FMO DATABASE

FMODB ID: 2L2JR

Calculation Name: 2QLV-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QLV

Chain ID: C

ChEMBL ID:

UniProt ID: P12904

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4693480.876113
FMO2-HF: Nuclear repulsion	4569042.695293
FMO2-HF: Total energy	-124438.18082
FMO2-MP2: Total energy	-124802.59115

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(C:7:SER)

Summations of interaction energy for fragment #1(C:7: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.
-9.894	-6.351	2.347	-2.237	-3.651	0.014

Interaction energy analysis for fragmet #1(C:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.005

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	C	9	GLU	-1	-0.820	-0.922	3.595	0.868	2.254	0.000	-0.527	-0.858	0.001
4	C	10	LYS	1	0.871	0.960	2.602	-6.673	-5.104	2.338	-1.528	-2.378	0.012
5	C	11	VAL	0	-0.016	-0.022	3.694	-2.390	-1.802	0.009	-0.182	-0.415	0.001
6	C	12	SER	0	0.037	0.002	5.966	-0.610	-0.610	0.000	0.000	0.000	0.000
7	C	13	ILE	0	0.000	0.007	7.676	-0.277	-0.277	0.000	0.000	0.000	0.000
8	C	14	GLU	-1	-0.958	-0.983	7.429	2.062	2.062	0.000	0.000	0.000	0.000
9	C	15	GLN	0	0.037	0.023	10.118	-0.207	-0.207	0.000	0.000	0.000	0.000
10	C	16	GLN	0	0.002	-0.013	12.028	-0.178	-0.178	0.000	0.000	0.000	0.000
11	C	17	LEU	0	0.028	0.029	12.469	-0.094	-0.094	0.000	0.000	0.000	0.000
12	C	18	ALA	0	-0.002	-0.004	14.349	-0.100	-0.100	0.000	0.000	0.000	0.000
13	C	19	VAL	0	0.016	-0.004	16.145	-0.082	-0.082	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-0.933	-0.967	17.888	0.336	0.336	0.000	0.000	0.000	0.000
15	C	21	SER	0	-0.063	-0.021	19.036	-0.051	-0.051	0.000	0.000	0.000	0.000
16	C	22	ILE	0	0.039	0.011	19.192	-0.041	-0.041	0.000	0.000	0.000	0.000
17	C	23	ARG	1	0.871	0.938	19.781	-0.291	-0.291	0.000	0.000	0.000	0.000
18	C	24	LYS	1	0.906	0.953	23.085	-0.285	-0.285	0.000	0.000	0.000	0.000
19	C	25	PHE	0	-0.016	0.000	25.060	-0.020	-0.020	0.000	0.000	0.000	0.000
20	C	26	LEU	0	0.026	0.016	25.778	-0.019	-0.019	0.000	0.000	0.000	0.000
21	C	27	ASN	0	0.039	0.016	28.149	-0.023	-0.023	0.000	0.000	0.000	0.000
22	C	28	SER	0	-0.125	-0.065	29.664	-0.009	-0.009	0.000	0.000	0.000	0.000
23	C	29	LYS	1	0.950	0.991	31.038	-0.157	-0.157	0.000	0.000	0.000	0.000
24	C	30	THR	0	0.002	-0.006	33.269	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	31	SER	0	0.010	-0.026	35.703	0.006	0.006	0.000	0.000	0.000	0.000
26	C	32	TYR	0	-0.014	0.006	36.785	0.000	0.000	0.000	0.000	0.000	0.000
27	C	33	ASP	-1	-0.823	-0.889	35.616	0.110	0.110	0.000	0.000	0.000	0.000
28	C	34	VAL	0	-0.073	-0.030	32.327	0.004	0.004	0.000	0.000	0.000	0.000
29	C	35	LEU	0	-0.085	-0.023	35.431	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	36	PRO	0	-0.048	-0.029	38.384	0.002	0.002	0.000	0.000	0.000	0.000
31	C	37	VAL	0	0.039	0.019	39.965	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	38	SER	0	-0.010	-0.013	42.876	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	39	TYR	0	-0.083	-0.060	42.369	0.003	0.003	0.000	0.000	0.000	0.000
