FMO DATABASE

FMODB ID: 52MYZ

Calculation Name: 1SPI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SPI

Chain ID: B

ChEMBL ID:

UniProt ID: P22418

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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4883629.732835
FMO2-HF: Nuclear repulsion	4755494.596994
FMO2-HF: Total energy	-128135.135841
FMO2-MP2: Total energy	-128506.119956

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:11:LYS)

Summations of interaction energy for fragment #1(B:11:LYS)

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.
-224.267	-234.954	53.995	-19.914	-23.393	-0.153

Interaction energy analysis for fragmet #1(B:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.907 / q_NPA : 0.908

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	13	ARG	1	0.934	0.959	3.813	23.730	24.866	-0.008	-0.369	-0.759	0.001
4	B	14	THR	0	0.044	0.014	3.468	-5.217	-4.830	0.010	-0.278	-0.119	-0.002
5	B	15	ARG	0	0.005	0.039	1.698	-19.252	-34.941	38.067	-9.082	-13.296	-0.031
6	B	16	SER	0	0.028	-0.043	2.200	7.626	8.751	2.856	-1.440	-2.541	-0.006
7	B	17	LYS	1	0.849	0.952	3.519	33.617	33.997	0.018	-0.107	-0.291	-0.001
8	B	18	TYR	0	-0.023	-0.035	6.530	4.789	4.789	0.000	0.000	0.000	0.000
9	B	19	GLU	-1	-0.768	-0.834	1.777	-134.741	-133.792	13.012	-8.251	-5.710	-0.112
10	B	20	ILE	0	-0.026	-0.023	6.719	0.912	0.912	0.000	0.000	0.000	0.000
11	B	21	GLU	-1	-0.916	-0.961	10.283	-18.188	-18.188	0.000	0.000	0.000	0.000
12	B	22	THR	0	-0.041	-0.031	11.833	0.078	0.078	0.000	0.000	0.000	0.000
13	B	23	LEU	0	0.057	0.019	12.681	1.484	1.484	0.000	0.000	0.000	0.000
14	B	24	THR	0	-0.002	-0.014	15.540	0.474	0.474	0.000	0.000	0.000	0.000
15	B	25	GLY	0	0.053	0.057	16.212	0.866	0.866	0.000	0.000	0.000	0.000
16	B	26	TRP	0	0.040	-0.009	16.376	1.602	1.602	0.000	0.000	0.000	0.000
17	B	27	LEU	0	-0.047	-0.021	18.805	0.998	0.998	0.000	0.000	0.000	0.000
18	B	28	LEU	0	0.014	0.011	20.587	0.878	0.878	0.000	0.000	0.000	0.000
19	B	29	LYS	1	0.841	0.940	18.382	17.189	17.189	0.000	0.000	0.000	0.000
20	B	30	GLN	0	0.012	0.000	22.651	0.562	0.562	0.000	0.000	0.000	0.000
21	B	31	PRO	0	0.001	0.015	24.691	0.452	0.452	0.000	0.000	0.000	0.000
22	B	32	MET	0	-0.051	-0.016	23.316	0.521	0.521	0.000	0.000	0.000	0.000
23	B	33	ALA	0	-0.070	-0.045	25.738	0.315	0.315	0.000	0.000	0.000	0.000
24	B	34	GLY	0	-0.036	-0.029	27.622	0.175	0.175	0.000	0.000	0.000	0.000
25	B	35	VAL	0	-0.065	-0.028	30.180	0.131	0.131	0.000	0.000	0.000	0.000
26	B	36	ILE	0	0.027	0.024	26.652	0.129	0.129	0.000	0.000	0.000	0.000
27	B	37	ASP	-1	-0.742	-0.850	30.510	-9.589	-9.589	0.000	0.000	0.000	0.000
28	B	38	ALA	0	0.004	-0.017	29.292	-0.263	-0.263	0.000	0.000	0.000	0.000
29	B	39	GLH	0	0.035	0.035	28.891	-0.370	-0.370	0.000	0.000	0.000	0.000
30	B	40	LEU	0	0.004	-0.018	27.511	-0.346	-0.346	0.000	0.000	0.000	0.000
31	B	41	THR	0	0.019	-0.015	23.297	-0.275	-0.275	0.000	0.000	0.000	0.000
32	B	42	ILE	0	0.011	0.034	24.340	-0.631	-0.631	0.000	0.000	0.000	0.000
33	B	43	VAL	0	0.105	0.047	25.156	-0.515	-0.515	0.000	0.000	0.000	0.000
34	B	44	LEU	0	-0.090	-0.038	22.569	-0.286	-0.286	0.000	0.000	0.000	0.000
