FMO DATABASE

FMODB ID: N9R3Q

Calculation Name: 4E3Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E3Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q2K3F6

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2537578.016124
FMO2-HF: Nuclear repulsion	2452884.735453
FMO2-HF: Total energy	-84693.280671
FMO2-MP2: Total energy	-84937.764377

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(A:2:SER)

Summations of interaction energy for fragment #1(A: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.
-4.131	0.401	0.883	-2.213	-3.201	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.015

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	A	4	THR	0	-0.026	-0.012	2.464	-3.295	0.094	0.821	-1.861	-2.349	0.003
4	A	5	PRO	0	0.017	0.015	4.183	1.277	1.406	0.000	-0.014	-0.115	0.000
5	A	6	VAL	0	0.016	0.007	6.504	0.490	0.490	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.005	0.003	8.974	-0.441	-0.441	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.012	0.019	12.756	0.103	0.103	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.009	-0.016	15.213	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.048	0.017	18.313	0.002	0.002	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.005	-0.010	21.416	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.009	-0.008	20.408	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.018	0.004	21.474	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.981	0.980	23.671	-0.276	-0.276	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.008	0.012	25.859	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.072	0.017	24.797	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.067	0.040	22.588	0.019	0.019	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.022	0.022	20.970	0.050	0.050	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.027	-0.024	21.033	0.032	0.032	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.004	-0.002	18.381	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.042	0.000	16.736	0.056	0.056	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.856	0.917	16.150	-0.311	-0.311	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.030	-0.002	17.112	0.024	0.024	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.006	-0.009	14.116	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.057	0.034	12.157	0.059	0.059	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.920	0.978	12.694	-0.376	-0.376	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.062	-0.040	14.254	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.008	0.008	10.129	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.066	-0.037	8.403	0.266	0.266	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.921	0.976	3.509	-7.890	-7.119	0.064	-0.286	-0.549	0.001
30	A	31	VAL	0	-0.036	-0.025	8.681	-0.257	-0.257	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.031	0.020	12.123	0.043	0.043	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.014	-0.026	14.010	-0.140	-0.140	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.012	-0.004	17.344	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.032	-0.009	20.022	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.024	0.008	23.439	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.004	-0.002	26.450	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.012	-0.011	27.500	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.883	0.908	18.691	-0.532	-0.532	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.900	-0.939	23.624	0.303	0.303	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.033	-0.020	24.739	0.013	0.013	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.008	-0.009	20.777	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.767	-0.850	20.000	0.585	0.585	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.016	0.022	20.451	0.021	0.021	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.069	-0.034	18.650	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.029	-0.030	15.063	0.035	0.035	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.032	0.031	16.590	0.051	0.051	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.008	0.002	18.667	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.039	-0.011	13.505	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.024	0.021	12.947	0.026	0.026	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.917	-0.956	14.863	0.447	0.447	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.144	-0.076	16.662	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.046	-0.028	13.815	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.035	-0.016	11.335	0.079	0.079	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.916	-0.963	6.738	2.529	2.529	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.001	-0.021	9.939	0.060	0.060	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.023	0.022	11.062	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.020	0.010	13.829	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.059	-0.030	14.221	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.021	0.019	18.415	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.020	-0.002	21.464	0.018	0.018	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.856	-0.940	23.830	0.262	0.262	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.005	-0.027	23.980	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.022	-0.001	26.519	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.050	-0.032	28.351	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.045	0.017	27.098	0.019	0.019	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.003	-0.003	25.893	0.014	0.014	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.776	-0.881	24.548	0.317	0.317	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.010	0.016	22.001	0.045	0.045	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.053	0.026	20.792	0.041	0.041	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.014	0.006	19.754	0.037	0.037	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.006	-0.001	18.153	0.066	0.066	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.023	-0.007	16.040	0.101	0.101	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.002	-0.002	14.836	0.051	0.051	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.089	-0.038	14.638	0.057	0.057	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.019	0.007	11.059	0.150	0.150	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.826	-0.879	10.365	0.853	0.853	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.907	0.937	9.995	-0.484	-0.484	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.031	-0.002	10.210	0.155	0.155	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.011	-0.019	6.467	0.464	0.464	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.007	0.009	5.149	0.760	0.826	-0.001	0.000	-0.064	0.000