34	C	40	ARG	1	0.970	0.981	44.416	-0.059	-0.059	0.000	0.000	0.000	0.000
35	C	41	LEU	0	0.017	0.011	45.051	0.002	0.002	0.000	0.000	0.000	0.000
36	C	42	ILE	0	-0.012	-0.001	46.575	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	43	VAL	0	0.007	0.001	48.455	0.001	0.001	0.000	0.000	0.000	0.000
38	C	44	LEU	0	-0.035	-0.015	50.063	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	45	ASP	-1	-0.800	-0.893	53.142	0.030	0.030	0.000	0.000	0.000	0.000
40	C	46	THR	0	0.034	0.010	55.799	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	47	SER	0	-0.025	-0.019	56.760	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	48	LEU	0	-0.063	-0.027	54.508	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	49	LEU	0	0.024	-0.008	57.546	0.000	0.000	0.000	0.000	0.000	0.000
44	C	50	VAL	0	0.139	0.093	52.802	0.001	0.001	0.000	0.000	0.000	0.000
45	C	51	LYS	1	0.908	0.969	53.517	-0.019	-0.019	0.000	0.000	0.000	0.000
46	C	52	LYS	1	0.877	0.919	54.612	-0.024	-0.024	0.000	0.000	0.000	0.000
47	C	53	SER	0	-0.048	-0.054	51.900	0.001	0.001	0.000	0.000	0.000	0.000
48	C	54	LEU	0	0.044	0.034	48.314	0.002	0.002	0.000	0.000	0.000	0.000
49	C	55	ASN	0	-0.043	-0.027	49.817	0.001	0.001	0.000	0.000	0.000	0.000
50	C	56	VAL	0	0.028	0.019	50.314	0.001	0.001	0.000	0.000	0.000	0.000
51	C	57	LEU	0	0.001	0.025	45.899	0.002	0.002	0.000	0.000	0.000	0.000
52	C	58	LEU	0	0.062	0.019	45.638	0.002	0.002	0.000	0.000	0.000	0.000
53	C	59	GLN	0	-0.052	-0.012	46.912	0.000	0.000	0.000	0.000	0.000	0.000
54	C	60	ASN	0	-0.134	-0.085	47.195	0.002	0.002	0.000	0.000	0.000	0.000
55	C	61	SER	0	-0.008	0.008	41.622	0.003	0.003	0.000	0.000	0.000	0.000
56	C	62	ILE	0	-0.086	-0.029	42.046	0.004	0.004	0.000	0.000	0.000	0.000
57	C	63	VAL	0	0.010	-0.013	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	64	SER	0	-0.008	-0.019	41.895	0.000	0.000	0.000	0.000	0.000	0.000
59	C	65	ALA	0	-0.054	-0.020	43.749	0.002	0.002	0.000	0.000	0.000	0.000
60	C	66	PRO	0	0.012	0.013	45.608	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	67	LEU	0	0.045	0.024	47.912	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	68	TRP	0	-0.008	0.016	51.431	0.001	0.001	0.000	0.000	0.000	0.000
63	C	69	ASP	-1	-0.836	-0.919	54.364	0.028	0.028	0.000	0.000	0.000	0.000
64	C	70	SER	0	0.016	0.003	57.413	0.000	0.000	0.000	0.000	0.000	0.000
65	C	71	LYS	1	0.913	0.961	60.429	-0.025	-0.025	0.000	0.000	0.000	0.000
66	C	72	THR	0	-0.030	-0.019	58.756	0.000	0.000	0.000	0.000	0.000	0.000
67	C	73	SER	0	0.003	-0.002	58.725	0.001	0.001	0.000	0.000	0.000	0.000
68	C	74	ARG	1	0.880	0.953	55.000	-0.034	-0.034	0.000	0.000	0.000	0.000
69	C	75	PHE	0	-0.007	0.016	46.449	0.000	0.000	0.000	0.000	0.000	0.000
70	C	76	ALA	0	0.005	-0.021	52.231	0.000	0.000	0.000	0.000	0.000	0.000
71	C	77	GLY	0	0.047	0.020	48.195	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	78	LEU	0	-0.069	-0.054	42.180	0.002	0.002	0.000	0.000	0.000	0.000
73	C	79	LEU	0	0.043	0.051	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	80	THR	0	-0.095	-0.084	42.055	0.003	0.003	0.000	0.000	0.000	0.000
