FMO DATABASE

FMODB ID: 76KQK

Calculation Name: 3CQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CQF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7624805.479282
FMO2-HF: Nuclear repulsion	7445080.184504
FMO2-HF: Total energy	-179725.294778
FMO2-MP2: Total energy	-180258.4464

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:46:LYS)

Summations of interaction energy for fragment #1(A:46: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.
-87.392	-82.024	11.451	-8.56	-8.26	-0.077

Interaction energy analysis for fragmet #1(A:46:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.913

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	48	ALA	0	0.061	0.033	2.988	2.591	5.977	0.125	-1.560	-1.952	0.007
4	A	49	SER	0	-0.003	-0.004	3.416	5.100	5.836	0.012	-0.222	-0.526	0.001
5	A	50	ASP	-1	-0.857	-0.946	4.897	-36.555	-36.415	-0.001	-0.019	-0.120	0.000
6	A	51	ILE	0	-0.040	-0.007	6.851	3.330	3.330	0.000	0.000	0.000	0.000
7	A	52	ASN	0	0.067	0.027	7.272	3.110	3.110	0.000	0.000	0.000	0.000
8	A	53	THR	0	0.020	0.027	8.601	2.767	2.767	0.000	0.000	0.000	0.000
9	A	54	GLY	0	0.035	0.002	10.864	1.820	1.820	0.000	0.000	0.000	0.000
10	A	55	ILE	0	-0.013	-0.017	12.520	1.796	1.796	0.000	0.000	0.000	0.000
11	A	56	ALA	0	-0.016	-0.011	13.386	1.468	1.468	0.000	0.000	0.000	0.000
12	A	57	ASN	0	-0.086	-0.046	14.890	1.944	1.944	0.000	0.000	0.000	0.000
13	A	58	LEU	0	-0.006	0.033	16.993	0.874	0.874	0.000	0.000	0.000	0.000
14	A	59	LYS	1	0.849	0.909	19.623	14.631	14.631	0.000	0.000	0.000	0.000
15	A	60	TYR	0	-0.011	-0.014	21.161	-0.383	-0.383	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.782	-0.897	25.925	-10.015	-10.015	0.000	0.000	0.000	0.000
17	A	62	SER	0	-0.007	-0.014	28.017	0.068	0.068	0.000	0.000	0.000	0.000
18	A	63	ARG	1	0.902	0.949	29.560	8.703	8.703	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.921	-0.947	30.832	-9.513	-9.513	0.000	0.000	0.000	0.000
20	A	65	ILE	0	-0.130	-0.053	25.667	0.006	0.006	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.095	-0.047	27.788	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	67	ALA	0	0.021	0.025	30.993	0.226	0.226	0.000	0.000	0.000	0.000
23	A	68	VAL	0	-0.008	-0.006	34.675	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	69	ASN	0	-0.057	-0.046	37.313	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	70	GLY	0	-0.006	0.014	40.830	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.915	-0.975	44.086	-7.224	-7.224	0.000	0.000	0.000	0.000
27	A	72	LYS	1	0.889	0.938	46.170	6.844	6.844	0.000	0.000	0.000	0.000
28	A	73	VAL	0	-0.010	0.009	48.802	0.060	0.060	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.847	-0.910	51.773	-5.824	-5.824	0.000	0.000	0.000	0.000
30	A	75	SER	0	-0.116	-0.068	54.857	0.091	0.091	0.000	0.000	0.000	0.000
31	A	76	PHE	0	0.056	0.023	57.074	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.038	0.012	60.801	0.018	0.018	0.000	0.000	0.000	0.000
33	A	78	PRO	0	-0.020	-0.019	62.678	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	79	LYS	1	0.936	0.989	64.021	4.658	4.658	0.000	0.000	0.000	0.000
35	A	80	GLU	-1	-0.852	-0.927	66.830	-4.798	-4.798	0.000	0.000	0.000	0.000
36	A	81	SER	0	-0.019	-0.006	68.893	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	82	ILE	0	0.018	0.020	68.654	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	83	ASN	0	0.021	0.007	71.889	0.006	0.006	0.000	0.000	0.000	0.000
39	A	84	SER	0	0.063	0.018	70.541	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	85	ASN	0	-0.039	-0.016	70.124	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	86	GLY	0	0.034	0.022	73.789	0.043	0.043	0.000	0.000	0.000	0.000
42	A	87	LYS	1	0.796	0.897	71.589	4.560	4.560	0.000	0.000	0.000	0.000
43	A	88	PHE	0	0.012	0.009	73.949	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	89	VAL	0	-0.027	-0.021	68.326	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	90	VAL	0	0.040	0.012	68.621	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	91	VAL	0	-0.022	-0.020	64.312	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.897	-0.950	63.627	-4.901	-4.901	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.786	0.893	60.339	5.079	5.079	0.000	0.000	0.000	0.000
49	A	94	GLU	-1	-0.933	-0.955	57.213	-5.524	-5.524	0.000	0.000	0.000	0.000
50	A	95	LYS	1	0.870	0.970	53.515	5.760	5.760	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.910	0.957	52.256	5.777	5.777	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.038	-0.006	47.612	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.064	-0.010	45.326	0.016	0.016	0.000	0.000	0.000	0.000
