FMO DATABASE

FMODB ID: V5Q91

Calculation Name: 1YF5-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YF5

Chain ID: L

ChEMBL ID:

UniProt ID: P45782

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2910804.24788
FMO2-HF: Nuclear repulsion	2818463.830573
FMO2-HF: Total energy	-92340.417307
FMO2-MP2: Total energy	-92611.55254

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(L:2:SER)

Summations of interaction energy for fragment #1(L: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.
-5.098	0.503	0.272	-2.371	-3.504	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.006

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	L	4	PHE	0	-0.011	-0.021	3.361	0.178	3.726	0.217	-1.750	-2.016	0.002
4	L	5	LEU	0	0.018	0.033	5.982	-0.412	-0.412	0.000	0.000	0.000	0.000
5	L	6	THR	0	-0.015	-0.028	9.303	0.327	0.327	0.000	0.000	0.000	0.000
6	L	7	VAL	0	0.020	0.000	12.057	-0.099	-0.099	0.000	0.000	0.000	0.000
7	L	8	ARG	1	0.778	0.873	15.373	0.019	0.019	0.000	0.000	0.000	0.000
8	L	9	LEU	0	-0.009	-0.011	18.803	-0.020	-0.020	0.000	0.000	0.000	0.000
9	L	10	SER	0	0.042	0.016	20.983	0.013	0.013	0.000	0.000	0.000	0.000
10	L	11	SER	0	-0.074	-0.081	24.718	-0.002	-0.002	0.000	0.000	0.000	0.000
11	L	12	GLN	0	-0.059	-0.027	27.473	0.000	0.000	0.000	0.000	0.000	0.000
12	L	13	LYS	1	0.862	0.931	26.493	-0.088	-0.088	0.000	0.000	0.000	0.000
13	L	14	GLU	-1	-0.883	-0.940	27.261	0.016	0.016	0.000	0.000	0.000	0.000
14	L	15	ALA	0	0.017	0.022	26.904	-0.013	-0.013	0.000	0.000	0.000	0.000
15	L	16	ASP	-1	-0.861	-0.928	24.780	-0.068	-0.068	0.000	0.000	0.000	0.000
16	L	17	ILE	0	-0.050	-0.018	19.034	0.012	0.012	0.000	0.000	0.000	0.000
17	L	18	PRO	0	-0.026	-0.028	19.211	-0.026	-0.026	0.000	0.000	0.000	0.000
18	L	19	TRP	0	-0.012	-0.001	14.336	0.017	0.017	0.000	0.000	0.000	0.000
19	L	20	LEU	0	-0.037	-0.037	11.952	-0.050	-0.050	0.000	0.000	0.000	0.000
20	L	21	VAL	0	-0.002	0.010	8.691	0.083	0.083	0.000	0.000	0.000	0.000
21	L	22	TRP	0	0.014	-0.006	7.136	-0.007	-0.007	0.000	0.000	0.000	0.000
22	L	23	SER	0	0.051	0.025	5.895	-1.025	-1.025	0.000	0.000	0.000	0.000
23	L	24	ALA	0	-0.007	-0.014	3.291	0.649	0.960	0.007	-0.079	-0.239	0.000
24	L	25	GLU	-1	-0.987	-0.990	2.933	-5.469	-4.200	0.050	-0.501	-0.819	-0.002
25	L	26	GLN	0	-0.034	-0.021	4.953	1.379	1.471	-0.001	-0.005	-0.086	0.000
26	L	27	GLN	0	-0.051	-0.012	7.584	0.392	0.392	0.000	0.000	0.000	0.000
27	L	28	GLU	-1	-0.931	-0.972	9.359	-0.926	-0.926	0.000	0.000	0.000	0.000
28	L	29	VAL	0	-0.028	-0.023	10.260	-0.262	-0.262	0.000	0.000	0.000	0.000
29	L	30	ILE	0	-0.024	0.014	8.224	0.057	0.057	0.000	0.000	0.000	0.000