81	A	82	ARG	1	0.807	0.885	4.529	-0.237	-0.060	-0.001	-0.052	-0.124	0.000
82	A	83	LEU	0	-0.034	-0.023	7.825	0.313	0.313	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.768	-0.849	8.474	0.718	0.718	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.023	0.008	11.725	-0.145	-0.145	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.040	-0.005	14.582	0.101	0.101	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.008	-0.001	17.400	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.026	-0.026	20.045	0.047	0.047	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.037	-0.046	22.910	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.044	-0.003	24.460	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.021	0.005	26.258	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.075	-0.028	29.935	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.034	0.004	33.435	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.821	-0.907	36.729	0.141	0.141	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.012	-0.006	40.090	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.048	-0.028	43.261	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.042	0.029	45.722	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.786	0.853	47.461	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.044	-0.007	47.093	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.850	-0.882	49.151	0.071	0.071	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.842	-0.913	50.503	0.079	0.079	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.126	-0.034	45.050	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.001	-0.019	46.193	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.062	0.012	44.457	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.869	-0.915	42.762	0.104	0.104	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.778	0.864	41.151	-0.107	-0.107	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.008	-0.002	40.295	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.798	-0.865	37.398	0.149	0.149	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.950	0.964	35.851	-0.153	-0.153	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.043	0.002	35.383	0.016	0.016	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.021	-0.022	35.118	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.766	0.856	32.702	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.005	-0.011	30.214	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.027	-0.010	29.813	0.028	0.028	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.006	0.012	30.280	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.014	0.001	29.721	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.079	0.057	27.547	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.014	-0.013	25.401	0.032	0.032	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.021	-0.015	25.107	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.023	-0.015	25.326	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.022	-0.007	21.244	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.013	-0.008	20.521	0.026	0.026	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.014	0.009	21.197	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.818	-0.864	18.684	0.275	0.275	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.017	0.012	16.647	0.018	0.018	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.006	-0.003	16.890	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.806	0.872	18.674	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.753	0.841	13.434	-0.479	-0.479	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.024	0.010	13.657	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.020	-0.031	15.196	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.876	0.926	15.960	0.096	0.096	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.046	-0.009	18.665	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.056	-0.035	18.215	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.050	-0.019	14.620	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.082	0.066	13.372	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.022	-0.040	11.662	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.027	0.003	13.784	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.030	-0.006	13.910	0.047	0.047	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.055	-0.022	15.476	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.027	0.020	17.359	0.072	0.072	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.037	-0.022	20.082	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.005	-0.003	22.451	0.049	0.049	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.036	0.029	24.897	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.009	-0.022	27.425	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.022	-0.011	31.059	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	MET	0	-0.013	0.001	33.892	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.008	0.004	36.942	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.003	0.013	35.926	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.052	-0.017	37.713	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.037	-0.029	40.274	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.039	0.018	41.778	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.035	-0.027	40.654	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.087	0.037	43.761	