FMO DATABASE

FMODB ID: G5Z51

Calculation Name: 3B9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B9N

Chain ID: A

ChEMBL ID:

UniProt ID: A4IU28

Base Structure: X-ray

Registration Date: 2023-09-23

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	433
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8433704.166825
FMO2-HF: Nuclear repulsion	8259532.436839
FMO2-HF: Total energy	-174171.729986
FMO2-MP2: Total energy	-174682.404114

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-124.374	-122.551	-0.007	-0.671	-1.146	0

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.990 / q_NPA : 0.973

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ILE	0	0.039	0.023	3.869	1.024	2.350	-0.010	-0.542	-0.774	0.001
4	A	6	HIS	0	-0.017	-0.007	6.214	0.453	0.453	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.026	-0.020	8.572	0.659	0.659	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.009	0.030	12.182	1.234	1.234	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.025	0.016	15.432	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.010	0.004	18.963	0.511	0.511	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.753	-0.841	21.568	-9.933	-9.933	0.000	0.000	0.000	0.000
10	A	12	MET	0	0.003	0.006	25.121	0.046	0.046	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.037	0.021	28.298	0.138	0.138	0.000	0.000	0.000	0.000
12	A	14	CYS	0	-0.024	-0.014	31.250	0.225	0.225	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.018	0.040	32.843	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.053	0.028	33.363	-0.227	-0.227	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.054	0.028	24.930	0.357	0.357	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.031	0.009	26.054	0.073	0.073	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.004	0.004	28.820	0.099	0.099	0.000	0.000	0.000	0.000
18	A	20	HIS	0	0.024	-0.002	30.665	0.233	0.233	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.067	0.023	34.348	0.013	0.013	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.000	0.001	30.827	0.139	0.139	0.000	0.000	0.000	0.000
21	A	23	TRP	0	-0.055	-0.016	34.642	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.779	0.877	36.155	7.494	7.494	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.061	-0.020	33.795	0.173	0.173	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.012	-0.014	36.489	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.900	-0.947	33.269	-8.983	-8.983	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.038	-0.023	32.055	-0.411	-0.411	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.033	0.003	32.428	0.245	0.245	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.757	0.847	28.623	9.514	9.514	0.000	0.000	0.000	0.000
29	A	31	HIS	0	0.010	0.003	34.114	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.687	0.802	33.074	8.845	8.845	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.007	0.010	33.028	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.010	-0.002	34.185	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.795	-0.876	36.116	-8.057	-8.057	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.012	-0.009	32.910	-0.241	-0.241	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.042	-0.025	32.796	-0.286	-0.286	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.038	0.015	28.356	-0.311	-0.311	0.000	0.000	0.000	0.000
37	A	39	TRP	0	0.015	-0.014	27.194	-0.567	-0.567	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.042	-0.024	27.723	-0.304	-0.304	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.778	-0.863	27.757	-9.409	-9.409	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.024	0.000	23.680	-0.468	-0.468	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.022	0.001	23.437	-0.556	-0.556	0.000	0.000	0.000	0.000