30	L	31	ALA	0	-0.005	-0.012	12.344	0.148	0.148	0.000	0.000	0.000	0.000
31	L	32	SER	0	-0.060	-0.028	14.130	-0.016	-0.016	0.000	0.000	0.000	0.000
32	L	33	GLY	0	0.032	0.021	16.710	0.003	0.003	0.000	0.000	0.000	0.000
33	L	34	GLN	0	-0.075	-0.042	19.468	-0.004	-0.004	0.000	0.000	0.000	0.000
34	L	35	VAL	0	0.001	0.025	19.557	-0.012	-0.012	0.000	0.000	0.000	0.000
35	L	36	ALA	0	0.026	0.009	22.339	0.012	0.012	0.000	0.000	0.000	0.000
36	L	37	GLY	0	0.054	0.039	24.994	0.006	0.006	0.000	0.000	0.000	0.000
37	L	38	TRP	0	-0.017	-0.059	23.153	0.005	0.005	0.000	0.000	0.000	0.000
38	L	39	GLU	-1	-0.862	-0.938	22.749	0.073	0.073	0.000	0.000	0.000	0.000
39	L	40	ALA	0	0.002	0.021	23.585	-0.001	-0.001	0.000	0.000	0.000	0.000
40	L	41	LEU	0	0.024	0.010	17.588	-0.018	-0.018	0.000	0.000	0.000	0.000
41	L	42	HIS	0	-0.042	-0.037	18.299	0.007	0.007	0.000	0.000	0.000	0.000
42	L	43	GLU	-1	-0.968	-0.976	19.431	-0.107	-0.107	0.000	0.000	0.000	0.000
43	L	44	ILE	0	-0.038	-0.022	15.323	-0.040	-0.040	0.000	0.000	0.000	0.000
44	L	45	GLU	-1	-0.938	-0.960	14.552	-0.056	-0.056	0.000	0.000	0.000	0.000
45	L	46	SER	0	0.013	0.001	13.871	-0.005	-0.005	0.000	0.000	0.000	0.000
46	L	47	TYR	0	-0.042	-0.033	11.681	-0.096	-0.096	0.000	0.000	0.000	0.000
47	L	48	ALA	0	0.001	0.012	9.785	-0.122	-0.122	0.000	0.000	0.000	0.000
48	L	49	ASP	-1	-0.863	-0.929	9.111	0.059	0.059	0.000	0.000	0.000	0.000
49	L	50	GLN	0	-0.136	-0.073	6.841	-0.046	-0.046	0.000	0.000	0.000	0.000
50	L	51	ARG	1	0.830	0.916	4.283	0.600	0.791	-0.001	-0.015	-0.175	0.000
51	L	52	SER	0	-0.027	-0.002	3.692	0.703	0.893	0.000	-0.021	-0.169	0.000
52	L	53	VAL	0	0.026	0.010	5.705	-0.359	-0.359	0.000	0.000	0.000	0.000
53	L	54	VAL	0	-0.036	-0.024	8.647	0.273	0.273	0.000	0.000	0.000	0.000
54	L	55	VAL	0	0.012	0.002	11.241	-0.172	-0.172	0.000	0.000	0.000	0.000
55	L	56	LEU	0	-0.019	-0.021	14.950	0.035	0.035	0.000	0.000	0.000	0.000
56	L	57	LEU	0	0.008	0.001	17.501	-0.033	-0.033	0.000	0.000	0.000	0.000
57	L	58	ALA	0	0.017	0.012	20.965	-0.005	-0.005	0.000	0.000	0.000	0.000
58	L	59	ALA	0	0.014	-0.009	24.137	0.011	0.011	0.000	0.000	0.000	0.000
59	L	60	SER	0	-0.034	-0.034	25.889	0.011	0.011	0.000	0.000	0.000	0.000
60	L	61	ASP	-1	-0.800	-0.849	26.098	0.092	0.092	0.000	0.000	0.000	0.000
61	L	62	LEU	0	-0.105	-0.063	22.997	0.025	0.025	0.000	0.000	0.000	0.000
62	L	63	ILE	0	0.012	0.025	27.663	-0.013	-0.013	0.000	0.000	0.000	0.000
63	L	64	LEU	0	-0.032	-0.027	24.906	0.021	0.021	0.000	0.000	0.000	0.000
64	L	65	THR	0	-0.027	-0.043	28.824	-0.013	-0.013	0.000	0.000	0.000	0.000
65	L	66	SER	0	-0.031	-0.033	30.545	0.010	0.010	0.000	0.000	0.000	0.000