54	A	99	THR	0	-0.021	-0.022	41.712	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	100	THR	0	-0.036	-0.015	39.538	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	101	SER	0	0.013	-0.019	36.613	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	102	PRO	0	-0.001	0.024	35.649	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	103	VAL	0	0.044	0.011	32.214	-0.250	-0.250	0.000	0.000	0.000	0.000
59	A	104	ASP	-1	-0.929	-0.960	32.763	-9.146	-9.146	0.000	0.000	0.000	0.000
60	A	105	ILE	0	-0.060	-0.025	29.732	0.239	0.239	0.000	0.000	0.000	0.000
61	A	106	LEU	0	0.000	0.009	32.838	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	107	ILE	0	0.007	-0.015	30.205	-0.367	-0.367	0.000	0.000	0.000	0.000
63	A	108	ILE	0	-0.051	-0.012	33.300	0.279	0.279	0.000	0.000	0.000	0.000
64	A	109	ASP	-1	-0.812	-0.868	33.590	-8.593	-8.593	0.000	0.000	0.000	0.000
65	A	110	SER	0	0.004	-0.016	33.861	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	111	VAL	0	-0.129	-0.048	28.870	-0.295	-0.295	0.000	0.000	0.000	0.000
67	A	112	VAL	0	0.121	0.078	29.857	-0.353	-0.353	0.000	0.000	0.000	0.000
68	A	113	ASN	0	0.024	0.001	27.087	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	114	ARG	1	0.845	0.926	24.729	10.916	10.916	0.000	0.000	0.000	0.000
70	A	115	THR	0	-0.015	-0.010	24.417	-0.657	-0.657	0.000	0.000	0.000	0.000
71	A	116	TYR	0	0.005	0.021	19.208	0.349	0.349	0.000	0.000	0.000	0.000
72	A	117	PRO	0	0.045	0.016	23.781	-0.476	-0.476	0.000	0.000	0.000	0.000
73	A	118	GLY	0	0.098	0.034	20.483	-0.292	-0.292	0.000	0.000	0.000	0.000
74	A	119	ALA	0	-0.048	-0.005	18.831	-1.173	-1.173	0.000	0.000	0.000	0.000
75	A	120	VAL	0	-0.005	0.009	15.401	0.079	0.079	0.000	0.000	0.000	0.000
76	A	121	GLN	0	-0.036	-0.039	18.596	0.223	0.223	0.000	0.000	0.000	0.000
77	A	122	LEU	0	-0.017	0.000	18.629	-0.363	-0.363	0.000	0.000	0.000	0.000
78	A	123	ALA	0	0.001	0.007	21.965	0.668	0.668	0.000	0.000	0.000	0.000
79	A	124	ASN	0	0.051	0.015	24.361	0.401	0.401	0.000	0.000	0.000	0.000
80	A	125	LYS	1	1.044	1.017	27.052	9.443	9.443	0.000	0.000	0.000	0.000
81	A	126	ALA	0	0.028	0.004	28.028	0.287	0.287	0.000	0.000	0.000	0.000
82	A	127	PHE	0	0.006	0.012	25.567	0.107	0.107	0.000	0.000	0.000	0.000
83	A	128	ALA	0	-0.055	-0.022	28.710	0.267	0.267	0.000	0.000	0.000	0.000
84	A	129	ASP	-1	-0.864	-0.940	31.683	-8.768	-8.768	0.000	0.000	0.000	0.000
85	A	130	ASN	0	-0.129	-0.068	32.032	0.463	0.463	0.000	0.000	0.000	0.000
86	A	131	GLN	0	0.031	0.012	30.348	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	132	PRO	0	0.029	0.041	25.525	-0.230	-0.230	0.000	0.000	0.000	0.000
88	A	133	SER	0	-0.021	-0.019	22.956	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	134	LEU	0	-0.005	-0.010	19.449	-0.340	-0.340	0.000	0.000	0.000	0.000
90	A	135	LEU	0	-0.049	-0.028	14.186	0.194	0.194	0.000	0.000	0.000	0.000
91	A	136	VAL	0	0.019	0.032	15.457	-1.031	-1.031	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.025	-0.012	10.737	-0.834	-0.834	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.922	0.974	8.920	28.429	28.429	0.000	0.000	0.000	0.000
94	A	139	ARG	1	0.862	0.935	9.866	17.833	17.833	0.000	0.000	0.000	0.000
95	A	140	LYS	1	0.884	0.962	6.657	34.543	34.543	0.000	0.000	0.000	0.000
96	A	141	PRO	0	0.029	0.026	11.775	0.967	0.967	0.000	0.000	0.000	0.000
97	A	142	LEU	0	-0.022	-0.017	15.395	-0.453	-0.453	0.000	0.000	0.000	0.000
98	A	143	ASN	0	-0.012	-0.009	18.014	0.523	0.523	0.000	0.000	0.000	0.000
99	A	144	ILE	0	-0.010	-0.002	21.563	-0.101	-0.101	0.000	0.000	0.000	0.000
100	A	145	SER	0	0.034	0.006	24.343	0.150	0.150	0.000	0.000	0.000	0.000
101	A	146	ILE	0	-0.044	0.007	27.874	0.125	0.125	0.000	0.000	0.000	0.000
102	A	147	ASP	-1	-0.763	-0.881	31.154	-9.109	-9.109	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.035	0.004	34.234	0.254	0.254	0.000	0.000	0.000	0.000
104	A	149	PRO	0	-0.025	-0.005	36.984	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	150	GLY	0	0.069	0.011	39.935	0.049	0.049	0.000	0.000	0.000	0.000
106	A	151	MET	0	-0.043	-0.008	36.609	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	152	ARG	0	0.031	0.015	34.230	0.108	0.108	0.000	0.000	0.000	0.000
108	A	153	LYS	1	0.937	0.960	32.490	8.580	8.580	0.000	0.000	0.000	0.000
109	A	154	GLU	-1	-0.846	-0.901	31.246	-9.071	-9.071	0.000	0.000	0.000	0.000
110	A	155	ASN	0	0.004	0.000	30.787	-0.162	-0.162	0.000	0.000	0.000	0.000
111	A	156	THR	0	0.011	-0.004	25.321	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	157	ILE	0	0.036	0.031	24.143	0.071	0.071	0.000	0.000	0.000	0.000