42	A	44	GLN	0	0.012	0.001	22.804	-0.379	-0.379	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.034	-0.007	22.448	-0.466	-0.466	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.007	-0.007	19.075	-0.649	-0.649	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.728	-0.842	18.203	-14.126	-14.126	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.848	0.915	18.305	12.100	12.100	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.001	-0.013	17.023	-0.549	-0.549	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.790	0.904	13.185	15.365	15.365	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.032	0.022	13.470	-1.149	-1.149	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.791	-0.836	10.361	-21.348	-21.348	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.010	-0.002	13.563	0.592	0.592	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.033	0.025	16.965	-0.186	-0.186	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.055	-0.032	18.553	0.284	0.284	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.007	0.009	20.879	0.213	0.213	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.006	0.005	24.659	0.031	0.031	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.876	-0.973	26.026	-8.659	-8.659	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.059	-0.025	29.617	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.026	0.018	32.874	0.128	0.128	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.009	-0.009	36.078	0.220	0.220	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.038	-0.018	37.329	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	63	TYR	0	0.000	-0.005	32.068	0.020	0.020	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.875	-0.948	38.765	-6.815	-6.815	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.004	0.022	40.067	0.160	0.160	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.053	-0.054	40.935	0.140	0.140	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.859	0.924	42.907	6.386	6.386	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.020	0.000	45.580	0.223	0.223	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.025	0.012	45.748	0.093	0.093	0.000	0.000	0.000	0.000
68	A	70	ARG	1	1.009	1.010	43.191	6.073	6.073	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.869	-0.903	43.647	-6.250	-6.250	0.000	0.000	0.000	0.000
70	A	72	THR	0	0.006	-0.018	41.614	0.031	0.031	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.017	0.014	39.455	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.009	-0.012	40.277	-0.113	-0.113	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.792	0.886	42.529	6.310	6.310	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.761	-0.831	39.047	-7.319	-7.319	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.014	0.019	38.107	-0.212	-0.212	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.067	-0.026	35.258	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.024	-0.028	29.573	0.197	0.197	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.020	0.019	34.550	0.089	0.089	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.002	-0.012	37.913	0.059	0.059	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.009	-0.006	33.664	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.021	0.002	34.662	0.382	0.382	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.794	-0.907	32.950	-8.596	-8.596	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.017	0.008	28.270	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.013	-0.021	29.104	-0.260	-0.260	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.060	-0.023	30.280	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.007	0.015	29.078	0.069	0.069	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.027	-0.012	25.484	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.010	0.008	27.752	-0.239	-0.239	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.036	0.015	29.888	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.025	0.001	25.690	-0.181	-0.181	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.009	0.011	25.067	-0.377	-0.377	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.055	-0.013	26.107	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.052	-0.014	26.982	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.004	-0.006	22.441	-0.313	-0.313	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.880	0.934	21.316	13.154	13.154	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.035	-0.020	16.924	-0.114	-0.114	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.012	0.018	17.674	-0.377	-0.377	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.020	0.020	17.070	0.639	0.639	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.002	-0.007	19.004	0.072	0.072	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.025	0.014	19.055	0.062	0.062	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.007	0.004	21.170	0.200	0.200	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.005	-0.013	24.693	-0.190	-0.190	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.013	-0.010	26.100	0.232	0.232	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.036	0.014	28.769	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.021	-0.015	29.510	0.100	0.100	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.034	-0.023	32.254	0.148	0.148	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.008	-0.037	35.340	0.122	0.122	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.758	-0.835	35.532	-7.567	-7.567	0.000	0.000	0.000	0.000
