FMO DATABASE

FMODB ID: K38Q3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4346076.571084
FMO2-HF: Nuclear repulsion	4230339.626922
FMO2-HF: Total energy	-115736.944162
FMO2-MP2: Total energy	-116075.398798

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.
-5.979	-3.031	0.202	-1.169	-1.982	0.006

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 : -0.001 / q_NPA : -0.027

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	0.007	0.016	3.839	0.698	1.824	-0.012	-0.500	-0.614	0.001
4	B	16	THR	0	0.079	0.019	5.901	0.389	0.389	0.000	0.000	0.000	0.000
5	B	17	THR	0	0.022	-0.014	7.387	0.234	0.234	0.000	0.000	0.000	0.000
6	B	18	ALA	0	-0.026	-0.014	8.145	0.140	0.140	0.000	0.000	0.000	0.000
7	B	19	VAL	0	0.007	0.010	7.339	0.138	0.138	0.000	0.000	0.000	0.000
8	B	20	MET	0	0.013	0.037	10.129	0.092	0.092	0.000	0.000	0.000	0.000
9	B	21	VAL	0	0.004	0.002	12.945	0.065	0.065	0.000	0.000	0.000	0.000
10	B	22	ALA	0	-0.023	-0.001	12.493	0.053	0.053	0.000	0.000	0.000	0.000
11	B	23	ALA	0	0.031	0.010	14.194	0.052	0.052	0.000	0.000	0.000	0.000
12	B	24	ALA	0	0.002	0.010	15.915	0.033	0.033	0.000	0.000	0.000	0.000
13	B	25	ARG	1	0.896	0.939	13.601	0.376	0.376	0.000	0.000	0.000	0.000
14	B	26	ALA	0	-0.028	-0.010	17.103	0.027	0.027	0.000	0.000	0.000	0.000
15	B	27	ALA	0	-0.009	0.009	19.126	0.021	0.021	0.000	0.000	0.000	0.000
16	B	28	GLU	-1	-0.757	-0.864	21.596	-0.100	-0.100	0.000	0.000	0.000	0.000
17	B	29	THR	0	-0.054	-0.045	21.375	0.012	0.012	0.000	0.000	0.000	0.000
18	B	30	ASP	-1	-0.819	-0.901	23.110	-0.066	-0.066	0.000	0.000	0.000	0.000
19	B	31	ARG	1	0.854	0.944	25.427	0.105	0.105	0.000	0.000	0.000	0.000
20	B	32	PRO	0	0.030	0.003	28.327	0.000	0.000	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.941	-0.973	31.596	-0.058	-0.058	0.000	0.000	0.000	0.000
22	B	34	ALA	0	-0.093	-0.026	26.690	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	35	LEU	0	0.011	0.003	27.412	0.003	0.003	0.000	0.000	0.000	0.000
24	B	36	ILE	0	-0.021	-0.006	21.916	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	37	ARG	1	0.844	0.911	23.943	0.076	0.076	0.000	0.000	0.000	0.000
26	B	38	ASP	-1	-0.757	-0.875	17.783	-0.202	-0.202	0.000	0.000	0.000	0.000
27	B	39	PRO	0	-0.025	-0.014	19.568	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	40	TYR	0	0.015	-0.012	16.044	0.016	0.016	0.000	0.000	0.000	0.000
29	B	41	ALA	0	0.001	0.024	14.743	-0.013	-0.013	0.000	0.000	0.000	0.000
30	B	42	LYS	1	0.881	0.913	14.146	0.068	0.068	0.000	0.000	0.000	0.000
31	B	43	LEU	0	0.014	0.013	13.141	0.002	0.002	0.000	0.000	0.000	0.000
32	B	44	LEU	0	0.002	0.007	10.005	0.017	0.017	0.000	0.000	0.000	0.000
33	B	45	VAL	0	-0.006	0.027	9.500	-0.022	-0.022	0.000	0.000	0.000	0.000
34	B	46	THR	0	-0.023	-0.011	10.500	0.052	0.052	0.000	0.000	0.000	0.000
35	B	47	ASN	0	-0.042	-0.020	9.433	0.029	0.029	0.000	0.000	0.000	0.000