66	L	67	VAL	0	0.001	0.012	32.695	-0.003	-0.003	0.000	0.000	0.000	0.000
67	L	68	GLU	-1	-0.922	-0.961	34.939	0.083	0.083	0.000	0.000	0.000	0.000
68	L	69	ILE	0	-0.062	-0.039	33.041	0.007	0.007	0.000	0.000	0.000	0.000
69	L	70	PRO	0	0.028	0.008	37.052	-0.006	-0.006	0.000	0.000	0.000	0.000
70	L	71	PRO	0	0.019	-0.007	39.474	0.005	0.005	0.000	0.000	0.000	0.000
71	L	72	GLY	0	-0.034	-0.008	38.945	0.000	0.000	0.000	0.000	0.000	0.000
72	L	73	ALA	0	-0.006	0.002	38.028	0.003	0.003	0.000	0.000	0.000	0.000
73	L	74	SER	0	0.089	0.032	32.908	0.003	0.003	0.000	0.000	0.000	0.000
74	L	75	ARG	1	0.859	0.923	32.015	-0.154	-0.154	0.000	0.000	0.000	0.000
75	L	76	GLN	0	0.054	0.029	32.302	0.019	0.019	0.000	0.000	0.000	0.000
76	L	77	LEU	0	0.018	0.007	30.713	0.003	0.003	0.000	0.000	0.000	0.000
77	L	78	GLU	-1	-0.873	-0.942	26.140	0.279	0.279	0.000	0.000	0.000	0.000
78	L	79	ASN	0	-0.015	-0.014	30.537	0.005	0.005	0.000	0.000	0.000	0.000
79	L	80	MET	0	-0.056	-0.033	33.252	-0.009	-0.009	0.000	0.000	0.000	0.000
80	L	81	LEU	0	0.005	0.007	29.488	-0.008	-0.008	0.000	0.000	0.000	0.000
81	L	82	PRO	0	0.019	0.010	32.868	-0.007	-0.007	0.000	0.000	0.000	0.000
82	L	83	TYR	0	-0.037	-0.017	35.089	-0.007	-0.007	0.000	0.000	0.000	0.000
83	L	84	LEU	0	-0.069	-0.037	35.568	-0.006	-0.006	0.000	0.000	0.000	0.000
84	L	85	LEU	0	0.023	0.012	32.915	-0.004	-0.004	0.000	0.000	0.000	0.000
85	L	86	GLU	-1	-0.878	-0.936	37.112	0.095	0.095	0.000	0.000	0.000	0.000
86	L	87	ASP	-1	-0.995	-0.990	39.772	0.076	0.076	0.000	0.000	0.000	0.000
87	L	88	GLU	-1	-0.924	-0.930	35.699	0.088	0.088	0.000	0.000	0.000	0.000
88	L	89	ILE	0	-0.053	-0.022	34.175	0.003	0.003	0.000	0.000	0.000	0.000
89	L	90	ALA	0	-0.026	-0.006	37.347	-0.003	-0.003	0.000	0.000	0.000	0.000
90	L	91	GLN	0	-0.117	-0.058	32.680	0.000	0.000	0.000	0.000	0.000	0.000
91	L	92	ASP	-1	-0.838	-0.916	37.466	0.097	0.097	0.000	0.000	0.000	0.000
92	L	93	VAL	0	0.043	0.014	35.621	0.010	0.010	0.000	0.000	0.000	0.000
93	L	94	GLU	-1	-0.967	-0.987	34.314	0.132	0.132	0.000	0.000	0.000	0.000
94	L	95	ASP	-1	-0.876	-0.914	33.090	0.139	0.139	0.000	0.000	0.000	0.000
95	L	96	VAL	0	-0.041	-0.003	29.527	0.014	0.014	0.000	0.000	0.000	0.000
96	L	97	HIS	0	-0.097	-0.042	22.456	-0.016	-0.016	0.000	0.000	0.000	0.000
97	L	98	PHE	0	0.077	0.026	26.655	0.002	0.002	0.000	0.000	0.000	0.000
98	L	99	CYS	0	-0.063	-0.025	21.197	0.019	0.019	0.000	0.000	0.000	0.000
99	L	100	VAL	0	0.003	0.002	24.828	-0.019	-0.019	0.000	0.000	0.000	0.000
100	L	101	LEU	0	-0.049	0.001	21.406	0.034	0.034	0.000	0.000	0.000	0.000