109	A	111	HIS	0	0.056	0.039	35.825	-0.318	-0.318	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.043	0.025	33.511	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.011	-0.009	33.904	-0.162	-0.162	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.012	-0.005	35.726	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	115	HIS	1	0.836	0.935	28.112	9.110	9.110	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.066	0.025	30.803	-0.246	-0.246	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.986	1.005	31.232	7.315	7.315	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.768	0.866	31.925	7.828	7.828	0.000	0.000	0.000	0.000
117	A	119	MET	0	0.008	0.012	26.969	-0.284	-0.284	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.077	0.038	27.781	-0.172	-0.172	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.032	-0.025	29.414	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.022	0.006	26.871	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.719	-0.824	23.472	-11.579	-11.579	0.000	0.000	0.000	0.000
122	A	124	HIS	0	0.017	-0.007	25.670	-0.437	-0.437	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.069	-0.022	28.014	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.050	-0.054	23.493	-0.211	-0.211	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.878	0.948	23.828	9.880	9.880	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.019	0.030	21.627	-0.423	-0.423	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.803	0.871	19.234	11.594	11.594	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.016	0.010	20.539	0.066	0.066	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.028	0.016	18.689	-0.328	-0.328	0.000	0.000	0.000	0.000
130	A	132	TRP	0	0.035	-0.006	20.744	0.474	0.474	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.037	-0.028	21.800	-0.443	-0.443	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.030	0.017	22.964	0.461	0.461	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.022	-0.007	25.309	-0.178	-0.178	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.030	0.024	27.837	0.197	0.197	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.018	-0.005	31.092	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.067	0.029	31.476	0.270	0.270	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.009	0.019	34.805	0.191	0.191	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.062	0.027	37.575	0.075	0.075	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.050	-0.044	41.159	0.058	0.058	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.020	0.016	37.904	0.104	0.104	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.757	-0.837	39.192	-7.179	-7.179	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.933	0.970	41.409	6.199	6.199	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.018	-0.013	41.898	0.245	0.245	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.015	-0.002	38.121	0.035	0.035	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.000	0.015	42.777	0.025	0.025	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.063	-0.036	40.710	0.054	0.054	0.000	0.000	0.000	0.000
147	A	149	LYN	0	0.037	0.023	43.941	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.888	0.931	42.159	6.783	6.783	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.009	-0.006	41.701	-0.134	-0.134	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.008	0.016	38.030	0.030	0.030	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.791	-0.899	38.742	-7.254	-7.254	0.000	0.000	0.000	0.000
