FMO DATABASE

FMODB ID: 171VZ

Calculation Name: 3CDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EDP4

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4630914.553053
FMO2-HF: Nuclear repulsion	4503826.960931
FMO2-HF: Total energy	-127087.592122
FMO2-MP2: Total energy	-127459.546488

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.
-5.228	-3.769	0.002	-0.631	-0.829	0.001

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 : -0.032 / q_NPA : -0.023

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	GLU	-1	-0.840	-0.898	3.681	-3.394	-2.174	-0.001	-0.566	-0.653	0.001
4	A	5	ILE	0	0.012	-0.003	6.282	0.768	0.768	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.031	-0.014	8.793	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.029	0.027	12.285	0.106	0.106	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.827	0.896	14.883	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.078	0.026	18.637	0.025	0.025	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.013	0.012	22.224	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.055	-0.025	24.211	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.829	0.921	21.661	0.114	0.114	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.002	-0.014	15.251	0.027	0.027	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.008	0.000	16.295	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.004	-0.016	8.869	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.035	0.017	11.021	0.066	0.066	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.076	-0.050	12.161	0.089	0.089	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.044	0.018	12.022	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.804	0.902	14.055	0.214	0.214	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.032	-0.011	10.451	0.040	0.040	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.021	0.009	14.040	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.020	-0.011	13.707	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.051	-0.028	16.912	0.016	0.016	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.895	0.939	18.813	-0.214	-0.214	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.005	-0.003	21.347	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.001	-0.009	24.635	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.962	-0.981	27.851	0.061	0.061	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.029	-0.016	26.724	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.019	0.021	26.946	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.048	-0.010	26.566	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.003	0.011	23.207	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.019	0.001	21.886	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.052	-0.027	18.041	0.018	0.018	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.796	-0.865	18.304	-0.155	-0.155	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.023	-0.009	14.249	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.835	-0.927	16.524	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.021	0.007	15.314	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.011	-0.014	17.920	0.045	0.045	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.011	-0.001	17.412	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.849	0.905	21.306	0.275	0.275	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.015	-0.018	23.743	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.009	-0.015	25.135	0.020	0.020	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.008	0.008	28.307	0.011	0.011	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.087	-0.057	30.645	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.772	-0.885	30.071	-0.197	-0.197	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.024	0.011	27.999	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.012	-0.014	29.270	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.056	-0.015	31.580	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.785	0.887	27.002	0.221	0.221	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.014	0.008	26.432	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.017	0.004	20.131	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.023	-0.006	20.778	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.816	-0.886	24.145	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.016	-0.017	25.006	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.007	0.026	20.447	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.824	0.898	25.059	0.094	0.094	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.083	0.041	27.465	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.014	0.006	28.819	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.095	-0.038	25.478	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.017	0.002	25.684	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.060	-0.028	20.682	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.046	-0.031	17.415	0.018	0.018	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.065	0.030	13.136	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.760	-0.837	13.113	0.216	0.216	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.021	0.010	6.428	-0.165	-0.165	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.001	0.009	7.530	0.240	0.240	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.041	-0.015	8.196	0.092	0.092	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.866	-0.914	11.060	0.826	0.826	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.773	0.872	12.883	-0.218	-0.218	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.017	0.007	12.232	0.031	0.031	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.014	-0.015	15.505	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.019	-0.013	18.718	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.004	-0.008	21.602	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.070	-0.053	24.482	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.028	-0.002	22.749	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.786	-0.862	25.082	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.911	-0.960	26.284	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.003	-0.027	23.241	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.005	0.001	25.248	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.016	0.002	25.459	