FMO DATABASE

FMODB ID: N9QMQ

Calculation Name: 1T94-A-Xray372

Preferred Name: DNA polymerase kappa

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1T94

Chain ID: A

ChEMBL ID: CHEMBL5365

UniProt ID: Q9UBT6

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7049220.227853
FMO2-HF: Nuclear repulsion	6879286.048626
FMO2-HF: Total energy	-169934.179227
FMO2-MP2: Total energy	-170425.059158

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:71:LYS)

Summations of interaction energy for fragment #1(A:71: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.
99.68	103.124	0.141	-1.742	-1.843	0.001

Interaction energy analysis for fragmet #1(A:71:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.009 / q_NPA : 1.004

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	73	GLN	0	-0.022	-0.026	3.067	-3.833	-0.389	0.141	-1.742	-1.843	0.001
4	A	74	ILE	0	-0.005	0.005	5.486	2.541	2.541	0.000	0.000	0.000	0.000
5	A	75	THR	0	0.074	0.021	9.054	1.281	1.281	0.000	0.000	0.000	0.000
6	A	76	SER	0	0.053	0.019	11.310	0.394	0.394	0.000	0.000	0.000	0.000
7	A	77	GLN	0	-0.032	-0.020	14.270	1.394	1.394	0.000	0.000	0.000	0.000
8	A	78	GLN	0	0.065	0.045	11.324	0.441	0.441	0.000	0.000	0.000	0.000
9	A	79	LEU	0	0.058	0.034	13.469	0.589	0.589	0.000	0.000	0.000	0.000
10	A	80	ARG	1	0.882	0.947	15.645	14.280	14.280	0.000	0.000	0.000	0.000
11	A	81	LYS	1	0.947	0.962	18.764	14.740	14.740	0.000	0.000	0.000	0.000
12	A	82	ALA	0	0.072	0.039	17.324	0.548	0.548	0.000	0.000	0.000	0.000
13	A	83	GLN	0	-0.001	-0.011	19.314	0.107	0.107	0.000	0.000	0.000	0.000
14	A	84	LEU	0	-0.013	0.001	21.260	0.544	0.544	0.000	0.000	0.000	0.000
15	A	85	GLN	0	-0.021	0.000	21.198	0.404	0.404	0.000	0.000	0.000	0.000
16	A	86	VAL	0	0.005	-0.007	20.905	0.437	0.437	0.000	0.000	0.000	0.000
17	A	87	ASP	-1	-0.761	-0.865	24.041	-11.768	-11.768	0.000	0.000	0.000	0.000
18	A	88	ARG	1	0.873	0.949	26.520	11.131	11.131	0.000	0.000	0.000	0.000
19	A	89	PHE	0	0.069	0.036	26.852	0.209	0.209	0.000	0.000	0.000	0.000
20	A	90	ALA	0	-0.008	-0.006	27.405	0.257	0.257	0.000	0.000	0.000	0.000
21	A	91	MET	0	-0.015	-0.015	29.386	0.253	0.253	0.000	0.000	0.000	0.000
22	A	92	GLU	-1	-0.884	-0.943	32.028	-9.509	-9.509	0.000	0.000	0.000	0.000
23	A	93	LEU	0	-0.015	0.009	29.981	0.267	0.267	0.000	0.000	0.000	0.000
24	A	94	GLU	-1	-0.813	-0.882	32.338	-8.953	-8.953	0.000	0.000	0.000	0.000
25	A	95	GLN	0	-0.050	-0.023	34.902	0.299	0.299	0.000	0.000	0.000	0.000
26	A	96	SER	0	-0.029	-0.026	36.429	0.189	0.189	0.000	0.000	0.000	0.000
27	A	97	ARG	1	0.758	0.876	33.829	9.080	9.080	0.000	0.000	0.000	0.000
28	A	98	ASN	0	0.018	0.003	38.485	0.181	0.181	0.000	0.000	0.000	0.000
29	A	99	LEU	0	-0.026	-0.024	40.330	-0.145	-0.145	0.000	0.000	0.000	0.000
30	A	100	SER	0	-0.004	0.019	43.758	0.053	0.053	0.000	0.000	0.000	0.000
31	A	101	ASN	0	-0.016	-0.011	44.367	0.047	0.047	0.000	0.000	0.000	0.000
32	A	102	THR	0	-0.050	-0.040	45.842	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	103	ILE	0	-0.026	0.013	41.655	0.111	0.111	0.000	0.000	0.000	0.000
34	A	104	VAL	0	0.013	-0.002	43.990	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	105	HIS	1	0.779	0.866	39.976	7.836	7.836	0.000	0.000	0.000	0.000
36	A	106	ILE	0	0.020	0.007	43.011	0.074	0.074	0.000	0.000	0.000	0.000
37	A	107	ASP	-1	-0.772	-0.902	39.817	-8.267	-8.267	0.000	0.000	0.000	0.000
38	A	108	MET	0	0.005	0.020	43.098	0.104	0.104	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.767	-0.875	44.470	-7.163	-7.163	0.000	0.000	0.000	0.000
40	A	110	ALA	0	-0.080	-0.046	43.408	0.093	0.093	0.000	0.000	0.000	0.000
41	A	111	PHE	0	0.035	0.020	44.449	0.057	0.057	0.000	0.000	0.000	0.000
42	A	112	TYR	0	0.008	-0.013	41.869	0.138	0.138	0.000	0.000	0.000	0.000
43	A	113	ALA	0	0.028	0.010	45.643	0.128	0.128	0.000	0.000	0.000	0.000
44	A	114	ALA	0	0.003	-0.002	47.438	0.141	0.141	0.000	0.000	0.000	0.000
45	A	115	VAL	0	0.025	0.012	49.660	0.142	0.142	0.000	0.000	0.000	0.000
