FMO DATABASE

FMODB ID: YZL92

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	OptAll
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	-4883975.473422
FMO2-HF: Nuclear repulsion	4755836.488839
FMO2-HF: Total energy	-128138.984583
FMO2-MP2: Total energy	-128509.47084

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.
-273.326	-279.729	52.928	-23.562	-22.959	-0.218

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 : 0.830 / q_NPA : 0.903

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	0.925	0.953	3.863	22.755	23.716	-0.007	-0.350	-0.604	0.001
4	B	14	THR	0	0.048	0.025	5.423	-0.266	-0.266	0.000	0.000	0.000	0.000
5	B	15	ARG	0	-0.002	-0.015	2.021	-20.812	-24.484	19.369	-6.782	-8.915	-0.024
6	B	16	SER	0	0.074	-0.001	2.404	6.354	8.047	0.508	-0.627	-1.574	-0.002
7	B	17	LYS	1	0.848	0.947	4.257	29.757	29.957	0.001	-0.039	-0.161	0.000
8	B	18	TYR	0	0.008	-0.008	6.575	5.124	5.124	0.000	0.000	0.000	0.000
9	B	19	GLU	-1	-0.789	-0.831	1.699	-146.302	-155.099	27.626	-11.448	-7.381	-0.131
10	B	20	ILE	0	-0.039	-0.035	6.237	2.019	2.019	0.000	0.000	0.000	0.000
11	B	21	GLU	-1	-0.836	-0.911	9.947	-18.730	-18.730	0.000	0.000	0.000	0.000
12	B	22	THR	0	-0.039	-0.045	10.913	-0.602	-0.602	0.000	0.000	0.000	0.000
13	B	23	LEU	0	0.026	0.005	12.032	1.906	1.906	0.000	0.000	0.000	0.000
14	B	24	THR	0	0.047	0.010	14.765	0.984	0.984	0.000	0.000	0.000	0.000
15	B	25	GLY	0	0.026	0.032	15.611	1.093	1.093	0.000	0.000	0.000	0.000
16	B	26	TRP	0	0.008	-0.014	15.726	1.745	1.745	0.000	0.000	0.000	0.000
17	B	27	LEU	0	-0.031	-0.021	18.290	1.061	1.061	0.000	0.000	0.000	0.000
18	B	28	LEU	0	0.007	0.024	19.599	0.928	0.928	0.000	0.000	0.000	0.000
19	B	29	LYS	1	0.800	0.895	17.967	17.482	17.482	0.000	0.000	0.000	0.000
20	B	30	GLN	0	0.013	-0.002	21.899	0.880	0.880	0.000	0.000	0.000	0.000
21	B	31	PRO	0	-0.032	0.003	24.071	0.501	0.501	0.000	0.000	0.000	0.000
22	B	32	MET	0	-0.036	-0.019	23.015	0.508	0.508	0.000	0.000	0.000	0.000
23	B	33	ALA	0	-0.049	-0.024	25.623	0.302	0.302	0.000	0.000	0.000	0.000
24	B	34	GLY	0	-0.029	-0.023	27.484	0.174	0.174	0.000	0.000	0.000	0.000
25	B	35	VAL	0	-0.063	-0.018	29.639	0.205	0.205	0.000	0.000	0.000	0.000
26	B	36	ILE	0	0.017	0.013	26.211	0.180	0.180	0.000	0.000	0.000	0.000
27	B	37	ASP	-1	-0.749	-0.849	29.982	-9.948	-9.948	0.000	0.000	0.000	0.000
28	B	38	ALA	0	0.028	0.007	28.362	-0.342	-0.342	0.000	0.000	0.000	0.000
29	B	39	GLH	0	0.032	0.021	27.939	-0.455	-0.455	0.000	0.000	0.000	0.000
30	B	40	LEU	0	0.024	0.001	27.048	-0.289	-0.289	0.000	0.000	0.000	0.000
31	B	41	THR	0	0.002	-0.020	22.655	-0.259	-0.259	0.000	0.000	0.000	0.000
32	B	42	ILE	0	-0.015	0.016	23.478	-0.730	-0.730	0.000	0.000	0.000	0.000
33	B	43	VAL	0	0.100	0.046	23.937	-0.595	-0.595	0.000	0.000	0.000	0.000
34	B	44	LEU	0	-0.027	-0.003	21.596	-0.321	-0.321	0.000	0.000	0.000	0.000
35	B	45	SER	0	-0.020	-0.024	19.751	-1.077	-1.077	0.000	0.000	0.000	0.000
36	B	46	SER	0	-0.001	0.004	19.824	-0.963	-0.963	0.000	0.000	0.000	0.000
37	B	47	ILE	0	0.028	0.026	21.306	-0.266	-0.266	0.000	0.000	0.000	0.000
38	B	48	SER	0	-0.076	-0.041	16.427	-0.803	-0.803	0.000	0.000	0.000	0.000