36	B	48	THR	0	-0.011	-0.003	5.278	0.024	0.024	0.000	0.000	0.000	0.000
37	B	49	GLY	0	-0.042	-0.006	7.056	0.247	0.247	0.000	0.000	0.000	0.000
38	B	50	ALA	0	-0.013	-0.032	7.377	-0.075	-0.075	0.000	0.000	0.000	0.000
39	B	51	GLY	0	0.020	0.013	9.453	-0.096	-0.096	0.000	0.000	0.000	0.000
40	B	52	ALA	0	0.040	0.021	12.287	-0.035	-0.035	0.000	0.000	0.000	0.000
41	B	53	LEU	0	0.018	0.025	13.911	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	54	TRP	0	0.017	-0.009	10.654	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	55	GLU	-1	-0.898	-0.964	15.163	-0.061	-0.061	0.000	0.000	0.000	0.000
44	B	56	ALA	0	0.008	0.006	17.707	0.003	0.003	0.000	0.000	0.000	0.000
45	B	57	MET	0	-0.041	-0.013	17.462	0.006	0.006	0.000	0.000	0.000	0.000
46	B	58	LEU	0	0.015	-0.011	17.096	0.001	0.001	0.000	0.000	0.000	0.000
47	B	59	ASP	-1	-0.800	-0.854	20.889	-0.072	-0.072	0.000	0.000	0.000	0.000
48	B	60	PRO	0	0.018	-0.005	23.234	0.003	0.003	0.000	0.000	0.000	0.000
49	B	61	SER	0	-0.121	-0.072	26.744	0.006	0.006	0.000	0.000	0.000	0.000
50	B	62	MET	0	-0.039	-0.024	23.536	0.010	0.010	0.000	0.000	0.000	0.000
51	B	63	VAL	0	0.030	0.020	26.662	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	64	ALA	0	-0.010	-0.003	28.515	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	65	LYS	1	0.917	0.946	27.452	0.052	0.052	0.000	0.000	0.000	0.000
54	B	66	VAL	0	0.043	0.015	24.171	0.000	0.000	0.000	0.000	0.000	0.000
55	B	67	GLU	-1	-0.905	-0.962	27.024	-0.090	-0.090	0.000	0.000	0.000	0.000
56	B	68	ALA	0	-0.107	-0.046	30.265	0.001	0.001	0.000	0.000	0.000	0.000
57	B	69	ILE	0	-0.059	-0.005	25.111	0.001	0.001	0.000	0.000	0.000	0.000
58	B	70	ASP	-1	-0.771	-0.882	26.946	-0.113	-0.113	0.000	0.000	0.000	0.000
59	B	71	ALA	0	0.092	0.058	28.107	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	72	GLU	-1	-0.870	-0.933	28.257	-0.113	-0.113	0.000	0.000	0.000	0.000
61	B	73	ALA	0	-0.019	-0.003	24.010	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	74	ALA	0	0.017	0.015	24.708	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	75	ALA	0	0.031	0.015	26.529	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	76	MET	0	-0.019	0.003	22.471	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	77	VAL	0	-0.040	-0.020	21.227	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	78	GLU	-1	-0.828	-0.880	22.830	-0.131	-0.131	0.000	0.000	0.000	0.000
67	B	79	HIS	0	0.059	0.033	24.663	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	80	MET	0	0.005	0.005	17.273	-0.020	-0.020	0.000	0.000	0.000	0.000
69	B	81	ARG	1	0.824	0.905	21.484	0.114	0.114	0.000	0.000	0.000	0.000
70	B	82	SER	0	-0.016	-0.043	22.591	0.000	0.000	0.000	0.000	0.000	0.000
71	B	83	TYR	0	-0.001	-0.036	20.692	0.009	0.009	0.000	0.000	0.000	0.000
72	B	84	GLN	0	-0.001	-0.015	18.304	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	85	ALA	0	-0.006	0.026	21.393	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	86	VAL	0	0.009	0.001	24.163	0.007	0.007	0.000	0.000	0.000	0.000
