FMO DATABASE

FMODB ID: 436GN

Calculation Name: 2CKD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CKD

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CCZ4

Base Structure: X-ray

Registration Date: 2023-03-13

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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4355093.703136
FMO2-HF: Nuclear repulsion	4239355.425873
FMO2-HF: Total energy	-115738.277263
FMO2-MP2: Total energy	-116076.595777

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:13:SER)

Summations of interaction energy for fragment #1(B:13: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.
-7.624	-4.465	1.21	-1.573	-2.795	0.008

Interaction energy analysis for fragmet #1(B:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	15	GLY	0	0.011	0.018	3.873	0.574	1.586	-0.011	-0.444	-0.558	0.000
4	B	16	THR	0	0.050	-0.008	6.083	0.302	0.302	0.000	0.000	0.000	0.000
5	B	17	THR	0	0.023	-0.006	7.916	0.191	0.191	0.000	0.000	0.000	0.000
6	B	18	ALA	0	-0.012	-0.006	8.653	0.118	0.118	0.000	0.000	0.000	0.000
7	B	19	VAL	0	0.009	0.009	7.347	0.099	0.099	0.000	0.000	0.000	0.000
8	B	20	MET	0	0.019	0.031	10.247	0.086	0.086	0.000	0.000	0.000	0.000
9	B	21	VAL	0	-0.003	-0.005	13.249	0.051	0.051	0.000	0.000	0.000	0.000
10	B	22	ALA	0	-0.033	-0.015	12.452	0.048	0.048	0.000	0.000	0.000	0.000
11	B	23	ALA	0	0.024	0.006	14.272	0.049	0.049	0.000	0.000	0.000	0.000
12	B	24	ALA	0	-0.001	0.010	15.989	0.031	0.031	0.000	0.000	0.000	0.000
13	B	25	ARG	1	0.850	0.901	13.866	0.373	0.373	0.000	0.000	0.000	0.000
14	B	26	ALA	0	-0.035	-0.001	16.828	0.027	0.027	0.000	0.000	0.000	0.000
15	B	27	ALA	0	0.008	0.015	18.940	0.020	0.020	0.000	0.000	0.000	0.000
16	B	28	GLU	-1	-0.740	-0.844	21.649	-0.105	-0.105	0.000	0.000	0.000	0.000
17	B	29	THR	0	-0.038	-0.038	21.589	0.013	0.013	0.000	0.000	0.000	0.000
18	B	30	ASP	-1	-0.794	-0.880	23.145	-0.090	-0.090	0.000	0.000	0.000	0.000
19	B	31	ARG	1	0.855	0.940	25.653	0.111	0.111	0.000	0.000	0.000	0.000
20	B	32	PRO	0	0.018	0.006	28.697	0.000	0.000	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.929	-0.970	31.918	-0.066	-0.066	0.000	0.000	0.000	0.000
22	B	34	ALA	0	-0.082	-0.018	26.687	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	35	LEU	0	-0.004	-0.002	27.711	0.003	0.003	0.000	0.000	0.000	0.000
24	B	36	ILE	0	-0.023	-0.004	22.070	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	37	ARG	1	0.834	0.897	23.740	0.088	0.088	0.000	0.000	0.000	0.000
26	B	38	ASP	-1	-0.735	-0.862	17.903	-0.223	-0.223	0.000	0.000	0.000	0.000
27	B	39	PRO	0	-0.022	-0.010	19.287	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	40	TYR	0	0.010	-0.004	15.860	0.013	0.013	0.000	0.000	0.000	0.000
29	B	41	ALA	0	-0.005	0.012	14.337	-0.016	-0.016	0.000	0.000	0.000	0.000
30	B	42	LYS	1	0.853	0.894	13.923	0.093	0.093	0.000	0.000	0.000	0.000