39	B	49	LEU	0	-0.003	-0.012	16.480	-1.086	-1.086	0.000	0.000	0.000	0.000
40	B	50	ALA	0	0.068	0.031	18.426	-0.281	-0.281	0.000	0.000	0.000	0.000
41	B	51	CYS	0	-0.010	-0.011	17.862	0.185	0.185	0.000	0.000	0.000	0.000
42	B	52	LYS	1	0.793	0.890	12.344	23.387	23.387	0.000	0.000	0.000	0.000
43	B	53	GLN	0	-0.046	-0.012	15.942	0.007	0.007	0.000	0.000	0.000	0.000
44	B	54	ILE	0	0.025	0.015	18.734	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	55	ALA	0	-0.001	0.004	15.192	0.152	0.152	0.000	0.000	0.000	0.000
46	B	56	SER	0	-0.030	-0.029	14.825	-0.198	-0.198	0.000	0.000	0.000	0.000
47	B	57	LEU	0	-0.005	0.019	17.060	0.392	0.392	0.000	0.000	0.000	0.000
48	B	58	VAL	0	0.008	-0.001	19.521	0.491	0.491	0.000	0.000	0.000	0.000
49	B	59	GLN	0	-0.081	-0.052	13.087	0.140	0.140	0.000	0.000	0.000	0.000
50	B	60	ARG	1	0.812	0.913	18.273	13.442	13.442	0.000	0.000	0.000	0.000
51	B	61	ALA	0	0.008	0.016	18.732	-0.302	-0.302	0.000	0.000	0.000	0.000
52	B	82	LYS	1	0.967	0.976	30.961	9.260	9.260	0.000	0.000	0.000	0.000
53	B	83	LEU	0	-0.004	-0.011	23.820	-0.256	-0.256	0.000	0.000	0.000	0.000
54	B	84	ASP	-1	-0.834	-0.928	27.303	-10.912	-10.912	0.000	0.000	0.000	0.000
55	B	85	VAL	0	0.059	0.032	29.158	-0.167	-0.167	0.000	0.000	0.000	0.000
56	B	86	VAL	0	0.005	0.017	26.441	-0.097	-0.097	0.000	0.000	0.000	0.000
57	B	87	SER	0	-0.022	-0.029	25.086	-0.528	-0.528	0.000	0.000	0.000	0.000
58	B	88	ASN	0	-0.046	-0.019	26.167	-0.496	-0.496	0.000	0.000	0.000	0.000
59	B	89	GLU	-1	-0.873	-0.950	28.855	-10.073	-10.073	0.000	0.000	0.000	0.000
60	B	90	VAL	0	-0.036	-0.011	22.595	-0.088	-0.088	0.000	0.000	0.000	0.000
61	B	91	PHE	0	0.004	-0.011	25.048	-0.254	-0.254	0.000	0.000	0.000	0.000
62	B	92	SER	0	0.045	0.032	25.964	0.018	0.018	0.000	0.000	0.000	0.000
63	B	93	SER	0	-0.036	-0.023	27.545	-0.055	-0.055	0.000	0.000	0.000	0.000
64	B	94	CYS	0	-0.084	-0.037	22.966	-0.238	-0.238	0.000	0.000	0.000	0.000
65	B	95	LEU	0	0.003	0.009	25.604	-0.344	-0.344	0.000	0.000	0.000	0.000
66	B	96	ARG	1	0.792	0.856	28.041	9.130	9.130	0.000	0.000	0.000	0.000
67	B	97	SER	0	-0.055	-0.025	28.108	0.241	0.241	0.000	0.000	0.000	0.000
68	B	98	SER	0	-0.034	-0.028	27.026	0.031	0.031	0.000	0.000	0.000	0.000
69	B	99	GLY	0	0.051	0.024	29.379	0.127	0.127	0.000	0.000	0.000	0.000
70	B	100	ARG	1	0.809	0.917	26.724	11.022	11.022	0.000	0.000	0.000	0.000
71	B	101	THR	0	-0.060	-0.042	30.472	0.106	0.106	0.000	0.000	0.000	0.000
72	B	102	GLY	0	0.080	0.048	33.264	0.265	0.265	0.000	0.000	0.000	0.000
73	B	103	ILE	0	0.018	0.001	34.990	0.133	0.133	0.000	0.000	0.000	0.000
74	B	104	ILE	0	-0.080	-0.035	30.425	-0.382	-0.382	0.000	0.000	0.000	0.000
75	B	105	ALA	0	0.044	0.028	32.056	0.294	0.294	0.000	0.000	0.000	0.000
76	B	106	SER	0	-0.019	-0.040	31.323	-0.356	-0.356	0.000	0.000	0.000	0.000
77	B	107	GLU	-1	-0.981	-1.000	31.590	-9.792	-9.792	0.000	0.000	0.000	0.000
78	B	108	GLU	-1	-0.860	-0.939	32.839	-9.511	-9.511	0.000	0.000	0.000	0.000
79	B	109	GLU	-1	-0.827	-0.904	34.532	-9.039	-9.039	0.000	0.000	0.000	0.000
80	B	110	ASP	-1	-0.947	-0.980	37.402	-7.714	-7.714	0.000	0.000	0.000	0.000