35	B	45	SER	0	-0.015	-0.034	21.058	-1.084	-1.084	0.000	0.000	0.000	0.000
36	B	46	SER	0	-0.021	-0.023	21.357	-0.822	-0.822	0.000	0.000	0.000	0.000
37	B	47	ILE	0	0.053	0.035	21.964	-0.072	-0.072	0.000	0.000	0.000	0.000
38	B	48	SER	0	-0.073	-0.038	17.307	-0.686	-0.686	0.000	0.000	0.000	0.000
39	B	49	LEU	0	-0.028	-0.024	17.758	-0.958	-0.958	0.000	0.000	0.000	0.000
40	B	50	ALA	0	0.085	0.024	19.561	-0.352	-0.352	0.000	0.000	0.000	0.000
41	B	51	CYS	0	0.007	0.010	19.294	0.352	0.352	0.000	0.000	0.000	0.000
42	B	52	LYS	1	0.843	0.912	13.612	21.585	21.585	0.000	0.000	0.000	0.000
43	B	53	GLN	0	-0.051	-0.017	17.331	0.110	0.110	0.000	0.000	0.000	0.000
44	B	54	ILE	0	0.059	0.036	20.115	-0.128	-0.128	0.000	0.000	0.000	0.000
45	B	55	ALA	0	0.025	0.022	16.533	0.059	0.059	0.000	0.000	0.000	0.000
46	B	56	SER	0	-0.040	-0.037	15.775	-0.414	-0.414	0.000	0.000	0.000	0.000
47	B	57	LEU	0	-0.010	0.018	18.058	0.365	0.365	0.000	0.000	0.000	0.000
48	B	58	VAL	0	-0.022	-0.016	20.420	0.502	0.502	0.000	0.000	0.000	0.000
49	B	59	GLN	0	-0.118	-0.060	13.597	0.197	0.197	0.000	0.000	0.000	0.000
50	B	60	ARG	1	0.840	0.930	19.085	12.738	12.738	0.000	0.000	0.000	0.000
51	B	61	ALA	0	0.015	0.018	19.776	-0.396	-0.396	0.000	0.000	0.000	0.000
52	B	82	LYS	1	0.958	0.973	31.660	8.973	8.973	0.000	0.000	0.000	0.000
53	B	83	LEU	0	0.002	-0.025	25.317	-0.278	-0.278	0.000	0.000	0.000	0.000
54	B	84	ASP	-1	-0.859	-0.944	28.912	-10.401	-10.401	0.000	0.000	0.000	0.000
55	B	85	VAL	0	0.069	0.036	30.759	-0.105	-0.105	0.000	0.000	0.000	0.000
56	B	86	VAL	0	0.007	0.029	27.357	-0.055	-0.055	0.000	0.000	0.000	0.000
57	B	87	SER	0	0.011	-0.026	26.164	-0.398	-0.398	0.000	0.000	0.000	0.000
58	B	88	ASN	0	-0.053	-0.011	27.145	-0.390	-0.390	0.000	0.000	0.000	0.000
59	B	89	GLU	-1	-0.881	-0.970	29.933	-9.719	-9.719	0.000	0.000	0.000	0.000
60	B	90	VAL	0	-0.064	-0.001	23.865	-0.136	-0.136	0.000	0.000	0.000	0.000
61	B	91	PHE	0	-0.004	-0.040	26.395	0.042	0.042	0.000	0.000	0.000	0.000
62	B	92	SER	0	0.062	0.060	27.440	0.055	0.055	0.000	0.000	0.000	0.000
63	B	93	SER	0	0.054	0.038	28.915	-0.139	-0.139	0.000	0.000	0.000	0.000
64	B	94	CYS	0	-0.146	-0.065	24.206	-0.220	-0.220	0.000	0.000	0.000	0.000
65	B	95	LEU	0	-0.020	-0.013	26.546	-0.457	-0.457	0.000	0.000	0.000	0.000
66	B	96	ARG	1	0.812	0.854	29.291	8.828	8.828	0.000	0.000	0.000	0.000
67	B	97	SER	0	-0.084	-0.019	29.413	0.155	0.155	0.000	0.000	0.000	0.000
68	B	98	SER	0	0.001	-0.016	28.595	0.029	0.029	0.000	0.000	0.000	0.000
69	B	99	GLY	0	0.106	0.065	30.504	0.308	0.308	0.000	0.000	0.000	0.000
70	B	100	ARG	1	0.724	0.941	27.480	10.676	10.676	0.000	0.000	0.000	0.000
71	B	101	THR	0	-0.022	-0.055	30.857	0.109	0.109	0.000	0.000	0.000	0.000
72	B	102	GLY	0	0.078	0.030	33.543	0.211	0.211	0.000	0.000	0.000	0.000
73	B	103	ILE	0	-0.011	0.008	35.891	0.093	0.093	0.000	0.000	0.000	0.000
74	B	104	ILE	0	-0.079	-0.039	31.467	-0.362	-0.362	0.000	0.000	0.000	0.000
75	B	105	ALA	0	0.048	0.026	33.339	0.236	0.236	0.000	0.000	0.000	0.000
76	B	106	SER	0	-0.042	-0.056	32.897	-0.283	-0.283	0.000	0.000	0.000	0.000
77	B	107	GLU	-1	-0.985	-0.980	32.828	-9.546	-9.546	0.000	0.000	0.000	0.000