113	A	158	THR	0	-0.077	-0.028	19.853	-0.397	-0.397	0.000	0.000	0.000	0.000
114	A	159	VAL	0	-0.002	-0.009	20.078	0.097	0.097	0.000	0.000	0.000	0.000
115	A	160	GLN	0	0.038	0.005	17.096	-1.855	-1.855	0.000	0.000	0.000	0.000
116	A	161	ASN	0	0.008	0.005	15.027	-2.203	-2.203	0.000	0.000	0.000	0.000
117	A	162	PRO	0	0.046	0.048	15.455	1.090	1.090	0.000	0.000	0.000	0.000
118	A	163	THR	0	-0.025	-0.033	17.328	0.032	0.032	0.000	0.000	0.000	0.000
119	A	164	TYR	0	0.086	0.027	19.559	0.418	0.418	0.000	0.000	0.000	0.000
120	A	165	GLY	0	-0.012	-0.005	23.100	0.271	0.271	0.000	0.000	0.000	0.000
121	A	166	ASN	0	-0.024	-0.011	19.734	0.876	0.876	0.000	0.000	0.000	0.000
122	A	167	VAL	0	-0.017	0.001	21.355	0.306	0.306	0.000	0.000	0.000	0.000
123	A	168	ALA	0	-0.026	-0.018	23.944	0.355	0.355	0.000	0.000	0.000	0.000
124	A	169	GLY	0	0.070	0.030	26.889	0.335	0.335	0.000	0.000	0.000	0.000
125	A	170	ALA	0	0.028	0.007	25.074	0.227	0.227	0.000	0.000	0.000	0.000
126	A	171	VAL	0	-0.032	-0.027	27.168	0.313	0.313	0.000	0.000	0.000	0.000
127	A	172	ASP	-1	-0.892	-0.954	29.508	-9.532	-9.532	0.000	0.000	0.000	0.000
128	A	173	ASP	-1	-0.969	-0.964	29.356	-10.138	-10.138	0.000	0.000	0.000	0.000
129	A	174	LEU	0	-0.029	-0.028	29.105	0.382	0.382	0.000	0.000	0.000	0.000
130	A	175	VAL	0	0.001	-0.002	32.499	0.324	0.324	0.000	0.000	0.000	0.000
131	A	176	SER	0	-0.054	-0.033	35.246	0.341	0.341	0.000	0.000	0.000	0.000
132	A	177	THR	0	0.018	0.025	34.280	0.169	0.169	0.000	0.000	0.000	0.000
133	A	178	TRP	0	-0.023	0.026	36.605	0.251	0.251	0.000	0.000	0.000	0.000
134	A	179	ASN	0	-0.090	-0.074	38.551	0.265	0.265	0.000	0.000	0.000	0.000
135	A	180	GLU	-1	-0.950	-0.971	40.132	-7.179	-7.179	0.000	0.000	0.000	0.000
136	A	181	LYS	1	0.797	0.877	36.731	8.683	8.683	0.000	0.000	0.000	0.000
137	A	182	TYR	0	-0.093	-0.064	38.373	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	183	SER	0	-0.039	0.012	42.992	0.173	0.173	0.000	0.000	0.000	0.000
139	A	184	THR	0	0.047	0.028	44.289	0.079	0.079	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.079	-0.031	45.382	0.104	0.104	0.000	0.000	0.000	0.000
141	A	186	HIS	0	0.019	0.015	43.459	0.005	0.005	0.000	0.000	0.000	0.000
142	A	187	THR	0	0.015	-0.002	45.616	0.069	0.069	0.000	0.000	0.000	0.000
143	A	188	LEU	0	0.020	0.001	41.157	-0.111	-0.111	0.000	0.000	0.000	0.000
144	A	189	PRO	0	-0.032	0.002	42.137	0.157	0.157	0.000	0.000	0.000	0.000
145	A	190	ALA	0	0.039	0.009	43.704	-0.136	-0.136	0.000	0.000	0.000	0.000
146	A	191	ARG	1	0.875	0.955	36.064	8.422	8.422	0.000	0.000	0.000	0.000
147	A	192	MET	0	-0.006	-0.016	42.961	0.060	0.060	0.000	0.000	0.000	0.000
148	A	193	GLN	0	-0.004	0.003	36.562	0.090	0.090	0.000	0.000	0.000	0.000
149	A	194	TYR	0	-0.073	-0.061	42.274	0.043	0.043	0.000	0.000	0.000	0.000
150	A	195	THR	0	-0.006	-0.005	43.837	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	196	GLU	-1	-0.843	-0.895	46.677	-6.079	-6.079	0.000	0.000	0.000	0.000
152	A	197	SER	0	-0.032	-0.033	49.728	0.000	0.000	0.000	0.000	0.000	0.000
153	A	198	MET	0	-0.006	0.025	51.386	0.060	0.060	0.000	0.000	0.000	0.000
154	A	199	VAL	0	-0.035	-0.024	51.619	-0.143	-0.143	0.000	0.000	0.000	0.000
155	A	200	TYR	0	0.039	0.022	51.869	0.129	0.129	0.000	0.000	0.000	0.000
156	A	201	SER	0	0.090	0.025	49.296	0.038	0.038	0.000	0.000	0.000	0.000
157	A	202	LYS	1	0.863	0.945	46.318	6.390	6.390	0.000	0.000	0.000	0.000
158	A	203	SER	0	0.043	0.000	44.704	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	204	GLN	0	0.059	0.048	44.759	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	205	ILE	0	0.069	0.030	46.553	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	206	ALA	0	-0.017	-0.014	42.232	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	207	SER	0	0.004	0.019	41.767	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	208	ALA	0	-0.005	0.014	42.526	-0.113	-0.113	0.000	0.000	0.000	0.000
164	A	209	LEU	0	-0.035	-0.018	44.341	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	210	ASN	0	-0.005	0.002	37.292	-0.116	-0.116	0.000	0.000	0.000	0.000
166	A	211	VAL	0	0.015	0.017	39.959	-0.154	-0.154	0.000	0.000	0.000	0.000
167	A	212	ASN	0	0.000	-0.008	37.452	0.095	0.095	0.000	0.000	0.000	0.000
168	A	213	ALA	0	0.044	0.013	40.158	0.137	0.137	0.000	0.000	0.000	0.000
169	A	214	LYS	1	0.956	0.978	39.867	7.909	7.909	0.000	0.000	0.000	0.000
170	A	215	TYR	0	0.027	0.027	38.942	0.137	0.137	0.000	0.000	0.000	0.000
171	A	216	LEU	0	0.077	0.050	42.466	0.132	0.132	0.000	0.000	0.000	0.000