31	B	43	LEU	0	0.005	0.021	13.008	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	44	LEU	0	0.007	0.006	9.595	0.002	0.002	0.000	0.000	0.000	0.000
33	B	45	VAL	0	-0.006	0.027	9.336	-0.037	-0.037	0.000	0.000	0.000	0.000
34	B	46	THR	0	-0.014	-0.029	10.654	0.046	0.046	0.000	0.000	0.000	0.000
35	B	47	ASN	0	-0.048	-0.027	9.533	0.033	0.033	0.000	0.000	0.000	0.000
36	B	48	THR	0	-0.044	-0.014	5.461	-0.017	-0.017	0.000	0.000	0.000	0.000
37	B	49	GLY	0	-0.024	-0.004	7.446	0.217	0.217	0.000	0.000	0.000	0.000
38	B	50	ALA	0	-0.034	-0.033	7.850	-0.052	-0.052	0.000	0.000	0.000	0.000
39	B	51	GLY	0	-0.003	-0.001	9.736	-0.068	-0.068	0.000	0.000	0.000	0.000
40	B	52	ALA	0	0.049	0.024	12.264	-0.024	-0.024	0.000	0.000	0.000	0.000
41	B	53	LEU	0	0.007	0.019	13.913	0.000	0.000	0.000	0.000	0.000	0.000
42	B	54	TRP	0	0.016	-0.009	10.727	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	55	GLU	-1	-0.843	-0.924	15.374	-0.110	-0.110	0.000	0.000	0.000	0.000
44	B	56	ALA	0	-0.020	-0.010	17.706	0.006	0.006	0.000	0.000	0.000	0.000
45	B	57	MET	0	-0.028	-0.003	17.451	0.009	0.009	0.000	0.000	0.000	0.000
46	B	58	LEU	0	0.007	-0.006	17.163	0.001	0.001	0.000	0.000	0.000	0.000
47	B	59	ASP	-1	-0.780	-0.854	20.960	-0.086	-0.086	0.000	0.000	0.000	0.000
48	B	60	PRO	0	-0.038	-0.031	23.249	0.003	0.003	0.000	0.000	0.000	0.000
49	B	61	SER	0	-0.109	-0.066	26.827	0.006	0.006	0.000	0.000	0.000	0.000
50	B	62	MET	0	-0.001	-0.005	23.360	0.009	0.009	0.000	0.000	0.000	0.000
51	B	63	VAL	0	0.037	0.030	26.631	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	64	ALA	0	-0.012	-0.010	28.303	0.000	0.000	0.000	0.000	0.000	0.000
53	B	65	LYS	1	0.892	0.943	27.191	0.064	0.064	0.000	0.000	0.000	0.000
54	B	66	VAL	0	0.044	0.022	24.238	0.001	0.001	0.000	0.000	0.000	0.000
55	B	67	GLU	-1	-0.875	-0.961	27.014	-0.091	-0.091	0.000	0.000	0.000	0.000
56	B	68	ALA	0	-0.102	-0.041	30.376	0.002	0.002	0.000	0.000	0.000	0.000
57	B	69	ILE	0	-0.056	-0.006	25.340	0.003	0.003	0.000	0.000	0.000	0.000
58	B	70	ASP	-1	-0.771	-0.881	27.005	-0.109	-0.109	0.000	0.000	0.000	0.000
59	B	71	ALA	0	0.091	0.054	28.211	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	72	GLU	-1	-0.849	-0.915	28.584	-0.108	-0.108	0.000	0.000	0.000	0.000
61	B	73	ALA	0	-0.016	-0.006	24.158	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	74	ALA	0	-0.002	0.006	24.907	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	75	ALA	0	0.018	0.010	26.656	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	76	MET	0	0.002	-0.003	23.273	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	77	VAL	0	-0.031	-0.006	21.253	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	78	GLU	-1	-0.835	-0.879	23.102	-0.130	-0.130	0.000	0.000	0.000	0.000
67	B	79	HIS	0	0.039	0.030	25.432	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	80	MET	0	0.019	0.017	17.577	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	81	ARG	1	0.804	0.881	21.787	0.117	0.117	0.000	0.000	0.000	0.000