75	C	81	THR	0	0.043	0.003	41.739	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	82	THR	0	0.013	0.000	42.343	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	83	ASP	-1	-0.733	-0.829	44.415	0.034	0.034	0.000	0.000	0.000	0.000
78	C	84	PHE	0	0.008	-0.013	46.748	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	85	ILE	0	0.004	0.000	42.846	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	86	ASN	0	0.021	0.007	47.146	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	87	VAL	0	0.011	0.007	49.625	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	88	ILE	0	-0.010	-0.002	48.177	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	89	GLN	0	0.069	0.051	46.977	0.000	0.000	0.000	0.000	0.000	0.000
84	C	90	TYR	0	0.029	0.029	51.750	-0.002	-0.002	0.000	0.000	0.000	0.000
85	C	91	TYR	0	0.028	0.012	55.011	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	92	PHE	0	-0.018	0.000	52.975	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	93	SER	0	-0.042	-0.017	55.078	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	94	ASN	0	-0.107	-0.063	56.844	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	95	PRO	0	0.060	0.020	59.361	0.001	0.001	0.000	0.000	0.000	0.000
90	C	96	ASP	-1	-0.912	-0.957	61.343	0.010	0.010	0.000	0.000	0.000	0.000
91	C	97	LYS	1	0.911	0.965	61.713	-0.013	-0.013	0.000	0.000	0.000	0.000
92	C	98	PHE	0	0.047	0.032	59.790	0.001	0.001	0.000	0.000	0.000	0.000
93	C	99	GLU	-1	-0.869	-0.932	61.727	0.016	0.016	0.000	0.000	0.000	0.000
94	C	100	LEU	0	-0.094	-0.040	60.718	0.001	0.001	0.000	0.000	0.000	0.000
95	C	101	VAL	0	0.015	-0.011	56.867	0.001	0.001	0.000	0.000	0.000	0.000
96	C	102	ASP	-1	-0.900	-0.945	58.600	0.020	0.020	0.000	0.000	0.000	0.000
97	C	103	LYS	1	0.895	0.937	60.747	-0.016	-0.016	0.000	0.000	0.000	0.000
98	C	104	LEU	0	-0.024	0.017	55.778	0.000	0.000	0.000	0.000	0.000	0.000
99	C	105	GLN	0	-0.031	-0.024	58.342	0.001	0.001	0.000	0.000	0.000	0.000
100	C	106	LEU	0	-0.018	-0.019	52.468	0.000	0.000	0.000	0.000	0.000	0.000
101	C	107	ASP	-1	-0.906	-0.966	55.015	0.026	0.026	0.000	0.000	0.000	0.000
102	C	108	GLY	0	-0.004	0.009	57.283	0.000	0.000	0.000	0.000	0.000	0.000
103	C	109	LEU	0	-0.012	-0.006	51.107	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	110	LYS	1	0.982	0.988	52.882	-0.029	-0.029	0.000	0.000	0.000	0.000
105	C	111	ASP	-1	-0.943	-0.970	54.037	0.020	0.020	0.000	0.000	0.000	0.000
106	C	112	ILE	0	-0.009	-0.016	53.627	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	113	GLU	-1	-0.903	-0.939	48.332	0.029	0.029	0.000	0.000	0.000	0.000
108	C	114	ARG	1	0.878	0.919	52.403	-0.025	-0.025	0.000	0.000	0.000	0.000
109	C	115	ALA	0	-0.141	-0.074	53.982	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	116	LEU	0	-0.056	-0.040	54.595	0.000	0.000	0.000	0.000	0.000	0.000
111	C	117	GLY	0	-0.014	-0.003	51.567	0.000	0.000	0.000	0.000	0.000	0.000
112	C	118	VAL	0	-0.054	-0.027	46.651	0.000	0.000	0.000	0.000	0.000	0.000
113	C	119	ASP	-1	-0.753	-0.842	48.748	0.025	0.025	0.000	0.000	0.000	0.000
114	C	120	GLN	0	-0.089	-0.036	43.670	0.000	0.000	0.000	0.000	0.000	0.000