78	B	108	GLU	-1	-0.883	-0.963	34.496	-9.098	-9.098	0.000	0.000	0.000	0.000
79	B	109	GLU	-1	-0.829	-0.908	35.938	-8.764	-8.764	0.000	0.000	0.000	0.000
80	B	110	ASP	-1	-1.034	-1.001	38.836	-7.496	-7.496	0.000	0.000	0.000	0.000
81	B	111	VAL	0	0.041	0.003	40.982	0.196	0.196	0.000	0.000	0.000	0.000
82	B	112	PRO	0	-0.098	-0.051	38.524	-0.146	-0.146	0.000	0.000	0.000	0.000
83	B	113	VAL	0	0.071	0.049	35.650	0.162	0.162	0.000	0.000	0.000	0.000
84	B	114	ALA	0	0.044	0.012	37.357	-0.244	-0.244	0.000	0.000	0.000	0.000
85	B	115	VAL	0	-0.093	-0.033	34.668	0.116	0.116	0.000	0.000	0.000	0.000
86	B	116	GLU	-1	-0.794	-0.882	38.053	-8.390	-8.390	0.000	0.000	0.000	0.000
87	B	117	GLU	-1	-0.895	-0.952	40.159	-7.266	-7.266	0.000	0.000	0.000	0.000
88	B	118	SER	0	0.034	0.012	41.256	-0.046	-0.046	0.000	0.000	0.000	0.000
89	B	119	TYR	0	-0.087	-0.037	36.579	-0.051	-0.051	0.000	0.000	0.000	0.000
90	B	120	SER	0	-0.104	-0.065	35.942	-0.399	-0.399	0.000	0.000	0.000	0.000
91	B	121	GLY	0	0.038	0.027	37.951	0.206	0.206	0.000	0.000	0.000	0.000
92	B	122	ASN	0	0.009	0.023	37.309	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	123	TYR	0	-0.049	-0.060	33.261	-0.415	-0.415	0.000	0.000	0.000	0.000
94	B	124	ILE	0	0.090	0.061	34.790	0.100	0.100	0.000	0.000	0.000	0.000
95	B	125	VAL	0	-0.081	-0.039	28.614	-0.142	-0.142	0.000	0.000	0.000	0.000
96	B	126	VAL	0	0.000	0.016	31.060	-0.226	-0.226	0.000	0.000	0.000	0.000
97	B	127	PHE	0	-0.002	-0.024	24.621	-0.590	-0.590	0.000	0.000	0.000	0.000
98	B	128	ASP	-1	-0.742	-0.874	29.317	-9.736	-9.736	0.000	0.000	0.000	0.000
99	B	129	PRO	0	0.015	0.013	27.776	-0.595	-0.595	0.000	0.000	0.000	0.000
100	B	130	LEU	0	-0.040	-0.008	25.215	-0.710	-0.710	0.000	0.000	0.000	0.000
101	B	131	ASP	-1	-0.739	-0.873	26.791	-11.468	-11.468	0.000	0.000	0.000	0.000
102	B	132	GLY	0	-0.033	-0.025	27.883	-0.282	-0.282	0.000	0.000	0.000	0.000
103	B	133	SER	0	0.068	0.018	29.238	-0.181	-0.181	0.000	0.000	0.000	0.000
104	B	134	SER	0	0.034	0.036	30.752	0.139	0.139	0.000	0.000	0.000	0.000
105	B	135	ASN	0	-0.079	-0.030	27.924	-0.247	-0.247	0.000	0.000	0.000	0.000
106	B	136	ILE	0	0.080	0.028	26.049	-0.506	-0.506	0.000	0.000	0.000	0.000
107	B	137	ASP	-1	-0.915	-0.953	26.438	-10.555	-10.555	0.000	0.000	0.000	0.000
108	B	138	ALA	0	-0.111	-0.046	27.134	0.034	0.034	0.000	0.000	0.000	0.000
109	B	139	ALA	0	-0.033	-0.015	22.815	-0.350	-0.350	0.000	0.000	0.000	0.000
110	B	140	VAL	0	-0.018	-0.003	21.033	-0.326	-0.326	0.000	0.000	0.000	0.000
111	B	141	SER	0	-0.046	-0.061	20.141	-0.716	-0.716	0.000	0.000	0.000	0.000
112	B	142	THR	0	0.019	0.016	21.887	0.489	0.489	0.000	0.000	0.000	0.000
113	B	143	GLY	0	-0.011	-0.015	22.209	-0.712	-0.712	0.000	0.000	0.000	0.000
114	B	144	SER	0	0.022	0.046	22.856	0.273	0.273	0.000	0.000	0.000	0.000
115	B	145	ILE	0	-0.033	-0.036	23.938	-0.621	-0.621	0.000	0.000	0.000	0.000
116	B	146	PHE	0	0.020	0.022	22.700	0.159	0.159	0.000	0.000	0.000	0.000
117	B	147	GLY	0	0.012	-0.005	28.126	-0.140	-0.140	0.000	0.000	0.000	0.000
118	B	148	ILE	0	-0.051	-0.010	27.326	0.147	0.147	0.000	0.000	0.000	0.000
119	B	149	TYR	0	0.037	0.002	31.276	0.046	0.046	0.000	0.000	0.000	0.000