75	B	87	ARG	1	0.814	0.881	16.418	0.354	0.354	0.000	0.000	0.000	0.000
76	B	88	THR	0	-0.057	-0.038	20.899	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	89	ASN	0	0.025	0.002	22.691	0.013	0.013	0.000	0.000	0.000	0.000
78	B	90	PHE	0	-0.022	0.000	26.197	0.011	0.011	0.000	0.000	0.000	0.000
79	B	91	PHE	0	0.012	-0.023	22.165	0.011	0.011	0.000	0.000	0.000	0.000
80	B	92	ASP	-1	-0.766	-0.833	22.917	-0.152	-0.152	0.000	0.000	0.000	0.000
81	B	93	THR	0	0.002	-0.002	25.330	0.015	0.015	0.000	0.000	0.000	0.000
82	B	94	TYR	0	-0.066	-0.031	24.994	0.017	0.017	0.000	0.000	0.000	0.000
83	B	95	PHE	0	0.037	0.005	21.021	0.010	0.010	0.000	0.000	0.000	0.000
84	B	96	ASN	0	0.034	0.008	26.932	0.006	0.006	0.000	0.000	0.000	0.000
85	B	97	ASN	0	0.018	-0.006	29.718	0.012	0.012	0.000	0.000	0.000	0.000
86	B	98	ALA	0	-0.048	-0.024	28.844	0.007	0.007	0.000	0.000	0.000	0.000
87	B	99	VAL	0	-0.005	0.011	28.582	0.007	0.007	0.000	0.000	0.000	0.000
88	B	100	ILE	0	0.025	0.032	31.216	0.008	0.008	0.000	0.000	0.000	0.000
89	B	101	ASP	-1	-0.822	-0.873	34.393	-0.056	-0.056	0.000	0.000	0.000	0.000
90	B	102	GLY	0	-0.006	-0.020	34.555	0.002	0.002	0.000	0.000	0.000	0.000
91	B	103	ILE	0	-0.081	-0.031	28.888	0.004	0.004	0.000	0.000	0.000	0.000
92	B	104	ARG	1	0.853	0.907	29.575	0.042	0.042	0.000	0.000	0.000	0.000
93	B	105	GLN	0	0.032	0.028	25.679	0.009	0.009	0.000	0.000	0.000	0.000
94	B	106	PHE	0	-0.008	0.005	23.119	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	107	VAL	0	0.009	0.014	19.792	0.009	0.009	0.000	0.000	0.000	0.000
96	B	108	ILE	0	-0.031	-0.020	16.330	0.002	0.002	0.000	0.000	0.000	0.000
97	B	109	LEU	0	-0.024	-0.020	16.361	-0.011	-0.011	0.000	0.000	0.000	0.000
98	B	110	ALA	0	0.011	0.008	12.716	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	111	SER	0	-0.022	-0.010	11.858	-0.045	-0.045	0.000	0.000	0.000	0.000
100	B	112	GLY	0	0.077	0.029	9.322	0.027	0.027	0.000	0.000	0.000	0.000
101	B	113	LEU	0	-0.048	-0.040	7.472	0.053	0.053	0.000	0.000	0.000	0.000
102	B	114	ASP	-1	-0.786	-0.870	11.123	-0.159	-0.159	0.000	0.000	0.000	0.000
103	B	115	SER	0	0.032	-0.004	14.403	0.012	0.012	0.000	0.000	0.000	0.000
104	B	116	ARG	1	0.778	0.867	16.520	0.269	0.269	0.000	0.000	0.000	0.000
105	B	117	ALA	0	-0.026	-0.018	17.581	0.021	0.021	0.000	0.000	0.000	0.000
106	B	118	TYR	0	-0.028	-0.036	14.992	0.014	0.014	0.000	0.000	0.000	0.000
107	B	119	ARG	1	0.798	0.888	19.485	0.175	0.175	0.000	0.000	0.000	0.000
108	B	120	LEU	0	-0.029	0.017	22.104	0.003	0.003	0.000	0.000	0.000	0.000
109	B	121	ASP	-1	-0.917	-0.948	24.612	-0.045	-0.045	0.000	0.000	0.000	0.000
110	B	122	TRP	0	-0.049	-0.033	22.083	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	123	PRO	0	-0.009	0.010	27.901	0.006	0.006	0.000	0.000	0.000	0.000