101	L	102	SER	0	-0.076	-0.050	23.378	0.010	0.010	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.884	0.929	26.106	-0.207	-0.207	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.008	0.021	29.093	-0.001	-0.001	0.000	0.000	0.000	0.000
104	L	105	ARG	1	0.871	0.932	31.826	-0.096	-0.096	0.000	0.000	0.000	0.000
105	L	106	GLU	-1	-0.858	-0.936	35.323	0.088	0.088	0.000	0.000	0.000	0.000
106	L	107	THR	0	0.043	0.030	33.002	0.000	0.000	0.000	0.000	0.000	0.000
107	L	108	ALA	0	-0.058	-0.039	30.217	0.008	0.008	0.000	0.000	0.000	0.000
108	L	109	ASP	-1	-0.744	-0.812	27.404	0.115	0.115	0.000	0.000	0.000	0.000
109	L	110	VAL	0	-0.022	-0.030	26.740	0.026	0.026	0.000	0.000	0.000	0.000
110	L	111	VAL	0	0.028	0.010	23.209	-0.012	-0.012	0.000	0.000	0.000	0.000
111	L	112	GLY	0	-0.005	-0.003	26.103	0.015	0.015	0.000	0.000	0.000	0.000
112	L	113	VAL	0	0.019	0.000	23.366	-0.006	-0.006	0.000	0.000	0.000	0.000
113	L	114	ASP	-1	-0.737	-0.860	26.651	0.161	0.161	0.000	0.000	0.000	0.000
114	L	115	ARG	1	0.831	0.882	26.949	-0.186	-0.186	0.000	0.000	0.000	0.000
115	L	116	LEU	0	-0.004	-0.018	26.594	0.019	0.019	0.000	0.000	0.000	0.000
116	L	117	TRP	0	0.060	0.035	23.840	0.012	0.012	0.000	0.000	0.000	0.000
117	L	118	LEU	0	0.061	0.042	20.045	0.008	0.008	0.000	0.000	0.000	0.000
118	L	119	ARG	1	0.833	0.912	20.721	-0.308	-0.308	0.000	0.000	0.000	0.000
119	L	120	ALA	0	0.012	0.005	23.044	0.009	0.009	0.000	0.000	0.000	0.000
120	L	121	CYS	0	-0.032	-0.010	20.302	-0.010	-0.010	0.000	0.000	0.000	0.000
121	L	122	LEU	0	-0.034	-0.024	16.802	0.013	0.013	0.000	0.000	0.000	0.000
122	L	123	ASP	-1	-0.859	-0.928	18.657	0.318	0.318	0.000	0.000	0.000	0.000
123	L	124	HIS	0	-0.018	0.004	20.725	0.001	0.001	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.033	0.011	15.863	-0.014	-0.014	0.000	0.000	0.000	0.000
125	L	126	LYS	1	0.864	0.931	16.099	-0.314	-0.314	0.000	0.000	0.000	0.000
126	L	127	ALA	0	-0.079	-0.042	17.174	-0.004	-0.004	0.000	0.000	0.000	0.000
127	L	128	CYS	0	-0.038	-0.007	17.680	-0.032	-0.032	0.000	0.000	0.000	0.000
128	L	129	GLY	0	0.009	0.017	15.422	-0.037	-0.037	0.000	0.000	0.000	0.000
129	L	130	PHE	0	-0.017	-0.018	12.156	-0.002	-0.002	0.000	0.000	0.000	0.000
130	L	131	ASP	-1	-0.807	-0.882	8.353	1.584	1.584	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.022	-0.008	9.419	0.231	0.231	0.000	0.000	0.000	0.000
132	L	133	LYS	1	0.809	0.876	7.242	-1.843	-1.843	0.000	0.000	0.000	0.000
133	L	134	ARG	1	0.786	0.885	9.238	-0.916	-0.916	0.000	0.000	0.000	0.000
134	L	135	VAL	0	0.043	0.027	12.263	-0.069	-0.069	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.026	0.000	14.199	0.012	0.012	0.000	0.000	0.000	0.000