70	B	82	SER	0	-0.026	-0.044	22.775	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	83	TYR	0	-0.023	-0.047	21.064	0.008	0.008	0.000	0.000	0.000	0.000
72	B	84	GLN	0	0.002	-0.010	18.574	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	85	ALA	0	0.002	0.021	21.557	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	86	VAL	0	0.019	0.003	24.147	0.006	0.006	0.000	0.000	0.000	0.000
75	B	87	ARG	1	0.807	0.883	16.683	0.331	0.331	0.000	0.000	0.000	0.000
76	B	88	THR	0	-0.057	-0.039	21.144	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	89	ASN	0	0.049	0.020	22.947	0.011	0.011	0.000	0.000	0.000	0.000
78	B	90	PHE	0	-0.020	0.009	26.568	0.011	0.011	0.000	0.000	0.000	0.000
79	B	91	PHE	0	0.015	-0.016	22.479	0.011	0.011	0.000	0.000	0.000	0.000
80	B	92	ASP	-1	-0.774	-0.841	22.898	-0.164	-0.164	0.000	0.000	0.000	0.000
81	B	93	THR	0	0.004	-0.009	25.290	0.014	0.014	0.000	0.000	0.000	0.000
82	B	94	TYR	0	-0.074	-0.040	25.081	0.016	0.016	0.000	0.000	0.000	0.000
83	B	95	PHE	0	0.021	0.002	20.921	0.009	0.009	0.000	0.000	0.000	0.000
84	B	96	ASN	0	0.019	0.003	26.837	0.005	0.005	0.000	0.000	0.000	0.000
85	B	97	ASN	0	0.037	0.004	29.506	0.011	0.011	0.000	0.000	0.000	0.000
86	B	98	ALA	0	-0.027	-0.012	28.728	0.007	0.007	0.000	0.000	0.000	0.000
87	B	99	VAL	0	-0.001	0.007	28.400	0.008	0.008	0.000	0.000	0.000	0.000
88	B	100	ILE	0	0.013	0.018	31.095	0.008	0.008	0.000	0.000	0.000	0.000
89	B	101	ASP	-1	-0.825	-0.877	34.186	-0.058	-0.058	0.000	0.000	0.000	0.000
90	B	102	GLY	0	-0.016	-0.019	34.730	0.002	0.002	0.000	0.000	0.000	0.000
91	B	103	ILE	0	-0.051	-0.014	28.739	0.004	0.004	0.000	0.000	0.000	0.000
92	B	104	ARG	1	0.829	0.902	29.276	0.048	0.048	0.000	0.000	0.000	0.000
93	B	105	GLN	0	0.034	0.023	25.491	0.009	0.009	0.000	0.000	0.000	0.000
94	B	106	PHE	0	0.011	0.004	23.021	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	107	VAL	0	-0.013	-0.006	19.590	0.006	0.006	0.000	0.000	0.000	0.000
96	B	108	ILE	0	-0.006	0.004	16.158	0.000	0.000	0.000	0.000	0.000	0.000
97	B	109	LEU	0	-0.027	-0.018	16.396	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	110	ALA	0	0.017	0.004	12.709	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	111	SER	0	-0.026	-0.012	11.605	-0.048	-0.048	0.000	0.000	0.000	0.000
100	B	112	GLY	0	0.074	0.029	9.327	0.037	0.037	0.000	0.000	0.000	0.000
101	B	113	LEU	0	-0.023	-0.014	7.423	0.033	0.033	0.000	0.000	0.000	0.000
102	B	114	ASP	-1	-0.783	-0.864	11.197	-0.169	-0.169	0.000	0.000	0.000	0.000
103	B	115	SER	0	0.021	-0.018	14.299	0.000	0.000	0.000	0.000	0.000	0.000
104	B	116	ARG	1	0.781	0.861	16.583	0.268	0.268	0.000	0.000	0.000	0.000
105	B	117	ALA	0	-0.006	-0.010	17.415	0.022	0.022	0.000	0.000	0.000	0.000
106	B	118	TYR	0	-0.007	-0.009	14.911	0.009	0.009	0.000	0.000	0.000	0.000
107	B	119	ARG	1	0.775	0.877	19.455	0.187	0.187	0.000	0.000	0.000	0.000
108	B	120	LEU	0	-0.022	0.013	21.954	0.002	0.002	0.000	0.000	0.000	0.000