46	A	116	GLU	-1	-0.780	-0.856	49.981	-6.048	-6.048	0.000	0.000	0.000	0.000
47	A	117	MET	0	-0.051	0.003	49.843	0.018	0.018	0.000	0.000	0.000	0.000
48	A	118	ARG	1	0.749	0.869	53.124	5.860	5.860	0.000	0.000	0.000	0.000
49	A	119	ASP	-1	-0.757	-0.864	55.372	-5.708	-5.708	0.000	0.000	0.000	0.000
50	A	120	ASN	0	0.015	0.006	55.510	0.181	0.181	0.000	0.000	0.000	0.000
51	A	121	PRO	0	0.049	0.013	56.138	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	122	GLU	-1	-0.848	-0.917	57.403	-5.491	-5.491	0.000	0.000	0.000	0.000
53	A	123	LEU	0	-0.061	-0.026	51.670	-0.114	-0.114	0.000	0.000	0.000	0.000
54	A	124	LYS	1	0.882	0.941	52.349	5.708	5.708	0.000	0.000	0.000	0.000
55	A	125	ASP	-1	-0.807	-0.888	52.925	-5.894	-5.894	0.000	0.000	0.000	0.000
56	A	126	LYS	1	0.810	0.897	51.072	5.681	5.681	0.000	0.000	0.000	0.000
57	A	127	PRO	0	-0.028	-0.012	45.586	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	128	ILE	0	0.025	0.013	46.651	0.029	0.029	0.000	0.000	0.000	0.000
59	A	129	ALA	0	-0.047	-0.039	42.240	-0.185	-0.185	0.000	0.000	0.000	0.000
60	A	130	VAL	0	0.052	0.056	44.178	0.065	0.065	0.000	0.000	0.000	0.000
61	A	131	GLY	0	-0.005	-0.013	42.003	-0.267	-0.267	0.000	0.000	0.000	0.000
62	A	132	SER	0	0.040	0.017	41.068	0.157	0.157	0.000	0.000	0.000	0.000
63	A	133	MET	0	0.065	0.010	40.973	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	134	SER	0	-0.025	-0.001	37.912	-0.217	-0.217	0.000	0.000	0.000	0.000
65	A	135	MET	0	-0.031	-0.010	32.899	-0.337	-0.337	0.000	0.000	0.000	0.000
66	A	136	LEU	0	-0.006	0.017	37.345	0.300	0.300	0.000	0.000	0.000	0.000
67	A	137	SER	0	0.009	-0.008	37.562	-0.208	-0.208	0.000	0.000	0.000	0.000
68	A	138	THR	0	-0.052	-0.036	39.584	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	139	SER	0	0.043	0.037	39.916	0.115	0.115	0.000	0.000	0.000	0.000
70	A	140	ASN	0	0.045	-0.001	42.133	-0.217	-0.217	0.000	0.000	0.000	0.000
71	A	141	TYR	0	0.010	-0.038	41.855	-0.245	-0.245	0.000	0.000	0.000	0.000
72	A	142	HIS	0	0.004	0.020	44.246	-0.248	-0.248	0.000	0.000	0.000	0.000
73	A	143	ALA	0	0.089	0.030	42.735	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	144	ARG	1	0.792	0.910	39.572	7.635	7.635	0.000	0.000	0.000	0.000
75	A	145	ARG	1	0.964	0.990	39.623	6.766	6.766	0.000	0.000	0.000	0.000
76	A	146	PHE	0	0.033	0.025	40.841	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	147	GLY	0	0.012	0.012	36.742	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	148	VAL	0	-0.009	-0.008	36.022	-0.267	-0.267	0.000	0.000	0.000	0.000
79	A	149	ARG	1	0.797	0.895	33.743	8.906	8.906	0.000	0.000	0.000	0.000
80	A	150	ALA	0	0.035	0.018	36.289	0.112	0.112	0.000	0.000	0.000	0.000
81	A	151	ALA	0	-0.001	-0.014	32.075	-0.244	-0.244	0.000	0.000	0.000	0.000
82	A	152	MET	0	-0.013	0.022	32.513	-0.213	-0.213	0.000	0.000	0.000	0.000
83	A	153	PRO	0	0.045	0.011	32.358	0.293	0.293	0.000	0.000	0.000	0.000
84	A	154	GLY	0	0.058	0.033	35.439	0.030	0.030	0.000	0.000	0.000	0.000
85	A	155	PHE	0	0.048	0.006	32.873	0.161	0.161	0.000	0.000	0.000	0.000
86	A	156	ILE	0	-0.010	0.002	31.878	0.048	0.048	0.000	0.000	0.000	0.000
87	A	157	ALA	0	0.018	-0.003	36.194	0.082	0.082	0.000	0.000	0.000	0.000
88	A	158	LYS	1	0.845	0.903	38.743	7.084	7.084	0.000	0.000	0.000	0.000
89	A	159	ARG	1	0.918	0.964	37.410	8.120	8.120	0.000	0.000	0.000	0.000
90	A	160	LEU	0	-0.030	0.001	35.311	0.026	0.026	0.000	0.000	0.000	0.000
91	A	161	CYS	0	-0.053	-0.020	39.399	0.187	0.187	0.000	0.000	0.000	0.000
92	A	162	PRO	0	0.064	0.040	42.971	0.072	0.072	0.000	0.000	0.000	0.000
93	A	163	GLN	0	0.048	0.013	45.214	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	164	LEU	0	-0.043	-0.011	41.994	0.086	0.086	0.000	0.000	0.000	0.000
95	A	165	ILE	0	0.041	0.025	46.105	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	166	ILE	0	-0.051	-0.023	42.549	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	167	VAL	0	0.026	0.011	46.263	0.126	0.126	0.000	0.000	0.000	0.000
98	A	168	PRO	0	0.047	0.012	46.759	-0.166	-0.166	0.000	0.000	0.000	0.000