152	A	154	HIS	0	-0.047	-0.032	31.603	-0.406	-0.406	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.851	-0.926	33.288	-8.502	-8.502	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.792	-0.879	34.025	-7.144	-7.144	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.765	0.840	33.888	7.508	7.508	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.030	0.004	27.007	-0.322	-0.322	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.858	-0.911	31.304	-8.271	-8.271	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.054	-0.014	33.888	0.009	0.009	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.003	-0.020	29.314	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.780	-0.865	29.153	-9.607	-9.607	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.734	-0.849	30.653	-7.545	-7.545	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.031	-0.030	30.741	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.012	-0.005	25.435	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.818	-0.872	29.232	-8.386	-8.386	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.009	-0.003	31.201	0.022	0.022	0.000	0.000	0.000	0.000
166	A	168	CYS	0	-0.067	-0.041	28.997	0.043	0.043	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.011	-0.023	24.471	-0.207	-0.207	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.838	0.928	28.817	7.997	7.997	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.032	-0.017	32.267	0.099	0.099	0.000	0.000	0.000	0.000
170	A	172	TRP	0	-0.066	-0.035	26.036	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.774	-0.877	25.013	-11.079	-11.079	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.042	0.037	28.649	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.081	-0.029	32.238	0.237	0.237	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.006	-0.011	33.541	0.228	0.228	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.731	-0.859	32.589	-8.272	-8.272	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.828	-0.916	27.333	-10.270	-10.270	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.050	-0.022	30.754	-0.172	-0.172	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.032	0.024	33.596	0.209	0.209	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.079	-0.032	35.047	0.234	0.234	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.013	-0.007	35.820	-0.202	-0.202	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.762	0.869	33.575	8.341	8.341	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.784	-0.860	40.513	-6.788	-6.788	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.005	-0.021	43.306	0.126	0.126	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.958	-0.957	46.147	-6.136	-6.136	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.100	-0.077	46.361	0.273	0.273	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.064	-0.024	47.570	0.018	0.018	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.020	-0.003	42.990	0.036	0.036	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.027	-0.032	37.148	-0.142	-0.142	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.044	-0.007	38.435	-0.240	-0.240	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.753	-0.825	40.007	-6.957	-6.957	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.016	0.000	41.022	-0.110	-0.110	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.087	-0.069	42.400	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.838	0.918	37.178	7.459	7.459	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.005	0.004	37.346	-0.236	-0.236	0.000	0.000	0.000	0.000
195	A	197	HIS	1	0.790	0.878	36.532	7.769	7.769	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.881	-0.914	38.607	-6.730	-6.730	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.044	-0.042	35.366	-0.152	-0.152	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.105	-0.064	38.207	-0.138	-0.138	0.000	0.000	0.000	0.000
199	A	201	HIS	0	-0.004	0.015	35.708	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.000	-0.027	39.192	0.115	0.115	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.009	-0.002	39.432	-0.106	-0.106	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.792	0.892	39.278	7.319	7.319	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.067	-0.045	36.788	0.185	0.185	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.065	-0.039	35.358	0.044	0.044	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.827	-0.885	40.187	-6.580	-6.580	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.061	-0.051	37.969	0.014	0.014	0.000	0.000	0.000	0.000