81	B	111	VAL	0	0.011	0.012	40.019	0.163	0.163	0.000	0.000	0.000	0.000
82	B	112	PRO	0	-0.108	-0.049	36.923	-0.144	-0.144	0.000	0.000	0.000	0.000
83	B	113	VAL	0	0.070	0.035	34.423	0.172	0.172	0.000	0.000	0.000	0.000
84	B	114	ALA	0	0.024	-0.004	35.897	-0.271	-0.271	0.000	0.000	0.000	0.000
85	B	115	VAL	0	-0.086	-0.023	33.197	0.119	0.119	0.000	0.000	0.000	0.000
86	B	116	GLU	-1	-0.725	-0.847	36.502	-8.564	-8.564	0.000	0.000	0.000	0.000
87	B	117	GLU	-1	-0.840	-0.913	38.832	-7.530	-7.530	0.000	0.000	0.000	0.000
88	B	118	SER	0	-0.025	-0.019	40.297	-0.075	-0.075	0.000	0.000	0.000	0.000
89	B	119	TYR	0	-0.089	-0.036	35.579	-0.096	-0.096	0.000	0.000	0.000	0.000
90	B	120	SER	0	-0.147	-0.089	34.891	-0.425	-0.425	0.000	0.000	0.000	0.000
91	B	121	GLY	0	0.047	0.045	37.068	0.227	0.227	0.000	0.000	0.000	0.000
92	B	122	ASN	0	-0.067	-0.030	36.803	-0.102	-0.102	0.000	0.000	0.000	0.000
93	B	123	TYR	0	-0.085	-0.096	32.542	-0.317	-0.317	0.000	0.000	0.000	0.000
94	B	124	ILE	0	0.050	0.043	34.248	0.035	0.035	0.000	0.000	0.000	0.000
95	B	125	VAL	0	-0.075	-0.047	27.545	-0.308	-0.308	0.000	0.000	0.000	0.000
96	B	126	VAL	0	0.027	0.030	30.850	0.018	0.018	0.000	0.000	0.000	0.000
97	B	127	PHE	0	-0.013	-0.038	22.972	-0.646	-0.646	0.000	0.000	0.000	0.000
98	B	128	ASP	-1	-0.703	-0.845	28.434	-9.988	-9.988	0.000	0.000	0.000	0.000
99	B	129	PRO	0	0.012	0.005	26.535	-0.589	-0.589	0.000	0.000	0.000	0.000
100	B	130	LEU	0	-0.059	-0.008	23.901	-0.736	-0.736	0.000	0.000	0.000	0.000
101	B	131	ASP	-1	-0.700	-0.819	25.711	-11.883	-11.883	0.000	0.000	0.000	0.000
102	B	132	GLY	0	0.037	-0.004	26.919	-0.263	-0.263	0.000	0.000	0.000	0.000
103	B	133	SER	0	0.069	0.048	28.693	-0.106	-0.106	0.000	0.000	0.000	0.000
104	B	134	SER	0	-0.056	-0.044	29.552	0.468	0.468	0.000	0.000	0.000	0.000
105	B	135	ASN	0	-0.065	-0.035	26.634	-0.337	-0.337	0.000	0.000	0.000	0.000
106	B	136	ILE	0	0.076	0.036	25.033	-0.393	-0.393	0.000	0.000	0.000	0.000
107	B	137	ASP	-1	-0.924	-0.944	25.297	-11.065	-11.065	0.000	0.000	0.000	0.000
108	B	138	ALA	0	-0.075	-0.037	26.178	-0.019	-0.019	0.000	0.000	0.000	0.000
109	B	139	ALA	0	-0.026	-0.003	21.588	-0.353	-0.353	0.000	0.000	0.000	0.000
110	B	140	VAL	0	-0.022	0.002	20.773	-0.650	-0.650	0.000	0.000	0.000	0.000
111	B	141	SER	0	-0.045	-0.060	19.527	-0.705	-0.705	0.000	0.000	0.000	0.000
112	B	142	THR	0	0.014	0.009	20.849	0.574	0.574	0.000	0.000	0.000	0.000
113	B	143	GLY	0	-0.011	-0.007	20.689	-0.943	-0.943	0.000	0.000	0.000	0.000
114	B	144	SER	0	0.022	0.034	21.531	0.315	0.315	0.000	0.000	0.000	0.000
115	B	145	ILE	0	-0.028	-0.029	22.903	-0.596	-0.596	0.000	0.000	0.000	0.000
116	B	146	PHE	0	0.014	0.014	21.359	0.182	0.182	0.000	0.000	0.000	0.000
117	B	147	GLY	0	-0.006	-0.012	26.794	-0.179	-0.179	0.000	0.000	0.000	0.000
118	B	148	ILE	0	-0.046	-0.018	26.305	0.126	0.126	0.000	0.000	0.000	0.000
119	B	149	TYR	0	0.043	0.003	30.184	0.068	0.068	0.000	0.000	0.000	0.000
120	B	150	SER	0	0.006	-0.001	33.937	-0.099	-0.099	0.000	0.000	0.000	0.000
121	B	151	PRO	0	-0.017	0.019	36.068	0.110	0.110	0.000	0.000	0.000	0.000
