FMO DATABASE

FMODB ID: V53Z1

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	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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4626555.519097
FMO2-HF: Nuclear repulsion	4499468.754653
FMO2-HF: Total energy	-127086.764443
FMO2-MP2: Total energy	-127458.750033

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.
-5.926	-4.157	0.052	-0.761	-1.059	-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 : -0.036 / q_NPA : -0.024

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	-0.845	-0.893	3.443	-3.653	-2.391	0.017	-0.574	-0.704	0.000
4	A	5	ILE	0	0.007	-0.008	5.841	0.833	0.833	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.049	-0.023	8.496	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.042	0.029	11.955	0.108	0.108	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.843	0.911	15.011	-0.153	-0.153	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.076	0.023	18.263	0.021	0.021	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.019	0.007	21.796	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.053	-0.022	23.381	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.845	0.929	21.171	0.107	0.107	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.000	-0.012	14.765	0.027	0.027	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.007	0.002	15.844	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.025	-0.025	8.402	0.041	0.041	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.067	0.037	10.635	0.039	0.039	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.099	-0.066	11.671	0.079	0.079	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.055	0.024	11.529	-0.107	-0.107	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.803	0.902	13.642	0.216	0.216	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.017	-0.002	10.065	0.053	0.053	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.022	0.009	13.728	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.030	-0.022	13.418	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.032	-0.012	16.642	0.026	0.026	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.902	0.960	18.223	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.006	-0.020	20.559	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.020	-0.021	23.981	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.965	-0.978	27.076	0.062	0.062	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.016	-0.009	26.853	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.021	0.004	26.941	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.012	0.005	25.893	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.029	0.002	22.811	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.035	0.004	21.384	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.038	-0.020	17.747	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.810	-0.877	17.923	-0.155	-0.155	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.043	-0.021	13.940	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.818	-0.910	16.318	-0.229	-0.229	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.015	-0.002	14.778	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.006	-0.009	17.555	0.044	0.044	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.009	0.006	17.130	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.860	0.905	20.932	0.279	0.279	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.019	-0.017	23.373	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.022	-0.009	24.812	0.020	0.020	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.020	0.000	27.941	0.012	0.012	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.071	-0.045	30.013	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.784	-0.900	29.648	-0.194	-0.194	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.028	0.017	27.927	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.005	-0.010	28.997	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.076	-0.027	31.581	0.011	0.011	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.800	0.898	26.884	0.217	0.217	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.006	0.012	26.343	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.019	0.002	19.844	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.017	0.004	20.288	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.857	-0.919	23.659	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.017	-0.029	24.704	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.018	0.018	20.134	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.867	0.923	24.758	0.080	0.080	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.087	0.032	27.008	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.001	-0.001	28.194	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.089	-0.029	25.125	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.023	0.009	25.410	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.044	-0.021	20.213	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.025	-0.016	17.134	0.026	0.026	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.051	0.027	12.695	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.799	-0.880	12.653	0.264	0.264	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.030	0.020	6.116	-0.179	-0.179	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.011	0.011	7.604	0.244	0.244	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.052	-0.022	8.183	0.085	0.085	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.880	-0.916	11.139	0.827	0.827	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.798	0.893	12.902	-0.244	-0.244	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.017	-0.005	11.932	0.042	0.042	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.003	-0.010	15.233	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.012	-0.008	18.332	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.006	-0.004	21.168	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.035	-0.017	23.810	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.055	-0.012	22.713	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.784	-0.849	24.982	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.912	-0.960	26.046	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	78	TRP	0	0.004	-0.011	22.883	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.013	-0.015	24.928	0.010	0.010	