207	A	209	PRO	0	0.074	0.047	40.188	-0.135	-0.135	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.036	0.035	39.659	-0.161	-0.161	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.045	0.026	38.963	0.155	0.155	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.039	-0.011	31.632	0.274	0.274	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.049	-0.022	36.348	0.112	0.112	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.071	-0.036	33.052	0.106	0.106	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.718	-0.820	33.105	-8.354	-8.354	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.010	-0.011	29.502	-0.161	-0.161	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.026	-0.016	26.383	0.008	0.008	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.023	-0.008	23.467	-0.156	-0.156	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.015	-0.034	18.760	-0.834	-0.834	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.723	0.841	22.393	9.614	9.614	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.023	-0.023	22.625	0.395	0.395	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.006	-0.006	22.044	-0.469	-0.469	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.009	0.015	15.605	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.037	-0.003	18.785	0.351	0.351	0.000	0.000	0.000	0.000
223	A	225	TYR	0	0.003	-0.017	15.869	-0.864	-0.864	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.032	-0.006	19.031	0.478	0.478	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.041	0.017	19.547	-0.579	-0.579	0.000	0.000	0.000	0.000
226	A	228	GLY	0	0.004	0.014	21.851	0.254	0.254	0.000	0.000	0.000	0.000
227	A	229	MET	0	-0.016	0.007	20.088	-0.235	-0.235	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.005	0.006	24.581	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.751	-0.858	26.493	-10.237	-10.237	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.814	0.893	27.009	8.680	8.680	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.025	0.024	26.178	-0.066	-0.066	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.811	0.874	21.617	10.548	10.548	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.801	-0.846	22.519	-10.882	-10.882	0.000	0.000	0.000	0.000
234	A	236	PHE	0	-0.001	-0.007	24.459	-0.163	-0.163	0.000	0.000	0.000	0.000
235	A	237	ALA	0	0.002	-0.007	19.967	-0.180	-0.180	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.022	0.003	19.654	-0.406	-0.406	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.804	0.916	20.730	9.220	9.220	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.010	0.006	22.153	-0.216	-0.216	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.050	-0.006	18.377	-0.105	-0.105	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.760	-0.874	15.012	-14.323	-14.323	0.000	0.000	0.000	0.000
241	A	243	CYS	0	-0.031	0.003	13.482	-1.322	-1.322	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.009	0.000	14.514	1.022	1.022	0.000	0.000	0.000	0.000
243	A	245	PHE	0	-0.040	-0.021	15.251	-0.782	-0.782	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.008	-0.012	15.243	0.810	0.810	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.005	-0.005	18.338	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.024	-0.010	20.282	-0.114	-0.114	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.860	0.909	19.507	11.136	11.136	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.836	-0.880	18.994	-12.509	-12.509	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.061	0.026	14.909	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.795	-0.908	16.920	-14.751	-14.751	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.067	-0.049	19.565	0.265	0.265	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.041	-0.018	15.007	0.063	0.063	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.907	0.960	15.164	16.060	16.060	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.015	0.002	16.381	0.116	0.116	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.011	-0.020	18.777	0.363	0.363	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.004	0.003	12.948	0.218	0.218	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.849	-0.923	15.961	-16.029	-16.029	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.855	-0.899	17.928	-10.894	-10.894	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.003	-0.006	17.461	0.484	0.484	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.882	0.943	9.890	20.363	20.363	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.825	0.893	17.573	12.057	12.057	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.714	0.836	21.096	11.117	11.117	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.062	0.030	18.871	0.478	0.478	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.975	0.984	20.612	12.572	12.572	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.760	0.877	22.359	10.758	10.758	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.052	-0.063	23.326	0.594	0.594	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.015	-0.002	23.394	0.103	0.103	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.794	0.898	17.748	13.020	13.020	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.025	-0.031	13.509	0.228	0.228	0.000	0.000	0.000	0.000
