	0.000
126	D	127	PHE	0	-0.081	-0.038	22.963	-0.004	-0.004	0.000	0.000	0.000	0.000
127	D	128	ILE	0	0.018	0.017	16.458	0.007	0.007	0.000	0.000	0.000	0.000
128	D	129	VAL	0	0.003	-0.021	19.049	0.000	0.000	0.000	0.000	0.000	0.000
129	D	130	LEU	0	0.023	0.006	14.626	0.023	0.023	0.000	0.000	0.000	0.000
130	D	131	PRO	0	0.021	0.016	17.980	-0.012	-0.012	0.000	0.000	0.000	0.000
131	D	132	TYR	0	0.005	0.004	19.110	0.018	0.018	0.000	0.000	0.000	0.000
132	D	133	THR	0	-0.002	-0.010	19.492	-0.027	-0.027	0.000	0.000	0.000	0.000
133	D	134	SER	0	0.013	0.001	21.901	0.010	0.010	0.000	0.000	0.000	0.000
134	D	135	ASP	-1	-0.829	-0.932	21.068	0.170	0.170	0.000	0.000	0.000	0.000
135	D	136	ASP	-1	-0.883	-0.931	22.121	0.126	0.126	0.000	0.000	0.000	0.000
136	D	137	VAL	0	0.059	0.003	20.025	0.008	0.008	0.000	0.000	0.000	0.000
137	D	138	VAL	0	0.003	-0.002	21.089	0.009	0.009	0.000	0.000	0.000	0.000
138	D	139	LEU	0	0.000	0.006	23.129	-0.002	-0.002	0.000	0.000	0.000	0.000
139	D	140	ALA	0	0.036	0.012	18.152	0.001	0.001	0.000	0.000	0.000	0.000
140	D	141	ARG	1	0.869	0.920	18.932	-0.126	-0.126	0.000	0.000	0.000	0.000
141	D	142	LYS	1	0.820	0.900	20.088	-0.114	-0.114	0.000	0.000	0.000	0.000
142	D	143	LEU	0	0.054	0.021	20.244	-0.007	-0.007	0.000	0.000	0.000	0.000
143	D	144	GLU	-1	-0.780	-0.886	14.985	0.237	0.237	0.000	0.000	0.000	0.000
144	D	145	GLU	-1	-0.848	-0.897	18.458	0.109	0.109	0.000	0.000	0.000	0.000
145	D	146	LEU	0	-0.042	-0.001	21.241	-0.011	-0.011	0.000	0.000	0.000	0.000
146	D	147	GLY	0	-0.039	-0.020	19.375	-0.011	-0.011	0.000	0.000	0.000	0.000
147	D	148	VAL	0	-0.071	-0.018	16.896	-0.001	-0.001	0.000	0.000	0.000	0.000
148	D	149	HIS	0	0.038	0.008	14.534	0.013	0.013	0.000	0.000	0.000	0.000
149	D	150	ALA	0	0.017	-0.001	12.734	0.060	0.060	0.000	0.000	0.000	0.000
150	D	151	ILE	0	-0.003	0.013	13.623	-0.063	-0.063	0.000	0.000	0.000	0.000
151	D	152	MET	0	-0.036	-0.016	14.456	0.078	0.078	0.000	0.000	0.000	0.000
152	D	153	PRO	0	0.011	0.027	15.547	-0.043	-0.043	0.000	0.000	0.000	0.000
153	D	154	GLY	0	0.026	0.009	18.049	0.022	0.022	0.000	0.000	0.000	0.000
154	D	155	ALA	0	-0.045	-0.013	19.319	0.001	0.001	0.000	0.000	0.000	0.000
155	D	156	SER	0	0.002	-0.010	20.718	-0.011	-0.011	0.000	0.000	0.000	0.000
156	D	157	PRO	0	0.027	0.013	24.243	0.006	0.006	0.000	0.000	0.000	0.000
157	D	158	ILE	0	0.081	0.049	24.886	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	159	GLY	0	-0.037	-0.017	26.041	-0.009	-0.009	0.000	0.000	0.000	0.000
159	D	160	SER	0	-0.030	-0.023	26.783	-0.006	-0.006	0.000	0.000	0.000	0.000
160	D	161	GLY	0	-0.017	-0.010	25.983	-0.007	-0.007	0.000	0.000	0.000	0.000
161	D	162	GLN	0	-0.029	-0.025	26.571	-0.005	-0.005	0.000	0.000	0.000	0.000
162	D	163	GLY	0	-0.032	0.008	22.138	-0.002	-0.002	0.000	0.000	0.000	0.000
163	D	164	ILE	0	-0.043	-0.026	19.088	0.002	0.002	0.000	0.000	0.000	0.000
164	D	165	LEU	0	-0.002	-0.009	21.543	-0.012	-0.012	0.000	0.000	0.000	0.000
165	D	166	ASN	0	-0.039	-0.010	22.897	-0.010	-0.010	0.000	0.000	0.000	0.000
166	D	167	PRO	0	0.039	0.010	19.649	0.015	0.015	0.000	0.000	0.000	0.000