122	B	152	ASN	0	-0.028	-0.015	39.362	0.088	0.088	0.000	0.000	0.000	0.000
123	B	153	ASP	-1	-0.846	-0.917	42.407	-6.862	-6.862	0.000	0.000	0.000	0.000
124	B	154	GLU	-1	-0.911	-0.941	41.084	-8.023	-8.023	0.000	0.000	0.000	0.000
125	B	155	CYS	0	-0.060	-0.035	43.352	0.052	0.052	0.000	0.000	0.000	0.000
126	B	156	ILE	0	0.013	0.005	44.792	-0.090	-0.090	0.000	0.000	0.000	0.000
127	B	157	VAL	0	-0.028	-0.023	42.029	-0.049	-0.049	0.000	0.000	0.000	0.000
128	B	158	ASP	-1	-0.872	-0.912	45.112	-6.504	-6.504	0.000	0.000	0.000	0.000
129	B	159	SER	0	-0.085	-0.063	47.077	0.049	0.049	0.000	0.000	0.000	0.000
130	B	160	ASP	-1	-0.921	-0.962	45.855	-7.004	-7.004	0.000	0.000	0.000	0.000
131	B	161	HIS	0	-0.148	-0.076	49.011	0.126	0.126	0.000	0.000	0.000	0.000
132	B	162	ASP	-1	-0.886	-0.938	51.042	-6.317	-6.317	0.000	0.000	0.000	0.000
133	B	163	ASP	-1	-0.990	-0.990	53.286	-5.623	-5.623	0.000	0.000	0.000	0.000
134	B	164	GLU	-1	-0.872	-0.926	55.839	-5.211	-5.211	0.000	0.000	0.000	0.000
135	B	165	SER	0	-0.075	-0.044	59.376	0.043	0.043	0.000	0.000	0.000	0.000
136	B	166	GLN	0	-0.096	-0.053	60.622	0.121	0.121	0.000	0.000	0.000	0.000
137	B	167	LEU	0	-0.014	-0.001	61.314	-0.021	-0.021	0.000	0.000	0.000	0.000
138	B	168	SER	0	-0.007	-0.022	59.001	-0.044	-0.044	0.000	0.000	0.000	0.000
139	B	169	ALA	0	-0.009	-0.010	58.941	0.097	0.097	0.000	0.000	0.000	0.000
140	B	170	GLU	-1	-0.933	-0.955	52.419	-6.167	-6.167	0.000	0.000	0.000	0.000
141	B	171	GLU	-1	-0.982	-0.973	55.829	-5.524	-5.524	0.000	0.000	0.000	0.000
142	B	172	GLN	0	0.053	0.023	50.687	-0.113	-0.113	0.000	0.000	0.000	0.000
143	B	173	ARG	1	0.777	0.871	47.473	6.770	6.770	0.000	0.000	0.000	0.000
144	B	174	CYS	0	0.006	0.003	45.800	-0.104	-0.104	0.000	0.000	0.000	0.000
145	B	175	VAL	0	0.054	0.035	41.440	0.016	0.016	0.000	0.000	0.000	0.000
146	B	176	VAL	0	0.046	0.013	41.751	-0.127	-0.127	0.000	0.000	0.000	0.000
147	B	177	ASN	0	-0.010	-0.012	40.863	-0.199	-0.199	0.000	0.000	0.000	0.000
148	B	178	VAL	0	0.005	0.014	37.135	-0.072	-0.072	0.000	0.000	0.000	0.000
149	B	179	CYS	0	-0.082	-0.057	39.715	0.106	0.106	0.000	0.000	0.000	0.000
150	B	180	GLN	0	0.050	0.026	39.152	-0.040	-0.040	0.000	0.000	0.000	0.000
151	B	181	PRO	0	-0.003	-0.006	36.377	-0.262	-0.262	0.000	0.000	0.000	0.000
152	B	182	GLY	0	-0.022	-0.017	35.548	0.179	0.179	0.000	0.000	0.000	0.000
153	B	183	ASP	-1	-0.890	-0.938	36.243	-7.971	-7.971	0.000	0.000	0.000	0.000
154	B	184	ASN	0	-0.062	-0.052	36.722	0.059	0.059	0.000	0.000	0.000	0.000
155	B	185	LEU	0	-0.052	-0.013	30.634	-0.230	-0.230	0.000	0.000	0.000	0.000
156	B	186	LEU	0	0.000	0.022	30.599	-0.165	-0.165	0.000	0.000	0.000	0.000
157	B	187	ALA	0	-0.043	-0.041	25.979	-0.340	-0.340	0.000	0.000	0.000	0.000
158	B	188	ALA	0	-0.015	0.010	26.131	0.320	0.320	0.000	0.000	0.000	0.000
159	B	189	GLY	0	0.013	-0.013	22.620	-0.482	-0.482	0.000	0.000	0.000	0.000
160	B	190	TYR	0	0.032	0.034	19.358	0.264	0.264	0.000	0.000	0.000	0.000
161	B	191	CYS	0	-0.052	-0.014	16.729	-1.290	-1.290	0.000	0.000	0.000	0.000
162	B	192	MET	0	-0.019	0.008	15.433	0.990	0.990	0.000	0.000	0.000	0.000