109	B	121	ASP	-1	-0.907	-0.934	24.654	-0.059	-0.059	0.000	0.000	0.000	0.000
110	B	122	TRP	0	-0.027	-0.031	22.284	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	123	PRO	0	-0.034	0.004	28.050	0.007	0.007	0.000	0.000	0.000	0.000
112	B	124	THR	0	0.043	0.010	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	125	GLY	0	-0.019	-0.015	29.619	0.001	0.001	0.000	0.000	0.000	0.000
114	B	126	THR	0	-0.064	-0.033	25.780	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	127	THR	0	-0.013	-0.001	24.069	0.000	0.000	0.000	0.000	0.000	0.000
116	B	128	VAL	0	-0.004	-0.018	19.423	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	129	TYR	0	0.019	0.006	18.904	0.004	0.004	0.000	0.000	0.000	0.000
118	B	130	GLU	-1	-0.760	-0.854	13.275	-0.285	-0.285	0.000	0.000	0.000	0.000
119	B	131	ILE	0	-0.001	-0.003	14.314	0.027	0.027	0.000	0.000	0.000	0.000
120	B	132	ASP	-1	-0.792	-0.899	9.644	-1.038	-1.038	0.000	0.000	0.000	0.000
121	B	133	GLN	0	-0.022	-0.028	6.258	0.411	0.411	0.000	0.000	0.000	0.000
122	B	134	PRO	0	-0.001	-0.012	7.165	-0.138	-0.138	0.000	0.000	0.000	0.000
123	B	135	LYS	1	0.932	0.958	2.284	-7.421	-5.706	1.221	-1.045	-1.891	0.008
124	B	136	VAL	0	0.013	0.028	4.058	-0.793	-0.540	0.002	-0.069	-0.186	0.000
125	B	137	LEU	0	-0.021	0.004	5.231	0.232	0.264	-0.001	0.000	-0.030	0.000
126	B	138	ALA	0	0.053	0.031	6.574	0.046	0.046	0.000	0.000	0.000	0.000
127	B	139	TYR	0	-0.035	-0.007	4.183	-0.135	0.012	-0.001	-0.015	-0.130	0.000
128	B	140	LYS	1	0.810	0.912	6.341	0.541	0.541	0.000	0.000	0.000	0.000
129	B	141	SER	0	-0.036	-0.037	9.280	0.092	0.092	0.000	0.000	0.000	0.000
130	B	142	THR	0	-0.050	-0.050	9.068	0.036	0.036	0.000	0.000	0.000	0.000
131	B	143	THR	0	0.005	0.006	8.454	0.021	0.021	0.000	0.000	0.000	0.000
132	B	144	LEU	0	-0.019	-0.015	11.205	0.007	0.007	0.000	0.000	0.000	0.000
133	B	145	ALA	0	0.001	0.001	14.202	0.011	0.011	0.000	0.000	0.000	0.000
134	B	146	GLU	-1	-0.996	-0.991	13.223	0.167	0.167	0.000	0.000	0.000	0.000
135	B	147	HIS	0	-0.059	-0.029	13.317	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	148	GLY	0	-0.012	-0.003	17.247	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	149	VAL	0	-0.055	-0.018	17.075	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	150	THR	0	0.013	-0.001	17.839	0.001	0.001	0.000	0.000	0.000	0.000
139	B	151	PRO	0	-0.044	-0.033	17.973	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	152	THR	0	-0.021	-0.018	20.342	0.010	0.010	0.000	0.000	0.000	0.000
141	B	153	ALA	0	-0.028	-0.013	22.564	0.001	0.001	0.000	0.000	0.000	0.000
142	B	154	ASP	-1	-0.830	-0.874	22.564	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	155	ARG	1	0.752	0.839	12.480	0.120	0.120	0.000	0.000	0.000	0.000
144	B	156	ARG	1	0.749	0.841	18.325	0.030	0.030	0.000	0.000	0.000	0.000
145	B	157	GLU	-1	-0.773	-0.860	11.932	-0.015	-0.015	0.000	0.000	0.000	0.000