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.030	0.002	25.281	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.012	-0.012	26.119	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.019	-0.020	26.853	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.791	-0.864	28.729	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.866	-0.926	30.590	-0.140	-0.140	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.036	-0.012	28.302	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.043	-0.047	24.345	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.027	-0.001	24.057	0.021	0.021	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.024	0.026	21.560	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.054	-0.008	19.463	0.029	0.029	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.081	0.027	20.438	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.048	-0.016	19.799	0.020	0.020	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.031	-0.013	20.784	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.013	0.014	22.734	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.754	0.831	23.223	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.786	-0.865	22.760	0.089	0.089	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.921	0.938	24.055	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.084	-0.069	27.069	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.026	0.016	27.941	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.815	-0.902	29.778	0.023	0.023	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.069	-0.050	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.056	-0.028	31.289	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.796	-0.857	32.801	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.055	-0.007	35.393	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.009	-0.010	38.016	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.043	-0.023	40.949	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.925	-0.953	42.586	0.019	0.019	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.023	-0.018	44.910	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.062	0.024	46.652	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.060	-0.022	50.220	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.021	0.007	49.625	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.055	-0.037	49.965	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.027	0.018	44.271	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.005	-0.014	49.313	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.016	-0.022	51.089	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.036	0.001	45.920	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.054	0.009	43.318	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.051	0.020	38.003	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.034	0.011	37.963	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.066	0.063	39.750	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.003	0.000	41.689	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.006	-0.001	36.665	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.875	-0.944	37.515	0.083	0.083	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.101	-0.049	38.791	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.016	-0.021	38.162	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	CYS	0	0.012	0.011	34.549	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.964	0.989	35.504	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.047	-0.014	36.816	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.062	0.033	33.600	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.036	-0.010	32.733	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.044	-0.011	29.972	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.930	0.960	28.803	-0.132	-0.132	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.064	0.026	31.066	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.055	-0.026	28.083	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.003	-0.002	31.482	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.026	-0.018	28.367	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.020	-0.011	32.461	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.854	-0.908	35.654	0.082	0.082	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.007	-0.003	38.358	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.003	0.002	40.687	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.922	-0.964	44.281	0.058	0.058	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.026	0.016	46.354	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.021	-0.019	43.689	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.036	-0.018	49.111	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.919	0.946	52.137	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.005	0.028	46.245	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.016	0.002	49.729	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.000	0.016	45.214	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.891	-0.933	46.841	0.024	0.024	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.029	-0.040	47.306	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.002	0.003	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.733	-0.827	42.667	0.032	0.032	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.028	-0.007	37.999	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.021	-0.027	36.680	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.031	0.006	33.163	0.008	0.008	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.839	-0.890	36.375	0.026	0.026	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.022	0.003	39.357	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.027	-0.019	36.346	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.014	0.008	36.620	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.716	0.821	38.166	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.006	-0.004	41.420	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.018	0.001	37.473	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.900	0.962	39.555	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.084	-0.056	41.117	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.814	0.899	41.455	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.007	0.023	40.345	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.052	