163	B	193	TYR	0	0.026	-0.018	16.266	-1.842	-1.842	0.000	0.000	0.000	0.000
164	B	194	SER	0	0.084	0.043	15.788	1.204	1.204	0.000	0.000	0.000	0.000
165	B	195	SER	0	-0.060	-0.032	11.517	-0.180	-0.180	0.000	0.000	0.000	0.000
166	B	196	SER	0	-0.067	-0.027	10.667	-1.804	-1.804	0.000	0.000	0.000	0.000
167	B	197	VAL	0	0.061	0.028	11.200	1.742	1.742	0.000	0.000	0.000	0.000
168	B	198	ILE	0	-0.051	-0.017	12.038	-1.499	-1.499	0.000	0.000	0.000	0.000
169	B	199	PHE	0	0.102	0.051	13.999	1.535	1.535	0.000	0.000	0.000	0.000
170	B	200	VAL	0	-0.065	-0.045	15.736	-0.827	-0.827	0.000	0.000	0.000	0.000
171	B	201	LEU	0	0.023	0.023	18.520	0.587	0.587	0.000	0.000	0.000	0.000
172	B	202	THR	0	-0.056	-0.052	21.020	-0.013	-0.013	0.000	0.000	0.000	0.000
173	B	203	ILE	0	0.044	0.018	23.931	0.088	0.088	0.000	0.000	0.000	0.000
174	B	204	GLY	0	0.109	0.072	26.444	0.304	0.304	0.000	0.000	0.000	0.000
175	B	205	LYS	1	0.888	0.943	25.699	11.327	11.327	0.000	0.000	0.000	0.000
176	B	206	GLY	0	-0.007	0.002	24.649	-0.327	-0.327	0.000	0.000	0.000	0.000
177	B	207	VAL	0	0.003	0.024	21.607	-0.096	-0.096	0.000	0.000	0.000	0.000
178	B	208	TYR	0	-0.051	-0.024	17.490	0.060	0.060	0.000	0.000	0.000	0.000
179	B	209	ALA	0	-0.010	-0.007	15.166	0.432	0.432	0.000	0.000	0.000	0.000
180	B	210	PHE	0	0.004	0.001	11.848	-0.816	-0.816	0.000	0.000	0.000	0.000
181	B	211	THR	0	-0.006	-0.018	8.189	2.412	2.412	0.000	0.000	0.000	0.000
182	B	212	LEU	0	-0.034	-0.007	8.451	-2.601	-2.601	0.000	0.000	0.000	0.000
183	B	213	ASP	-1	-0.812	-0.910	2.005	-110.734	-108.618	5.173	-3.899	-3.389	-0.058
184	B	214	PRO	0	-0.019	-0.035	4.982	4.122	4.122	0.000	0.000	0.000	0.000
185	B	215	MET	0	-0.069	-0.018	4.444	6.493	6.598	-0.001	-0.002	-0.101	0.000
186	B	216	TYR	0	-0.033	-0.030	2.477	5.028	6.019	0.259	-0.415	-0.834	-0.004
187	B	217	GLY	0	0.037	0.048	6.969	3.714	3.714	0.000	0.000	0.000	0.000
188	B	218	GLU	-1	-0.790	-0.886	7.751	-21.774	-21.774	0.000	0.000	0.000	0.000
189	B	219	PHE	0	-0.023	-0.003	8.242	-3.977	-3.977	0.000	0.000	0.000	0.000
190	B	220	VAL	0	0.041	0.024	5.378	2.228	2.228	0.000	0.000	0.000	0.000
191	B	221	LEU	0	0.025	0.019	8.630	1.125	1.125	0.000	0.000	0.000	0.000
192	B	222	THR	0	-0.063	-0.020	9.553	-1.662	-1.662	0.000	0.000	0.000	0.000
193	B	223	SER	0	-0.057	-0.035	11.000	1.068	1.068	0.000	0.000	0.000	0.000
194	B	224	GLU	-1	-0.805	-0.909	14.730	-17.830	-17.830	0.000	0.000	0.000	0.000
195	B	225	LYS	1	0.928	0.968	17.897	12.444	12.444	0.000	0.000	0.000	0.000
196	B	226	ILE	0	0.014	0.013	17.133	0.449	0.449	0.000	0.000	0.000	0.000
197	B	227	GLN	0	0.014	-0.008	21.197	0.996	0.996	0.000	0.000	0.000	0.000
198	B	228	ILE	0	-0.014	0.029	23.460	-0.294	-0.294	0.000	0.000	0.000	0.000
199	B	229	PRO	0	-0.047	-0.038	23.475	0.399	0.399	0.000	0.000	0.000	0.000
200	B	230	LYS	1	0.814	0.903	26.365	11.124	11.124	0.000	0.000	0.000	0.000
201	B	231	ALA	0	0.079	0.069	29.611	0.270	0.270	0.000	0.000	0.000	0.000
202	B	232	GLY	0	-0.036	-0.027	28.750	-0.406	-0.406	0.000	0.000	0.000	0.000
203	B	233	LYS	1	0.894	0.962	24.186	11.790	11.790	0.000	0.000	0.000	0.000
204	B	234	ILE	0	-0.072	-0.031	24.698	-0.085	-0.085	0.000	0.000	0.000	0.000