115	C	121	LEU	0	-0.025	-0.004	46.785	0.001	0.001	0.000	0.000	0.000	0.000
116	C	122	ASP	-1	-0.926	-0.975	42.356	0.048	0.048	0.000	0.000	0.000	0.000
117	C	123	THR	0	-0.077	-0.033	44.559	0.000	0.000	0.000	0.000	0.000	0.000
118	C	124	ALA	0	0.027	0.022	40.645	0.001	0.001	0.000	0.000	0.000	0.000
119	C	125	SER	0	0.009	-0.005	42.372	0.000	0.000	0.000	0.000	0.000	0.000
120	C	126	ILE	0	-0.044	-0.007	37.653	0.001	0.001	0.000	0.000	0.000	0.000
121	C	127	HIS	0	0.093	0.069	41.780	0.003	0.003	0.000	0.000	0.000	0.000
122	C	128	PRO	0	0.017	-0.015	40.818	0.005	0.005	0.000	0.000	0.000	0.000
123	C	129	SER	0	0.034	0.005	39.907	0.004	0.004	0.000	0.000	0.000	0.000
124	C	130	ARG	1	0.912	0.973	38.062	-0.076	-0.076	0.000	0.000	0.000	0.000
125	C	131	PRO	0	0.016	0.006	33.322	0.001	0.001	0.000	0.000	0.000	0.000
126	C	132	LEU	0	0.079	0.020	30.706	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	133	PHE	0	0.000	0.001	26.335	0.000	0.000	0.000	0.000	0.000	0.000
128	C	134	GLU	-1	-0.918	-0.982	30.836	0.086	0.086	0.000	0.000	0.000	0.000
129	C	135	ALA	0	0.015	0.011	34.099	-0.006	-0.006	0.000	0.000	0.000	0.000
130	C	136	CYS	0	-0.064	-0.056	29.729	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	137	LEU	0	0.000	0.010	30.057	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	138	LYS	1	0.945	0.985	32.663	-0.077	-0.077	0.000	0.000	0.000	0.000
133	C	139	MET	0	-0.049	-0.007	32.052	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	140	LEU	0	-0.116	-0.057	28.275	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	141	GLU	-1	-0.901	-0.913	32.550	0.063	0.063	0.000	0.000	0.000	0.000
136	C	142	SER	0	0.047	0.017	35.813	-0.004	-0.004	0.000	0.000	0.000	0.000
137	C	143	ARG	1	0.930	0.981	31.011	-0.050	-0.050	0.000	0.000	0.000	0.000
138	C	144	SER	0	0.012	-0.015	35.933	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	145	GLY	0	-0.058	-0.038	33.962	0.002	0.002	0.000	0.000	0.000	0.000
140	C	146	ARG	1	0.905	0.919	34.651	-0.057	-0.057	0.000	0.000	0.000	0.000
141	C	147	ILE	0	0.003	0.003	36.981	-0.004	-0.004	0.000	0.000	0.000	0.000
142	C	148	PRO	0	0.011	0.016	39.072	0.004	0.004	0.000	0.000	0.000	0.000
143	C	149	LEU	0	-0.030	-0.025	38.607	0.001	0.001	0.000	0.000	0.000	0.000
144	C	150	ILE	0	-0.004	-0.021	42.552	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	151	ASP	-1	-0.852	-0.945	46.030	0.061	0.061	0.000	0.000	0.000	0.000
146	C	152	GLN	0	-0.085	-0.027	48.143	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	153	ASP	-1	-0.864	-0.943	50.931	0.048	0.048	0.000	0.000	0.000	0.000
148	C	154	GLU	-1	-0.922	-0.968	52.626	0.048	0.048	0.000	0.000	0.000	0.000
149	C	155	GLU	-1	-0.939	-0.960	55.866	0.039	0.039	0.000	0.000	0.000	0.000
150	C	156	THR	0	-0.050	-0.011	54.686	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	157	HIS	0	-0.044	-0.020	54.673	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	158	ARG	1	0.820	0.891	55.021	-0.040	-0.040	0.000	0.000	0.000	0.000
153	C	159	GLU	-1	-0.861	-0.936	50.710	0.046	0.046	0.000	0.000	0.000	0.000