136	L	137	PRO	0	0.067	0.033	17.712	-0.020	-0.020	0.000	0.000	0.000	0.000
137	L	138	ASP	-1	-0.696	-0.844	19.548	0.077	0.077	0.000	0.000	0.000	0.000
138	L	139	VAL	0	0.039	0.017	20.600	-0.017	-0.017	0.000	0.000	0.000	0.000
139	L	140	LEU	0	-0.093	-0.041	20.366	-0.015	-0.015	0.000	0.000	0.000	0.000
140	L	141	ALA	0	-0.024	-0.019	16.694	0.027	0.027	0.000	0.000	0.000	0.000
141	L	142	ILE	0	-0.021	0.004	18.375	-0.049	-0.049	0.000	0.000	0.000	0.000
142	L	143	PRO	0	0.005	0.016	18.700	0.025	0.025	0.000	0.000	0.000	0.000
143	L	144	ARG	1	0.830	0.906	20.440	-0.014	-0.014	0.000	0.000	0.000	0.000
144	L	145	PRO	0	0.021	0.021	23.488	-0.002	-0.002	0.000	0.000	0.000	0.000
145	L	146	GLU	-1	-0.917	-0.957	25.948	-0.025	-0.025	0.000	0.000	0.000	0.000
146	L	147	HIS	0	-0.048	-0.030	27.759	0.022	0.022	0.000	0.000	0.000	0.000
147	L	148	GLY	0	0.005	0.007	30.221	-0.008	-0.008	0.000	0.000	0.000	0.000
148	L	149	LEU	0	-0.019	-0.014	29.584	0.008	0.008	0.000	0.000	0.000	0.000
149	L	150	ALA	0	0.020	0.019	25.448	-0.012	-0.012	0.000	0.000	0.000	0.000
150	L	151	ALA	0	-0.022	-0.010	27.188	0.016	0.016	0.000	0.000	0.000	0.000
151	L	152	LEU	0	-0.010	-0.009	22.039	-0.021	-0.021	0.000	0.000	0.000	0.000
152	L	153	GLN	0	0.008	0.000	26.662	0.013	0.013	0.000	0.000	0.000	0.000
153	L	154	LEU	0	-0.041	-0.021	21.444	-0.020	-0.020	0.000	0.000	0.000	0.000
154	L	155	GLY	0	0.004	-0.007	25.885	0.012	0.012	0.000	0.000	0.000	0.000
155	L	156	ASP	-1	-0.904	-0.941	28.161	-0.014	-0.014	0.000	0.000	0.000	0.000
156	L	157	GLU	-1	-0.787	-0.849	27.464	0.039	0.039	0.000	0.000	0.000	0.000
157	L	158	TRP	0	-0.046	-0.037	29.274	-0.014	-0.014	0.000	0.000	0.000	0.000
158	L	159	LEU	0	-0.031	-0.002	23.815	0.013	0.013	0.000	0.000	0.000	0.000
159	L	160	VAL	0	0.026	-0.004	27.398	-0.015	-0.015	0.000	0.000	0.000	0.000
160	L	161	ARG	1	0.765	0.865	19.848	-0.070	-0.070	0.000	0.000	0.000	0.000
161	L	162	LYS	1	0.891	0.938	26.816	-0.056	-0.056	0.000	0.000	0.000	0.000
162	L	163	SER	0	0.006	-0.008	27.396	-0.003	-0.003	0.000	0.000	0.000	0.000
163	L	164	THR	0	0.000	-0.013	21.657	-0.004	-0.004	0.000	0.000	0.000	0.000
164	L	165	THR	0	-0.036	-0.044	22.773	0.019	0.019	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.001	0.014	24.877	-0.006	-0.006	0.000	0.000	0.000	0.000
166	L	167	GLY	0	0.031	-0.001	26.694	-0.011	-0.011	0.000	0.000	0.000	0.000
167	L	168	MET	0	-0.019	0.007	27.701	0.011	0.011	0.000	0.000	0.000	0.000
168	L	169	ALA	0	0.033	0.011	28.031	-0.009	-0.009	0.000	0.000	0.000	0.000
169	L	170	VAL	0	-0.027	-0.011	29.883	0.004	0.004	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.795	-0.892	32.470	0.010	0.010	0.000	0.000	0.000	0.000