205	B	235	TYR	0	0.004	-0.023	28.158	0.011	0.011	0.000	0.000	0.000	0.000
206	B	236	SER	0	-0.040	-0.041	27.645	-0.195	-0.195	0.000	0.000	0.000	0.000
207	B	237	PHE	0	0.070	0.037	30.153	0.033	0.033	0.000	0.000	0.000	0.000
208	B	238	ASN	0	0.020	0.013	33.561	0.008	0.008	0.000	0.000	0.000	0.000
209	B	239	GLU	-1	-0.766	-0.877	35.042	-8.092	-8.092	0.000	0.000	0.000	0.000
210	B	240	GLY	0	0.003	0.019	36.700	0.227	0.227	0.000	0.000	0.000	0.000
211	B	241	ASN	0	-0.073	-0.051	38.516	0.294	0.294	0.000	0.000	0.000	0.000
212	B	242	TYR	0	0.032	-0.011	40.565	0.164	0.164	0.000	0.000	0.000	0.000
213	B	243	LYS	1	0.897	0.943	41.964	6.648	6.648	0.000	0.000	0.000	0.000
214	B	244	MET	0	-0.021	-0.011	44.221	0.129	0.129	0.000	0.000	0.000	0.000
215	B	245	TRP	0	0.003	0.009	37.381	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	246	PRO	0	0.037	0.015	44.552	0.150	0.150	0.000	0.000	0.000	0.000
217	B	247	ASP	-1	-0.800	-0.901	46.295	-6.464	-6.464	0.000	0.000	0.000	0.000
218	B	248	LYS	1	0.791	0.894	47.302	6.583	6.583	0.000	0.000	0.000	0.000
219	B	249	LEU	0	0.073	0.043	40.061	-0.042	-0.042	0.000	0.000	0.000	0.000
220	B	250	LYS	1	0.836	0.890	42.932	6.428	6.428	0.000	0.000	0.000	0.000
221	B	251	LYS	1	0.950	0.981	43.276	6.371	6.371	0.000	0.000	0.000	0.000
222	B	252	TYR	0	0.076	0.046	36.090	-0.097	-0.097	0.000	0.000	0.000	0.000
223	B	253	MET	0	-0.050	-0.028	36.181	-0.168	-0.168	0.000	0.000	0.000	0.000
224	B	254	ASP	-1	-0.808	-0.865	39.168	-7.336	-7.336	0.000	0.000	0.000	0.000
225	B	255	ASP	-1	-0.798	-0.873	41.269	-7.020	-7.020	0.000	0.000	0.000	0.000
226	B	256	LEU	0	-0.084	-0.040	35.189	-0.173	-0.173	0.000	0.000	0.000	0.000
227	B	257	LYS	1	0.708	0.852	36.325	7.544	7.544	0.000	0.000	0.000	0.000
228	B	258	GLU	-1	-0.926	-0.976	38.490	-7.366	-7.366	0.000	0.000	0.000	0.000
229	B	259	PRO	0	-0.070	-0.036	37.593	0.056	0.056	0.000	0.000	0.000	0.000
230	B	260	GLY	0	0.039	0.030	40.354	0.151	0.151	0.000	0.000	0.000	0.000
231	B	261	GLU	-1	-0.901	-0.958	40.697	-7.375	-7.375	0.000	0.000	0.000	0.000
232	B	262	SER	0	-0.039	-0.009	40.983	0.121	0.121	0.000	0.000	0.000	0.000
233	B	263	GLN	0	-0.027	-0.019	36.163	-0.052	-0.052	0.000	0.000	0.000	0.000
234	B	264	LYS	1	0.887	0.943	28.869	9.726	9.726	0.000	0.000	0.000	0.000
235	B	265	PRO	0	0.038	0.017	33.009	-0.020	-0.020	0.000	0.000	0.000	0.000
236	B	266	TYR	0	0.053	0.040	31.852	-0.278	-0.278	0.000	0.000	0.000	0.000
237	B	267	SER	0	-0.042	-0.009	28.077	-0.112	-0.112	0.000	0.000	0.000	0.000
238	B	268	SER	0	0.007	0.016	29.436	-0.211	-0.211	0.000	0.000	0.000	0.000
239	B	269	ARG	1	0.880	0.917	23.370	11.077	11.077	0.000	0.000	0.000	0.000
240	B	270	TYR	0	-0.009	0.009	27.347	0.056	0.056	0.000	0.000	0.000	0.000
241	B	271	ILE	0	-0.051	-0.035	21.280	0.009	0.009	0.000	0.000	0.000	0.000
242	B	272	GLY	0	0.018	0.018	25.552	0.150	0.150	0.000	0.000	0.000	0.000
243	B	273	SER	0	-0.029	-0.027	24.564	-0.110	-0.110	0.000	0.000	0.000	0.000
244	B	274	LEU	0	-0.023	-0.005	25.937	-0.157	-0.157	0.000	0.000	0.000	0.000
245	B	275	VAL	0	0.029	0.013	21.111	-0.214	-0.214	0.000	0.000	0.000	0.000
246	B	276	GLY	0	0.023	0.019	21.122	-0.518	-0.518	0.000	0.000	0.000	0.000