270	A	272	PRO	0	-0.020	-0.025	14.129	-0.198	-0.198	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.835	-0.893	10.060	-21.255	-21.255	0.000	0.000	0.000	0.000
272	A	274	HIS	0	-0.132	-0.076	10.675	-1.472	-1.472	0.000	0.000	0.000	0.000
273	A	275	ILE	0	-0.031	-0.023	12.478	0.998	0.998	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.862	0.951	6.018	24.325	24.325	0.000	0.000	0.000	0.000
275	A	277	MET	0	-0.045	-0.016	10.483	1.784	1.784	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.004	-0.013	10.954	-1.495	-1.495	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.041	0.026	13.009	0.976	0.976	0.000	0.000	0.000	0.000
278	A	280	GLY	0	0.008	-0.001	15.216	-0.169	-0.169	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.022	-0.017	15.193	-0.127	-0.127	0.000	0.000	0.000	0.000
280	A	282	CYS	0	-0.052	-0.004	18.141	0.272	0.272	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.025	0.003	17.569	-0.262	-0.262	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.000	0.009	20.934	0.397	0.397	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.015	0.002	20.002	-0.255	-0.255	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.060	0.028	23.465	0.508	0.508	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.833	0.894	23.870	10.231	10.231	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.045	-0.038	24.951	-0.173	-0.173	0.000	0.000	0.000	0.000
287	A	289	HIS	0	0.030	-0.003	25.923	-0.428	-0.428	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.855	-0.939	26.860	-9.749	-9.749	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.735	-0.824	27.922	-10.718	-10.718	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.028	-0.001	25.403	0.054	0.054	0.000	0.000	0.000	0.000
291	A	293	MET	0	0.008	0.003	27.399	0.001	0.001	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.934	-0.962	30.269	-8.686	-8.686	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.814	0.888	26.710	11.205	11.205	0.000	0.000	0.000	0.000
294	A	296	LEU	0	0.015	0.008	27.696	0.142	0.142	0.000	0.000	0.000	0.000
295	A	297	ASN	0	0.015	-0.006	30.276	0.149	0.149	0.000	0.000	0.000	0.000
296	A	298	SER	0	-0.027	-0.015	33.439	0.298	0.298	0.000	0.000	0.000	0.000
297	A	299	PHE	0	0.010	-0.013	27.116	0.127	0.127	0.000	0.000	0.000	0.000
298	A	300	GLN	0	0.010	-0.005	32.791	-0.070	-0.070	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.878	0.948	34.341	7.792	7.792	0.000	0.000	0.000	0.000
300	A	302	TYR	0	-0.011	-0.008	35.815	0.250	0.250	0.000	0.000	0.000	0.000
301	A	303	TRP	0	-0.034	-0.021	28.649	-0.050	-0.050	0.000	0.000	0.000	0.000
302	A	304	SER	0	-0.023	-0.037	35.215	0.187	0.187	0.000	0.000	0.000	0.000
303	A	305	LEU	0	0.009	0.014	37.091	-0.081	-0.081	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.750	-0.846	38.241	-6.755	-6.755	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.032	0.009	37.953	0.040	0.040	0.000	0.000	0.000	0.000
306	A	308	HIS	0	0.010	0.010	31.845	-0.168	-0.168	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.022	0.001	35.627	-0.109	-0.109	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.006	0.001	38.386	0.046	0.046	0.000	0.000	0.000	0.000
309	A	311	HIS	0	-0.033	-0.009	29.687	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	312	TYR	0	0.058	0.013	33.461	-0.151	-0.151	0.000	0.000	0.000	0.000
311	A	313	GLY	0	0.019	0.028	35.067	0.005	0.005	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.035	-0.033	37.175	0.068	0.068	0.000	0.000	0.000	0.000
313	A	315	GLY	0	-0.004	-0.003	33.092	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.067	-0.045	33.131	-0.107	-0.107	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.015	0.022	35.462	0.075	0.075	0.000	0.000	0.000	0.000
316	A	318	TYR	0	-0.007	-0.014	36.867	0.185	0.185	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.740	-0.861	39.992	-6.647	-6.647	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.014	-0.006	37.950	0.146	0.146	0.000	0.000	0.000	0.000