99	A	169	PRO	0	-0.032	-0.013	44.066	0.093	0.093	0.000	0.000	0.000	0.000
100	A	170	ASN	0	0.025	0.014	47.072	0.062	0.062	0.000	0.000	0.000	0.000
101	A	171	PHE	0	0.052	0.000	42.762	0.046	0.046	0.000	0.000	0.000	0.000
102	A	172	ASP	-1	-0.812	-0.885	48.593	-6.269	-6.269	0.000	0.000	0.000	0.000
103	A	173	LYS	1	0.840	0.911	52.008	6.023	6.023	0.000	0.000	0.000	0.000
104	A	174	TYR	0	-0.050	-0.047	46.767	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	175	ARG	1	0.859	0.908	46.647	6.538	6.538	0.000	0.000	0.000	0.000
106	A	176	ALA	0	0.019	0.018	50.453	0.010	0.010	0.000	0.000	0.000	0.000
107	A	177	VAL	0	0.041	0.010	51.950	0.026	0.026	0.000	0.000	0.000	0.000
108	A	178	SER	0	-0.017	-0.023	47.716	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	179	LYS	1	0.872	0.927	50.388	5.603	5.603	0.000	0.000	0.000	0.000
110	A	180	GLU	-1	-0.807	-0.873	53.058	-5.585	-5.585	0.000	0.000	0.000	0.000
111	A	181	VAL	0	0.013	0.002	49.173	0.031	0.031	0.000	0.000	0.000	0.000
112	A	182	LYS	1	0.809	0.883	45.962	6.840	6.840	0.000	0.000	0.000	0.000
113	A	183	GLU	-1	-0.900	-0.930	51.758	-5.485	-5.485	0.000	0.000	0.000	0.000
114	A	184	ILE	0	-0.023	0.000	54.239	0.070	0.070	0.000	0.000	0.000	0.000
115	A	185	LEU	0	-0.042	-0.028	48.180	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	186	ALA	0	0.027	0.014	52.248	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	187	ASP	-1	-0.834	-0.885	53.951	-5.357	-5.357	0.000	0.000	0.000	0.000
118	A	188	TYR	0	-0.102	-0.087	52.871	0.052	0.052	0.000	0.000	0.000	0.000
119	A	189	ASP	-1	-0.760	-0.892	48.386	-6.664	-6.664	0.000	0.000	0.000	0.000
120	A	190	PRO	0	0.038	0.035	51.501	-0.069	-0.069	0.000	0.000	0.000	0.000
121	A	191	ASN	0	-0.100	-0.063	48.737	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	192	PHE	0	0.025	0.036	46.876	-0.205	-0.205	0.000	0.000	0.000	0.000
123	A	193	MET	0	-0.009	-0.007	40.503	-0.100	-0.100	0.000	0.000	0.000	0.000
124	A	194	ALA	0	-0.010	-0.008	43.153	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	195	MET	0	-0.021	-0.003	36.728	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	196	SER	0	0.011	-0.014	39.885	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	197	LEU	0	-0.005	-0.005	41.930	0.200	0.200	0.000	0.000	0.000	0.000
128	A	198	ASP	-1	-0.798	-0.841	41.432	-7.513	-7.513	0.000	0.000	0.000	0.000
129	A	199	GLU	-1	-0.806	-0.878	37.855	-8.415	-8.415	0.000	0.000	0.000	0.000
130	A	200	ALA	0	-0.001	-0.001	42.715	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	201	TYR	0	-0.019	-0.010	36.686	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	202	LEU	0	0.031	0.010	43.446	0.095	0.095	0.000	0.000	0.000	0.000
133	A	203	ASN	0	0.010	0.005	46.117	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	204	ILE	0	0.019	0.006	47.314	0.110	0.110	0.000	0.000	0.000	0.000
135	A	205	THR	0	0.032	-0.001	47.888	0.081	0.081	0.000	0.000	0.000	0.000
136	A	206	LYS	1	0.919	0.963	50.536	5.823	5.823	0.000	0.000	0.000	0.000
137	A	207	HIS	0	0.048	0.041	53.400	0.139	0.139	0.000	0.000	0.000	0.000
138	A	208	LEU	0	-0.028	-0.023	51.087	0.092	0.092	0.000	0.000	0.000	0.000
139	A	209	GLU	-1	-0.898	-0.940	54.133	-5.812	-5.812	0.000	0.000	0.000	0.000
140	A	210	GLU	-1	-0.899	-0.932	56.727	-5.428	-5.428	0.000	0.000	0.000	0.000
141	A	211	ARG	1	0.782	0.852	56.814	5.677	5.677	0.000	0.000	0.000	0.000
142	A	212	GLN	0	-0.056	-0.030	58.853	0.010	0.010	0.000	0.000	0.000	0.000
143	A	213	ASN	0	-0.017	-0.004	60.378	0.096	0.096	0.000	0.000	0.000	0.000
144	A	214	TRP	0	-0.004	0.006	60.474	0.086	0.086	0.000	0.000	0.000	0.000
145	A	215	PRO	0	0.049	0.026	64.370	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	216	GLU	-1	-0.834	-0.915	66.207	-4.756	-4.756	0.000	0.000	0.000	0.000
147	A	217	ASP	-1	-0.733	-0.865	66.198	-4.637	-4.637	0.000	0.000	0.000	0.000
148	A	218	LYS	1	0.825	0.922	64.187	4.995	4.995	0.000	0.000	0.000	0.000
149	A	219	ARG	1	0.773	0.873	60.751	5.089	5.089	0.000	0.000	0.000	0.000
150	A	220	ARG	1	0.829	0.923	62.993	4.646	4.646	0.000	0.000	0.000	0.000