247	B	277	ASP	-1	-0.744	-0.882	21.707	-12.222	-12.222	0.000	0.000	0.000	0.000
248	B	278	PHE	0	0.027	0.024	24.377	0.039	0.039	0.000	0.000	0.000	0.000
249	B	279	HIS	1	0.900	0.952	15.621	17.410	17.410	0.000	0.000	0.000	0.000
250	B	280	ARG	1	0.850	0.917	20.204	12.577	12.577	0.000	0.000	0.000	0.000
251	B	281	THR	0	-0.033	-0.034	21.193	0.152	0.152	0.000	0.000	0.000	0.000
252	B	282	LEU	0	-0.025	-0.021	21.335	0.194	0.194	0.000	0.000	0.000	0.000
253	B	283	LEU	0	0.002	0.007	16.506	-0.236	-0.236	0.000	0.000	0.000	0.000
254	B	284	TYR	0	-0.053	-0.028	19.103	0.097	0.097	0.000	0.000	0.000	0.000
255	B	285	GLY	0	0.001	0.009	22.229	0.375	0.375	0.000	0.000	0.000	0.000
256	B	286	GLY	0	-0.007	-0.029	25.944	0.138	0.138	0.000	0.000	0.000	0.000
257	B	287	ILE	0	-0.020	0.016	28.699	0.003	0.003	0.000	0.000	0.000	0.000
258	B	288	TYR	0	0.036	0.013	28.353	-0.013	-0.013	0.000	0.000	0.000	0.000
259	B	289	GLY	0	0.066	0.020	30.785	0.150	0.150	0.000	0.000	0.000	0.000
260	B	290	TYR	0	-0.057	-0.021	33.758	-0.046	-0.046	0.000	0.000	0.000	0.000
261	B	291	PRO	0	0.013	0.020	36.079	0.084	0.084	0.000	0.000	0.000	0.000
262	B	292	ARG	1	0.848	0.908	39.608	7.241	7.241	0.000	0.000	0.000	0.000
263	B	293	ASP	-1	-0.745	-0.827	42.498	-7.044	-7.044	0.000	0.000	0.000	0.000
264	B	294	ALA	0	-0.012	0.010	44.333	0.081	0.081	0.000	0.000	0.000	0.000
265	B	295	LYS	1	0.870	0.914	43.653	7.287	7.287	0.000	0.000	0.000	0.000
266	B	296	SER	0	-0.055	-0.054	41.908	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	297	LYS	1	0.800	0.890	43.873	6.743	6.743	0.000	0.000	0.000	0.000
268	B	298	ASN	0	0.009	-0.018	43.787	0.148	0.148	0.000	0.000	0.000	0.000
269	B	299	GLY	0	0.059	0.046	40.408	-0.120	-0.120	0.000	0.000	0.000	0.000
270	B	300	LYS	1	0.840	0.902	33.803	9.555	9.555	0.000	0.000	0.000	0.000
271	B	301	LEU	0	0.018	-0.001	32.510	0.048	0.048	0.000	0.000	0.000	0.000
272	B	302	ARG	1	0.854	0.921	32.520	9.636	9.636	0.000	0.000	0.000	0.000
273	B	303	LEU	0	0.002	0.001	35.404	-0.295	-0.295	0.000	0.000	0.000	0.000
274	B	304	LEU	0	0.045	0.019	35.424	-0.177	-0.177	0.000	0.000	0.000	0.000
275	B	305	TYR	0	-0.010	-0.004	32.859	-0.237	-0.237	0.000	0.000	0.000	0.000
276	B	306	GLU	-1	-0.784	-0.866	30.500	-9.989	-9.989	0.000	0.000	0.000	0.000
277	B	307	CYS	0	-0.084	-0.033	31.038	-0.154	-0.154	0.000	0.000	0.000	0.000
278	B	308	ALA	0	0.050	0.047	32.194	-0.179	-0.179	0.000	0.000	0.000	0.000
279	B	309	PRO	0	0.049	0.026	27.802	-0.123	-0.123	0.000	0.000	0.000	0.000
280	B	310	MET	0	0.016	0.000	24.828	-0.503	-0.503	0.000	0.000	0.000	0.000
281	B	311	SER	0	-0.015	-0.027	28.410	-0.098	-0.098	0.000	0.000	0.000	0.000
282	B	312	PHE	0	0.027	0.019	29.468	-0.053	-0.053	0.000	0.000	0.000	0.000
283	B	313	ILE	0	-0.001	0.001	23.675	-0.208	-0.208	0.000	0.000	0.000	0.000
284	B	314	VAL	0	-0.014	-0.012	26.402	-0.253	-0.253	0.000	0.000	0.000	0.000
285	B	315	GLU	-1	-0.810	-0.869	28.173	-9.086	-9.086	0.000	0.000	0.000	0.000
286	B	316	GLN	0	-0.048	-0.017	26.548	0.340	0.340	0.000	0.000	0.000	0.000
287	B	317	ALA	0	-0.013	0.009	24.957	-0.407	-0.407	0.000	0.000	0.000	0.000