112	B	124	THR	0	0.042	0.017	29.832	0.000	0.000	0.000	0.000	0.000	0.000
113	B	125	GLY	0	-0.030	-0.020	29.890	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	126	THR	0	-0.065	-0.045	25.785	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	127	THR	0	0.005	0.015	24.159	0.001	0.001	0.000	0.000	0.000	0.000
116	B	128	VAL	0	0.016	0.005	19.405	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	129	TYR	0	-0.011	-0.013	19.099	0.013	0.013	0.000	0.000	0.000	0.000
118	B	130	GLU	-1	-0.743	-0.854	13.353	-0.251	-0.251	0.000	0.000	0.000	0.000
119	B	131	ILE	0	0.011	0.011	14.444	0.039	0.039	0.000	0.000	0.000	0.000
120	B	132	ASP	-1	-0.809	-0.899	9.632	-1.063	-1.063	0.000	0.000	0.000	0.000
121	B	133	GLN	0	-0.052	-0.046	6.192	0.403	0.403	0.000	0.000	0.000	0.000
122	B	134	PRO	0	0.015	0.001	7.472	-0.055	-0.055	0.000	0.000	0.000	0.000
123	B	135	LYS	1	0.944	0.965	2.799	-6.337	-4.874	0.216	-0.610	-1.069	0.005
124	B	136	VAL	0	0.025	0.028	4.253	-0.574	-0.346	0.000	-0.052	-0.177	0.000
125	B	137	LEU	0	0.003	0.003	5.096	0.185	0.216	-0.001	0.000	-0.030	0.000
126	B	138	ALA	0	0.034	0.023	6.820	0.050	0.050	0.000	0.000	0.000	0.000
127	B	139	TYR	0	-0.035	-0.004	4.618	-0.076	0.024	-0.001	-0.007	-0.092	0.000
128	B	140	LYS	1	0.818	0.914	6.650	0.447	0.447	0.000	0.000	0.000	0.000
129	B	141	SER	0	-0.039	-0.031	9.448	0.083	0.083	0.000	0.000	0.000	0.000
130	B	142	THR	0	-0.038	-0.043	9.468	0.024	0.024	0.000	0.000	0.000	0.000
131	B	143	THR	0	0.006	0.007	8.956	0.012	0.012	0.000	0.000	0.000	0.000
132	B	144	LEU	0	-0.041	-0.021	11.609	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	145	ALA	0	0.021	0.008	14.651	0.006	0.006	0.000	0.000	0.000	0.000
134	B	146	GLU	-1	-1.017	-0.990	13.589	0.256	0.256	0.000	0.000	0.000	0.000
135	B	147	HIS	0	-0.074	-0.044	13.815	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	148	GLY	0	-0.025	-0.010	17.850	-0.015	-0.015	0.000	0.000	0.000	0.000
137	B	149	VAL	0	-0.045	-0.003	17.659	-0.013	-0.013	0.000	0.000	0.000	0.000
138	B	150	THR	0	0.001	-0.010	18.395	0.010	0.010	0.000	0.000	0.000	0.000
139	B	151	PRO	0	-0.042	-0.035	18.297	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	152	THR	0	0.005	0.011	20.665	0.009	0.009	0.000	0.000	0.000	0.000
141	B	153	ALA	0	-0.016	-0.012	22.706	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	154	ASP	-1	-0.863	-0.886	22.616	0.007	0.007	0.000	0.000	0.000	0.000
143	B	155	ARG	1	0.764	0.837	12.641	0.073	0.073	0.000	0.000	0.000	0.000
144	B	156	ARG	1	0.763	0.846	18.625	0.018	0.018	0.000	0.000	0.000	0.000
145	B	157	GLU	-1	-0.777	-0.858	12.652	0.038	0.038	0.000	0.000	0.000	0.000
146	B	158	VAL	0	-0.021	-0.028	14.906	0.035	0.035	0.000	0.000	0.000	0.000
147	B	159	PRO	0	-0.003	-0.006	11.907	-0.052	-0.052	0.000	0.000	0.000	0.000
148	B	160	ILE	0	-0.041	-0.019	12.682	0.078	0.078	0.000	0.000	0.000	0.000