319	A	321	SER	0	-0.089	-0.054	42.438	0.116	0.116	0.000	0.000	0.000	0.000
320	A	322	LYS	1	0.794	0.898	45.769	6.440	6.440	0.000	0.000	0.000	0.000
321	A	323	TYR	0	0.012	0.012	43.451	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	324	SER	0	0.007	0.009	46.866	0.012	0.012	0.000	0.000	0.000	0.000
323	A	325	SER	0	0.022	-0.010	44.659	-0.149	-0.149	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.051	-0.033	44.455	-0.194	-0.194	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.800	-0.878	45.163	-6.262	-6.262	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.021	-0.022	40.480	-0.117	-0.117	0.000	0.000	0.000	0.000
327	A	329	ILE	0	-0.032	0.006	37.990	0.078	0.078	0.000	0.000	0.000	0.000
328	A	330	GLY	0	0.020	0.018	36.288	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	331	SER	0	-0.050	-0.043	35.904	0.037	0.037	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.014	0.010	34.203	0.009	0.009	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.063	0.032	37.696	0.041	0.041	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.031	0.000	39.273	-0.185	-0.185	0.000	0.000	0.000	0.000
333	A	335	GLY	0	0.028	0.015	40.456	-0.078	-0.078	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.905	-0.946	34.837	-8.309	-8.309	0.000	0.000	0.000	0.000
335	A	337	ILE	0	-0.017	-0.010	35.673	-0.213	-0.213	0.000	0.000	0.000	0.000
336	A	338	ILE	0	-0.003	-0.007	35.950	-0.171	-0.171	0.000	0.000	0.000	0.000
337	A	339	ASN	0	-0.025	-0.006	36.323	0.002	0.002	0.000	0.000	0.000	0.000
338	A	340	ASN	0	-0.026	-0.022	32.349	-0.093	-0.093	0.000	0.000	0.000	0.000
339	A	341	MET	0	-0.007	0.015	32.371	-0.268	-0.268	0.000	0.000	0.000	0.000
340	A	342	SER	0	-0.088	-0.044	33.824	-0.064	-0.064	0.000	0.000	0.000	0.000
341	A	343	LYS	1	0.872	0.929	29.500	9.583	9.583	0.000	0.000	0.000	0.000
342	A	344	LEU	0	0.049	0.021	28.381	-0.206	-0.206	0.000	0.000	0.000	0.000
343	A	345	ASP	-1	-0.877	-0.917	25.873	-10.351	-10.351	0.000	0.000	0.000	0.000
344	A	346	GLY	0	0.011	0.014	26.727	-0.164	-0.164	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.815	0.921	25.841	9.530	9.530	0.000	0.000	0.000	0.000
346	A	348	TRP	0	0.024	0.011	24.381	-0.276	-0.276	0.000	0.000	0.000	0.000
347	A	349	PHE	0	0.018	-0.002	20.324	-0.249	-0.249	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.853	0.933	17.138	14.289	14.289	0.000	0.000	0.000	0.000
349	A	351	LEU	0	0.024	0.021	19.883	-0.172	-0.172	0.000	0.000	0.000	0.000
350	A	352	SER	0	-0.068	-0.058	18.502	-0.186	-0.186	0.000	0.000	0.000	0.000
351	A	353	VAL	0	0.044	0.009	20.574	0.189	0.189	0.000	0.000	0.000	0.000
352	A	354	GLY	0	0.050	0.028	22.946	0.002	0.002	0.000	0.000	0.000	0.000
353	A	355	THR	0	0.021	0.020	21.491	-0.113	-0.113	0.000	0.000	0.000	0.000
354	A	356	PRO	0	0.053	0.009	17.699	-0.406	-0.406	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.822	0.917	15.684	17.059	17.059	0.000	0.000	0.000	0.000
356	A	358	LYS	1	0.927	0.974	15.737	12.207	12.207	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.025	0.013	15.889	-0.418	-0.418	0.000	0.000	0.000	0.000
358	A	360	ALA	0	0.018	0.005	11.954	-0.627	-0.627	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.784	-0.870	11.898	-20.024	-20.024	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.822	-0.891	13.332	-14.779	-14.779	0.000	0.000	0.000	0.000
361	A	363	MET	0	-0.044	-0.017	10.983	-0.014	-0.014	0.000	0.000	0.000	0.000
362	A	364	GLN	0	-0.020	-0.020	7.799	0.987	0.987	0.000	0.000	0.000	0.000
363	A	365	TYR	0	-0.061	-0.046	9.315	-0.653	-0.653	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.021	-0.019	11.911	0.287	0.287	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.025	-0.014	5.305	0.134	0.134	0.000	0.000	0.000	0.000
366	A	368	GLU	-1	-0.897	-0.948	6.878	-32.855	-32.855	0.000	0.000	0.000	0.000
367	A	369	GLU	-1	-0.848	-0.899	8.706	-18.042	-18.042	0.000	0.000	0.000	0.000
368	A	370	ALA	0	-0.062	-0.042	11.516	1.503	1.503	0.000	0.000	0.000	0.000
369	A	371	GLY	0	0.022	0.024	9.053	0.764	0.764	0.000	0.000	0.000	0.000
370	A	372	ILE	0	-0.065	-0.027	9.572	0.475	0.475	0.000	0.000	0.000	0.000
371	A	373	ASP	-1	-0.772	-0.885	6.498	-26.243	-26.243	0.000	0.000	0.000	0.000
372	A	374	GLY	0	0.005	-0.014	6.828	-1.945	-1.945	0.000	0.000	0.000	0.000
373	A	375	PHE	0	-0.030	-0.004	9.442	1.305	1.305	0.000	0.000	0.000	0.000
374	A	376	ASN	0	0.009	-0.008	12.944	-0.084	-0.084	0.000	0.000	0.000	0.000
375	A	377	LEU	0	0.000	0.012	16.345	0.501	0.501	0.000	0.000	0.000	0.000