146	B	158	VAL	0	-0.021	-0.016	14.347	0.039	0.039	0.000	0.000	0.000	0.000
147	B	159	PRO	0	0.010	-0.004	11.241	-0.055	-0.055	0.000	0.000	0.000	0.000
148	B	160	ILE	0	-0.035	-0.018	12.142	0.088	0.088	0.000	0.000	0.000	0.000
149	B	161	ASP	-1	-0.794	-0.883	11.249	-0.450	-0.450	0.000	0.000	0.000	0.000
150	B	162	LEU	0	0.039	0.009	12.671	0.057	0.057	0.000	0.000	0.000	0.000
151	B	163	ARG	1	0.846	0.935	14.034	0.268	0.268	0.000	0.000	0.000	0.000
152	B	164	GLN	0	-0.037	-0.022	13.705	0.043	0.043	0.000	0.000	0.000	0.000
153	B	165	ASP	-1	-0.847	-0.931	17.462	-0.033	-0.033	0.000	0.000	0.000	0.000
154	B	166	TRP	0	0.011	-0.012	17.458	0.019	0.019	0.000	0.000	0.000	0.000
155	B	167	PRO	0	0.005	0.011	19.018	0.010	0.010	0.000	0.000	0.000	0.000
156	B	168	PRO	0	-0.026	-0.020	22.154	0.005	0.005	0.000	0.000	0.000	0.000
157	B	169	ALA	0	0.016	0.015	17.851	0.010	0.010	0.000	0.000	0.000	0.000
158	B	170	LEU	0	0.018	0.009	19.927	0.007	0.007	0.000	0.000	0.000	0.000
159	B	171	ARG	1	0.918	0.954	20.722	0.018	0.018	0.000	0.000	0.000	0.000
160	B	172	SER	0	-0.042	-0.012	21.247	0.008	0.008	0.000	0.000	0.000	0.000
161	B	173	ALA	0	-0.009	0.015	19.455	0.013	0.013	0.000	0.000	0.000	0.000
162	B	174	GLY	0	-0.021	-0.021	21.529	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	175	PHE	0	-0.030	0.007	23.449	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	176	ASP	-1	-0.791	-0.888	25.410	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	177	PRO	0	-0.030	-0.026	28.556	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	178	SER	0	-0.106	-0.064	30.129	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	179	ALA	0	0.020	0.018	30.192	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	180	ARG	1	0.772	0.869	30.738	0.048	0.048	0.000	0.000	0.000	0.000
169	B	181	THR	0	0.045	0.021	25.790	0.001	0.001	0.000	0.000	0.000	0.000
170	B	182	ALA	0	-0.030	-0.007	26.706	0.001	0.001	0.000	0.000	0.000	0.000
171	B	183	TRP	0	0.011	-0.005	21.968	-0.011	-0.011	0.000	0.000	0.000	0.000
172	B	184	LEU	0	0.000	0.006	20.284	0.009	0.009	0.000	0.000	0.000	0.000
173	B	185	ALA	0	0.018	0.011	19.409	-0.017	-0.017	0.000	0.000	0.000	0.000
174	B	186	GLU	-1	-0.742	-0.854	18.511	-0.277	-0.277	0.000	0.000	0.000	0.000
175	B	187	GLY	0	-0.016	-0.015	16.206	-0.037	-0.037	0.000	0.000	0.000	0.000
176	B	188	LEU	0	0.001	0.004	15.325	-0.050	-0.050	0.000	0.000	0.000	0.000
177	B	189	LEU	0	0.011	-0.013	17.050	-0.007	-0.007	0.000	0.000	0.000	0.000
178	B	190	MET	0	0.029	0.018	16.852	0.029	0.029	0.000	0.000	0.000	0.000
179	B	191	TYR	0	0.012	0.019	14.335	-0.009	-0.009	0.000	0.000	0.000	0.000
180	B	192	LEU	0	-0.045	-0.022	16.319	0.002	0.002	0.000	0.000	0.000	0.000
181	B	193	PRO	0	0.024	0.016	19.061	0.012	0.012	0.000	0.000	0.000	0.000
182	B	194	ALA	0	0.082	0.056	22.181	0.000	0.000	0.000	0.000	0.000	0.000
183	B	195	THR	0	0.004	-0.011	25.045	0.000	0.000	0.000	0.000	0.000	0.000