154	C	160	ILE	0	0.063	0.033	49.689	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	161	VAL	0	-0.046	-0.017	45.704	0.003	0.003	0.000	0.000	0.000	0.000
156	C	162	VAL	0	0.068	0.043	43.826	0.000	0.000	0.000	0.000	0.000	0.000
157	C	163	SER	0	0.010	0.008	40.510	0.001	0.001	0.000	0.000	0.000	0.000
158	C	164	VAL	0	0.010	0.032	39.570	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	165	LEU	0	-0.023	-0.002	34.328	0.003	0.003	0.000	0.000	0.000	0.000
160	C	166	THR	0	0.019	0.013	34.534	0.000	0.000	0.000	0.000	0.000	0.000
161	C	167	GLN	0	0.079	0.019	29.988	0.004	0.004	0.000	0.000	0.000	0.000
162	C	168	TYR	0	-0.019	-0.006	29.045	0.009	0.009	0.000	0.000	0.000	0.000
163	C	169	ARG	1	0.943	0.980	29.739	-0.096	-0.096	0.000	0.000	0.000	0.000
164	C	170	ILE	0	0.038	0.019	27.801	0.008	0.008	0.000	0.000	0.000	0.000
165	C	171	LEU	0	0.024	-0.001	23.852	0.014	0.014	0.000	0.000	0.000	0.000
166	C	172	LYS	1	0.920	0.963	25.363	-0.098	-0.098	0.000	0.000	0.000	0.000
167	C	173	PHE	0	-0.027	-0.004	27.374	0.006	0.006	0.000	0.000	0.000	0.000
168	C	174	VAL	0	0.078	0.026	22.107	0.010	0.010	0.000	0.000	0.000	0.000
169	C	175	ALA	0	0.021	0.012	21.977	0.023	0.023	0.000	0.000	0.000	0.000
170	C	176	LEU	0	-0.099	-0.039	22.914	0.009	0.009	0.000	0.000	0.000	0.000
171	C	177	ASN	0	-0.060	-0.036	25.485	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	178	CYS	0	-0.012	0.025	21.535	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	179	ARG	1	0.976	0.986	15.760	-0.438	-0.438	0.000	0.000	0.000	0.000
174	C	180	GLU	-1	-0.856	-0.938	16.666	0.423	0.423	0.000	0.000	0.000	0.000
175	C	181	THR	0	0.014	0.003	16.065	0.041	0.041	0.000	0.000	0.000	0.000
176	C	182	HIS	0	-0.038	-0.031	12.513	-0.048	-0.048	0.000	0.000	0.000	0.000
177	C	183	PHE	0	-0.072	-0.051	11.500	0.019	0.019	0.000	0.000	0.000	0.000
178	C	184	LEU	0	0.049	0.040	11.701	0.104	0.104	0.000	0.000	0.000	0.000
179	C	185	LYS	1	0.920	0.942	7.924	-1.447	-1.447	0.000	0.000	0.000	0.000
180	C	186	ILE	0	0.040	0.031	8.923	-0.098	-0.098	0.000	0.000	0.000	0.000
181	C	187	PRO	0	-0.036	-0.007	8.477	0.027	0.027	0.000	0.000	0.000	0.000
182	C	188	ILE	0	0.055	-0.001	11.694	0.004	0.004	0.000	0.000	0.000	0.000
183	C	189	GLY	0	-0.011	0.003	14.871	0.003	0.003	0.000	0.000	0.000	0.000
184	C	190	ASP	-1	-0.916	-0.961	10.656	-0.227	-0.227	0.000	0.000	0.000	0.000
185	C	191	LEU	0	-0.098	-0.031	13.543	0.041	0.041	0.000	0.000	0.000	0.000
186	C	192	ASN	0	0.002	0.017	16.138	-0.015	-0.015	0.000	0.000	0.000	0.000
187	C	193	ILE	0	-0.037	-0.054	18.368	0.010	0.010	0.000	0.000	0.000	0.000
188	C	194	ILE	0	-0.058	-0.019	19.298	0.000	0.000	0.000	0.000	0.000	0.000
189	C	195	THR	0	0.001	0.012	22.542	-0.006	-0.006	0.000	0.000	0.000	0.000
190	C	196	GLN	0	0.018	-0.042	23.012	-0.005	-0.005	0.000	0.000	0.000	0.000
191	C	197	ASP	-1	-0.856	-0.952	27.318	-0.008	-0.008	0.000	0.000	0.000	0.000
192	C	198	ASN	0	-0.050	-0.008	30.570	0.004	0.004	0.000	0.000	0.000	0.000
193	C	199	MET	0	-0.081	0.019	27.991	0.004	0.004	0.000	0.000	0.000	0.000
194	C	200	LYS	1	0.928	0.960	33.409	-0.012	-0.012	0.000	0.000	0.000	0.000