-0.015	36.351	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.020	-0.019	31.668	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.004	0.000	32.483	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.000	-0.011	26.682	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.024	-0.005	24.719	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.798	-0.889	23.227	0.196	0.196	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.002	-0.006	17.512	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.064	-0.032	19.118	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.021	0.025	22.518	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.124	-0.076	24.799	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.089	0.036	27.364	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.071	-0.024	26.635	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.027	0.016	29.979	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.007	-0.022	29.205	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.875	0.936	32.373	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.071	0.048	30.806	0.011	0.011	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.009	0.011	27.070	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.885	0.925	29.861	-0.130	-0.130	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.016	-0.003	24.063	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.846	0.905	24.759	-0.186	-0.186	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.004	-0.002	19.904	0.022	0.022	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.034	-0.016	19.350	0.045	0.045	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.052	-0.029	17.439	0.026	0.026	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.027	0.018	20.305	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.005	0.015	18.765	0.025	0.025	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.017	0.004	21.226	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.025	0.013	21.897	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.019	-0.010	22.481	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.971	-0.983	19.177	0.220	0.220	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.022	-0.024	16.176	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.038	-0.007	16.639	0.012	0.012	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.914	0.979	12.839	0.132	0.132	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.004	-0.014	17.578	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.028	0.013	20.482	0.023	0.023	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.829	0.901	23.175	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.099	0.039	26.000	0.011	0.011	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.835	0.920	29.156	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.101	0.062	30.541	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.047	-0.024	35.374	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.089	0.014	38.442	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.899	0.949	40.120	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.017	0.009	37.745	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.837	0.915	39.879	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.005	-0.009	43.628	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.091	0.049	47.070	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.824	0.900	49.634	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.061	0.036	44.687	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.063	-0.036	50.440	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.060	0.042	49.161	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.920	0.943	53.237	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.079	0.039	55.382	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.001	0.001	57.247	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	LYS	1	0.865	0.918	57.344	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	237	ALA	0	-0.012	-0.019	54.296	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	ASP	-1	-0.800	-0.868	53.927	0.022	0.022	0.000	0.000	0.000	0.000
220	A	239	VAL	0	0.005	0.008	47.702	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	THR	0	-0.010	-0.005	50.070	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	241	ASP	-1	-0.805	-0.900	44.193	0.039	0.039	0.000	0.000	0.000	0.000
223	A	242	SER	0	0.005	-0.008	46.708	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	243	GLU	-1	-0.811	-0.873	40.890	0.045	0.045	0.000	0.000	0.000	0.000
225	A	244	ILE	0	-0.073	-0.022	43.249	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	245	GLY	0	0.025	0.011	46.873	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	ARG	1	0.923	0.963	47.057	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	247	TYR	0	0.032	0.004	51.220	0.002	0.002	0.000	0.000	0.000	0.000
229	A	248	ARG	1	0.852	0.913	45.961	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	249	PRO	0	-0.004	0.013	50.579	0.002	0.002	0.000	0.000	0.000	0.000
231	A	250	LEU	0	0.030	0.021	47.287	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	251	ILE	0	-0.067	-0.032	51.273	0.002	0.002	0.000	0.000	0.000	0.000
233	A	252	ILE	0	0.014	0.006	47.771	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	253	VAL	0	-0.022	-0.002	52.089	0.001	0.001	0.000	0.000	0.000	0.000
235	A	254	ASN	0	-0.014	-0.038	48.967	0.002	0.002	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.876	-0.942	51.283	0.020	0.020	0.000	0.000	0.000	0.000
237	A	256	GLU	-1	-0.792	-0.867	47.550	0.030	0.030	0.000	0.000	0.000	0.000
238	A	257	VAL	0	-0.090	-0.030	51.896	0.002	0.002	0.000	0.000	0.000	0.000
239	A	258	THR	0	-0.028	-0.013	53.756	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	THR	0	0.041	0.006	55.144	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	ALA	0	0.043	0.031	55.886	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	GLU	-1	-0.785	-0.898	52.062	0.043	0.043	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.010	0.001	51.808	0.002	0.002	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.039	0.005	50.948	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ALA	0	-0.002	0.001	51.256	0.000	0.000	0.000	0.000	0.000	0.000
246	A	265	LYS	1	0.885	0.941	47.316	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	266	ARG	1	0.821	0.906	45.896	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	267	GLY	0	0.032	-0.006	46.809	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	268	GLN	0	-0.058	-0.033	45.310	0.002	0.002	0.000	0.000	0.000	0.000