171	L	172	ALA	0	0.012	0.008	33.006	-0.002	-0.002	0.000	0.000	0.000	0.000
172	L	173	GLN	0	-0.064	-0.029	34.730	-0.001	-0.001	0.000	0.000	0.000	0.000
173	L	174	TRP	0	-0.053	-0.036	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
174	L	175	LEU	0	0.047	0.027	33.764	0.005	0.005	0.000	0.000	0.000	0.000
175	L	176	SER	0	0.029	-0.016	37.087	0.000	0.000	0.000	0.000	0.000	0.000
176	L	177	LEU	0	-0.028	0.000	38.115	0.001	0.001	0.000	0.000	0.000	0.000
177	L	178	LEU	0	0.044	0.012	33.781	0.001	0.001	0.000	0.000	0.000	0.000
178	L	179	ALA	0	-0.011	0.014	38.242	0.002	0.002	0.000	0.000	0.000	0.000
179	L	180	ALA	0	0.039	0.030	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
180	L	181	SER	0	-0.108	-0.046	38.734	0.005	0.005	0.000	0.000	0.000	0.000
181	L	182	ASP	-1	-0.883	-0.953	40.659	0.026	0.026	0.000	0.000	0.000	0.000
182	L	183	TRP	0	0.055	0.025	30.099	-0.001	-0.001	0.000	0.000	0.000	0.000
183	L	184	VAL	0	-0.011	0.000	35.300	0.002	0.002	0.000	0.000	0.000	0.000
184	L	185	GLN	0	-0.039	-0.021	36.939	-0.006	-0.006	0.000	0.000	0.000	0.000
185	L	186	ASN	0	-0.046	-0.026	36.846	0.010	0.010	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.965	-0.989	38.944	0.028	0.028	0.000	0.000	0.000	0.000
187	L	188	GLY	0	-0.012	0.004	42.123	-0.002	-0.002	0.000	0.000	0.000	0.000
188	L	189	GLU	-1	-0.955	-0.972	41.236	-0.008	-0.008	0.000	0.000	0.000	0.000
189	L	190	TYR	0	-0.006	-0.009	39.948	0.002	0.002	0.000	0.000	0.000	0.000
190	L	191	LEU	0	0.006	0.007	33.899	-0.002	-0.002	0.000	0.000	0.000	0.000
191	L	192	PRO	0	-0.007	0.004	33.229	-0.003	-0.003	0.000	0.000	0.000	0.000
192	L	193	LEU	0	-0.018	-0.014	30.913	0.005	0.005	0.000	0.000	0.000	0.000
193	L	194	GLN	0	-0.002	-0.008	25.840	-0.001	-0.001	0.000	0.000	0.000	0.000
194	L	195	ALA	0	-0.011	-0.001	28.068	0.003	0.003	0.000	0.000	0.000	0.000
195	L	196	LEU	0	-0.010	-0.015	22.368	-0.014	-0.014	0.000	0.000	0.000	0.000
196	L	197	THR	0	-0.014	-0.002	25.537	-0.018	-0.018	0.000	0.000	0.000	0.000
197	L	198	PRO	0	-0.050	-0.031	27.916	0.011	0.011	0.000	0.000	0.000	0.000
198	L	199	LEU	0	0.029	0.024	31.620	0.005	0.005	0.000	0.000	0.000	0.000
199	L	200	PRO	0	-0.018	0.006	34.319	-0.004	-0.004	0.000	0.000	0.000	0.000
200	L	201	GLU	-1	-0.974	-0.992	37.437	-0.038	-0.038	0.000	0.000	0.000	0.000
201	L	202	LEU	0	-0.004	-0.007	36.978	0.004	0.004	0.000	0.000	0.000	0.000
202	L	203	SER	0	-0.048	-0.027	41.613	-0.001	-0.001	0.000	0.000	0.000	0.000
203	L	204	LEU	0	-0.018	0.006	38.627	0.003	0.003	0.000	0.000	0.000	0.000
204	L	205	ALA	0	0.016	0.007	42.722	-0.001	-0.001	0.000	0.000	0.000	0.000