120	B	150	SER	0	-0.005	-0.009	35.044	-0.045	-0.045	0.000	0.000	0.000	0.000
121	B	151	PRO	0	-0.035	0.010	36.819	0.076	0.076	0.000	0.000	0.000	0.000
122	B	152	ASN	0	0.000	-0.003	40.257	0.038	0.038	0.000	0.000	0.000	0.000
123	B	153	ASP	-1	-0.905	-0.950	43.150	-6.797	-6.797	0.000	0.000	0.000	0.000
124	B	154	GLU	-1	-0.978	-0.999	42.534	-7.739	-7.739	0.000	0.000	0.000	0.000
125	B	155	CYS	0	-0.043	-0.006	44.832	0.111	0.111	0.000	0.000	0.000	0.000
126	B	156	ILE	0	0.008	-0.006	45.646	-0.127	-0.127	0.000	0.000	0.000	0.000
127	B	157	VAL	0	-0.016	-0.029	43.564	-0.144	-0.144	0.000	0.000	0.000	0.000
128	B	158	ASP	-1	-0.937	-0.942	46.147	-6.364	-6.364	0.000	0.000	0.000	0.000
129	B	159	SER	0	-0.077	-0.045	48.086	0.053	0.053	0.000	0.000	0.000	0.000
130	B	160	ASP	-1	-0.883	-0.943	47.517	-6.984	-6.984	0.000	0.000	0.000	0.000
131	B	161	HIS	0	-0.163	-0.079	50.624	0.114	0.114	0.000	0.000	0.000	0.000
132	B	162	ASP	-1	-0.862	-0.931	52.287	-6.225	-6.225	0.000	0.000	0.000	0.000
133	B	163	ASP	-1	-1.005	-1.009	54.970	-5.538	-5.538	0.000	0.000	0.000	0.000
134	B	164	GLU	-1	-0.889	-0.925	57.343	-5.143	-5.143	0.000	0.000	0.000	0.000
135	B	165	SER	0	-0.094	-0.050	60.705	0.051	0.051	0.000	0.000	0.000	0.000
136	B	166	GLN	0	-0.039	-0.041	62.277	0.110	0.110	0.000	0.000	0.000	0.000
137	B	167	LEU	0	-0.041	0.001	62.239	-0.046	-0.046	0.000	0.000	0.000	0.000
138	B	168	SER	0	-0.011	-0.017	60.557	-0.060	-0.060	0.000	0.000	0.000	0.000
139	B	169	ALA	0	-0.023	-0.022	60.068	0.098	0.098	0.000	0.000	0.000	0.000
140	B	170	GLU	-1	-0.923	-0.958	53.379	-6.101	-6.101	0.000	0.000	0.000	0.000
141	B	171	GLU	-1	-0.980	-0.973	57.544	-5.385	-5.385	0.000	0.000	0.000	0.000
142	B	172	GLN	0	0.059	0.033	51.595	-0.104	-0.104	0.000	0.000	0.000	0.000
143	B	173	ARG	1	0.893	0.945	48.410	6.643	6.643	0.000	0.000	0.000	0.000
144	B	174	CYS	0	0.014	0.004	47.122	-0.091	-0.091	0.000	0.000	0.000	0.000
145	B	175	VAL	0	0.044	0.035	42.730	0.035	0.035	0.000	0.000	0.000	0.000
146	B	176	VAL	0	0.045	-0.007	43.004	-0.104	-0.104	0.000	0.000	0.000	0.000
147	B	177	ASN	0	0.058	0.024	41.971	-0.145	-0.145	0.000	0.000	0.000	0.000
148	B	178	VAL	0	0.009	0.037	38.363	-0.121	-0.121	0.000	0.000	0.000	0.000
149	B	179	CYS	0	-0.113	-0.090	40.786	0.090	0.090	0.000	0.000	0.000	0.000
150	B	180	GLN	0	0.032	0.016	40.519	-0.054	-0.054	0.000	0.000	0.000	0.000
151	B	181	PRO	0	0.024	0.018	37.048	-0.187	-0.187	0.000	0.000	0.000	0.000
152	B	182	GLY	0	-0.023	-0.018	36.477	0.170	0.170	0.000	0.000	0.000	0.000
153	B	183	ASP	-1	-0.918	-0.951	37.380	-7.786	-7.786	0.000	0.000	0.000	0.000
154	B	184	ASN	0	-0.038	-0.040	37.666	-0.084	-0.084	0.000	0.000	0.000	0.000
155	B	185	LEU	0	-0.080	-0.023	31.475	-0.232	-0.232	0.000	0.000	0.000	0.000
156	B	186	LEU	0	0.010	0.032	31.445	-0.144	-0.144	0.000	0.000	0.000	0.000
157	B	187	ALA	0	-0.059	-0.053	26.608	-0.313	-0.313	0.000	0.000	0.000	0.000
158	B	188	ALA	0	-0.009	-0.001	26.560	0.287	0.287	0.000	0.000	0.000	0.000
159	B	189	GLY	0	0.019	-0.011	23.396	-0.397	-0.397	0.000	0.000	0.000	0.000
160	B	190	TYR	0	0.020	0.034	20.634	0.128	0.128	0.000	0.000	0.000	0.000