149	B	161	ASP	-1	-0.776	-0.874	10.956	-0.502	-0.502	0.000	0.000	0.000	0.000
150	B	162	LEU	0	0.042	0.006	12.634	0.055	0.055	0.000	0.000	0.000	0.000
151	B	163	ARG	1	0.867	0.947	13.976	0.303	0.303	0.000	0.000	0.000	0.000
152	B	164	GLN	0	-0.053	-0.036	14.313	0.044	0.044	0.000	0.000	0.000	0.000
153	B	165	ASP	-1	-0.867	-0.946	17.440	-0.042	-0.042	0.000	0.000	0.000	0.000
154	B	166	TRP	0	-0.003	-0.005	17.600	0.023	0.023	0.000	0.000	0.000	0.000
155	B	167	PRO	0	0.050	0.025	19.250	0.013	0.013	0.000	0.000	0.000	0.000
156	B	168	PRO	0	-0.049	-0.027	22.494	0.008	0.008	0.000	0.000	0.000	0.000
157	B	169	ALA	0	0.011	0.008	18.266	0.014	0.014	0.000	0.000	0.000	0.000
158	B	170	LEU	0	-0.004	0.005	20.102	0.008	0.008	0.000	0.000	0.000	0.000
159	B	171	ARG	1	0.949	0.962	21.053	0.018	0.018	0.000	0.000	0.000	0.000
160	B	172	SER	0	-0.057	-0.019	21.875	0.008	0.008	0.000	0.000	0.000	0.000
161	B	173	ALA	0	0.007	0.019	19.872	0.012	0.012	0.000	0.000	0.000	0.000
162	B	174	GLY	0	-0.035	-0.035	21.962	0.000	0.000	0.000	0.000	0.000	0.000
163	B	175	PHE	0	-0.001	0.028	23.605	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	176	ASP	-1	-0.751	-0.869	25.502	-0.016	-0.016	0.000	0.000	0.000	0.000
165	B	177	PRO	0	-0.080	-0.041	28.545	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	178	SER	0	-0.119	-0.076	30.196	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	179	ALA	0	-0.010	0.007	30.471	0.000	0.000	0.000	0.000	0.000	0.000
168	B	180	ARG	1	0.792	0.881	30.832	0.047	0.047	0.000	0.000	0.000	0.000
169	B	181	THR	0	0.067	0.031	25.423	0.003	0.003	0.000	0.000	0.000	0.000
170	B	182	ALA	0	-0.048	-0.011	26.588	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	183	TRP	0	-0.001	-0.027	22.037	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	184	LEU	0	0.006	0.018	19.891	0.009	0.009	0.000	0.000	0.000	0.000
173	B	185	ALA	0	0.003	-0.001	19.269	-0.014	-0.014	0.000	0.000	0.000	0.000
174	B	186	GLU	-1	-0.743	-0.856	18.105	-0.288	-0.288	0.000	0.000	0.000	0.000
175	B	187	GLY	0	0.017	0.008	16.265	-0.044	-0.044	0.000	0.000	0.000	0.000
176	B	188	LEU	0	-0.014	-0.011	15.099	-0.077	-0.077	0.000	0.000	0.000	0.000
177	B	189	LEU	0	0.028	-0.007	16.787	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	190	MET	0	0.027	0.015	16.320	0.017	0.017	0.000	0.000	0.000	0.000
179	B	191	TYR	0	-0.014	0.015	13.643	-0.020	-0.020	0.000	0.000	0.000	0.000
180	B	192	LEU	0	-0.049	-0.018	16.003	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	193	PRO	0	0.012	0.008	18.518	0.019	0.019	0.000	0.000	0.000	0.000
182	B	194	ALA	0	0.087	0.054	21.581	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	195	THR	0	0.020	0.005	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	196	ALA	0	0.010	-0.005	20.326	0.010	0.010	0.000	0.000	0.000	0.000
185	B	197	GLN	0	0.023	0.031	22.100	-0.023	-0.023	0.000	0.000	0.000	0.000