151	A	221	TYR	0	-0.050	-0.045	60.325	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	222	PHE	0	0.039	0.021	64.852	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	223	ILE	0	-0.044	-0.018	62.811	-0.108	-0.108	0.000	0.000	0.000	0.000
154	A	224	LYS	1	0.911	0.958	62.107	5.237	5.237	0.000	0.000	0.000	0.000
155	A	225	MET	0	-0.073	-0.029	65.750	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	226	GLY	0	0.057	0.038	67.565	0.065	0.065	0.000	0.000	0.000	0.000
157	A	227	SER	0	-0.030	-0.022	68.232	0.021	0.021	0.000	0.000	0.000	0.000
158	A	228	SER	0	0.023	0.007	70.072	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	229	VAL	0	-0.021	0.008	72.892	0.064	0.064	0.000	0.000	0.000	0.000
160	A	230	GLU	-1	-0.969	-0.982	74.589	-4.039	-4.039	0.000	0.000	0.000	0.000
161	A	231	ASN	0	-0.070	-0.047	74.594	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	232	ASP	-1	-0.920	-0.956	76.602	-4.187	-4.187	0.000	0.000	0.000	0.000
163	A	233	ASN	0	-0.062	-0.036	73.777	0.025	0.025	0.000	0.000	0.000	0.000
164	A	234	PRO	0	-0.017	-0.011	78.035	0.041	0.041	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.029	0.007	80.296	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	236	LYS	1	0.872	0.924	82.842	3.715	3.715	0.000	0.000	0.000	0.000
167	A	237	GLU	-1	-0.881	-0.936	84.840	-3.798	-3.798	0.000	0.000	0.000	0.000
168	A	238	VAL	0	0.014	-0.003	82.965	0.038	0.038	0.000	0.000	0.000	0.000
169	A	239	ASN	0	-0.073	-0.041	86.382	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	240	LYS	1	0.985	1.004	88.931	3.623	3.623	0.000	0.000	0.000	0.000
171	A	241	LEU	0	-0.054	-0.023	85.477	0.028	0.028	0.000	0.000	0.000	0.000
172	A	242	SER	0	-0.028	-0.010	89.357	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	243	GLU	-1	-0.822	-0.908	90.390	-3.567	-3.567	0.000	0.000	0.000	0.000
174	A	244	HIS	0	-0.021	-0.007	93.357	0.058	0.058	0.000	0.000	0.000	0.000
175	A	245	GLU	-1	-0.858	-0.922	92.754	-3.504	-3.504	0.000	0.000	0.000	0.000
176	A	246	ARG	1	0.829	0.890	88.346	3.659	3.659	0.000	0.000	0.000	0.000
177	A	247	SER	0	0.002	-0.014	94.710	0.004	0.004	0.000	0.000	0.000	0.000
178	A	248	ILE	0	0.020	0.013	97.912	0.037	0.037	0.000	0.000	0.000	0.000
179	A	249	SER	0	0.022	0.023	95.858	0.009	0.009	0.000	0.000	0.000	0.000
180	A	250	PRO	0	-0.065	-0.032	97.595	0.009	0.009	0.000	0.000	0.000	0.000
181	A	251	LEU	0	-0.041	-0.020	100.049	0.035	0.035	0.000	0.000	0.000	0.000
182	A	252	LEU	0	-0.050	-0.006	98.689	0.030	0.030	0.000	0.000	0.000	0.000
183	A	253	PHE	0	-0.004	0.004	102.736	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	276	ASN	0	0.024	-0.009	82.216	0.007	0.007	0.000	0.000	0.000	0.000
185	A	277	PRO	0	0.038	0.011	83.810	0.023	0.023	0.000	0.000	0.000	0.000
186	A	278	GLN	0	-0.024	-0.016	80.863	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	279	ILE	0	0.053	0.050	79.747	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	280	LEU	0	-0.046	-0.018	75.070	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	281	GLN	0	-0.001	-0.011	71.878	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	282	ASN	0	0.042	0.013	69.143	0.019	0.019	0.000	0.000	0.000	0.000
191	A	283	SER	0	0.001	-0.007	67.209	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	284	VAL	0	-0.035	-0.008	62.175	0.016	0.016	0.000	0.000	0.000	0.000
193	A	285	VAL	0	0.029	0.006	63.653	0.005	0.005	0.000	0.000	0.000	0.000
194	A	286	PHE	0	0.017	0.029	57.978	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	287	GLY	0	0.031	0.003	59.114	0.083	0.083	0.000	0.000	0.000	0.000
196	A	288	THR	0	0.034	-0.007	58.674	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	289	SER	0	0.025	0.021	53.902	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	290	ALA	0	0.070	0.022	49.576	0.006	0.006	0.000	0.000	0.000	0.000
199	A	291	GLN	0	0.045	0.018	48.340	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	292	GLU	-1	-0.799	-0.860	51.639	-5.723	-5.723	0.000	0.000	0.000	0.000
201	A	293	VAL	0	0.045	0.031	52.338	0.049	0.049	0.000	0.000	0.000	0.000