195	C	201	SER	0	0.041	0.023	34.841	0.003	0.003	0.000	0.000	0.000	0.000
196	C	202	CYS	0	-0.055	-0.015	36.830	0.000	0.000	0.000	0.000	0.000	0.000
197	C	203	GLN	0	0.110	0.052	38.768	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	204	MET	0	0.040	0.019	38.900	0.002	0.002	0.000	0.000	0.000	0.000
199	C	205	THR	0	0.037	0.009	42.702	0.002	0.002	0.000	0.000	0.000	0.000
200	C	206	THR	0	-0.014	0.000	43.629	0.000	0.000	0.000	0.000	0.000	0.000
201	C	207	PRO	0	0.057	0.031	45.680	0.002	0.002	0.000	0.000	0.000	0.000
202	C	208	VAL	0	0.064	0.039	45.486	0.001	0.001	0.000	0.000	0.000	0.000
203	C	209	ILE	0	0.035	0.031	46.295	0.001	0.001	0.000	0.000	0.000	0.000
204	C	210	ASP	-1	-0.857	-0.932	46.342	0.007	0.007	0.000	0.000	0.000	0.000
205	C	211	VAL	0	-0.017	-0.011	41.066	0.000	0.000	0.000	0.000	0.000	0.000
206	C	212	ILE	0	-0.020	-0.025	42.729	0.002	0.002	0.000	0.000	0.000	0.000
207	C	213	GLN	0	-0.054	-0.035	44.455	0.002	0.002	0.000	0.000	0.000	0.000
208	C	214	MET	0	-0.063	-0.029	40.654	0.001	0.001	0.000	0.000	0.000	0.000
209	C	215	LEU	0	-0.033	-0.003	38.944	0.001	0.001	0.000	0.000	0.000	0.000
210	C	216	THR	0	-0.047	-0.062	40.743	0.002	0.002	0.000	0.000	0.000	0.000
211	C	217	GLN	0	0.059	0.038	42.126	0.001	0.001	0.000	0.000	0.000	0.000
212	C	218	GLY	0	-0.066	-0.025	38.782	0.001	0.001	0.000	0.000	0.000	0.000
213	C	219	ARG	1	0.891	0.960	37.671	-0.032	-0.032	0.000	0.000	0.000	0.000
214	C	220	VAL	0	-0.042	-0.015	34.027	0.004	0.004	0.000	0.000	0.000	0.000
215	C	221	SER	0	-0.002	-0.016	34.592	0.000	0.000	0.000	0.000	0.000	0.000
216	C	222	SER	0	-0.029	-0.014	33.465	0.002	0.002	0.000	0.000	0.000	0.000
217	C	223	VAL	0	0.001	0.007	35.204	0.000	0.000	0.000	0.000	0.000	0.000
218	C	224	PRO	0	-0.017	0.002	32.482	0.000	0.000	0.000	0.000	0.000	0.000
219	C	225	ILE	0	-0.004	-0.012	34.632	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	226	ILE	0	-0.007	-0.010	33.129	0.000	0.000	0.000	0.000	0.000	0.000
221	C	227	ASP	-1	-0.811	-0.907	35.911	-0.015	-0.015	0.000	0.000	0.000	0.000
222	C	228	GLU	-1	-0.923	-0.985	37.371	-0.016	-0.016	0.000	0.000	0.000	0.000
223	C	229	ASN	0	-0.118	-0.032	34.686	-0.004	-0.004	0.000	0.000	0.000	0.000
224	C	230	GLY	0	0.056	0.004	32.759	0.001	0.001	0.000	0.000	0.000	0.000
225	C	231	TYR	0	-0.067	-0.033	30.763	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	232	LEU	0	-0.036	-0.008	29.097	0.003	0.003	0.000	0.000	0.000	0.000
227	C	233	ILE	0	-0.003	0.003	32.085	0.001	0.001	0.000	0.000	0.000	0.000
228	C	234	ASN	0	0.010	0.009	34.509	0.005	0.005	0.000	0.000	0.000	0.000
229	C	235	VAL	0	-0.059	-0.037	32.271	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	236	TYR	0	0.089	0.047	35.694	0.002	0.002	0.000	0.000	0.000	0.000
231	C	237	GLU	-1	-0.943	-0.993	34.839	0.043	0.043	0.000	0.000	0.000	0.000
232	C	238	ALA	0	0.015	-0.009	37.958	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	239	TYR	0	-0.019	-0.009	38.991	0.000	0.000	0.000	0.000	0.000	0.000
234	C	240	ASP	-1	-0.785	-0.891	39.772	0.029	0.029	0.000	0.000	0.000	0.000