186	B	198	ASP	-1	-0.841	-0.915	23.624	-0.110	-0.110	0.000	0.000	0.000	0.000
187	B	199	GLY	0	-0.010	-0.004	24.454	0.009	0.009	0.000	0.000	0.000	0.000
188	B	200	LEU	0	0.043	0.031	19.783	0.008	0.008	0.000	0.000	0.000	0.000
189	B	201	PHE	0	0.016	-0.012	23.134	0.007	0.007	0.000	0.000	0.000	0.000
190	B	202	THR	0	-0.069	-0.047	26.305	0.014	0.014	0.000	0.000	0.000	0.000
191	B	203	GLU	-1	-0.908	-0.950	22.666	-0.105	-0.105	0.000	0.000	0.000	0.000
192	B	204	ILE	0	0.026	0.020	22.641	0.009	0.009	0.000	0.000	0.000	0.000
193	B	205	GLY	0	-0.041	-0.013	26.353	0.009	0.009	0.000	0.000	0.000	0.000
194	B	206	GLY	0	-0.027	-0.011	29.493	0.008	0.008	0.000	0.000	0.000	0.000
195	B	207	LEU	0	-0.038	-0.007	24.636	0.009	0.009	0.000	0.000	0.000	0.000
196	B	208	SER	0	-0.016	-0.025	28.539	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	209	ALA	0	0.057	0.045	30.450	0.003	0.003	0.000	0.000	0.000	0.000
198	B	210	VAL	0	0.032	0.004	33.455	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	211	GLY	0	-0.019	-0.008	35.403	0.003	0.003	0.000	0.000	0.000	0.000
200	B	212	SER	0	-0.063	-0.040	29.743	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	213	ARG	1	0.785	0.866	29.788	0.077	0.077	0.000	0.000	0.000	0.000
202	B	214	ILE	0	0.011	0.018	24.959	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	215	ALA	0	-0.006	0.003	25.154	0.008	0.008	0.000	0.000	0.000	0.000
204	B	216	VAL	0	0.011	-0.008	23.319	-0.014	-0.014	0.000	0.000	0.000	0.000
205	B	217	GLU	-1	-0.733	-0.807	19.532	-0.297	-0.297	0.000	0.000	0.000	0.000
206	B	218	THR	0	-0.039	-0.030	22.363	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	219	SER	0	-0.026	-0.015	21.683	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	220	PRO	0	0.020	0.028	22.313	0.013	0.013	0.000	0.000	0.000	0.000
209	B	221	LEU	0	0.025	0.018	24.514	-0.012	-0.012	0.000	0.000	0.000	0.000
210	B	222	HIS	0	-0.040	-0.035	26.333	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	223	GLY	0	-0.016	-0.020	22.733	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	224	ASP	-1	-0.931	-0.995	20.577	-0.268	-0.268	0.000	0.000	0.000	0.000
213	B	225	GLU	-1	-0.854	-0.937	21.253	-0.158	-0.158	0.000	0.000	0.000	0.000
214	B	226	TRP	0	0.019	0.008	20.835	0.002	0.002	0.000	0.000	0.000	0.000
215	B	227	ARG	1	0.781	0.869	13.341	0.487	0.487	0.000	0.000	0.000	0.000
216	B	228	GLU	-1	-0.890	-0.935	18.953	-0.199	-0.199	0.000	0.000	0.000	0.000
217	B	229	GLN	0	0.027	0.008	20.387	0.010	0.010	0.000	0.000	0.000	0.000
218	B	230	MET	0	-0.053	-0.027	18.054	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	231	GLN	0	0.011	0.002	15.470	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	232	LEU	0	0.004	0.029	18.172	0.015	0.015	0.000	0.000	0.000	0.000
221	B	233	ARG	1	0.814	0.881	21.592	0.135	0.135	0.000	0.000	0.000	0.000
222	B	234	PHE	0	0.024	-0.032	16.722	0.009	0.009	0.000	0.000	0.000	0.000