202	A	294	VAL	0	-0.009	-0.010	48.294	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	295	LYS	1	0.830	0.903	51.488	5.849	5.849	0.000	0.000	0.000	0.000
204	A	296	GLU	-1	-0.718	-0.781	54.008	-5.453	-5.453	0.000	0.000	0.000	0.000
205	A	297	ILE	0	-0.008	-0.003	50.875	0.029	0.029	0.000	0.000	0.000	0.000
206	A	298	ARG	1	0.770	0.862	49.039	6.474	6.474	0.000	0.000	0.000	0.000
207	A	299	PHE	0	0.023	0.016	52.858	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	300	ARG	1	0.857	0.910	56.525	5.577	5.577	0.000	0.000	0.000	0.000
209	A	301	ILE	0	-0.011	-0.010	50.662	0.024	0.024	0.000	0.000	0.000	0.000
210	A	302	GLU	-1	-0.901	-0.943	54.635	-5.560	-5.560	0.000	0.000	0.000	0.000
211	A	303	GLN	0	0.063	0.025	55.810	0.156	0.156	0.000	0.000	0.000	0.000
212	A	304	LYS	1	0.821	0.917	57.244	5.573	5.573	0.000	0.000	0.000	0.000
213	A	305	THR	0	-0.060	-0.051	53.416	0.044	0.044	0.000	0.000	0.000	0.000
214	A	306	THR	0	-0.004	0.009	56.167	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	307	LEU	0	-0.061	-0.030	50.810	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	308	THR	0	-0.001	-0.014	48.954	0.047	0.047	0.000	0.000	0.000	0.000
217	A	309	ALA	0	0.013	-0.006	47.264	-0.101	-0.101	0.000	0.000	0.000	0.000
218	A	310	SER	0	0.009	0.031	43.374	0.044	0.044	0.000	0.000	0.000	0.000
219	A	311	ALA	0	-0.020	-0.019	44.555	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	312	GLY	0	-0.019	-0.018	42.223	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	313	ILE	0	-0.018	-0.001	43.300	0.033	0.033	0.000	0.000	0.000	0.000
222	A	314	ALA	0	0.023	0.005	40.460	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	315	PRO	0	0.047	0.027	40.750	0.072	0.072	0.000	0.000	0.000	0.000
224	A	316	ASN	0	-0.005	-0.002	36.784	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	317	THR	0	0.067	0.013	37.252	0.046	0.046	0.000	0.000	0.000	0.000
226	A	318	MET	0	-0.026	0.009	31.818	0.011	0.011	0.000	0.000	0.000	0.000
227	A	319	LEU	0	0.049	0.009	35.274	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	320	ALA	0	0.021	0.025	36.986	0.046	0.046	0.000	0.000	0.000	0.000
229	A	321	LYS	1	0.813	0.897	35.247	8.646	8.646	0.000	0.000	0.000	0.000
230	A	322	VAL	0	-0.004	0.007	33.115	0.071	0.071	0.000	0.000	0.000	0.000
231	A	323	CYS	0	-0.061	-0.015	36.158	0.120	0.120	0.000	0.000	0.000	0.000
232	A	324	SER	0	-0.053	-0.018	39.424	0.135	0.135	0.000	0.000	0.000	0.000
233	A	325	ASP	-1	-0.826	-0.894	35.654	-8.771	-8.771	0.000	0.000	0.000	0.000
234	A	326	LYS	1	0.851	0.939	38.272	8.022	8.022	0.000	0.000	0.000	0.000
235	A	327	ASN	0	-0.025	-0.029	39.731	-0.122	-0.122	0.000	0.000	0.000	0.000
236	A	328	LYS	1	0.804	0.909	38.294	8.379	8.379	0.000	0.000	0.000	0.000
237	A	329	PRO	0	0.028	0.002	42.890	0.097	0.097	0.000	0.000	0.000	0.000
238	A	330	ASN	0	0.048	0.024	45.861	0.066	0.066	0.000	0.000	0.000	0.000
239	A	331	GLY	0	0.043	0.047	46.834	0.164	0.164	0.000	0.000	0.000	0.000
240	A	332	GLN	0	-0.031	-0.035	45.814	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	333	TYR	0	0.005	-0.002	41.355	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	334	GLN	0	0.027	0.003	44.311	0.087	0.087	0.000	0.000	0.000	0.000
243	A	335	ILE	0	-0.021	0.003	38.508	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	336	LEU	0	0.024	-0.005	42.886	0.084	0.084	0.000	0.000	0.000	0.000
245	A	337	PRO	0	0.039	0.019	43.584	-0.196	-0.196	0.000	0.000	0.000	0.000
246	A	338	ASN	0	0.013	0.011	43.234	-0.084	-0.084	0.000	0.000	0.000	0.000
247	A	339	ARG	1	0.927	0.924	34.701	8.533	8.533	0.000	0.000	0.000	0.000
248	A	340	GLN	0	0.002	0.005	38.200	-0.212	-0.212	0.000	0.000	0.000	0.000
249	A	341	ALA	0	0.009	-0.001	39.060	-0.162	-0.162	0.000	0.000	0.000	0.000
250	A	342	VAL	0	-0.020	-0.007	36.028	-0.134	-0.134	0.000	0.000	0.000	0.000
251	A	343	MET	0	-0.011	-0.009	31.564	-0.221	-0.221	0.000	0.000	0.000	0.000
252	A	344	ASP	-1	-0.797	-0.878	34.493	-8.615	-8.615	0.000	0.000	0.000	0.000