235	C	241	VAL	0	-0.027	-0.016	42.360	-0.002	-0.002	0.000	0.000	0.000	0.000
236	C	242	LEU	0	-0.004	0.000	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	243	GLY	0	0.027	0.007	45.640	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	244	LEU	0	-0.007	0.001	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	245	ILE	0	0.027	-0.024	48.668	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	246	LYS	1	0.933	0.979	50.625	-0.025	-0.025	0.000	0.000	0.000	0.000
241	C	247	GLY	0	-0.033	-0.024	51.831	0.001	0.001	0.000	0.000	0.000	0.000
242	C	248	GLY	0	-0.019	-0.005	54.631	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	249	ILE	0	-0.046	-0.001	52.311	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	250	TYR	0	0.026	0.004	54.846	0.000	0.000	0.000	0.000	0.000	0.000
245	C	251	ASN	0	0.009	0.000	55.036	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	252	ASP	-1	-0.827	-0.931	50.942	0.015	0.015	0.000	0.000	0.000	0.000
247	C	253	LEU	0	-0.059	-0.024	50.758	0.000	0.000	0.000	0.000	0.000	0.000
248	C	254	SER	0	-0.062	-0.036	52.350	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	255	LEU	0	0.001	0.033	49.895	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	256	SER	0	0.004	0.004	47.077	0.000	0.000	0.000	0.000	0.000	0.000
251	C	257	VAL	0	0.002	-0.033	42.251	0.002	0.002	0.000	0.000	0.000	0.000
252	C	258	GLY	0	-0.006	-0.008	43.223	0.002	0.002	0.000	0.000	0.000	0.000
253	C	259	GLU	-1	-0.872	-0.927	44.253	0.008	0.008	0.000	0.000	0.000	0.000
254	C	260	ALA	0	0.002	0.004	45.516	0.001	0.001	0.000	0.000	0.000	0.000
255	C	261	LEU	0	-0.054	-0.046	39.831	0.002	0.002	0.000	0.000	0.000	0.000
256	C	262	MET	0	-0.039	-0.009	43.199	0.001	0.001	0.000	0.000	0.000	0.000
257	C	263	ARG	1	0.869	0.945	45.563	-0.020	-0.020	0.000	0.000	0.000	0.000
258	C	264	ARG	1	0.763	0.893	37.129	-0.026	-0.026	0.000	0.000	0.000	0.000
259	C	265	SER	0	-0.029	-0.055	42.565	-0.002	-0.002	0.000	0.000	0.000	0.000
260	C	266	ASP	-1	-0.857	-0.935	41.670	0.026	0.026	0.000	0.000	0.000	0.000
261	C	267	ASP	-1	-1.000	-0.948	40.135	0.041	0.041	0.000	0.000	0.000	0.000
262	C	268	PHE	0	-0.039	-0.019	35.311	0.003	0.003	0.000	0.000	0.000	0.000
263	C	269	GLU	-1	-0.923	-0.973	31.877	0.064	0.064	0.000	0.000	0.000	0.000
264	C	270	GLY	0	0.009	0.008	33.149	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	271	VAL	0	-0.020	-0.014	29.839	0.004	0.004	0.000	0.000	0.000	0.000
266	C	272	TYR	0	0.000	0.005	25.385	0.002	0.002	0.000	0.000	0.000	0.000
267	C	273	THR	0	-0.021	-0.017	25.152	0.000	0.000	0.000	0.000	0.000	0.000
268	C	274	CYS	0	-0.063	-0.020	19.707	0.007	0.007	0.000	0.000	0.000	0.000
269	C	275	THR	0	0.025	0.020	18.140	-0.018	-0.018	0.000	0.000	0.000	0.000
270	C	276	LYS	1	0.992	0.982	16.853	0.076	0.076	0.000	0.000	0.000	0.000
271	C	277	ASN	0	-0.002	-0.002	12.931	-0.030	-0.030	0.000	0.000	0.000	0.000
272	C	278	ASP	-1	-0.831	-0.901	13.198	0.052	0.052	0.000	0.000	0.000	0.000
273	C	279	LYS	1	0.908	0.984	8.774	-0.070	-0.070	0.000	0.000	0.000	0.000
274	C	280	LEU	0	0.061	0.022	13.846	-0.002	-0.002	0.000	0.000	0.000	0.000