167	D	168	LEU	0	0.003	0.023	19.206	0.019	0.019	0.000	0.000	0.000	0.000
168	D	169	ASN	0	-0.001	-0.014	20.139	0.006	0.006	0.000	0.000	0.000	0.000
169	D	170	LEU	0	-0.001	-0.004	14.969	0.010	0.010	0.000	0.000	0.000	0.000
170	D	171	SER	0	0.002	-0.027	15.692	0.041	0.041	0.000	0.000	0.000	0.000
171	D	172	PHE	0	-0.007	-0.007	15.732	0.010	0.010	0.000	0.000	0.000	0.000
172	D	173	ILE	0	-0.059	-0.021	15.252	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	174	ILE	0	-0.035	-0.025	11.246	0.008	0.008	0.000	0.000	0.000	0.000
174	D	175	GLU	-1	-0.910	-0.931	11.816	0.271	0.271	0.000	0.000	0.000	0.000
175	D	176	GLN	0	-0.099	-0.042	13.713	-0.047	-0.047	0.000	0.000	0.000	0.000
176	D	177	ALA	0	-0.059	-0.019	11.756	-0.030	-0.030	0.000	0.000	0.000	0.000
177	D	178	LYS	1	0.801	0.887	11.679	-0.209	-0.209	0.000	0.000	0.000	0.000
178	D	179	VAL	0	-0.056	-0.008	10.697	-0.034	-0.034	0.000	0.000	0.000	0.000
179	D	180	PRO	0	0.011	0.003	7.822	0.036	0.036	0.000	0.000	0.000	0.000
180	D	181	VAL	0	0.018	0.019	9.281	-0.164	-0.164	0.000	0.000	0.000	0.000
181	D	182	ILE	0	-0.039	-0.015	10.463	0.172	0.172	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.012	0.010	12.508	-0.099	-0.099	0.000	0.000	0.000	0.000
183	D	184	ASP	-1	-0.787	-0.894	15.305	0.199	0.199	0.000	0.000	0.000	0.000
184	D	185	ALA	0	0.024	0.000	18.142	-0.027	-0.027	0.000	0.000	0.000	0.000
185	D	186	GLY	0	0.013	0.022	21.001	0.011	0.011	0.000	0.000	0.000	0.000
186	D	187	ILE	0	-0.039	-0.025	17.852	-0.010	-0.010	0.000	0.000	0.000	0.000
187	D	188	GLY	0	0.017	0.011	21.608	-0.012	-0.012	0.000	0.000	0.000	0.000
188	D	189	SER	0	-0.071	-0.049	22.294	-0.018	-0.018	0.000	0.000	0.000	0.000
189	D	190	PRO	0	0.086	0.010	18.753	0.019	0.019	0.000	0.000	0.000	0.000
190	D	191	LYS	1	0.867	0.926	17.896	-0.073	-0.073	0.000	0.000	0.000	0.000
191	D	192	ASP	-1	-0.758	-0.862	18.514	0.121	0.121	0.000	0.000	0.000	0.000
192	D	193	ALA	0	0.012	0.013	15.354	0.032	0.032	0.000	0.000	0.000	0.000
193	D	194	ALA	0	0.020	0.003	13.741	0.056	0.056	0.000	0.000	0.000	0.000
194	D	195	TYR	0	0.008	-0.001	13.596	0.034	0.034	0.000	0.000	0.000	0.000
195	D	196	ALA	0	0.025	0.009	13.915	0.028	0.028	0.000	0.000	0.000	0.000
196	D	197	MET	0	-0.034	0.000	7.531	0.037	0.037	0.000	0.000	0.000	0.000
197	D	198	GLU	-1	-0.874	-0.913	9.825	0.200	0.200	0.000	0.000	0.000	0.000
198	D	199	LEU	0	-0.068	-0.040	12.206	-0.013	-0.013	0.000	0.000	0.000	0.000
199	D	200	GLY	0	0.038	0.013	9.015	-0.035	-0.035	0.000	0.000	0.000	0.000
200	D	201	ALA	0	-0.046	0.000	8.591	0.161	0.161	0.000	0.000	0.000	0.000
201	D	202	ASP	-1	-0.822	-0.919	4.910	3.400	3.476	-0.001	-0.002	-0.073	0.000
202	D	203	GLY	0	0.015	-0.008	7.032	0.334	0.334	0.000	0.000	0.000	0.000
203	D	204	VAL	0	-0.025	-0.010	9.742	-0.109	-0.109	0.000	0.000	0.000	0.000
204	D	205	LEU	0	0.001	0.021	13.451	-0.038	-0.038	0.000	0.000	0.000	0.000
205	D	206	LEU	0	0.013	-0.001	16.395	-0.024	-0.024	0.000	0.000	0.000	0.000
206	D	207	ASN	0	0.044	-0.010	19.534	-0.026	-0.026	0.000	0.000	0.000	0.000
207	D	208	THR	0	0.027	0.002	22.972	-0.009	-0.009	0.000	0.000	0.000	0.000
208	D	209	ALA	0	0.015	0.045	22.539	-0.010	-0.010	0.000	0.000	0.000	0.000