253	A	345	PHE	0	-0.084	-0.030	35.408	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	346	ILE	0	-0.004	-0.012	30.675	-0.164	-0.164	0.000	0.000	0.000	0.000
255	A	347	LYS	1	0.851	0.915	31.035	8.562	8.562	0.000	0.000	0.000	0.000
256	A	348	ASP	-1	-0.847	-0.904	28.868	-10.376	-10.376	0.000	0.000	0.000	0.000
257	A	349	LEU	0	-0.029	0.001	29.792	-0.109	-0.109	0.000	0.000	0.000	0.000
258	A	350	PRO	0	-0.006	-0.020	27.283	-0.426	-0.426	0.000	0.000	0.000	0.000
259	A	351	ILE	0	0.059	0.028	22.342	0.334	0.334	0.000	0.000	0.000	0.000
260	A	352	ARG	1	0.909	0.963	25.509	10.931	10.931	0.000	0.000	0.000	0.000
261	A	353	LYS	1	0.779	0.870	26.716	9.337	9.337	0.000	0.000	0.000	0.000
262	A	354	VAL	0	0.015	0.018	27.816	0.427	0.427	0.000	0.000	0.000	0.000
263	A	355	SER	0	0.015	0.002	28.197	-0.458	-0.458	0.000	0.000	0.000	0.000
264	A	356	GLY	0	0.044	0.034	28.526	0.088	0.088	0.000	0.000	0.000	0.000
265	A	357	ILE	0	0.014	0.006	22.616	-0.448	-0.448	0.000	0.000	0.000	0.000
266	A	358	GLY	0	0.010	0.010	23.981	0.126	0.126	0.000	0.000	0.000	0.000
267	A	359	LYS	1	0.904	0.920	22.319	11.419	11.419	0.000	0.000	0.000	0.000
268	A	360	VAL	0	0.029	0.019	17.382	-0.428	-0.428	0.000	0.000	0.000	0.000
269	A	361	THR	0	0.034	0.012	17.756	-1.068	-1.068	0.000	0.000	0.000	0.000
270	A	362	GLU	-1	-0.787	-0.879	18.383	-13.526	-13.526	0.000	0.000	0.000	0.000
271	A	363	LYS	1	0.935	0.970	16.128	17.409	17.409	0.000	0.000	0.000	0.000
272	A	364	MET	0	0.005	0.003	13.543	-1.158	-1.158	0.000	0.000	0.000	0.000
273	A	365	LEU	0	-0.002	0.004	14.431	-0.933	-0.933	0.000	0.000	0.000	0.000
274	A	366	LYS	1	0.901	0.938	16.793	14.105	14.105	0.000	0.000	0.000	0.000
275	A	367	ALA	0	-0.033	-0.008	11.772	-0.097	-0.097	0.000	0.000	0.000	0.000
276	A	368	LEU	0	-0.017	0.000	11.134	-1.540	-1.540	0.000	0.000	0.000	0.000
277	A	369	GLY	0	0.013	0.013	14.066	0.562	0.562	0.000	0.000	0.000	0.000
278	A	370	ILE	0	-0.058	-0.016	16.953	0.980	0.980	0.000	0.000	0.000	0.000
279	A	371	ILE	0	-0.021	-0.021	19.657	0.035	0.035	0.000	0.000	0.000	0.000
280	A	372	THR	0	-0.063	-0.040	22.843	0.657	0.657	0.000	0.000	0.000	0.000
281	A	373	CYS	0	-0.035	-0.028	24.476	-0.480	-0.480	0.000	0.000	0.000	0.000
282	A	374	THR	0	0.021	-0.014	26.115	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	375	GLU	-1	-0.758	-0.857	21.094	-13.923	-13.923	0.000	0.000	0.000	0.000
284	A	376	LEU	0	-0.055	-0.020	21.028	-0.641	-0.641	0.000	0.000	0.000	0.000
285	A	377	TYR	0	0.036	0.014	22.111	-0.339	-0.339	0.000	0.000	0.000	0.000
286	A	378	GLN	0	-0.024	-0.006	21.058	-0.546	-0.546	0.000	0.000	0.000	0.000
287	A	379	GLN	0	0.018	-0.002	15.349	-1.074	-1.074	0.000	0.000	0.000	0.000
288	A	380	ARG	1	0.810	0.888	17.799	11.666	11.666	0.000	0.000	0.000	0.000
289	A	381	ALA	0	0.015	0.012	18.150	-0.172	-0.172	0.000	0.000	0.000	0.000
290	A	382	LEU	0	0.022	0.021	11.073	-0.430	-0.430	0.000	0.000	0.000	0.000
291	A	383	LEU	0	0.009	-0.005	14.537	-0.965	-0.965	0.000	0.000	0.000	0.000
292	A	384	SER	0	-0.065	-0.056	16.822	-0.191	-0.191	0.000	0.000	0.000	0.000
293	A	385	LEU	0	-0.038	-0.014	13.242	0.176	0.176	0.000	0.000	0.000	0.000
294	A	386	LEU	0	-0.029	-0.007	9.724	-1.638	-1.638	0.000	0.000	0.000	0.000
295	A	387	PHE	0	-0.019	-0.006	13.439	-0.197	-0.197	0.000	0.000	0.000	0.000
296	A	388	SER	0	0.033	0.001	16.369	0.670	0.670	0.000	0.000	0.000	0.000
297	A	389	GLU	-1	-0.804	-0.900	19.273	-12.411	-12.411	0.000	0.000	0.000	0.000
298	A	390	THR	0	0.020	0.002	22.286	0.354	0.354	0.000	0.000	0.000	0.000
299	A	391	SER	0	-0.030	0.001	20.021	0.196	0.196	0.000	0.000	0.000	0.000
300	A	392	TRP	0	0.087	0.049	19.752	0.662	0.662	0.000	0.000	0.000	0.000
301	A	393	HIS	1	0.826	0.905	21.933	12.667	12.667	0.000	0.000	0.000	0.000
302	A	394	TYR	0	-0.009	-0.004	25.174	0.478	0.478	0.000	0.000	0.000	0.000
303	A	395	PHE	0	0.005	-0.016	18.565	0.294	0.294	0.000	0.000	0.000	0.000
304	A	396	LEU	0	0.030	0.027	24.433	0.195	0.195	0.000	0.000	0.000	0.000
305	A	397	HIS	0	0.046	0.022	26.295	0.365	0.365	0.000	0.000	0.000	0.000
306	A	398	ILE	0	0.008	0.002	26.972	0.316	0.316	0.000	0.000	0.000	0.000