205	L	206	GLU	-1	-0.917	-0.967	43.689	-0.026	-0.026	0.000	0.000	0.000	0.000
206	L	207	THR	0	-0.072	-0.038	43.573	-0.003	-0.003	0.000	0.000	0.000	0.000
207	L	208	GLN	0	-0.028	-0.007	38.645	0.001	0.001	0.000	0.000	0.000	0.000
208	L	209	GLU	-1	-0.822	-0.889	37.135	-0.059	-0.059	0.000	0.000	0.000	0.000
209	L	210	TRP	0	-0.018	-0.016	34.831	0.000	0.000	0.000	0.000	0.000	0.000
210	L	211	ARG	1	0.857	0.899	33.320	0.065	0.065	0.000	0.000	0.000	0.000
211	L	212	TYR	0	0.031	0.009	28.461	-0.004	-0.004	0.000	0.000	0.000	0.000
212	L	213	GLU	-1	-0.913	-0.943	27.044	-0.132	-0.132	0.000	0.000	0.000	0.000
213	L	214	PRO	0	-0.022	-0.006	26.432	-0.005	-0.005	0.000	0.000	0.000	0.000
214	L	215	SER	0	0.034	0.005	21.774	-0.006	-0.006	0.000	0.000	0.000	0.000
215	L	216	GLY	0	-0.026	-0.007	20.464	-0.037	-0.037	0.000	0.000	0.000	0.000
216	L	217	LEU	0	0.006	0.009	17.131	0.039	0.039	0.000	0.000	0.000	0.000
217	L	218	VAL	0	0.094	0.046	18.578	-0.021	-0.021	0.000	0.000	0.000	0.000
218	L	219	MET	0	0.063	0.031	15.439	0.023	0.023	0.000	0.000	0.000	0.000
219	L	220	GLN	0	-0.037	-0.003	13.788	0.006	0.006	0.000	0.000	0.000	0.000
220	L	221	LEU	0	-0.037	-0.017	14.397	-0.016	-0.016	0.000	0.000	0.000	0.000
221	L	222	LEU	0	0.045	0.016	15.966	0.018	0.018	0.000	0.000	0.000	0.000
222	L	223	THR	0	-0.023	-0.007	10.372	0.098	0.098	0.000	0.000	0.000	0.000
223	L	224	GLN	0	-0.005	0.000	11.259	0.105	0.105	0.000	0.000	0.000	0.000
224	L	225	GLU	-1	-0.829	-0.881	12.451	0.099	0.099	0.000	0.000	0.000	0.000
225	L	226	ALA	0	-0.002	-0.009	12.646	0.088	0.088	0.000	0.000	0.000	0.000
226	L	227	LEU	0	-0.078	-0.030	6.882	0.203	0.203	0.000	0.000	0.000	0.000
227	L	228	THR	0	-0.039	-0.007	10.386	0.082	0.082	0.000	0.000	0.000	0.000
228	L	229	SER	0	-0.032	0.000	13.157	0.083	0.083	0.000	0.000	0.000	0.000
229	L	230	LYS	1	0.959	0.961	13.503	-0.227	-0.227	0.000	0.000	0.000	0.000
230	L	231	PHE	0	-0.009	-0.011	15.381	0.090	0.090	0.000	0.000	0.000	0.000
231	L	232	ASN	0	0.053	0.015	13.184	-0.009	-0.009	0.000	0.000	0.000	0.000
232	L	233	LEU	0	0.062	0.015	16.269	-0.017	-0.017	0.000	0.000	0.000	0.000
233	L	234	LEU	0	-0.047	0.016	13.839	-0.043	-0.043	0.000	0.000	0.000	0.000
234	L	235	THR	0	-0.024	-0.026	17.742	0.033	0.033	0.000	0.000	0.000	0.000
235	L	236	GLY	0	0.026	0.007	20.338	-0.030	-0.030	0.000	0.000	0.000	0.000
236	L	237	SER	0	-0.042	-0.028	23.180	0.013	0.013	0.000	0.000	0.000	0.000
237	L	238	PHE	0	-0.034	-0.021	19.832	-0.004	-0.004	0.000	0.000	0.000	0.000
238	L	239	LYS	1	0.959	1.007	17.427	-0.503	-0.503	0.000	0.000	0.000	0.000

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