288	B	318	GLY	0	-0.008	-0.020	26.363	-0.038	-0.038	0.000	0.000	0.000	0.000
289	B	319	GLY	0	-0.001	0.000	29.813	0.136	0.136	0.000	0.000	0.000	0.000
290	B	320	LYS	1	0.856	0.898	30.818	9.258	9.258	0.000	0.000	0.000	0.000
291	B	321	GLY	0	0.064	0.022	32.801	-0.234	-0.234	0.000	0.000	0.000	0.000
292	B	322	SER	0	0.015	0.019	34.402	0.135	0.135	0.000	0.000	0.000	0.000
293	B	323	ASP	-1	-0.727	-0.857	37.759	-7.612	-7.612	0.000	0.000	0.000	0.000
294	B	324	GLY	0	-0.048	-0.023	40.198	0.157	0.157	0.000	0.000	0.000	0.000
295	B	325	HIS	0	-0.009	-0.002	41.620	0.111	0.111	0.000	0.000	0.000	0.000
296	B	326	GLN	0	-0.031	-0.016	42.580	0.169	0.169	0.000	0.000	0.000	0.000
297	B	327	ARG	1	0.829	0.885	36.171	8.281	8.281	0.000	0.000	0.000	0.000
298	B	328	ILE	0	0.017	-0.017	35.392	0.112	0.112	0.000	0.000	0.000	0.000
299	B	329	LEU	0	-0.069	-0.037	33.213	0.032	0.032	0.000	0.000	0.000	0.000
300	B	330	ASP	-1	-0.818	-0.882	37.700	-7.787	-7.787	0.000	0.000	0.000	0.000
301	B	331	ILE	0	-0.087	-0.033	40.412	0.193	0.193	0.000	0.000	0.000	0.000
302	B	332	GLN	0	0.031	0.012	41.309	-0.089	-0.089	0.000	0.000	0.000	0.000
303	B	333	PRO	0	-0.065	-0.030	39.894	0.118	0.118	0.000	0.000	0.000	0.000
304	B	334	THR	0	-0.012	-0.012	42.788	0.142	0.142	0.000	0.000	0.000	0.000
305	B	335	GLU	-1	-0.884	-0.949	44.334	-6.852	-6.852	0.000	0.000	0.000	0.000
306	B	336	ILE	0	0.066	0.056	42.847	-0.192	-0.192	0.000	0.000	0.000	0.000
307	B	337	HIS	0	0.049	0.021	37.804	-0.273	-0.273	0.000	0.000	0.000	0.000
308	B	338	GLN	0	0.035	0.014	41.304	0.047	0.047	0.000	0.000	0.000	0.000
309	B	339	ARG	1	0.859	0.944	39.666	7.312	7.312	0.000	0.000	0.000	0.000
310	B	340	VAL	0	0.047	0.022	38.848	0.274	0.274	0.000	0.000	0.000	0.000
311	B	341	PRO	0	-0.082	-0.030	38.687	-0.186	-0.186	0.000	0.000	0.000	0.000
312	B	342	LEU	0	0.014	0.005	32.293	-0.009	-0.009	0.000	0.000	0.000	0.000
313	B	343	TYR	0	-0.031	-0.017	34.790	0.025	0.025	0.000	0.000	0.000	0.000
314	B	344	ILE	0	0.002	0.000	29.620	0.050	0.050	0.000	0.000	0.000	0.000
315	B	345	GLY	0	0.026	0.003	28.976	-0.182	-0.182	0.000	0.000	0.000	0.000
316	B	346	SER	0	-0.017	-0.019	29.215	0.117	0.117	0.000	0.000	0.000	0.000
317	B	347	VAL	0	0.022	0.007	30.648	0.185	0.185	0.000	0.000	0.000	0.000
318	B	348	GLU	-1	-0.854	-0.927	33.559	-8.786	-8.786	0.000	0.000	0.000	0.000
319	B	349	GLU	-1	-0.782	-0.885	32.406	-8.546	-8.546	0.000	0.000	0.000	0.000
320	B	350	VAL	0	-0.013	-0.007	34.117	0.202	0.202	0.000	0.000	0.000	0.000
321	B	351	GLU	-1	-0.888	-0.943	36.618	-7.688	-7.688	0.000	0.000	0.000	0.000
322	B	352	LYS	1	0.778	0.883	35.968	8.647	8.647	0.000	0.000	0.000	0.000
323	B	353	LEU	0	-0.011	-0.014	37.867	0.229	0.229	0.000	0.000	0.000	0.000
324	B	354	GLU	-1	-0.789	-0.877	40.337	-7.007	-7.007	0.000	0.000	0.000	0.000
325	B	355	LYS	1	0.762	0.857	42.734	7.397	7.397	0.000	0.000	0.000	0.000
326	B	356	TYR	0	-0.098	-0.071	42.585	0.148	0.148	0.000	0.000	0.000	0.000
327	B	357	LEU	0	-0.055	0.006	43.594	0.064	0.064	0.000	0.000	0.000	0.000
328	B	358	ALA	0	-0.006	0.010	44.945	0.175	0.175	0.000	0.000	0.000	0.000

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