184	B	196	ALA	0	0.005	0.002	20.508	0.009	0.009	0.000	0.000	0.000	0.000
185	B	197	GLN	0	-0.023	0.004	22.506	-0.016	-0.016	0.000	0.000	0.000	0.000
186	B	198	ASP	-1	-0.804	-0.906	23.621	-0.102	-0.102	0.000	0.000	0.000	0.000
187	B	199	GLY	0	-0.003	0.012	24.957	0.010	0.010	0.000	0.000	0.000	0.000
188	B	200	LEU	0	0.059	0.037	19.939	0.008	0.008	0.000	0.000	0.000	0.000
189	B	201	PHE	0	0.010	-0.012	23.454	0.005	0.005	0.000	0.000	0.000	0.000
190	B	202	THR	0	-0.063	-0.039	26.625	0.013	0.013	0.000	0.000	0.000	0.000
191	B	203	GLU	-1	-0.914	-0.955	22.699	-0.098	-0.098	0.000	0.000	0.000	0.000
192	B	204	ILE	0	0.020	0.005	22.667	0.008	0.008	0.000	0.000	0.000	0.000
193	B	205	GLY	0	-0.035	0.005	26.161	0.008	0.008	0.000	0.000	0.000	0.000
194	B	206	GLY	0	-0.039	-0.019	29.370	0.007	0.007	0.000	0.000	0.000	0.000
195	B	207	LEU	0	-0.049	-0.014	24.491	0.009	0.009	0.000	0.000	0.000	0.000
196	B	208	SER	0	0.013	-0.014	28.451	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	209	ALA	0	0.064	0.048	30.441	0.002	0.002	0.000	0.000	0.000	0.000
198	B	210	VAL	0	0.004	-0.006	33.569	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	211	GLY	0	-0.004	-0.002	35.727	0.002	0.002	0.000	0.000	0.000	0.000
200	B	212	SER	0	-0.025	-0.005	30.022	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	213	ARG	1	0.740	0.844	29.842	0.080	0.080	0.000	0.000	0.000	0.000
202	B	214	ILE	0	0.019	0.018	25.011	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	215	ALA	0	0.004	0.013	25.506	0.008	0.008	0.000	0.000	0.000	0.000
204	B	216	VAL	0	0.007	-0.009	23.236	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	217	GLU	-1	-0.722	-0.817	19.693	-0.279	-0.279	0.000	0.000	0.000	0.000
206	B	218	THR	0	-0.039	-0.028	22.634	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	219	SER	0	0.005	-0.004	21.905	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	220	PRO	0	0.004	0.012	22.677	0.012	0.012	0.000	0.000	0.000	0.000
209	B	221	LEU	0	0.005	0.015	24.982	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	222	HIS	0	-0.019	-0.033	27.009	0.003	0.003	0.000	0.000	0.000	0.000
211	B	223	GLY	0	-0.009	-0.015	23.255	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	224	ASP	-1	-0.916	-0.981	21.156	-0.233	-0.233	0.000	0.000	0.000	0.000
213	B	225	GLU	-1	-0.868	-0.933	22.110	-0.135	-0.135	0.000	0.000	0.000	0.000
214	B	226	TRP	0	0.012	-0.015	21.512	0.003	0.003	0.000	0.000	0.000	0.000
215	B	227	ARG	1	0.770	0.861	13.852	0.419	0.419	0.000	0.000	0.000	0.000
216	B	228	GLU	-1	-0.889	-0.941	19.452	-0.177	-0.177	0.000	0.000	0.000	0.000
217	B	229	GLN	0	0.014	0.009	21.085	0.006	0.006	0.000	0.000	0.000	0.000
218	B	230	MET	0	-0.049	-0.022	19.057	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	231	GLN	0	-0.004	-0.006	15.908	-0.017	-0.017	0.000	0.000	0.000	0.000
220	B	232	LEU	0	-0.020	-0.001	18.669	0.010	0.010	0.000	0.000	0.000	0.000
221	B	233	ARG	1	0.778	0.866	22.048	0.129	0.129	0.000	0.000	0.000	0.000