250	A	269	TRP	0	0.054	0.034	39.299	0.003	0.003	0.000	0.000	0.000	0.000
251	A	270	GLU	-1	-0.830	-0.902	42.050	0.030	0.030	0.000	0.000	0.000	0.000
252	A	271	ARG	1	0.873	0.942	42.963	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	272	GLN	0	0.034	0.002	38.517	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.938	0.986	37.504	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	274	SER	0	-0.089	-0.045	38.131	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	275	ILE	0	0.020	0.009	36.731	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	276	GLY	0	0.062	0.032	34.423	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	LYS	1	0.888	0.955	33.681	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	278	SER	0	-0.128	-0.085	35.784	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	279	ASN	0	-0.023	-0.010	33.162	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	280	MET	0	-0.001	0.024	27.757	0.002	0.002	0.000	0.000	0.000	0.000
262	A	281	ALA	0	0.082	0.031	27.097	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	282	GLU	-1	-0.863	-0.906	22.460	0.025	0.025	0.000	0.000	0.000	0.000
264	A	283	TYR	0	-0.020	-0.051	20.315	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	284	THR	0	-0.009	0.006	15.852	0.008	0.008	0.000	0.000	0.000	0.000
266	A	285	VAL	0	0.027	0.006	13.599	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	286	THR	0	-0.008	-0.020	8.842	-0.076	-0.076	0.000	0.000	0.000	0.000
268	A	287	GLY	0	-0.018	0.004	7.835	0.158	0.158	0.000	0.000	0.000	0.000
269	A	288	TRP	0	0.021	-0.016	8.166	-0.061	-0.061	0.000	0.000	0.000	0.000
270	A	289	ARG	1	0.716	0.802	7.286	-1.816	-1.816	0.000	0.000	0.000	0.000
271	A	290	ILE	0	-0.016	0.009	10.578	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	291	PRO	0	0.025	0.007	10.688	0.098	0.098	0.000	0.000	0.000	0.000
273	A	292	GLN	0	0.027	0.014	11.726	0.086	0.086	0.000	0.000	0.000	0.000
274	A	293	THR	0	0.017	0.011	14.685	0.033	0.033	0.000	0.000	0.000	0.000
275	A	294	GLY	0	0.021	0.010	10.549	0.019	0.019	0.000	0.000	0.000	0.000
276	A	295	LYS	1	0.877	0.943	11.076	-0.670	-0.670	0.000	0.000	0.000	0.000
277	A	296	LEU	0	0.052	0.027	10.498	0.022	0.022	0.000	0.000	0.000	0.000
278	A	297	TRP	0	0.031	0.016	13.191	-0.089	-0.089	0.000	0.000	0.000	0.000
279	A	298	ASN	0	0.024	-0.003	15.951	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	299	ILE	0	0.017	0.017	19.121	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	300	ASN	0	0.010	-0.008	22.265	0.005	0.005	0.000	0.000	0.000	0.000
282	A	301	THR	0	-0.056	-0.031	21.815	0.015	0.015	0.000	0.000	0.000	0.000
283	A	302	LEU	0	-0.018	-0.005	24.517	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	303	VAL	0	0.014	0.006	21.632	0.029	0.029	0.000	0.000	0.000	0.000
285	A	304	PRO	0	-0.006	-0.003	24.465	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	305	VAL	0	-0.006	0.005	24.815	0.013	0.013	0.000	0.000	0.000	0.000
287	A	306	ILE	0	0.028	0.022	25.960	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	307	ASP	-1	-0.793	-0.903	26.495	0.057	0.057	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.913	-0.949	28.264	0.038	0.038	0.000	0.000	0.000	0.000
290	A	309	ILE	0	-0.049	-0.021	27.409	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	310	MET	0	-0.092	-0.037	26.255	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	311	GLY	0	-0.017	0.000	30.904	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	312	LEU	0	-0.082	-0.052	28.486	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	ASP	-1	-0.885	-0.952	30.523	0.097	0.097	0.000	0.000	0.000	0.000
295	A	314	GLU	-1	-0.919	-0.957	30.514	0.078	0.078	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.852	-0.901	27.952	0.181	0.181	0.000	0.000	0.000	0.000
297	A	316	MET	0	-0.021	0.001	26.906	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	317	LEU	0	-0.024	-0.015	26.727	0.020	0.020	0.000	0.000	0.000	0.000
299	A	318	ILE	0	-0.003	0.003	20.063	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	319	ALA	0	0.033	0.025	24.061	0.006	0.006	0.000	0.000	0.000	0.000
301	A	320	SER	0	-0.010	-0.018	22.695	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	321	ILE	0	-0.016	-0.003	16.112	0.011	0.011	0.000	0.000	0.000	0.000
303	A	322	LEU	0	-0.013	0.011	16.663	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	323	PHE	0	-0.010	-0.006	12.287	0.023	0.023	0.000	0.000	0.000	0.000
305	A	324	SER	0	0.041	0.010	12.610	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	325	GLU	-1	-0.819	-0.906	6.132	-1.482	-1.482	0.000	0.000	0.000	0.000
307	A	326	ASP	-1	-0.827	-0.910	10.453	-0.404	-0.404	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.903	-0.955	10.064	-0.868	-0.868	0.000	0.000	0.000	0.000
309	A	328	ALA	0	-0.089	-0.030	11.017	-0.098	-0.098	0.000	0.000	0.000	0.000
310	A	329	GLY	0	-0.029	-0.010	8.005	-0.039	-0.039	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.739	0.846	3.196	0.830	1.337	0.035	-0.187	-0.355	-0.001
312	A	331	LEU	0	-0.037	-0.029	8.270	0.128	0.128	0.000	0.000	0.000	0.000
313	A	332	ALA	0	0.031	0.014	11.597	0.025	0.025	0.000	0.000	0.000	0.000
314	A	333	VAL	0	-0.024	-0.011	13.979	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	334	ILE	0	0.022	0.010	16.783	0.005	0.005	0.000	0.000	0.000	0.000
316	A	335	SER	0	-0.016	0.001	19.820	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	336	VAL	0	-0.009	-0.012	23.378	0.015	0.015	0.000	0.000	0.000	0.000
318	A	337	VAL	0	0.014	0.004	25.798	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	338	ARG	1	0.885	0.903	29.491	-0.058	-0.058	0.000	0.000	0.000	0.000
320	A	339	PRO	0	0.033	0.012	30.434	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	340	ASP	-1	-0.824	-0.871	32.163	0.078	0.078	0.000	0.000	0.000	0.000
322	A	341	ALA	0	-0.045	-0.022	33.185	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	342	MET	0	-0.052	-0.022	29.319	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	343	ASP	-1	-0.881	-0.937	34.160	0.100	0.100	0.000	0.000	0.000	0.000
325	A	344	ILE	0	-0.056	-0.033	36.970	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	345	PRO	0	-0.049	-0.022	40.235	0.003	0.003	0.000	0.000	0.000	0.000
327	A	346	ALA	0	0.044	0.022	43.320	0.002	0.002	0.000	0.000	0.000	0.000
328	A	347	GLN	0	-0.008	-0.003	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	348	ILE	0	-0.043	-0.001	46.799	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)