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.029	-0.021	26.136	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.003	-0.017	27.071	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.758	-0.816	29.072	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.871	-0.929	30.677	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.049	-0.031	29.082	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.049	-0.057	24.495	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.022	-0.001	24.509	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.021	0.023	21.833	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.046	0.003	19.893	0.030	0.030	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.048	0.017	20.755	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.049	-0.023	19.930	0.018	0.018	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.039	-0.006	20.928	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.028	-0.005	22.891	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.744	0.827	23.320	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.770	-0.851	23.009	0.084	0.084	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.882	0.917	24.358	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.093	-0.072	27.381	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.029	0.014	28.312	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.778	-0.863	30.114	0.023	0.023	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.060	-0.042	32.238	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.052	-0.027	31.738	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.775	-0.841	33.201	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.061	-0.019	35.695	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.014	-0.034	38.346	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.057	-0.035	41.317	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.922	-0.953	42.770	0.017	0.017	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.026	-0.038	44.683	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.034	0.021	47.146	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.031	0.001	50.810	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.022	0.010	50.401	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.076	-0.042	50.283	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.047	0.026	44.437	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.028	-0.002	49.576	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.022	-0.019	51.368	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.016	0.010	46.159	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.037	-0.009	43.326	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.049	0.016	38.295	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.019	0.010	37.764	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.051	0.055	39.879	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.008	-0.001	42.091	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.026	0.011	36.977	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.868	-0.948	37.847	0.078	0.078	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.081	-0.041	39.060	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.003	-0.004	38.363	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.013	-0.002	34.630	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.958	0.980	35.757	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.049	-0.022	37.321	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.070	0.047	33.810	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.015	-0.001	33.005	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.058	-0.015	30.393	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.893	0.941	28.178	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.059	0.027	31.778	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.040	-0.013	28.321	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.007	-0.003	31.672	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.001	0.004	28.202	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.020	-0.013	32.218	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.853	-0.908	35.511	0.082	0.082	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.000	-0.003	38.424	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.010	0.008	40.558	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.908	-0.962	44.129	0.057	0.057	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.003	0.014	46.715	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.018	-0.011	44.250	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.032	-0.015	49.648	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.895	0.932	52.527	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.006	0.026	46.700	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.020	0.007	50.168	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.020	0.021	45.462	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.897	-0.939	47.190	0.023	0.023	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.051	-0.052	47.556	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.041	0.026	46.039	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.763	-0.836	42.978	0.030	0.030	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.016	-0.007	38.111	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.025	-0.027	36.883	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.039	0.013	33.359	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.844	-0.886	36.674	0.025	0.025	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.005	0.010	39.764	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.014	-0.013	36.717	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.047	0.022	37.191	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.711	0.825	38.724	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.002	-0.001	41.896	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.010	0.000	37.915	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.861	0.942	39.996	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.062	-0.042	41.696	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.786	0.884	41.694	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.011	0.031	40.749	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.066	-0.026	36.658	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.012	