172	A	217	ASP	-1	-0.851	-0.934	45.321	-6.279	-6.279	0.000	0.000	0.000	0.000
173	A	218	ASN	0	-0.034	-0.021	45.054	0.167	0.167	0.000	0.000	0.000	0.000
174	A	219	SER	0	-0.053	-0.039	45.866	0.035	0.035	0.000	0.000	0.000	0.000
175	A	220	LEU	0	-0.058	-0.026	48.163	0.147	0.147	0.000	0.000	0.000	0.000
176	A	221	ASN	0	-0.014	0.002	50.585	0.067	0.067	0.000	0.000	0.000	0.000
177	A	222	ILE	0	-0.058	-0.034	49.756	0.160	0.160	0.000	0.000	0.000	0.000
178	A	223	ASP	-1	-0.734	-0.871	53.418	-5.520	-5.520	0.000	0.000	0.000	0.000
179	A	224	PHE	0	-0.016	-0.031	49.362	0.017	0.017	0.000	0.000	0.000	0.000
180	A	225	ASN	0	-0.054	-0.011	55.156	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	226	ALA	0	0.047	0.026	58.294	0.051	0.051	0.000	0.000	0.000	0.000
182	A	227	VAL	0	-0.129	-0.070	56.791	0.048	0.048	0.000	0.000	0.000	0.000
183	A	228	ALA	0	0.022	0.032	57.401	0.023	0.023	0.000	0.000	0.000	0.000
184	A	229	ASN	0	-0.061	-0.061	59.029	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	230	GLY	0	0.076	0.048	62.835	0.051	0.051	0.000	0.000	0.000	0.000
186	A	231	GLU	-1	-0.928	-0.969	63.757	-5.019	-5.019	0.000	0.000	0.000	0.000
187	A	232	LYS	1	0.886	0.941	58.425	5.495	5.495	0.000	0.000	0.000	0.000
188	A	233	LYS	1	0.949	0.985	60.260	5.115	5.115	0.000	0.000	0.000	0.000
189	A	234	VAL	0	0.018	0.010	54.759	0.017	0.017	0.000	0.000	0.000	0.000
190	A	235	MET	0	-0.057	-0.028	54.214	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	236	VAL	0	0.010	0.013	48.884	0.039	0.039	0.000	0.000	0.000	0.000
192	A	237	ALA	0	-0.008	-0.003	49.690	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	238	ALA	0	-0.022	-0.022	44.592	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	239	TYR	0	0.002	-0.010	46.050	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	240	LYS	1	0.911	0.954	38.901	7.994	7.994	0.000	0.000	0.000	0.000
196	A	241	GLN	0	0.026	0.030	42.133	-0.108	-0.108	0.000	0.000	0.000	0.000
197	A	242	ILE	0	-0.025	-0.012	37.463	-0.171	-0.171	0.000	0.000	0.000	0.000
198	A	243	PHE	0	-0.016	-0.013	38.906	0.116	0.116	0.000	0.000	0.000	0.000
199	A	244	TYR	0	-0.004	-0.013	33.569	0.108	0.108	0.000	0.000	0.000	0.000
200	A	245	THR	0	-0.100	-0.052	32.544	-0.141	-0.141	0.000	0.000	0.000	0.000
201	A	246	VAL	0	-0.007	0.023	26.948	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	247	SER	0	0.024	0.008	27.248	-0.157	-0.157	0.000	0.000	0.000	0.000
203	A	248	ALA	0	-0.019	-0.024	21.797	-0.169	-0.169	0.000	0.000	0.000	0.000
204	A	249	GLU	-1	-0.911	-0.954	19.556	-14.474	-14.474	0.000	0.000	0.000	0.000
205	A	250	LEU	0	0.008	0.003	19.624	-0.740	-0.740	0.000	0.000	0.000	0.000
206	A	251	PRO	0	-0.048	-0.003	14.687	0.049	0.049	0.000	0.000	0.000	0.000
207	A	252	ASN	0	0.040	-0.003	14.237	-0.410	-0.410	0.000	0.000	0.000	0.000
208	A	253	ASN	0	0.013	0.008	9.699	1.291	1.291	0.000	0.000	0.000	0.000
209	A	254	PRO	0	0.045	0.047	11.383	-1.052	-1.052	0.000	0.000	0.000	0.000
210	A	255	SER	0	-0.034	-0.036	7.521	-1.537	-1.537	0.000	0.000	0.000	0.000
211	A	256	ASP	-1	-0.909	-0.961	9.454	-25.813	-25.813	0.000	0.000	0.000	0.000
212	A	257	LEU	0	0.013	0.009	11.081	0.698	0.698	0.000	0.000	0.000	0.000
213	A	258	PHE	0	-0.054	-0.034	8.266	1.378	1.378	0.000	0.000	0.000	0.000
214	A	259	ASP	-1	-0.819	-0.913	6.467	-41.160	-41.160	0.000	0.000	0.000	0.000
215	A	260	ASN	0	0.009	-0.024	2.325	-2.585	-1.051	1.256	-1.085	-1.706	-0.006
216	A	261	SER	0	-0.076	-0.029	1.802	-40.252	-40.908	10.061	-5.618	-3.787	-0.079
217	A	262	VAL	0	0.007	0.022	4.133	4.883	5.036	-0.001	-0.036	-0.115	0.000
218	A	263	THR	0	0.012	0.006	4.674	-5.070	-4.995	-0.001	-0.020	-0.054	0.000
219	A	264	PHE	0	0.063	0.025	6.407	4.107	4.107	0.000	0.000	0.000	0.000
220	A	265	ASP	-1	-0.875	-0.924	9.561	-24.360	-24.360	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.869	-0.940	8.463	-29.436	-29.436	0.000	0.000	0.000	0.000
222	A	267	LEU	0	0.020	-0.005	10.464	2.589	2.589	0.000	0.000	0.000	0.000
223	A	268	THR	0	0.006	0.014	12.775	2.028	2.028	0.000	0.000	0.000	0.000
224	A	269	ARG	1	0.887	0.949	14.344	19.037	19.037	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.840	0.903	12.311	24.340	24.340	0.000	0.000	0.000	0.000
226	A	271	GLY	0	-0.048	-0.022	16.366	0.857	0.857	0.000	0.000	0.000	0.000
227	A	272	VAL	0	-0.055	-0.007	15.134	0.669	0.669	0.000	0.000	0.000	0.000
228	A	273	SER	0	0.046	0.013	17.781	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	274	ASN	0	0.045	0.011	20.116	-0.368	-0.368	0.000	0.000	0.000	0.000
230	A	275	SER	0	-0.008	0.008	22.762	0.394	0.394	0.000	0.000	0.000	0.000
231	A	276	ALA	0	-0.074	-0.047	22.716	0.497	0.497	0.000	0.000	0.000	0.000