307	A	399	SER	0	-0.092	-0.054	25.913	0.218	0.218	0.000	0.000	0.000	0.000
308	A	400	LEU	0	0.006	0.013	28.039	0.176	0.176	0.000	0.000	0.000	0.000
309	A	401	GLY	0	0.033	0.011	31.262	0.397	0.397	0.000	0.000	0.000	0.000
310	A	402	LEU	0	-0.016	-0.003	31.944	0.382	0.382	0.000	0.000	0.000	0.000
311	A	403	GLY	0	0.031	-0.007	33.065	-0.275	-0.275	0.000	0.000	0.000	0.000
312	A	404	SER	0	-0.028	-0.018	35.063	0.071	0.071	0.000	0.000	0.000	0.000
313	A	405	THR	0	0.061	0.039	37.954	0.006	0.006	0.000	0.000	0.000	0.000
314	A	406	HIS	0	-0.021	0.000	40.919	0.322	0.322	0.000	0.000	0.000	0.000
315	A	407	LEU	0	-0.026	-0.011	41.260	-0.229	-0.229	0.000	0.000	0.000	0.000
316	A	408	THR	0	0.016	-0.010	42.524	-0.117	-0.117	0.000	0.000	0.000	0.000
317	A	409	ARG	1	0.854	0.933	44.180	7.135	7.135	0.000	0.000	0.000	0.000
318	A	410	ASP	-1	-0.803	-0.904	46.393	-6.201	-6.201	0.000	0.000	0.000	0.000
319	A	411	GLY	0	-0.009	-0.015	49.898	-0.043	-0.043	0.000	0.000	0.000	0.000
320	A	412	GLU	-1	-0.749	-0.832	52.371	-5.729	-5.729	0.000	0.000	0.000	0.000
321	A	413	ARG	1	0.884	0.933	55.768	5.322	5.322	0.000	0.000	0.000	0.000
322	A	414	LYS	1	0.836	0.925	50.116	6.368	6.368	0.000	0.000	0.000	0.000
323	A	415	SER	0	-0.109	-0.069	57.140	0.097	0.097	0.000	0.000	0.000	0.000
324	A	416	MET	0	0.077	0.046	59.674	-0.067	-0.067	0.000	0.000	0.000	0.000
325	A	417	SER	0	-0.042	-0.015	62.429	0.063	0.063	0.000	0.000	0.000	0.000
326	A	418	VAL	0	0.070	0.058	64.418	-0.032	-0.032	0.000	0.000	0.000	0.000
327	A	419	GLU	-1	-0.838	-0.939	64.394	-5.069	-5.069	0.000	0.000	0.000	0.000
328	A	420	ARG	1	0.882	0.940	68.004	4.240	4.240	0.000	0.000	0.000	0.000
329	A	421	THR	0	0.003	-0.012	69.276	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	422	PHE	0	-0.007	0.005	71.800	0.029	0.029	0.000	0.000	0.000	0.000
331	A	423	SER	0	0.036	0.022	75.179	-0.050	-0.050	0.000	0.000	0.000	0.000
332	A	424	GLU	-1	-0.760	-0.858	77.750	-4.037	-4.037	0.000	0.000	0.000	0.000
333	A	425	ILE	0	0.022	0.035	78.061	0.053	0.053	0.000	0.000	0.000	0.000
334	A	426	ASN	0	-0.053	-0.042	79.085	0.007	0.007	0.000	0.000	0.000	0.000
335	A	427	LYS	1	0.936	0.976	81.652	3.812	3.812	0.000	0.000	0.000	0.000
336	A	428	ALA	0	0.098	0.050	82.092	-0.045	-0.045	0.000	0.000	0.000	0.000
337	A	429	GLU	-1	-0.878	-0.946	82.624	-3.801	-3.801	0.000	0.000	0.000	0.000
338	A	430	GLU	-1	-0.900	-0.939	82.211	-3.911	-3.911	0.000	0.000	0.000	0.000
339	A	431	GLN	0	-0.050	-0.030	78.469	-0.048	-0.048	0.000	0.000	0.000	0.000
340	A	432	TYR	0	0.012	-0.008	78.532	-0.048	-0.048	0.000	0.000	0.000	0.000
341	A	433	SER	0	-0.021	-0.029	80.005	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	434	LEU	0	0.005	0.008	75.487	-0.031	-0.031	0.000	0.000	0.000	0.000
343	A	435	CYS	0	-0.024	-0.022	74.368	-0.064	-0.064	0.000	0.000	0.000	0.000
344	A	436	GLN	0	0.017	0.021	75.884	-0.032	-0.032	0.000	0.000	0.000	0.000
345	A	437	GLU	-1	-0.820	-0.899	77.397	-4.152	-4.152	0.000	0.000	0.000	0.000
346	A	438	LEU	0	-0.011	-0.006	71.564	-0.052	-0.052	0.000	0.000	0.000	0.000
347	A	439	CYS	0	-0.082	-0.052	72.488	-0.091	-0.091	0.000	0.000	0.000	0.000
348	A	440	SER	0	-0.011	-0.006	73.367	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	441	GLU	-1	-0.918	-0.963	70.923	-4.562	-4.562	0.000	0.000	0.000	0.000
350	A	442	LEU	0	-0.080	-0.039	67.378	-0.082	-0.082	0.000	0.000	0.000	0.000
351	A	443	ALA	0	0.009	0.005	70.244	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	444	GLN	0	-0.052	-0.028	66.286	-0.077	-0.077	0.000	0.000	0.000	0.000
353	A	445	ASP	-1	-0.814	-0.883	67.202	-4.733	-4.733	0.000	0.000	0.000	0.000
354	A	446	LEU	0	-0.033	-0.045	63.659	-0.072	-0.072	0.000	0.000	0.000	0.000
355	A	447	GLN	0	0.036	0.023	63.300	0.048	0.048	0.000	0.000	0.000	0.000
356	A	448	LYS	1	0.840	0.901	64.136	4.546	4.546	0.000	0.000	0.000	0.000
357	A	449	GLH	0	-0.074	-0.040	64.603	-0.031	-0.031	0.000	0.000	0.000	0.000
358	A	450	ARG	1	0.914	0.939	64.898	4.862	4.862	0.000	0.000	0.000	0.000