222	B	234	PHE	0	0.032	-0.019	17.066	0.007	0.007	0.000	0.000	0.000	0.000
223	B	235	ARG	1	0.901	0.949	15.569	0.234	0.234	0.000	0.000	0.000	0.000
224	B	236	ARG	1	0.852	0.928	19.728	0.117	0.117	0.000	0.000	0.000	0.000
225	B	237	VAL	0	-0.008	-0.007	21.271	0.012	0.012	0.000	0.000	0.000	0.000
226	B	238	SER	0	0.036	-0.017	17.614	0.003	0.003	0.000	0.000	0.000	0.000
227	B	239	ASP	-1	-0.907	-0.934	19.525	-0.132	-0.132	0.000	0.000	0.000	0.000
228	B	240	ALA	0	-0.052	-0.022	21.681	0.011	0.011	0.000	0.000	0.000	0.000
229	B	241	LEU	0	-0.071	-0.038	21.299	0.009	0.009	0.000	0.000	0.000	0.000
230	B	242	GLY	0	-0.020	0.006	22.191	0.006	0.006	0.000	0.000	0.000	0.000
231	B	243	PHE	0	-0.029	-0.027	16.272	0.005	0.005	0.000	0.000	0.000	0.000
232	B	244	GLU	-1	-0.924	-0.945	17.383	-0.097	-0.097	0.000	0.000	0.000	0.000
233	B	245	GLN	0	-0.112	-0.078	11.111	-0.008	-0.008	0.000	0.000	0.000	0.000
234	B	246	ALA	0	0.025	0.022	13.600	0.001	0.001	0.000	0.000	0.000	0.000
235	B	247	VAL	0	0.014	0.003	12.301	-0.043	-0.043	0.000	0.000	0.000	0.000
236	B	248	ASP	-1	-0.846	-0.908	10.910	-0.329	-0.329	0.000	0.000	0.000	0.000
237	B	249	VAL	0	-0.038	-0.008	10.224	-0.130	-0.130	0.000	0.000	0.000	0.000
238	B	250	GLN	0	0.011	0.022	9.178	-0.045	-0.045	0.000	0.000	0.000	0.000
239	B	251	GLU	-1	-0.809	-0.888	11.599	-0.281	-0.281	0.000	0.000	0.000	0.000
240	B	252	LEU	0	0.004	0.002	15.281	-0.034	-0.034	0.000	0.000	0.000	0.000
241	B	253	ILE	0	-0.022	0.005	15.343	0.004	0.004	0.000	0.000	0.000	0.000
242	B	254	TYR	0	-0.089	-0.052	16.880	0.021	0.021	0.000	0.000	0.000	0.000
243	B	255	HIS	0	0.052	0.034	21.412	0.003	0.003	0.000	0.000	0.000	0.000
244	B	256	ASP	-1	-0.876	-0.956	24.352	-0.117	-0.117	0.000	0.000	0.000	0.000
245	B	257	GLU	-1	-0.899	-0.937	27.336	-0.100	-0.100	0.000	0.000	0.000	0.000
246	B	258	ASN	0	-0.088	-0.051	30.660	0.012	0.012	0.000	0.000	0.000	0.000
247	B	259	ARG	1	0.793	0.900	21.973	0.196	0.196	0.000	0.000	0.000	0.000
248	B	260	ALA	0	-0.027	-0.002	29.086	0.003	0.003	0.000	0.000	0.000	0.000
249	B	261	VAL	0	0.081	0.037	29.247	-0.010	-0.010	0.000	0.000	0.000	0.000
250	B	262	VAL	0	0.039	0.017	26.325	0.008	0.008	0.000	0.000	0.000	0.000
251	B	263	ALA	0	0.051	0.019	29.632	0.006	0.006	0.000	0.000	0.000	0.000
252	B	264	ASP	-1	-0.781	-0.883	32.688	-0.069	-0.069	0.000	0.000	0.000	0.000
253	B	265	TRP	0	-0.034	-0.031	30.467	0.007	0.007	0.000	0.000	0.000	0.000
254	B	266	LEU	0	0.010	0.006	28.801	0.007	0.007	0.000	0.000	0.000	0.000
255	B	267	ASN	0	-0.004	-0.010	32.776	0.009	0.009	0.000	0.000	0.000	0.000
256	B	268	ARG	1	0.778	0.889	36.001	0.072	0.072	0.000	0.000	0.000	0.000
257	B	269	HIS	1	0.833	0.920	33.353	0.077	0.077	0.000	0.000	0.000	0.000
258	B	270	GLY	0	0.027	0.016	34.712	0.000	0.000	0.000	0.000	0.000	0.000
259	B	271	TRP	0	0.012	-0.002	28.995	0.000	0.000	0.000	0.000	0.000	0.000
260	B	272	ARG	1	0.898	0.947	35.493	0.061	0.061	0.000	0.000	0.000	0.000