376	A	378	VAL	0	-0.016	-0.018	18.253	0.503	0.503	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.004	0.015	21.931	0.101	0.101	0.000	0.000	0.000	0.000
378	A	380	TYR	0	-0.042	-0.058	24.944	0.193	0.193	0.000	0.000	0.000	0.000
379	A	381	VAL	0	-0.002	0.000	27.346	0.377	0.377	0.000	0.000	0.000	0.000
380	A	382	SER	0	-0.002	0.007	27.515	-0.312	-0.312	0.000	0.000	0.000	0.000
381	A	383	PRO	0	0.057	0.014	26.769	0.329	0.329	0.000	0.000	0.000	0.000
382	A	384	GLY	0	0.053	0.016	25.862	-0.429	-0.429	0.000	0.000	0.000	0.000
383	A	385	THR	0	0.020	0.000	22.985	-0.169	-0.169	0.000	0.000	0.000	0.000
384	A	386	PHE	0	0.018	0.004	21.126	-0.622	-0.622	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.021	0.007	21.198	-0.537	-0.537	0.000	0.000	0.000	0.000
386	A	388	ASP	-1	-0.807	-0.889	22.289	-11.878	-11.878	0.000	0.000	0.000	0.000
387	A	389	PHE	0	-0.011	-0.018	13.686	-0.406	-0.406	0.000	0.000	0.000	0.000
388	A	390	ILE	0	-0.021	-0.014	17.639	-0.935	-0.935	0.000	0.000	0.000	0.000
389	A	391	GLU	-1	-0.890	-0.928	18.445	-12.648	-12.648	0.000	0.000	0.000	0.000
390	A	392	LEU	0	-0.043	-0.027	19.610	-0.182	-0.182	0.000	0.000	0.000	0.000
391	A	393	VAL	0	-0.049	-0.021	14.614	-0.507	-0.507	0.000	0.000	0.000	0.000
392	A	394	VAL	0	0.009	0.017	13.161	-1.379	-1.379	0.000	0.000	0.000	0.000
393	A	395	PRO	0	0.051	0.024	12.577	-1.619	-1.619	0.000	0.000	0.000	0.000
394	A	396	GLU	-1	-0.806	-0.885	13.275	-20.810	-20.810	0.000	0.000	0.000	0.000
395	A	397	LEU	0	0.023	0.003	8.930	-1.457	-1.457	0.000	0.000	0.000	0.000
396	A	398	GLN	0	-0.038	-0.034	8.384	-2.412	-2.412	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.842	0.920	8.929	16.504	16.504	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.740	0.849	8.115	22.169	22.169	0.000	0.000	0.000	0.000
399	A	401	GLY	0	-0.005	0.007	5.106	-4.209	-4.209	0.000	0.000	0.000	0.000
400	A	402	LEU	0	0.028	0.027	3.814	-6.258	-5.770	0.004	-0.122	-0.371	-0.001
401	A	403	TYR	0	0.001	0.001	5.382	-0.137	-0.128	-0.001	-0.007	-0.001	0.000
402	A	404	ARG	1	0.807	0.888	6.874	20.323	20.323	0.000	0.000	0.000	0.000
403	A	405	VAL	0	0.033	0.012	8.392	1.446	1.446	0.000	0.000	0.000	0.000
404	A	406	ASP	-1	-0.806	-0.910	11.126	-15.137	-15.137	0.000	0.000	0.000	0.000
405	A	407	TYR	0	-0.052	-0.053	11.246	-1.517	-1.517	0.000	0.000	0.000	0.000
406	A	408	GLU	-1	-0.899	-0.935	8.984	-25.171	-25.171	0.000	0.000	0.000	0.000
407	A	409	GLU	-1	-0.895	-0.948	12.781	-13.777	-13.777	0.000	0.000	0.000	0.000
408	A	410	GLY	0	0.058	0.038	15.914	-0.405	-0.405	0.000	0.000	0.000	0.000
409	A	411	THR	0	-0.038	-0.031	17.367	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	412	TYR	0	0.003	-0.034	13.375	-1.146	-1.146	0.000	0.000	0.000	0.000
411	A	413	ARG	1	0.792	0.882	13.886	12.514	12.514	0.000	0.000	0.000	0.000
412	A	414	GLU	-1	-0.743	-0.837	13.153	-16.034	-16.034	0.000	0.000	0.000	0.000
413	A	415	LYS	1	0.743	0.863	11.361	15.220	15.220	0.000	0.000	0.000	0.000
414	A	416	LEU	0	-0.030	0.002	9.441	-1.577	-1.577	0.000	0.000	0.000	0.000
415	A	417	PHE	0	-0.037	-0.025	8.508	-1.770	-1.770	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.023	0.033	10.318	-0.383	-0.383	0.000	0.000	0.000	0.000
417	A	419	LYS	1	0.765	0.844	11.169	17.037	17.037	0.000	0.000	0.000	0.000
418	A	420	GLY	0	-0.010	-0.003	14.615	-0.134	-0.134	0.000	0.000	0.000	0.000
419	A	421	ASN	0	-0.047	-0.017	12.740	1.519	1.519	0.000	0.000	0.000	0.000
420	A	422	TYR	0	0.009	0.005	16.324	0.107	0.107	0.000	0.000	0.000	0.000
421	A	423	ARG	1	0.802	0.895	18.605	11.272	11.272	0.000	0.000	0.000	0.000
422	A	424	LEU	0	-0.017	0.002	18.923	-0.409	-0.409	0.000	0.000	0.000	0.000
423	A	425	PRO	0	0.074	0.039	16.001	0.392	0.392	0.000	0.000	0.000	0.000
424	A	426	ASP	-1	-0.852	-0.940	18.968	-11.572	-11.572	0.000	0.000	0.000	0.000
425	A	427	ASP	-1	-0.835	-0.904	18.572	-13.733	-13.733	0.000	0.000	0.000	0.000
426	A	428	HIS	0	-0.031	-0.017	19.043	0.516	0.516	0.000	0.000	0.000	0.000
427	A	429	ILE	0	-0.006	-0.014	21.764	0.410	0.410	0.000	0.000	0.000	0.000
428	A	430	ALA	0	-0.002	-0.009	23.838	0.388	0.388	0.000	0.000	0.000	0.000
429	A	431	ALA	0	0.022	0.017	23.550	0.323	0.323	0.000	0.000	0.000	0.000
430	A	432	ARG	1	0.916	0.958	25.610	10.295	10.295	0.000	0.000	0.000	0.000
431	A	433	TYR	0	-0.079	-0.061	28.823	0.250	0.250	0.000	0.000	0.000	0.000
432	A	434	ARG	1	0.776	0.891	22.154	11.633	11.633	0.000	0.000	0.000	0.000
433	A	435	ASN	0	-0.028	0.003	30.102	0.395	0.395	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)