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.061	-0.035	47.463	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.030	0.007	43.238	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.072	0.014	39.801	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.031	0.017	41.642	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.733	-0.847	41.170	0.120	0.120	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.034	0.016	33.891	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.010	0.006	37.369	0.006	0.006	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.005	-0.004	38.344	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.026	-0.016	35.245	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.884	0.931	30.084	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.015	0.008	34.128	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.004	0.008	34.780	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.002	0.001	28.774	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.746	-0.821	30.719	0.132	0.132	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.003	-0.010	32.284	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.008	0.016	26.076	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.014	-0.015	27.080	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.040	-0.009	28.467	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.026	-0.017	30.718	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.042	0.025	23.750	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.011	0.004	25.889	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.868	0.915	26.966	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.959	-0.961	27.407	0.079	0.079	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.034	0.017	22.626	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.026	-0.009	23.216	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.041	-0.027	23.969	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.847	-0.883	21.498	0.027	0.027	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.030	-0.021	19.171	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.010	0.016	18.002	0.020	0.020	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.785	0.903	18.475	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.044	0.021	21.293	0.033	0.033	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.018	-0.009	23.313	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.037	0.019	25.280	0.022	0.022	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.043	0.026	25.978	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.796	0.876	28.628	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.032	0.022	29.393	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.003	-0.013	32.169	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.039	-0.019	35.228	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.026	-0.004	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.951	-0.970	32.239	0.196	0.196	0.000	0.000	0.000	0.000
193	A	212	SER	0	0.022	0.010	44.866	0.003	0.003	0.000	0.000	0.000	0.000
194	A	213	VAL	0	0.011	0.001	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	214	PRO	0	0.039	0.032	41.554	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	MET	0	-0.001	0.009	35.949	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	GLN	0	-0.078	-0.041	40.830	0.002	0.002	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.774	0.862	33.773	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	218	ALA	0	-0.008	0.004	36.644	0.000	0.000	0.000	0.000	0.000	0.000
200	A	219	GLY	0	0.002	-0.006	33.412	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	220	MET	0	0.036	0.010	29.799	0.003	0.003	0.000	0.000	0.000	0.000
202	A	221	PRO	0	0.021	-0.001	27.191	0.003	0.003	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.787	-0.909	24.598	0.293	0.293	0.000	0.000	0.000	0.000
204	A	223	GLU	-1	-0.718	-0.798	25.413	0.154	0.154	0.000	0.000	0.000	0.000
205	A	224	VAL	0	-0.049	-0.031	26.350	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	225	ALA	0	-0.001	-0.004	21.838	0.004	0.004	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.846	-0.925	22.036	0.256	0.256	0.000	0.000	0.000	0.000
208	A	227	ALA	0	-0.048	-0.019	23.066	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	228	ILE	0	-0.012	0.000	20.275	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	229	LEU	0	0.016	-0.010	15.970	0.010	0.010	0.000	0.000	0.000	0.000
211	A	230	TYR	0	-0.024	-0.007	19.027	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.027	-0.009	20.919	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	232	LEU	0	0.026	0.014	16.070	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.076	-0.023	16.399	0.005	0.005	0.000	0.000	0.000	0.000
215	A	234	PRO	0	0.034	-0.010	14.967	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	235	SER	0	-0.002	0.004	17.894	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	236	ALA	0	0.013	0.020	20.708	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	237	SER	0	0.000	-0.006	20.741	0.010	0.010	0.000	0.000	0.000	0.000
219	A	238	TYR	0	-0.016	-0.010	22.068	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	239	VAL	0	-0.023	0.010	24.714	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	THR	0	0.067	0.018	24.579	0.024	0.024	0.000	0.000	0.000	0.000
222	A	241	GLY	0	0.027	0.008	26.434	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	242	SER	0	-0.064	-0.028	28.158	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	243	ILE	0	-0.030	-0.014	28.678	0.015	0.015	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.007	0.009	27.439	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	245	ASN	0	0.010	-0.002	30.641	0.017	0.017	0.000	0.000	0.000	0.000
227	A	246	VAL	0	0.033	0.020	28.649	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	247	SER	0	0.028	-0.007	32.124	0.003	0.003	0.000	0.000	0.000	0.000
229	A	248	GLY	0	0.079	0.033	35.399	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	249	GLY	0	0.005	-0.009	37.322	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	250	ARG	1	0.878	0.935	38.265	-0.108	-0.108	0.000	0.000	0.000	0.000

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