261	B	273	ALA	0	-0.013	-0.017	32.932	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	274	THR	0	-0.057	-0.035	33.628	0.007	0.007	0.000	0.000	0.000	0.000
263	B	275	ALA	0	0.060	0.031	31.903	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	276	GLN	0	-0.039	-0.010	31.372	0.010	0.010	0.000	0.000	0.000	0.000
265	B	277	SER	0	0.026	-0.014	30.560	-0.013	-0.013	0.000	0.000	0.000	0.000
266	B	278	ALA	0	0.025	0.016	27.031	0.004	0.004	0.000	0.000	0.000	0.000
267	B	279	PRO	0	0.047	0.012	29.031	0.003	0.003	0.000	0.000	0.000	0.000
268	B	280	ASP	-1	-0.814	-0.866	31.310	-0.087	-0.087	0.000	0.000	0.000	0.000
269	B	281	GLU	-1	-0.785	-0.853	29.831	-0.099	-0.099	0.000	0.000	0.000	0.000
270	B	282	MET	0	-0.052	-0.018	27.190	0.000	0.000	0.000	0.000	0.000	0.000
271	B	283	ARG	1	0.853	0.919	31.194	0.098	0.098	0.000	0.000	0.000	0.000
272	B	284	ARG	1	0.767	0.862	32.887	0.097	0.097	0.000	0.000	0.000	0.000
273	B	285	VAL	0	-0.057	-0.031	31.060	0.005	0.005	0.000	0.000	0.000	0.000
274	B	286	GLY	0	-0.008	0.006	33.908	0.000	0.000	0.000	0.000	0.000	0.000
275	B	287	ARG	1	0.743	0.826	27.008	0.118	0.118	0.000	0.000	0.000	0.000
276	B	288	TRP	0	-0.047	-0.027	29.452	-0.011	-0.011	0.000	0.000	0.000	0.000
277	B	289	GLY	0	0.041	0.000	32.118	0.006	0.006	0.000	0.000	0.000	0.000
278	B	290	ASP	-1	-0.907	-0.938	32.592	-0.091	-0.091	0.000	0.000	0.000	0.000
279	B	291	GLY	0	-0.008	0.002	34.223	0.002	0.002	0.000	0.000	0.000	0.000
280	B	292	VAL	0	-0.037	-0.006	27.437	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	293	PRO	0	0.017	-0.008	28.292	0.004	0.004	0.000	0.000	0.000	0.000
282	B	294	MET	0	0.016	0.008	26.913	-0.011	-0.011	0.000	0.000	0.000	0.000
283	B	295	ALA	0	-0.032	0.002	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	296	ASP	-1	-0.940	-0.970	32.462	-0.092	-0.092	0.000	0.000	0.000	0.000
285	B	297	ASP	-1	-0.800	-0.887	31.001	-0.113	-0.113	0.000	0.000	0.000	0.000
286	B	298	LYS	1	0.846	0.902	31.158	0.092	0.092	0.000	0.000	0.000	0.000
287	B	299	ASP	-1	-0.861	-0.927	30.369	-0.115	-0.115	0.000	0.000	0.000	0.000
288	B	300	ALA	0	0.009	0.025	27.158	-0.011	-0.011	0.000	0.000	0.000	0.000
289	B	301	PHE	0	-0.044	-0.031	25.751	-0.018	-0.018	0.000	0.000	0.000	0.000
290	B	302	ALA	0	0.002	0.015	24.020	0.004	0.004	0.000	0.000	0.000	0.000
291	B	303	GLU	-1	-0.949	-0.987	26.179	-0.104	-0.104	0.000	0.000	0.000	0.000
292	B	304	PHE	0	-0.009	-0.006	24.262	-0.014	-0.014	0.000	0.000	0.000	0.000
293	B	305	VAL	0	0.006	0.004	27.335	0.015	0.015	0.000	0.000	0.000	0.000
294	B	306	THR	0	-0.023	-0.023	28.079	-0.007	-0.007	0.000	0.000	0.000	0.000
295	B	307	ALA	0	-0.019	-0.003	30.437	0.007	0.007	0.000	0.000	0.000	0.000
296	B	308	HIS	0	0.013	0.012	31.612	0.003	0.003	0.000	0.000	0.000	0.000
297	B	309	ARG	1	0.803	0.925	32.126	0.063	0.063	0.000	0.000	0.000	0.000
298	B	310	LEU	0	0.002	0.003	34.634	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:SER)