223	B	235	ARG	1	0.962	0.976	16.819	0.226	0.226	0.000	0.000	0.000	0.000
224	B	236	ARG	1	0.875	0.938	19.319	0.124	0.124	0.000	0.000	0.000	0.000
225	B	237	VAL	0	-0.001	-0.003	21.131	0.013	0.013	0.000	0.000	0.000	0.000
226	B	238	SER	0	0.032	0.015	17.601	0.006	0.006	0.000	0.000	0.000	0.000
227	B	239	ASP	-1	-0.920	-0.960	19.584	-0.125	-0.125	0.000	0.000	0.000	0.000
228	B	240	ALA	0	-0.030	-0.006	21.603	0.013	0.013	0.000	0.000	0.000	0.000
229	B	241	LEU	0	-0.135	-0.074	21.182	0.010	0.010	0.000	0.000	0.000	0.000
230	B	242	GLY	0	0.006	0.006	22.000	0.006	0.006	0.000	0.000	0.000	0.000
231	B	243	PHE	0	-0.033	-0.024	16.059	0.008	0.008	0.000	0.000	0.000	0.000
232	B	244	GLU	-1	-0.967	-0.980	17.054	-0.084	-0.084	0.000	0.000	0.000	0.000
233	B	245	GLN	0	-0.081	-0.047	10.820	-0.006	-0.006	0.000	0.000	0.000	0.000
234	B	246	ALA	0	0.010	0.004	12.954	0.000	0.000	0.000	0.000	0.000	0.000
235	B	247	VAL	0	0.022	0.013	11.448	-0.046	-0.046	0.000	0.000	0.000	0.000
236	B	248	ASP	-1	-0.932	-0.964	9.715	-0.443	-0.443	0.000	0.000	0.000	0.000
237	B	249	VAL	0	-0.065	-0.026	9.824	-0.147	-0.147	0.000	0.000	0.000	0.000
238	B	250	GLN	0	0.033	0.027	8.833	-0.037	-0.037	0.000	0.000	0.000	0.000
239	B	251	GLU	-1	-0.823	-0.895	11.566	-0.310	-0.310	0.000	0.000	0.000	0.000
240	B	252	LEU	0	-0.002	-0.007	15.189	-0.036	-0.036	0.000	0.000	0.000	0.000
241	B	253	ILE	0	-0.009	0.028	14.576	0.011	0.011	0.000	0.000	0.000	0.000
242	B	254	TYR	0	-0.107	-0.070	16.612	0.030	0.030	0.000	0.000	0.000	0.000
243	B	255	HIS	0	0.075	0.047	20.853	0.001	0.001	0.000	0.000	0.000	0.000
244	B	256	ASP	-1	-0.885	-0.958	24.006	-0.130	-0.130	0.000	0.000	0.000	0.000
245	B	257	GLU	-1	-0.896	-0.946	26.831	-0.112	-0.112	0.000	0.000	0.000	0.000
246	B	258	ASN	0	-0.084	-0.055	29.814	0.013	0.013	0.000	0.000	0.000	0.000
247	B	259	ARG	1	0.808	0.917	21.470	0.226	0.226	0.000	0.000	0.000	0.000
248	B	260	ALA	0	-0.046	-0.008	28.520	0.006	0.006	0.000	0.000	0.000	0.000
249	B	261	VAL	0	0.094	0.039	28.831	-0.011	-0.011	0.000	0.000	0.000	0.000
250	B	262	VAL	0	0.030	-0.001	26.176	0.008	0.008	0.000	0.000	0.000	0.000
251	B	263	ALA	0	0.043	0.019	29.543	0.006	0.006	0.000	0.000	0.000	0.000
252	B	264	ASP	-1	-0.825	-0.905	32.641	-0.079	-0.079	0.000	0.000	0.000	0.000
253	B	265	TRP	0	-0.008	-0.024	30.189	0.008	0.008	0.000	0.000	0.000	0.000
254	B	266	LEU	0	0.003	0.017	28.671	0.008	0.008	0.000	0.000	0.000	0.000
255	B	267	ASN	0	0.022	-0.007	32.545	0.009	0.009	0.000	0.000	0.000	0.000
256	B	268	ARG	1	0.793	0.907	35.568	0.080	0.080	0.000	0.000	0.000	0.000
257	B	269	HIS	1	0.839	0.907	33.442	0.085	0.085	0.000	0.000	0.000	0.000
258	B	270	GLY	0	0.004	0.037	34.210	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	271	TRP	0	0.008	-0.027	29.000	0.002	0.002	0.000	0.000	0.000	0.000
260	B	272	ARG	1	0.896	0.954	35.329	0.064	0.064	0.000	0.000	0.000	0.000