-0.007	32.128	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.014	-0.007	32.452	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.007	-0.003	26.679	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.031	-0.005	24.894	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.798	-0.870	23.274	0.187	0.187	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.020	-0.010	17.727	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.055	-0.032	19.060	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.030	0.031	22.826	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.105	-0.070	25.382	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.080	0.035	27.687	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.062	-0.037	26.907	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.045	0.024	30.280	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.062	-0.048	29.652	0.011	0.011	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.834	0.903	32.609	-0.101	-0.101	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.050	0.041	31.280	0.011	0.011	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.016	-0.004	26.857	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.841	0.893	29.815	-0.127	-0.127	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.018	0.002	24.220	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.851	0.906	24.789	-0.185	-0.185	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.010	0.003	19.680	0.019	0.019	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.026	-0.011	19.076	0.047	0.047	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.046	-0.023	17.356	0.027	0.027	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.021	0.010	20.080	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.017	0.013	18.873	0.016	0.016	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.027	0.003	21.000	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.011	0.000	21.519	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.010	-0.004	22.065	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.948	-0.951	19.349	0.247	0.247	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.075	-0.066	16.337	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.021	0.002	16.558	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.886	0.961	12.441	0.096	0.096	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.002	-0.010	17.334	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.034	0.017	20.424	0.024	0.024	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.790	0.867	23.168	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.105	0.035	25.903	0.013	0.013	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.839	0.922	29.072	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.116	0.077	30.803	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.055	-0.030	35.585	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.087	0.020	38.872	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.900	0.952	40.617	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.003	0.008	37.924	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.824	0.898	39.973	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	209	PHE	0	0.011	-0.007	43.936	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.077	0.055	47.624	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.831	0.905	49.700	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.084	0.052	44.656	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.069	-0.045	50.401	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.033	0.030	49.359	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.895	0.928	53.505	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.075	0.045	55.563	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.011	0.011	57.273	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	LYS	1	0.875	0.925	57.605	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	237	ALA	0	-0.044	-0.024	54.150	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	ASP	-1	-0.773	-0.863	54.138	0.023	0.023	0.000	0.000	0.000	0.000
220	A	239	VAL	0	-0.013	-0.006	47.854	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	THR	0	-0.045	-0.023	50.039	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	241	ASP	-1	-0.788	-0.897	44.447	0.041	0.041	0.000	0.000	0.000	0.000
223	A	242	SER	0	0.028	0.004	46.573	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	243	GLU	-1	-0.778	-0.844	40.739	0.049	0.049	0.000	0.000	0.000	0.000
225	A	244	ILE	0	-0.071	-0.027	43.283	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	245	GLY	0	0.035	0.023	46.908	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	ARG	1	0.908	0.934	47.226	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	247	TYR	0	0.011	0.001	51.111	0.001	0.001	0.000	0.000	0.000	0.000
229	A	248	ARG	1	0.857	0.928	46.181	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	249	PRO	0	-0.003	0.011	50.766	0.002	0.002	0.000	0.000	0.000	0.000
231	A	250	LEU	0	0.018	0.014	47.666	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	251	ILE	0	-0.037	-0.017	51.679	0.002	0.002	0.000	0.000	0.000	0.000
233	A	252	ILE	0	0.032	0.023	48.379	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	253	VAL	0	-0.064	-0.036	52.696	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	ASN	0	-0.009	-0.033	49.434	0.002	0.002	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.812	-0.905	51.365	0.021	0.021	0.000	0.000	0.000	0.000
237	A	256	GLU	-1	-0.789	-0.876	47.283	0.032	0.032	0.000	0.000	0.000	0.000
238	A	257	VAL	0	-0.071	-0.029	51.643	0.002	0.002	0.000	0.000	0.000	0.000
239	A	258	THR	0	0.000	-0.013	54.102	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	259	THR	0	0.013	0.012	55.701	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	ALA	0	0.047	0.029	55.942	0.001	0.001	0.000	0.000	0.000	0.000
242	A	261	GLU	-1	-0.777	-0.889	52.136	0.044	0.044	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.031	0.009	51.995	0.002	0.002	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.029	0.003	51.248	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ALA	0	-0.006	-0.013	51.431	0.000	0.000	0.000	0.000	0.000	0.000
246	A	265	LYS	1	0.847	0.920	47.544	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	266	ARG	1	0.842	0.911	46.412	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	267	GLY	0	0.026	-0.002	46.762	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	GLN	0	-0.050	-0.030	45.587	0.002	0.002	0.000	0.000	0.000	0.000