232	A	277	PRO	0	0.061	0.058	19.859	-0.941	-0.941	0.000	0.000	0.000	0.000
233	A	278	PRO	0	0.015	0.003	16.737	0.422	0.422	0.000	0.000	0.000	0.000
234	A	279	VAL	0	0.016	0.000	19.268	0.225	0.225	0.000	0.000	0.000	0.000
235	A	280	MET	0	0.011	0.011	18.295	-0.562	-0.562	0.000	0.000	0.000	0.000
236	A	281	VAL	0	-0.040	-0.016	20.608	0.673	0.673	0.000	0.000	0.000	0.000
237	A	282	SER	0	0.020	0.001	23.385	-0.087	-0.087	0.000	0.000	0.000	0.000
238	A	283	ASN	0	0.001	-0.006	24.319	0.189	0.189	0.000	0.000	0.000	0.000
239	A	284	VAL	0	-0.017	0.006	27.247	0.053	0.053	0.000	0.000	0.000	0.000
240	A	285	ALA	0	0.045	0.015	29.802	0.084	0.084	0.000	0.000	0.000	0.000
241	A	286	TYR	0	0.014	-0.026	28.603	-0.095	-0.095	0.000	0.000	0.000	0.000
242	A	287	GLY	0	-0.004	-0.015	35.246	0.137	0.137	0.000	0.000	0.000	0.000
243	A	288	ARG	1	0.943	1.002	38.974	7.295	7.295	0.000	0.000	0.000	0.000
244	A	289	THR	0	-0.030	-0.006	40.873	0.048	0.048	0.000	0.000	0.000	0.000
245	A	290	VAL	0	-0.010	0.005	43.420	0.085	0.085	0.000	0.000	0.000	0.000
246	A	291	TYR	0	-0.039	-0.008	42.348	-0.080	-0.080	0.000	0.000	0.000	0.000
247	A	292	VAL	0	0.048	0.004	48.339	0.103	0.103	0.000	0.000	0.000	0.000
248	A	293	LYS	1	0.894	0.945	51.969	5.757	5.757	0.000	0.000	0.000	0.000
249	A	294	LEU	0	-0.012	0.000	54.115	0.106	0.106	0.000	0.000	0.000	0.000
250	A	295	GLU	-1	-0.909	-0.968	57.251	-5.463	-5.463	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.041	-0.066	59.652	0.093	0.093	0.000	0.000	0.000	0.000
252	A	297	THR	0	-0.015	-0.030	63.318	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	298	SER	0	0.032	0.033	66.121	0.028	0.028	0.000	0.000	0.000	0.000
254	A	299	LYS	1	0.973	0.974	65.530	4.705	4.705	0.000	0.000	0.000	0.000
255	A	300	SER	0	0.426	0.404	66.656	-0.042	-0.042	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.967	0.972	65.205	4.616	4.616	0.000	0.000	0.000	0.000
257	A	302	ASP	-1	-0.902	-0.947	64.056	-4.899	-4.899	0.000	0.000	0.000	0.000
258	A	303	VAL	0	-0.036	-0.018	60.862	-0.066	-0.066	0.000	0.000	0.000	0.000
259	A	304	GLN	0	0.083	0.017	56.145	-0.093	-0.093	0.000	0.000	0.000	0.000
260	A	305	ALA	0	-0.047	-0.019	59.803	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	306	ALA	0	0.037	0.026	60.914	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	307	PHE	0	0.043	0.006	57.763	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	308	LYS	1	0.903	0.958	53.655	5.903	5.903	0.000	0.000	0.000	0.000
264	A	309	ALA	0	-0.054	-0.022	57.162	-0.065	-0.065	0.000	0.000	0.000	0.000
265	A	310	LEU	0	0.017	0.019	59.345	0.007	0.007	0.000	0.000	0.000	0.000
266	A	311	LEU	0	-0.015	-0.002	53.148	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	312	LYS	1	0.901	0.953	55.025	5.774	5.774	0.000	0.000	0.000	0.000
268	A	313	ASN	0	0.013	0.013	56.489	0.008	0.008	0.000	0.000	0.000	0.000
269	A	314	ASN	0	0.084	0.035	59.323	-0.088	-0.088	0.000	0.000	0.000	0.000
270	A	315	SER	0	-0.028	-0.027	62.681	0.070	0.070	0.000	0.000	0.000	0.000
271	A	316	VAL	0	0.026	0.006	63.186	0.086	0.086	0.000	0.000	0.000	0.000
272	A	317	GLU	-1	-0.875	-0.930	62.536	-5.069	-5.069	0.000	0.000	0.000	0.000
273	A	318	THR	0	-0.064	-0.026	65.937	0.077	0.077	0.000	0.000	0.000	0.000
274	A	319	SER	0	0.018	0.004	68.452	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	320	GLY	0	-0.014	-0.013	70.148	0.062	0.062	0.000	0.000	0.000	0.000
276	A	321	GLN	0	-0.005	0.009	67.168	0.044	0.044	0.000	0.000	0.000	0.000
277	A	322	TYR	0	0.002	-0.003	65.008	-0.073	-0.073	0.000	0.000	0.000	0.000
278	A	323	LYS	1	0.911	0.967	68.363	4.628	4.628	0.000	0.000	0.000	0.000
279	A	324	ASP	-1	-0.821	-0.927	70.476	-4.598	-4.598	0.000	0.000	0.000	0.000
280	A	325	ILE	0	0.017	0.001	64.903	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	326	PHE	0	-0.090	-0.054	63.378	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	327	GLU	-1	-0.792	-0.871	66.264	-4.602	-4.602	0.000	0.000	0.000	0.000
283	A	328	GLU	-1	-1.026	-0.978	67.543	-4.658	-4.658	0.000	0.000	0.000	0.000
284	A	329	SER	0	-0.039	0.002	62.647	-0.117	-0.117	0.000	0.000	0.000	0.000
285	A	330	THR	0	-0.050	-0.015	60.889	0.068	0.068	0.000	0.000	0.000	0.000
286	A	331	PHE	0	0.054	0.010	57.889	-0.090	-0.090	0.000	0.000	0.000	0.000
287	A	332	THR	0	-0.057	-0.029	54.432	0.030	0.030	0.000	0.000	0.000	0.000
288	A	333	ALA	0	0.044	0.034	52.246	-0.075	-0.075	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.029	-0.009	47.500	0.056	0.056	0.000	0.000	0.000	0.000