161	B	191	CYS	0	-0.080	-0.022	18.452	-1.132	-1.132	0.000	0.000	0.000	0.000
162	B	192	MET	0	-0.001	0.001	16.122	0.890	0.890	0.000	0.000	0.000	0.000
163	B	193	TYR	0	0.007	-0.014	17.299	-1.723	-1.723	0.000	0.000	0.000	0.000
164	B	194	SER	0	0.082	0.034	16.493	1.107	1.107	0.000	0.000	0.000	0.000
165	B	195	SER	0	-0.085	-0.038	12.273	0.032	0.032	0.000	0.000	0.000	0.000
166	B	196	SER	0	-0.064	-0.024	11.431	-1.831	-1.831	0.000	0.000	0.000	0.000
167	B	197	VAL	0	0.063	0.024	12.282	1.502	1.502	0.000	0.000	0.000	0.000
168	B	198	ILE	0	-0.066	-0.027	12.816	-0.406	-0.406	0.000	0.000	0.000	0.000
169	B	199	PHE	0	0.127	0.048	14.822	1.265	1.265	0.000	0.000	0.000	0.000
170	B	200	VAL	0	-0.053	-0.049	16.684	-0.805	-0.805	0.000	0.000	0.000	0.000
171	B	201	LEU	0	-0.005	0.011	19.230	0.593	0.593	0.000	0.000	0.000	0.000
172	B	202	THR	0	-0.011	-0.027	21.816	-0.187	-0.187	0.000	0.000	0.000	0.000
173	B	203	ILE	0	0.032	0.013	24.563	0.089	0.089	0.000	0.000	0.000	0.000
174	B	204	GLY	0	0.108	0.069	27.142	0.343	0.343	0.000	0.000	0.000	0.000
175	B	205	LYS	1	0.887	0.943	26.658	11.096	11.096	0.000	0.000	0.000	0.000
176	B	206	GLY	0	-0.019	-0.008	24.860	-0.477	-0.477	0.000	0.000	0.000	0.000
177	B	207	VAL	0	0.041	0.047	22.192	-0.066	-0.066	0.000	0.000	0.000	0.000
178	B	208	TYR	0	-0.051	-0.027	18.211	0.007	0.007	0.000	0.000	0.000	0.000
179	B	209	ALA	0	-0.003	-0.003	15.970	0.275	0.275	0.000	0.000	0.000	0.000
180	B	210	PHE	0	0.011	-0.002	13.099	-0.983	-0.983	0.000	0.000	0.000	0.000
181	B	211	THR	0	0.021	-0.004	8.873	1.647	1.647	0.000	0.000	0.000	0.000
182	B	212	LEU	0	-0.026	-0.001	9.771	-1.528	-1.528	0.000	0.000	0.000	0.000
183	B	213	ASP	-1	-0.902	-0.962	4.175	-67.759	-67.559	-0.001	-0.057	-0.141	0.000
184	B	214	PRO	0	-0.028	-0.022	6.112	2.567	2.567	0.000	0.000	0.000	0.000
185	B	215	MET	0	0.003	-0.004	4.986	3.905	3.905	0.000	0.000	0.000	0.000
186	B	216	TYR	0	-0.012	0.005	2.751	6.604	7.429	0.041	-0.330	-0.536	-0.002
187	B	217	GLY	0	0.035	0.014	8.294	0.398	0.398	0.000	0.000	0.000	0.000
188	B	218	GLU	-1	-0.825	-0.878	8.969	-22.057	-22.057	0.000	0.000	0.000	0.000
189	B	219	PHE	0	-0.051	-0.030	9.452	-2.614	-2.614	0.000	0.000	0.000	0.000
190	B	220	VAL	0	0.041	0.025	6.763	1.358	1.358	0.000	0.000	0.000	0.000
191	B	221	LEU	0	0.001	0.016	9.829	0.353	0.353	0.000	0.000	0.000	0.000
192	B	222	THR	0	-0.061	-0.017	10.012	-1.873	-1.873	0.000	0.000	0.000	0.000
193	B	223	SER	0	-0.043	-0.021	11.741	0.631	0.631	0.000	0.000	0.000	0.000
194	B	224	GLU	-1	-0.792	-0.915	15.231	-17.634	-17.634	0.000	0.000	0.000	0.000
195	B	225	LYS	1	0.923	0.960	18.214	12.620	12.620	0.000	0.000	0.000	0.000
196	B	226	ILE	0	0.004	0.013	17.814	0.386	0.386	0.000	0.000	0.000	0.000
197	B	227	GLN	0	0.035	-0.012	21.541	0.955	0.955	0.000	0.000	0.000	0.000
198	B	228	ILE	0	-0.047	0.005	24.159	-0.140	-0.140	0.000	0.000	0.000	0.000
199	B	229	PRO	0	-0.075	-0.058	23.712	0.501	0.501	0.000	0.000	0.000	0.000
200	B	230	LYS	1	0.896	0.951	26.569	10.930	10.930	0.000	0.000	0.000	0.000
201	B	231	ALA	0	0.095	0.081	29.259	0.206	0.206	0.000	0.000	0.000	0.000
202	B	232	GLY	0	-0.041	-0.023	27.931	-0.109	-0.109	0.000	0.000	0.000	0.000