250	A	269	TRP	0	0.050	0.031	39.999	0.003	0.003	0.000	0.000	0.000	0.000
251	A	270	GLU	-1	-0.818	-0.898	42.162	0.031	0.031	0.000	0.000	0.000	0.000
252	A	271	ARG	1	0.855	0.948	42.937	-0.048	-0.048	0.000	0.000	0.000	0.000
253	A	272	GLN	0	0.063	0.028	38.813	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.944	0.984	37.465	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	274	SER	0	-0.107	-0.062	38.309	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	275	ILE	0	-0.010	-0.003	36.798	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	276	GLY	0	0.095	0.056	34.532	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	LYS	1	0.895	0.943	34.306	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	278	SER	0	-0.118	-0.079	36.118	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	279	ASN	0	-0.046	-0.042	33.736	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	280	MET	0	-0.011	0.028	27.950	0.004	0.004	0.000	0.000	0.000	0.000
262	A	281	ALA	0	0.086	0.036	27.167	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	282	GLU	-1	-0.838	-0.887	22.777	0.030	0.030	0.000	0.000	0.000	0.000
264	A	283	TYR	0	-0.005	-0.042	20.396	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	284	THR	0	-0.021	0.001	15.984	0.011	0.011	0.000	0.000	0.000	0.000
266	A	285	VAL	0	0.021	0.005	13.517	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	THR	0	0.000	-0.010	8.696	-0.117	-0.117	0.000	0.000	0.000	0.000
268	A	287	GLY	0	-0.009	0.000	7.693	0.178	0.178	0.000	0.000	0.000	0.000
269	A	288	TRP	0	-0.003	-0.027	8.217	-0.107	-0.107	0.000	0.000	0.000	0.000
270	A	289	ARG	1	0.717	0.805	7.100	-1.771	-1.771	0.000	0.000	0.000	0.000
271	A	290	ILE	0	0.014	0.025	10.881	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	291	PRO	0	0.020	-0.003	10.808	0.089	0.089	0.000	0.000	0.000	0.000
273	A	292	GLN	0	0.054	0.021	11.870	0.107	0.107	0.000	0.000	0.000	0.000
274	A	293	THR	0	0.005	0.005	13.815	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	294	GLY	0	-0.008	0.006	10.241	0.011	0.011	0.000	0.000	0.000	0.000
276	A	295	LYS	1	0.886	0.945	10.571	-0.607	-0.607	0.000	0.000	0.000	0.000
277	A	296	LEU	0	0.042	0.028	10.573	0.030	0.030	0.000	0.000	0.000	0.000
278	A	297	TRP	0	0.021	0.011	13.091	-0.103	-0.103	0.000	0.000	0.000	0.000
279	A	298	ASN	0	0.020	-0.001	15.978	-0.040	-0.040	0.000	0.000	0.000	0.000
280	A	299	ILE	0	0.013	0.022	19.284	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	300	ASN	0	0.018	0.001	22.552	0.006	0.006	0.000	0.000	0.000	0.000
282	A	301	THR	0	-0.049	-0.029	21.674	0.015	0.015	0.000	0.000	0.000	0.000
283	A	302	LEU	0	-0.025	-0.006	24.526	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	303	VAL	0	0.014	0.001	21.595	0.030	0.030	0.000	0.000	0.000	0.000
285	A	304	PRO	0	-0.013	-0.005	24.516	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	305	VAL	0	-0.015	0.000	24.674	0.016	0.016	0.000	0.000	0.000	0.000
287	A	306	ILE	0	0.025	0.017	25.670	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	307	ASP	-1	-0.767	-0.888	26.114	0.065	0.065	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.916	-0.957	27.963	0.043	0.043	0.000	0.000	0.000	0.000
290	A	309	ILE	0	-0.053	-0.016	27.550	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	310	MET	0	-0.107	-0.045	26.139	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	311	GLY	0	-0.014	0.001	30.538	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	312	LEU	0	-0.077	-0.043	28.573	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	ASP	-1	-0.876	-0.951	30.372	0.104	0.104	0.000	0.000	0.000	0.000
295	A	314	GLU	-1	-0.916	-0.954	30.431	0.084	0.084	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.853	-0.908	28.070	0.186	0.186	0.000	0.000	0.000	0.000
297	A	316	MET	0	-0.018	0.008	26.987	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	317	LEU	0	-0.015	-0.013	26.965	0.019	0.019	0.000	0.000	0.000	0.000
299	A	318	ILE	0	0.003	-0.001	20.294	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	319	ALA	0	0.021	0.020	24.299	0.005	0.005	0.000	0.000	0.000	0.000
301	A	320	SER	0	-0.010	-0.024	23.258	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	321	ILE	0	-0.007	0.010	16.550	0.011	0.011	0.000	0.000	0.000	0.000
303	A	322	LEU	0	-0.011	0.013	17.314	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	323	PHE	0	0.002	-0.004	12.563	0.018	0.018	0.000	0.000	0.000	0.000
305	A	324	SER	0	0.029	0.000	12.587	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	325	GLU	-1	-0.794	-0.889	6.337	-1.379	-1.379	0.000	0.000	0.000	0.000
307	A	326	ASP	-1	-0.831	-0.904	10.560	-0.368	-0.368	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.891	-0.945	10.462	-0.801	-0.801	0.000	0.000	0.000	0.000
309	A	328	ALA	0	-0.088	-0.030	11.549	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	329	GLY	0	-0.040	-0.019	8.055	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.729	0.835	3.674	1.089	1.328	0.003	-0.065	-0.176	0.000
312	A	331	LEU	0	-0.003	-0.010	8.378	0.122	0.122	0.000	0.000	0.000	0.000
313	A	332	ALA	0	0.030	0.015	11.728	0.033	0.033	0.000	0.000	0.000	0.000
314	A	333	VAL	0	-0.015	-0.001	14.202	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	334	ILE	0	0.027	0.011	16.608	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	335	SER	0	-0.026	-0.008	19.891	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	336	VAL	0	-0.022	-0.021	23.495	0.015	0.015	0.000	0.000	0.000	0.000
318	A	337	VAL	0	-0.002	-0.002	26.034	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	338	ARG	1	0.883	0.893	29.808	-0.060	-0.060	0.000	0.000	0.000	0.000
320	A	339	PRO	0	0.020	0.007	30.710	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	340	ASP	-1	-0.820	-0.877	32.627	0.077	0.077	0.000	0.000	0.000	0.000
322	A	341	ALA	0	-0.047	-0.020	33.536	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	342	MET	0	-0.022	-0.007	29.240	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	ASP	-1	-0.794	-0.886	34.617	0.104	0.104	0.000	0.000	0.000	0.000
325	A	344	ILE	0	-0.046	-0.031	37.073	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	345	PRO	0	-0.037	-0.016	40.406	0.002	0.002	0.000	0.000	0.000	0.000
327	A	346	ALA	0	0.035	0.021	43.538	0.002	0.002	0.000	0.000	0.000	0.000
328	A	347	GLN	0	-0.014	-0.007	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	348	ILE	0	-0.030	0.011	47.187	0.001	0.001	0.000	0.000	0.000	0.000

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