275	C	281	SER	0	-0.021	-0.010	12.944	-0.015	-0.015	0.000	0.000	0.000	0.000
276	C	282	THR	0	0.042	0.020	15.284	-0.003	-0.003	0.000	0.000	0.000	0.000
277	C	283	ILE	0	0.001	0.007	17.174	-0.016	-0.016	0.000	0.000	0.000	0.000
278	C	284	MET	0	0.006	-0.011	18.971	-0.021	-0.021	0.000	0.000	0.000	0.000
279	C	285	ASP	-1	-0.863	-0.930	18.362	0.232	0.232	0.000	0.000	0.000	0.000
280	C	286	ASN	0	-0.086	-0.063	20.822	-0.024	-0.024	0.000	0.000	0.000	0.000
281	C	287	ILE	0	-0.014	0.020	23.150	-0.012	-0.012	0.000	0.000	0.000	0.000
282	C	288	ARG	1	0.791	0.883	20.999	-0.224	-0.224	0.000	0.000	0.000	0.000
283	C	289	LYS	1	0.882	0.936	23.498	-0.128	-0.128	0.000	0.000	0.000	0.000
284	C	290	ALA	0	0.044	0.038	27.560	-0.009	-0.009	0.000	0.000	0.000	0.000
285	C	291	ARG	1	0.947	0.990	29.023	-0.061	-0.061	0.000	0.000	0.000	0.000
286	C	292	VAL	0	0.089	0.063	26.366	-0.005	-0.005	0.000	0.000	0.000	0.000
287	C	293	HIS	0	-0.048	-0.064	29.156	0.005	0.005	0.000	0.000	0.000	0.000
288	C	294	ARG	1	0.881	0.948	27.175	-0.048	-0.048	0.000	0.000	0.000	0.000
289	C	295	PHE	0	0.018	0.019	23.450	0.004	0.004	0.000	0.000	0.000	0.000
290	C	296	PHE	0	0.036	0.006	25.042	-0.001	-0.001	0.000	0.000	0.000	0.000
291	C	297	VAL	0	-0.011	0.002	21.268	0.000	0.000	0.000	0.000	0.000	0.000
292	C	298	VAL	0	0.025	0.031	23.666	-0.005	-0.005	0.000	0.000	0.000	0.000
293	C	299	ASP	-1	-0.843	-0.929	22.495	-0.050	-0.050	0.000	0.000	0.000	0.000
294	C	300	ASP	-1	-0.930	-0.991	20.702	-0.088	-0.088	0.000	0.000	0.000	0.000
295	C	301	VAL	0	-0.073	-0.027	23.055	0.003	0.003	0.000	0.000	0.000	0.000
296	C	302	GLY	0	0.029	0.018	26.030	0.006	0.006	0.000	0.000	0.000	0.000
297	C	303	ARG	1	0.897	0.946	27.076	0.053	0.053	0.000	0.000	0.000	0.000
298	C	304	LEU	0	-0.022	-0.005	26.865	-0.001	-0.001	0.000	0.000	0.000	0.000
299	C	305	VAL	0	-0.088	-0.039	23.318	-0.007	-0.007	0.000	0.000	0.000	0.000
300	C	306	GLY	0	0.072	-0.003	25.539	0.000	0.000	0.000	0.000	0.000	0.000
301	C	307	VAL	0	-0.045	-0.022	25.939	0.003	0.003	0.000	0.000	0.000	0.000
302	C	308	LEU	0	0.017	0.039	20.434	0.003	0.003	0.000	0.000	0.000	0.000
303	C	309	THR	0	-0.039	-0.021	24.359	0.002	0.002	0.000	0.000	0.000	0.000
304	C	310	LEU	0	0.036	0.022	25.306	0.010	0.010	0.000	0.000	0.000	0.000
305	C	311	SER	0	0.053	0.023	26.240	0.011	0.011	0.000	0.000	0.000	0.000
306	C	312	ASP	-1	-0.779	-0.864	23.782	0.071	0.071	0.000	0.000	0.000	0.000
307	C	313	ILE	0	0.002	-0.002	20.962	0.014	0.014	0.000	0.000	0.000	0.000
308	C	314	LEU	0	-0.020	-0.026	22.550	0.019	0.019	0.000	0.000	0.000	0.000
309	C	315	LYS	1	0.990	0.983	24.914	-0.067	-0.067	0.000	0.000	0.000	0.000
310	C	316	TYR	0	0.017	0.030	15.342	0.030	0.030	0.000	0.000	0.000	0.000
311	C	317	ILE	0	-0.023	-0.017	19.265	0.023	0.023	0.000	0.000	0.000	0.000
312	C	318	LEU	0	-0.023	-0.011	21.578	0.017	0.017	0.000	0.000	0.000	0.000
313	C	319	LEU	0	-0.021	-0.009	24.215	0.005	0.005	0.000	0.000	0.000	0.000
314	C	320	GLY	0	-0.012	0.017	19.971	0.003	0.003	0.000	0.000	0.000	0.000
315	C	321	SER	0	-0.005	-0.008	18.115	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:SER)