203	B	233	LYS	1	0.965	0.982	24.661	11.445	11.445	0.000	0.000	0.000	0.000
204	B	234	ILE	0	-0.042	-0.037	25.160	-0.021	-0.021	0.000	0.000	0.000	0.000
205	B	235	TYR	0	0.019	-0.005	28.639	-0.084	-0.084	0.000	0.000	0.000	0.000
206	B	236	SER	0	-0.033	-0.045	27.987	-0.140	-0.140	0.000	0.000	0.000	0.000
207	B	237	PHE	0	0.048	0.026	30.768	0.028	0.028	0.000	0.000	0.000	0.000
208	B	238	ASN	0	0.031	0.017	33.862	-0.076	-0.076	0.000	0.000	0.000	0.000
209	B	239	GLU	-1	-0.791	-0.903	35.260	-8.098	-8.098	0.000	0.000	0.000	0.000
210	B	240	GLY	0	0.011	0.012	37.066	0.227	0.227	0.000	0.000	0.000	0.000
211	B	241	ASN	0	-0.087	-0.053	38.902	0.272	0.272	0.000	0.000	0.000	0.000
212	B	242	TYR	0	0.052	0.035	41.056	0.080	0.080	0.000	0.000	0.000	0.000
213	B	243	LYS	1	0.910	0.959	42.493	6.513	6.513	0.000	0.000	0.000	0.000
214	B	244	MET	0	-0.080	-0.052	44.648	0.105	0.105	0.000	0.000	0.000	0.000
215	B	245	TRP	0	0.061	0.033	38.043	-0.015	-0.015	0.000	0.000	0.000	0.000
216	B	246	PRO	0	0.022	0.015	44.903	0.165	0.165	0.000	0.000	0.000	0.000
217	B	247	ASP	-1	-0.799	-0.901	46.684	-6.370	-6.370	0.000	0.000	0.000	0.000
218	B	248	LYS	1	0.809	0.895	47.634	6.528	6.528	0.000	0.000	0.000	0.000
219	B	249	LEU	0	0.033	0.025	40.693	-0.060	-0.060	0.000	0.000	0.000	0.000
220	B	250	LYS	1	0.852	0.897	43.262	6.318	6.318	0.000	0.000	0.000	0.000
221	B	251	LYS	1	0.969	1.003	44.315	6.334	6.334	0.000	0.000	0.000	0.000
222	B	252	TYR	0	0.085	0.031	36.739	-0.098	-0.098	0.000	0.000	0.000	0.000
223	B	253	MET	0	-0.084	-0.043	36.977	-0.094	-0.094	0.000	0.000	0.000	0.000
224	B	254	ASP	-1	-0.807	-0.895	39.805	-7.126	-7.126	0.000	0.000	0.000	0.000
225	B	255	ASP	-1	-0.836	-0.868	41.628	-6.961	-6.961	0.000	0.000	0.000	0.000
226	B	256	LEU	0	-0.087	-0.045	35.587	-0.181	-0.181	0.000	0.000	0.000	0.000
227	B	257	LYS	1	0.824	0.916	36.867	7.534	7.534	0.000	0.000	0.000	0.000
228	B	258	GLU	-1	-0.956	-1.003	38.762	-7.288	-7.288	0.000	0.000	0.000	0.000
229	B	259	PRO	0	-0.067	-0.024	37.749	0.087	0.087	0.000	0.000	0.000	0.000
230	B	260	GLY	0	0.078	0.040	40.471	0.156	0.156	0.000	0.000	0.000	0.000
231	B	261	GLU	-1	-0.963	-0.983	39.882	-7.461	-7.461	0.000	0.000	0.000	0.000
232	B	262	SER	0	-0.036	0.010	40.284	0.063	0.063	0.000	0.000	0.000	0.000
233	B	263	GLN	0	0.001	-0.029	35.883	-0.051	-0.051	0.000	0.000	0.000	0.000
234	B	264	LYS	1	0.846	0.942	28.006	9.732	9.732	0.000	0.000	0.000	0.000
235	B	265	PRO	0	0.071	0.028	32.085	0.016	0.016	0.000	0.000	0.000	0.000
236	B	266	TYR	0	0.048	0.021	31.857	-0.273	-0.273	0.000	0.000	0.000	0.000
237	B	267	SER	0	-0.091	-0.026	28.016	-0.102	-0.102	0.000	0.000	0.000	0.000
238	B	268	SER	0	0.030	0.016	29.591	-0.147	-0.147	0.000	0.000	0.000	0.000
239	B	269	ARG	1	0.859	0.908	23.623	11.130	11.130	0.000	0.000	0.000	0.000
240	B	270	TYR	0	0.024	0.045	27.674	-0.015	-0.015	0.000	0.000	0.000	0.000
241	B	271	ILE	0	-0.074	-0.036	22.035	-0.034	-0.034	0.000	0.000	0.000	0.000
242	B	272	GLY	0	0.010	-0.003	26.176	0.120	0.120	0.000	0.000	0.000	0.000
243	B	273	SER	0	-0.018	-0.003	25.543	0.028	0.028	0.000	0.000	0.000	0.000
244	B	274	LEU	0	0.025	0.022	26.277	-0.285	-0.285	0.000	0.000	0.000	0.000