290	A	335	VAL	0	-0.004	-0.015	45.653	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	336	LEU	0	-0.011	0.013	41.128	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	337	GLY	0	0.084	0.046	42.101	0.025	0.025	0.000	0.000	0.000	0.000
293	A	338	GLY	0	0.021	-0.018	37.979	-0.130	-0.130	0.000	0.000	0.000	0.000
294	A	339	ASP	-1	-0.853	-0.927	37.157	-8.101	-8.101	0.000	0.000	0.000	0.000
295	A	340	ALA	0	-0.017	-0.016	39.391	0.177	0.177	0.000	0.000	0.000	0.000
296	A	341	LYS	1	0.789	0.867	41.455	7.769	7.769	0.000	0.000	0.000	0.000
297	A	342	GLU	-1	-0.834	-0.874	42.162	-7.123	-7.123	0.000	0.000	0.000	0.000
298	A	343	HIS	0	-0.055	-0.019	45.383	0.058	0.058	0.000	0.000	0.000	0.000
299	A	344	ASN	0	-0.046	-0.029	45.710	0.267	0.267	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.951	0.963	49.605	5.888	5.888	0.000	0.000	0.000	0.000
301	A	346	VAL	0	0.015	0.019	52.223	0.095	0.095	0.000	0.000	0.000	0.000
302	A	347	VAL	0	-0.027	-0.033	55.684	-0.078	-0.078	0.000	0.000	0.000	0.000
303	A	348	THR	0	-0.033	-0.011	58.276	0.072	0.072	0.000	0.000	0.000	0.000
304	A	349	LYS	1	0.963	0.964	61.157	4.798	4.798	0.000	0.000	0.000	0.000
305	A	350	ASP	-1	-0.800	-0.879	63.299	-5.009	-5.009	0.000	0.000	0.000	0.000
306	A	351	PHE	0	-0.004	-0.014	56.348	-0.093	-0.093	0.000	0.000	0.000	0.000
307	A	352	ASN	0	-0.026	-0.033	59.432	-0.139	-0.139	0.000	0.000	0.000	0.000
308	A	353	GLU	-1	-0.792	-0.896	59.126	-5.280	-5.280	0.000	0.000	0.000	0.000
309	A	354	ILE	0	-0.029	-0.014	54.692	-0.138	-0.138	0.000	0.000	0.000	0.000
310	A	355	ARG	1	0.775	0.894	54.895	5.376	5.376	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.033	0.009	54.857	-0.132	-0.132	0.000	0.000	0.000	0.000
312	A	357	ILE	0	0.008	0.025	51.232	-0.103	-0.103	0.000	0.000	0.000	0.000
313	A	358	ILE	0	-0.033	-0.021	50.017	-0.159	-0.159	0.000	0.000	0.000	0.000
314	A	359	LYS	1	0.928	0.971	50.160	5.906	5.906	0.000	0.000	0.000	0.000
315	A	360	ASP	-1	-0.924	-0.951	50.605	-6.095	-6.095	0.000	0.000	0.000	0.000
316	A	361	ASN	0	-0.040	-0.045	46.570	-0.277	-0.277	0.000	0.000	0.000	0.000
317	A	362	ALA	0	-0.077	-0.022	46.024	-0.171	-0.171	0.000	0.000	0.000	0.000
318	A	363	GLU	-1	-0.965	-0.992	46.450	-6.430	-6.430	0.000	0.000	0.000	0.000
319	A	364	LEU	0	-0.011	0.011	39.680	-0.064	-0.064	0.000	0.000	0.000	0.000
320	A	365	SER	0	0.036	-0.004	43.435	0.154	0.154	0.000	0.000	0.000	0.000
321	A	366	PHE	0	0.014	-0.002	43.228	-0.087	-0.087	0.000	0.000	0.000	0.000
322	A	367	LYS	1	0.926	0.971	44.103	6.140	6.140	0.000	0.000	0.000	0.000
323	A	368	ASN	0	-0.008	-0.018	44.791	0.028	0.028	0.000	0.000	0.000	0.000
324	A	369	PRO	0	0.031	0.032	39.289	-0.035	-0.035	0.000	0.000	0.000	0.000
325	A	370	ALA	0	0.001	-0.004	37.148	0.029	0.029	0.000	0.000	0.000	0.000
326	A	371	TYR	0	0.009	-0.042	35.381	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	372	PRO	0	-0.009	0.012	31.432	0.067	0.067	0.000	0.000	0.000	0.000
328	A	373	ILE	0	-0.002	0.013	33.583	0.227	0.227	0.000	0.000	0.000	0.000
329	A	374	SER	0	-0.015	-0.005	33.814	0.123	0.123	0.000	0.000	0.000	0.000
330	A	375	TYR	0	-0.019	-0.031	26.579	-0.056	-0.056	0.000	0.000	0.000	0.000
331	A	376	THR	0	0.044	0.036	27.721	0.246	0.246	0.000	0.000	0.000	0.000
332	A	377	SER	0	-0.021	-0.014	25.044	-0.537	-0.537	0.000	0.000	0.000	0.000
333	A	378	THR	0	0.024	0.051	22.192	0.378	0.378	0.000	0.000	0.000	0.000
334	A	379	PHE	0	-0.001	-0.002	21.555	-0.687	-0.687	0.000	0.000	0.000	0.000
335	A	380	LEU	0	-0.005	-0.016	15.308	-0.168	-0.168	0.000	0.000	0.000	0.000
336	A	381	LYS	1	0.822	0.916	16.822	14.131	14.131	0.000	0.000	0.000	0.000
337	A	382	ASP	-1	-0.846	-0.940	17.157	-13.587	-13.587	0.000	0.000	0.000	0.000
338	A	383	ASN	0	-0.036	-0.037	17.863	0.335	0.335	0.000	0.000	0.000	0.000
339	A	384	ALA	0	0.041	0.031	21.271	0.505	0.505	0.000	0.000	0.000	0.000
340	A	385	THR	0	-0.010	-0.021	24.611	-0.239	-0.239	0.000	0.000	0.000	0.000
341	A	386	ALA	0	-0.061	-0.029	26.388	0.165	0.165	0.000	0.000	0.000	0.000
342	A	387	ALA	0	0.006	-0.007	28.239	0.210	0.210	0.000	0.000	0.000	0.000
343	A	388	VAL	0	-0.032	-0.026	31.253	-0.073	-0.073	0.000	0.000	0.000	0.000
344	A	389	HIS	0	0.011	0.034	32.391	0.225	0.225	0.000	0.000	0.000	0.000
345	A	390	ASN	0	0.035	0.015	36.282	0.154	0.154	0.000	0.000	0.000	0.000
346	A	391	ASN	0	-0.010	-0.010	39.066	-0.131	-0.131	0.000	0.000	0.000	0.000
347	A	392	THR	0	-0.052	-0.034	42.378	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	393	ASP	-1	-0.856	-0.923	44.941	-6.658	-6.658	0.000	0.000	0.000	0.000
349	A	394	TYR	0	-0.084	-0.066	48.410	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	395	ILE	0	0.056	0.031	51.471	0.035	0.035	0.000	0.000	0.000	0.000