209	D	210	VAL	0	0.009	0.005	20.934	-0.009	-0.009	0.000	0.000	0.000	0.000
210	D	211	SER	0	-0.035	-0.046	24.261	-0.007	-0.007	0.000	0.000	0.000	0.000
211	D	212	GLY	0	-0.010	-0.012	27.140	-0.005	-0.005	0.000	0.000	0.000	0.000
212	D	213	ALA	0	-0.028	0.007	27.001	-0.001	-0.001	0.000	0.000	0.000	0.000
213	D	214	ASP	-1	-0.877	-0.945	29.066	0.008	0.008	0.000	0.000	0.000	0.000
214	D	215	ASP	-1	-0.860	-0.919	28.931	-0.030	-0.030	0.000	0.000	0.000	0.000
215	D	216	PRO	0	-0.003	-0.006	26.810	-0.003	-0.003	0.000	0.000	0.000	0.000
216	D	217	VAL	0	0.033	0.025	25.090	0.001	0.001	0.000	0.000	0.000	0.000
217	D	218	LYS	1	0.837	0.904	24.153	0.021	0.021	0.000	0.000	0.000	0.000
218	D	219	MET	0	0.005	0.008	22.989	-0.005	-0.005	0.000	0.000	0.000	0.000
219	D	220	ALA	0	0.003	0.004	20.933	0.008	0.008	0.000	0.000	0.000	0.000
220	D	221	ARG	1	0.976	0.987	19.287	0.075	0.075	0.000	0.000	0.000	0.000
221	D	222	ALA	0	-0.022	-0.010	18.783	-0.015	-0.015	0.000	0.000	0.000	0.000
222	D	223	MET	0	-0.008	-0.004	17.655	0.007	0.007	0.000	0.000	0.000	0.000
223	D	224	LYS	1	0.782	0.898	13.820	0.364	0.364	0.000	0.000	0.000	0.000
224	D	225	LEU	0	-0.012	-0.009	13.770	-0.017	-0.017	0.000	0.000	0.000	0.000
225	D	226	ALA	0	-0.051	-0.015	14.305	-0.015	-0.015	0.000	0.000	0.000	0.000
226	D	227	VAL	0	0.018	0.002	10.124	0.027	0.027	0.000	0.000	0.000	0.000
227	D	228	GLU	-1	-0.824	-0.904	9.592	-0.354	-0.354	0.000	0.000	0.000	0.000
228	D	229	ALA	0	-0.020	-0.020	9.872	-0.067	-0.067	0.000	0.000	0.000	0.000
229	D	230	GLY	0	0.022	0.001	11.611	-0.003	-0.003	0.000	0.000	0.000	0.000
230	D	231	ARG	1	0.831	0.910	2.836	-1.710	-0.878	0.195	-0.311	-0.717	-0.001
231	D	232	LEU	0	0.013	-0.001	7.247	-0.053	-0.053	0.000	0.000	0.000	0.000
232	D	233	SER	0	-0.082	-0.045	8.803	0.060	0.060	0.000	0.000	0.000	0.000
233	D	234	TYR	0	-0.045	-0.011	6.198	0.093	0.093	0.000	0.000	0.000	0.000
234	D	235	GLU	-1	-0.874	-0.929	3.029	-3.943	-2.331	0.142	-0.880	-0.874	-0.009
235	D	236	ALA	0	-0.061	-0.025	7.764	0.052	0.052	0.000	0.000	0.000	0.000
236	D	237	GLY	0	-0.013	0.015	11.270	0.008	0.008	0.000	0.000	0.000	0.000
237	D	238	ARG	1	0.842	0.927	13.291	-0.142	-0.142	0.000	0.000	0.000	0.000
238	D	239	ILE	0	0.010	0.000	15.880	0.009	0.009	0.000	0.000	0.000	0.000
239	D	240	PRO	0	0.025	0.005	19.578	0.009	0.009	0.000	0.000	0.000	0.000
240	D	241	LEU	0	0.014	0.007	21.455	-0.010	-0.010	0.000	0.000	0.000	0.000
241	D	242	LYS	1	0.907	0.964	24.248	-0.035	-0.035	0.000	0.000	0.000	0.000
242	D	243	GLN	0	0.081	0.037	27.533	-0.003	-0.003	0.000	0.000	0.000	0.000
243	D	244	TYR	0	0.002	-0.023	30.115	-0.006	-0.006	0.000	0.000	0.000	0.000
244	D	245	GLY	0	0.006	0.014	33.432	-0.003	-0.003	0.000	0.000	0.000	0.000
245	D	246	THR	0	0.007	0.010	34.888	-0.002	-0.002	0.000	0.000	0.000	0.000
246	D	247	ALA	0	0.062	0.014	36.203	0.002	0.002	0.000	0.000	0.000	0.000
247	D	248	SER	0	-0.065	-0.029	34.584	0.002	0.002	0.000	0.000	0.000	0.000
248	D	249	SER	0	-0.063	-0.032	31.765	0.005	0.005	0.000	0.000	0.000	0.000
249	D	250	PRO	0	0.023	0.027	33.065	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:SER)