245	B	275	VAL	0	0.051	0.033	22.197	-0.258	-0.258	0.000	0.000	0.000	0.000
246	B	276	GLY	0	0.063	0.044	21.679	-0.639	-0.639	0.000	0.000	0.000	0.000
247	B	277	ASP	-1	-0.827	-0.925	22.484	-11.763	-11.763	0.000	0.000	0.000	0.000
248	B	278	PHE	0	0.075	0.025	24.579	-0.198	-0.198	0.000	0.000	0.000	0.000
249	B	279	HIS	1	0.880	0.966	16.206	16.787	16.787	0.000	0.000	0.000	0.000
250	B	280	ARG	1	0.912	0.939	20.683	12.809	12.809	0.000	0.000	0.000	0.000
251	B	281	THR	0	-0.047	-0.030	21.672	0.264	0.264	0.000	0.000	0.000	0.000
252	B	282	LEU	0	-0.032	-0.025	21.656	0.069	0.069	0.000	0.000	0.000	0.000
253	B	283	LEU	0	-0.007	-0.012	16.662	-0.215	-0.215	0.000	0.000	0.000	0.000
254	B	284	TYR	0	-0.080	-0.038	18.876	0.088	0.088	0.000	0.000	0.000	0.000
255	B	285	GLY	0	-0.022	-0.005	22.390	0.358	0.358	0.000	0.000	0.000	0.000
256	B	286	GLY	0	-0.045	-0.038	26.056	-0.089	-0.089	0.000	0.000	0.000	0.000
257	B	287	ILE	0	-0.006	0.021	29.128	0.096	0.096	0.000	0.000	0.000	0.000
258	B	288	TYR	0	0.050	0.010	29.159	-0.091	-0.091	0.000	0.000	0.000	0.000
259	B	289	GLY	0	0.072	0.018	31.683	0.081	0.081	0.000	0.000	0.000	0.000
260	B	290	TYR	0	-0.034	0.006	34.577	0.175	0.175	0.000	0.000	0.000	0.000
261	B	291	PRO	0	0.014	0.020	36.436	0.028	0.028	0.000	0.000	0.000	0.000
262	B	292	ARG	1	0.835	0.914	39.887	7.166	7.166	0.000	0.000	0.000	0.000
263	B	293	ASP	-1	-0.791	-0.879	43.297	-7.054	-7.054	0.000	0.000	0.000	0.000
264	B	294	ALA	0	-0.055	-0.024	45.392	0.053	0.053	0.000	0.000	0.000	0.000
265	B	295	LYS	1	0.892	0.915	44.575	7.091	7.091	0.000	0.000	0.000	0.000
266	B	296	SER	0	-0.059	-0.019	42.973	-0.008	-0.008	0.000	0.000	0.000	0.000
267	B	297	LYS	1	0.864	0.927	44.828	6.638	6.638	0.000	0.000	0.000	0.000
268	B	298	ASN	0	0.065	0.007	45.189	0.044	0.044	0.000	0.000	0.000	0.000
269	B	299	GLY	0	0.056	0.032	41.017	-0.071	-0.071	0.000	0.000	0.000	0.000
270	B	300	LYS	1	0.953	0.959	35.491	9.026	9.026	0.000	0.000	0.000	0.000
271	B	301	LEU	0	-0.010	0.011	33.087	0.074	0.074	0.000	0.000	0.000	0.000
272	B	302	ARG	1	0.828	0.893	34.095	9.297	9.297	0.000	0.000	0.000	0.000
273	B	303	LEU	0	-0.010	-0.009	36.656	-0.215	-0.215	0.000	0.000	0.000	0.000
274	B	304	LEU	0	0.036	0.028	36.792	-0.134	-0.134	0.000	0.000	0.000	0.000
275	B	305	TYR	0	0.025	-0.013	34.007	-0.242	-0.242	0.000	0.000	0.000	0.000
276	B	306	GLU	-1	-0.823	-0.892	31.592	-9.755	-9.755	0.000	0.000	0.000	0.000
277	B	307	CYS	0	-0.067	-0.020	31.983	-0.196	-0.196	0.000	0.000	0.000	0.000
278	B	308	ALA	0	0.051	0.038	33.381	-0.147	-0.147	0.000	0.000	0.000	0.000
279	B	309	PRO	0	0.012	0.017	29.120	-0.147	-0.147	0.000	0.000	0.000	0.000
280	B	310	MET	0	0.004	-0.009	26.079	-0.589	-0.589	0.000	0.000	0.000	0.000
281	B	311	SER	0	-0.029	-0.024	29.481	-0.083	-0.083	0.000	0.000	0.000	0.000
282	B	312	PHE	0	0.024	0.005	30.384	-0.074	-0.074	0.000	0.000	0.000	0.000
283	B	313	ILE	0	0.015	0.022	24.645	-0.294	-0.294	0.000	0.000	0.000	0.000
284	B	314	VAL	0	0.000	0.001	27.558	-0.172	-0.172	0.000	0.000	0.000	0.000
285	B	315	GLU	-1	-0.794	-0.876	28.761	-8.919	-8.919	0.000	0.000	0.000	0.000
286	B	316	GLN	0	-0.109	-0.040	27.501	0.339	0.339	0.000	0.000	0.000	0.000