351	A	396	GLU	-1	-0.878	-0.956	55.236	-5.721	-5.721	0.000	0.000	0.000	0.000
352	A	397	THR	0	-0.039	-0.009	56.587	0.105	0.105	0.000	0.000	0.000	0.000
353	A	398	THR	0	-0.045	0.009	59.880	0.005	0.005	0.000	0.000	0.000	0.000
354	A	399	THR	0	-0.523	-0.454	61.905	0.130	0.130	0.000	0.000	0.000	0.000
355	A	400	THR	0	-0.006	-0.006	65.341	-0.018	-0.018	0.000	0.000	0.000	0.000
356	A	401	GLU	-1	-0.767	-0.877	68.726	-4.579	-4.579	0.000	0.000	0.000	0.000
357	A	402	TYR	0	-0.010	-0.001	71.431	0.001	0.001	0.000	0.000	0.000	0.000
358	A	403	SER	0	0.008	-0.013	75.205	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	404	SER	0	0.003	0.004	78.071	0.011	0.011	0.000	0.000	0.000	0.000
360	A	405	ALA	0	-0.021	-0.010	81.809	-0.016	-0.016	0.000	0.000	0.000	0.000
361	A	406	LYN	0	0.025	0.023	84.343	0.036	0.036	0.000	0.000	0.000	0.000
362	A	407	MET	0	-0.013	-0.012	87.879	0.020	0.020	0.000	0.000	0.000	0.000
363	A	408	THR	0	-0.002	-0.004	90.119	0.027	0.027	0.000	0.000	0.000	0.000
364	A	409	LEU	0	-0.031	0.005	93.414	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	410	ASP	-1	-0.798	-0.912	96.505	-3.325	-3.325	0.000	0.000	0.000	0.000
366	A	411	HIS	0	-0.043	-0.003	99.090	-0.027	-0.027	0.000	0.000	0.000	0.000
367	A	412	TYR	0	0.014	-0.018	99.885	0.037	0.037	0.000	0.000	0.000	0.000
368	A	413	GLY	0	-0.063	-0.027	104.580	0.024	0.024	0.000	0.000	0.000	0.000
369	A	414	ALA	0	-0.010	-0.006	106.012	0.020	0.020	0.000	0.000	0.000	0.000
370	A	415	TYR	0	-0.045	-0.044	103.477	0.014	0.014	0.000	0.000	0.000	0.000
371	A	416	VAL	0	-0.004	0.020	107.966	-0.024	-0.024	0.000	0.000	0.000	0.000
372	A	417	ALA	0	0.002	-0.005	103.429	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	418	GLN	0	0.030	0.009	102.429	-0.015	-0.015	0.000	0.000	0.000	0.000
374	A	419	PHE	0	0.006	0.017	97.412	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	420	ASP	-1	-0.838	-0.928	96.160	-3.308	-3.308	0.000	0.000	0.000	0.000
376	A	421	VAL	0	-0.005	-0.001	91.516	-0.028	-0.028	0.000	0.000	0.000	0.000
377	A	422	SER	0	0.055	-0.077	90.302	0.038	0.038	0.000	0.000	0.000	0.000
378	A	423	TRP	0	-0.062	0.110	85.358	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	424	ASP	-1	-0.861	-0.921	83.055	-3.826	-3.826	0.000	0.000	0.000	0.000
380	A	425	GLU	-1	-0.905	-0.954	82.271	-3.874	-3.874	0.000	0.000	0.000	0.000
381	A	426	PHE	0	-0.097	-0.017	75.510	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	427	THR	0	0.019	0.001	76.470	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	428	PHE	0	0.026	-0.004	72.523	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	429	ASP	-1	-0.769	-0.872	73.613	-4.418	-4.418	0.000	0.000	0.000	0.000
385	A	430	GLN	0	-0.030	-0.022	72.004	-0.059	-0.059	0.000	0.000	0.000	0.000
386	A	431	ASN	0	-0.026	-0.020	70.117	-0.069	-0.069	0.000	0.000	0.000	0.000
387	A	432	GLY	0	0.012	0.006	69.749	-0.058	-0.058	0.000	0.000	0.000	0.000
388	A	433	LYN	0	-0.040	-0.006	70.816	-0.030	-0.030	0.000	0.000	0.000	0.000
389	A	434	GLU	-1	-0.936	-0.985	73.565	-4.231	-4.231	0.000	0.000	0.000	0.000
390	A	435	VAL	0	-0.050	-0.020	75.845	0.045	0.045	0.000	0.000	0.000	0.000
391	A	436	LEU	0	0.002	-0.005	79.132	0.002	0.002	0.000	0.000	0.000	0.000
392	A	437	THR	0	-0.021	-0.006	81.972	0.055	0.055	0.000	0.000	0.000	0.000
393	A	438	HIS	0	0.038	0.007	84.891	0.038	0.038	0.000	0.000	0.000	0.000
394	A	439	LYS	1	0.876	0.950	87.184	3.734	3.734	0.000	0.000	0.000	0.000
395	A	440	THR	0	0.038	-0.005	89.694	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	441	TRP	0	-0.015	0.006	92.904	0.028	0.028	0.000	0.000	0.000	0.000
397	A	442	GLU	-1	-0.797	-0.899	94.893	-3.283	-3.283	0.000	0.000	0.000	0.000
398	A	443	GLY	0	-0.158	-0.085	98.057	0.036	0.036	0.000	0.000	0.000	0.000
399	A	444	SER	0	0.016	0.006	96.937	0.006	0.006	0.000	0.000	0.000	0.000
400	A	445	GLY	0	-0.001	0.009	99.000	0.013	0.013	0.000	0.000	0.000	0.000
401	A	446	LYS	1	0.879	0.946	101.970	3.215	3.215	0.000	0.000	0.000	0.000
402	A	447	ASP	-1	-0.832	-0.903	104.103	-3.038	-3.038	0.000	0.000	0.000	0.000
403	A	448	LYS	1	0.831	0.913	102.393	3.181	3.181	0.000	0.000	0.000	0.000
404	A	449	THR	0	0.026	-0.002	106.205	0.003	0.003	0.000	0.000	0.000	0.000
405	A	450	ALA	0	-0.036	0.037	106.379	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	451	HIS	0	-0.057	-0.024	101.363	0.060	0.060	0.000	0.000	0.000	0.000
407	A	452	TYR	0	0.049	-0.002	100.025	0.012	0.012	0.000	0.000	0.000	0.000
408	A	453	SER	0	-0.007	-0.004	98.851	-0.028	-0.028	0.000	0.000	0.000	0.000
409	A	454	THR	0	-0.034	-0.015	96.301	0.015	0.015	0.000	0.000	0.000	0.000