261	B	273	ALA	0	-0.002	-0.010	32.631	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	274	THR	0	-0.061	-0.038	33.442	0.007	0.007	0.000	0.000	0.000	0.000
263	B	275	ALA	0	0.050	0.023	31.758	-0.007	-0.007	0.000	0.000	0.000	0.000
264	B	276	GLN	0	-0.037	-0.016	31.270	0.010	0.010	0.000	0.000	0.000	0.000
265	B	277	SER	0	0.028	-0.012	30.372	-0.012	-0.012	0.000	0.000	0.000	0.000
266	B	278	ALA	0	0.034	0.022	26.808	0.004	0.004	0.000	0.000	0.000	0.000
267	B	279	PRO	0	0.068	0.021	28.740	0.004	0.004	0.000	0.000	0.000	0.000
268	B	280	ASP	-1	-0.827	-0.871	31.164	-0.090	-0.090	0.000	0.000	0.000	0.000
269	B	281	GLU	-1	-0.775	-0.851	29.531	-0.102	-0.102	0.000	0.000	0.000	0.000
270	B	282	MET	0	-0.075	-0.035	27.159	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	283	ARG	1	0.874	0.931	30.972	0.104	0.104	0.000	0.000	0.000	0.000
272	B	284	ARG	1	0.771	0.867	32.559	0.100	0.100	0.000	0.000	0.000	0.000
273	B	285	VAL	0	-0.078	-0.046	30.583	0.005	0.005	0.000	0.000	0.000	0.000
274	B	286	GLY	0	0.001	0.009	33.972	0.002	0.002	0.000	0.000	0.000	0.000
275	B	287	ARG	1	0.744	0.836	26.750	0.118	0.118	0.000	0.000	0.000	0.000
276	B	288	TRP	0	-0.061	-0.031	29.395	-0.009	-0.009	0.000	0.000	0.000	0.000
277	B	289	GLY	0	0.043	0.019	31.535	0.008	0.008	0.000	0.000	0.000	0.000
278	B	290	ASP	-1	-0.897	-0.943	31.998	-0.095	-0.095	0.000	0.000	0.000	0.000
279	B	291	GLY	0	-0.006	-0.001	33.780	0.004	0.004	0.000	0.000	0.000	0.000
280	B	292	VAL	0	-0.049	-0.018	27.122	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	293	PRO	0	0.009	-0.009	27.505	0.003	0.003	0.000	0.000	0.000	0.000
282	B	294	MET	0	0.020	0.005	26.228	-0.012	-0.012	0.000	0.000	0.000	0.000
283	B	295	ALA	0	-0.020	0.001	30.147	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	296	ASP	-1	-0.963	-0.978	31.833	-0.098	-0.098	0.000	0.000	0.000	0.000
285	B	297	ASP	-1	-0.804	-0.883	30.476	-0.124	-0.124	0.000	0.000	0.000	0.000
286	B	298	LYS	1	0.900	0.924	30.923	0.094	0.094	0.000	0.000	0.000	0.000
287	B	299	ASP	-1	-0.876	-0.938	29.806	-0.130	-0.130	0.000	0.000	0.000	0.000
288	B	300	ALA	0	-0.032	0.004	26.698	-0.013	-0.013	0.000	0.000	0.000	0.000
289	B	301	PHE	0	-0.037	-0.031	25.476	-0.017	-0.017	0.000	0.000	0.000	0.000
290	B	302	ALA	0	-0.005	0.011	23.374	0.004	0.004	0.000	0.000	0.000	0.000
291	B	303	GLU	-1	-0.955	-0.982	25.475	-0.110	-0.110	0.000	0.000	0.000	0.000
292	B	304	PHE	0	0.002	0.001	24.080	-0.015	-0.015	0.000	0.000	0.000	0.000
293	B	305	VAL	0	-0.009	-0.008	27.144	0.016	0.016	0.000	0.000	0.000	0.000
294	B	306	THR	0	-0.016	-0.005	28.045	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	307	ALA	0	0.008	0.003	30.494	0.007	0.007	0.000	0.000	0.000	0.000
296	B	308	HIS	0	-0.003	0.005	31.486	0.003	0.003	0.000	0.000	0.000	0.000
297	B	309	ARG	1	0.844	0.957	32.254	0.067	0.067	0.000	0.000	0.000	0.000
298	B	310	LEU	0	0.004	0.000	34.464	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)