287	B	317	ALA	0	-0.023	-0.013	25.136	-0.362	-0.362	0.000	0.000	0.000	0.000
288	B	318	GLY	0	-0.057	-0.034	26.872	-0.239	-0.239	0.000	0.000	0.000	0.000
289	B	319	GLY	0	-0.003	0.015	29.666	0.333	0.333	0.000	0.000	0.000	0.000
290	B	320	LYS	1	0.891	0.924	31.694	8.980	8.980	0.000	0.000	0.000	0.000
291	B	321	GLY	0	0.081	0.039	33.553	-0.195	-0.195	0.000	0.000	0.000	0.000
292	B	322	SER	0	0.030	0.001	35.012	0.151	0.151	0.000	0.000	0.000	0.000
293	B	323	ASP	-1	-0.785	-0.877	38.469	-7.498	-7.498	0.000	0.000	0.000	0.000
294	B	324	GLY	0	-0.035	-0.009	40.533	0.190	0.190	0.000	0.000	0.000	0.000
295	B	325	HIS	0	-0.025	-0.007	42.128	0.100	0.100	0.000	0.000	0.000	0.000
296	B	326	GLN	0	-0.040	-0.014	43.550	0.084	0.084	0.000	0.000	0.000	0.000
297	B	327	ARG	1	0.858	0.903	37.231	8.160	8.160	0.000	0.000	0.000	0.000
298	B	328	ILE	0	0.007	-0.035	36.208	0.087	0.087	0.000	0.000	0.000	0.000
299	B	329	LEU	0	-0.088	-0.026	34.554	-0.052	-0.052	0.000	0.000	0.000	0.000
300	B	330	ASP	-1	-0.831	-0.890	39.042	-7.611	-7.611	0.000	0.000	0.000	0.000
301	B	331	ILE	0	-0.077	-0.042	41.533	0.176	0.176	0.000	0.000	0.000	0.000
302	B	332	GLN	0	0.055	0.037	42.559	-0.118	-0.118	0.000	0.000	0.000	0.000
303	B	333	PRO	0	-0.056	-0.019	40.593	0.095	0.095	0.000	0.000	0.000	0.000
304	B	334	THR	0	-0.015	-0.020	43.342	0.109	0.109	0.000	0.000	0.000	0.000
305	B	335	GLU	-1	-1.040	-1.034	45.184	-6.721	-6.721	0.000	0.000	0.000	0.000
306	B	336	ILE	0	0.134	0.075	44.134	-0.161	-0.161	0.000	0.000	0.000	0.000
307	B	337	HIS	0	0.042	0.044	39.395	-0.235	-0.235	0.000	0.000	0.000	0.000
308	B	338	GLN	0	0.019	-0.003	42.168	0.006	0.006	0.000	0.000	0.000	0.000
309	B	339	ARG	1	0.927	0.982	40.609	7.265	7.265	0.000	0.000	0.000	0.000
310	B	340	VAL	0	-0.017	-0.027	40.182	0.262	0.262	0.000	0.000	0.000	0.000
311	B	341	PRO	0	-0.078	-0.023	39.366	-0.176	-0.176	0.000	0.000	0.000	0.000
312	B	342	LEU	0	0.047	0.018	32.784	-0.017	-0.017	0.000	0.000	0.000	0.000
313	B	343	TYR	0	-0.027	-0.013	35.175	0.082	0.082	0.000	0.000	0.000	0.000
314	B	344	ILE	0	-0.030	-0.023	29.898	0.035	0.035	0.000	0.000	0.000	0.000
315	B	345	GLY	0	0.058	0.016	29.236	-0.190	-0.190	0.000	0.000	0.000	0.000
316	B	346	SER	0	-0.040	-0.006	29.574	0.163	0.163	0.000	0.000	0.000	0.000
317	B	347	VAL	0	0.035	-0.006	30.872	0.138	0.138	0.000	0.000	0.000	0.000
318	B	348	GLU	-1	-0.894	-0.938	33.956	-8.700	-8.700	0.000	0.000	0.000	0.000
319	B	349	GLU	-1	-0.762	-0.867	32.444	-8.487	-8.487	0.000	0.000	0.000	0.000
320	B	350	VAL	0	-0.072	-0.039	34.050	0.205	0.205	0.000	0.000	0.000	0.000
321	B	351	GLU	-1	-0.862	-0.923	36.529	-7.678	-7.678	0.000	0.000	0.000	0.000
322	B	352	LYS	1	0.801	0.922	36.348	8.564	8.564	0.000	0.000	0.000	0.000
323	B	353	LEU	0	-0.052	-0.041	38.643	0.224	0.224	0.000	0.000	0.000	0.000
324	B	354	GLU	-1	-0.796	-0.901	40.885	-7.068	-7.068	0.000	0.000	0.000	0.000
325	B	355	LYS	1	0.769	0.873	42.755	7.190	7.190	0.000	0.000	0.000	0.000
326	B	356	TYR	0	-0.126	-0.092	43.130	0.094	0.094	0.000	0.000	0.000	0.000
327	B	357	LEU	0	-0.015	0.032	43.425	0.126	0.126	0.000	0.000	0.000	0.000
328	B	358	ALA	0	-0.001	0.007	45.157	0.198	0.198	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:LYS)