410	A	455	VAL	0	0.036	0.015	92.022	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	456	ILE	0	-0.040	-0.016	91.390	0.015	0.015	0.000	0.000	0.000	0.000
412	A	457	PRO	0	-0.020	-0.010	88.753	-0.037	-0.037	0.000	0.000	0.000	0.000
413	A	458	LEU	0	0.020	0.010	84.969	0.012	0.012	0.000	0.000	0.000	0.000
414	A	459	PRO	0	0.048	0.048	82.594	-0.032	-0.032	0.000	0.000	0.000	0.000
415	A	460	PRO	0	0.009	0.038	78.251	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	461	ASN	0	-0.070	-0.054	78.029	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	462	SER	0	-0.007	-0.047	79.148	0.032	0.032	0.000	0.000	0.000	0.000
418	A	463	LYS	1	0.914	0.952	76.724	4.176	4.176	0.000	0.000	0.000	0.000
419	A	464	ASN	0	-0.027	-0.012	81.570	0.025	0.025	0.000	0.000	0.000	0.000
420	A	465	ILE	0	-0.051	-0.131	83.684	0.037	0.037	0.000	0.000	0.000	0.000
421	A	466	LYS	1	0.912	1.049	86.223	3.572	3.572	0.000	0.000	0.000	0.000
422	A	467	ILE	0	-0.028	-0.026	89.116	0.025	0.025	0.000	0.000	0.000	0.000
423	A	468	VAL	0	-0.026	-0.028	92.232	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	469	ALA	0	-0.002	-0.004	95.469	0.014	0.014	0.000	0.000	0.000	0.000
425	A	470	ARG	1	0.807	0.898	98.437	3.240	3.240	0.000	0.000	0.000	0.000
426	A	471	GLU	-1	-0.792	-0.922	101.617	-3.086	-3.086	0.000	0.000	0.000	0.000
427	A	472	CYS	0	-0.085	-0.041	104.545	0.011	0.011	0.000	0.000	0.000	0.000
428	A	473	THR	0	-0.050	-0.007	107.749	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	474	GLY	0	0.026	0.014	109.780	0.016	0.016	0.000	0.000	0.000	0.000
430	A	475	LEU	0	-0.020	0.002	113.442	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	476	ALA	0	0.011	0.019	114.429	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	477	TRP	0	-0.033	-0.048	105.435	-0.035	-0.035	0.000	0.000	0.000	0.000
433	A	478	GLU	-1	-0.930	-0.963	110.664	-2.831	-2.831	0.000	0.000	0.000	0.000
434	A	479	TRP	0	-0.020	-0.004	109.424	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	480	TRP	0	0.019	-0.030	101.781	-0.017	-0.017	0.000	0.000	0.000	0.000
436	A	481	ARG	1	0.962	0.995	101.221	3.158	3.158	0.000	0.000	0.000	0.000
437	A	482	THR	0	-0.031	-0.017	97.202	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	483	ILE	0	-0.038	-0.026	98.685	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	484	ILE	0	0.021	0.015	93.310	-0.026	-0.026	0.000	0.000	0.000	0.000
440	A	485	ASN	0	-0.033	-0.028	93.120	0.012	0.012	0.000	0.000	0.000	0.000
441	A	486	GLU	-1	-0.863	-0.902	88.308	-3.681	-3.681	0.000	0.000	0.000	0.000
442	A	487	GLN	0	0.053	0.016	85.929	0.043	0.043	0.000	0.000	0.000	0.000
443	A	488	ASN	0	-0.069	-0.032	81.849	-0.039	-0.039	0.000	0.000	0.000	0.000
444	A	489	VAL	0	0.037	0.028	83.544	-0.014	-0.014	0.000	0.000	0.000	0.000
445	A	490	PRO	0	0.007	-0.017	80.896	-0.026	-0.026	0.000	0.000	0.000	0.000
446	A	491	LEU	0	0.039	0.032	78.919	0.046	0.046	0.000	0.000	0.000	0.000
447	A	492	THR	0	-0.037	-0.026	79.888	-0.050	-0.050	0.000	0.000	0.000	0.000
448	A	493	ASN	0	0.039	0.002	79.007	0.037	0.037	0.000	0.000	0.000	0.000
449	A	494	GLU	-1	-0.912	-0.940	82.748	-3.694	-3.694	0.000	0.000	0.000	0.000
450	A	495	ILE	0	-0.071	-0.023	84.760	-0.022	-0.022	0.000	0.000	0.000	0.000
451	A	496	LYS	1	0.988	0.982	87.890	3.660	3.660	0.000	0.000	0.000	0.000
452	A	497	VAL	0	-0.006	-0.002	91.240	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	498	SER	0	0.013	-0.006	93.857	0.029	0.029	0.000	0.000	0.000	0.000
454	A	499	ILE	0	-0.038	-0.002	97.024	-0.014	-0.014	0.000	0.000	0.000	0.000
455	A	500	GLY	0	0.063	0.004	99.888	0.014	0.014	0.000	0.000	0.000	0.000
456	A	501	GLY	0	0.011	0.003	102.765	0.009	0.009	0.000	0.000	0.000	0.000
457	A	502	THR	0	-0.044	0.009	105.211	0.029	0.029	0.000	0.000	0.000	0.000
458	A	503	THR	0	0.034	0.002	106.474	-0.019	-0.019	0.000	0.000	0.000	0.000
459	A	504	LEU	0	0.068	0.032	107.136	-0.015	-0.015	0.000	0.000	0.000	0.000
460	A	505	TYR	0	-0.081	-0.057	104.659	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	506	PRO	0	0.013	0.029	101.815	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	507	THR	0	-0.031	0.002	99.572	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	508	ALA	0	0.011	0.001	96.898	0.011	0.011	0.000	0.000	0.000	0.000
464	A	509	THR	0	-0.016	-0.015	92.821	-0.017	-0.017	0.000	0.000	0.000	0.000
465	A	510	ILE	0	0.019	0.023	88.427	0.019	0.019	0.000	0.000	0.000	0.000
466	A	511	SER	0	-0.048	-0.018	88.743	-0.029	-0.029	0.000	0.000	0.000	0.000
467	A	512	HIS	0	0.017	0.011	83.665	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:LYS)