359	A	451	LEU	0	-0.007	0.020	71.961	0.040	0.040	0.000	0.000	0.000	0.000
360	A	452	LYN	0	-0.076	-0.045	68.371	-0.074	-0.074	0.000	0.000	0.000	0.000
361	A	453	GLY	0	0.026	0.012	67.707	0.037	0.037	0.000	0.000	0.000	0.000
362	A	454	ARG	1	0.856	0.920	60.255	5.145	5.145	0.000	0.000	0.000	0.000
363	A	455	THR	0	-0.006	-0.001	62.598	0.031	0.031	0.000	0.000	0.000	0.000
364	A	456	VAL	0	0.073	0.051	64.968	-0.064	-0.064	0.000	0.000	0.000	0.000
365	A	457	THR	0	-0.020	-0.021	63.002	0.018	0.018	0.000	0.000	0.000	0.000
366	A	458	ILE	0	0.023	0.020	66.189	0.016	0.016	0.000	0.000	0.000	0.000
367	A	459	LYS	1	0.809	0.894	61.630	5.137	5.137	0.000	0.000	0.000	0.000
368	A	460	LEU	0	0.027	0.013	67.084	0.059	0.059	0.000	0.000	0.000	0.000
369	A	461	LYS	1	0.835	0.911	64.436	4.897	4.897	0.000	0.000	0.000	0.000
370	A	462	ASN	0	0.045	0.006	69.615	0.034	0.034	0.000	0.000	0.000	0.000
371	A	463	VAL	0	0.003	-0.008	72.117	-0.045	-0.045	0.000	0.000	0.000	0.000
372	A	464	ASN	0	0.006	0.014	71.489	0.037	0.037	0.000	0.000	0.000	0.000
373	A	465	PHE	0	-0.027	-0.024	67.474	-0.081	-0.081	0.000	0.000	0.000	0.000
374	A	466	GLU	-1	-0.803	-0.873	66.927	-4.679	-4.679	0.000	0.000	0.000	0.000
375	A	467	VAL	0	-0.051	-0.033	63.434	0.039	0.039	0.000	0.000	0.000	0.000
376	A	468	LYS	1	0.829	0.902	65.820	4.519	4.519	0.000	0.000	0.000	0.000
377	A	469	THR	0	-0.014	-0.017	62.851	0.038	0.038	0.000	0.000	0.000	0.000
378	A	470	ARG	0	0.032	0.063	65.708	0.024	0.024	0.000	0.000	0.000	0.000
379	A	471	ALA	0	0.002	-0.007	64.661	0.003	0.003	0.000	0.000	0.000	0.000
380	A	472	SER	0	0.028	0.021	66.691	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	473	THR	0	-0.017	-0.059	66.228	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	474	VAL	0	-0.051	-0.042	60.749	-0.019	-0.019	0.000	0.000	0.000	0.000
383	A	475	SER	0	-0.085	-0.043	63.997	0.014	0.014	0.000	0.000	0.000	0.000
384	A	476	SER	0	0.095	0.079	65.867	0.059	0.059	0.000	0.000	0.000	0.000
385	A	477	VAL	0	-0.024	-0.020	67.716	-0.104	-0.104	0.000	0.000	0.000	0.000
386	A	478	VAL	0	0.014	0.010	68.597	0.050	0.050	0.000	0.000	0.000	0.000
387	A	479	SER	0	0.022	0.008	71.205	0.035	0.035	0.000	0.000	0.000	0.000
388	A	480	THR	0	-0.013	-0.015	74.761	-0.036	-0.036	0.000	0.000	0.000	0.000
389	A	481	ALA	0	0.007	0.013	77.059	0.055	0.055	0.000	0.000	0.000	0.000
390	A	482	GLU	-1	-0.879	-0.927	72.538	-4.460	-4.460	0.000	0.000	0.000	0.000
391	A	483	GLU	-1	-0.774	-0.899	74.521	-4.091	-4.091	0.000	0.000	0.000	0.000
392	A	484	ILE	0	-0.005	0.004	70.546	-0.052	-0.052	0.000	0.000	0.000	0.000
393	A	485	PHE	0	0.059	0.026	72.960	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	486	ALA	0	-0.017	-0.018	76.055	0.022	0.022	0.000	0.000	0.000	0.000
395	A	487	ILE	0	-0.004	0.005	70.881	0.011	0.011	0.000	0.000	0.000	0.000
396	A	488	ALA	0	-0.001	-0.010	72.975	-0.015	-0.015	0.000	0.000	0.000	0.000
397	A	489	LYS	1	0.859	0.948	73.955	4.093	4.093	0.000	0.000	0.000	0.000
398	A	490	GLU	-1	-0.825	-0.896	73.040	-4.443	-4.443	0.000	0.000	0.000	0.000
399	A	491	LEU	0	-0.001	-0.007	69.570	0.005	0.005	0.000	0.000	0.000	0.000
400	A	492	LEU	0	-0.004	-0.009	73.408	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	493	LYS	1	0.919	0.981	75.642	3.974	3.974	0.000	0.000	0.000	0.000
402	A	494	THR	0	-0.009	-0.040	74.769	0.053	0.053	0.000	0.000	0.000	0.000
403	A	495	GLU	-1	-0.852	-0.909	71.915	-4.557	-4.557	0.000	0.000	0.000	0.000
404	A	496	ILE	0	-0.049	-0.027	75.366	0.014	0.014	0.000	0.000	0.000	0.000
405	A	497	ASP	-1	-0.904	-0.962	79.049	-3.945	-3.945	0.000	0.000	0.000	0.000
406	A	498	ALA	0	-0.059	-0.025	75.340	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	499	ASP	-1	-0.944	-0.974	76.245	-4.231	-4.231	0.000	0.000	0.000	0.000
408	A	500	PHE	0	0.018	0.003	79.270	0.055	0.055	0.000	0.000	0.000	0.000
409	A	501	PRO	0	-0.061	-0.015	82.189	0.035	0.035	0.000	0.000	0.000	0.000
410	A	502	HIS	0	-0.040	-0.014	80.772	0.049	0.049	0.000	0.000	0.000	0.000
411	A	503	PRO	0	-0.026	-0.002	81.278	-0.031	-0.031	0.000	0.000	0.000	0.000
412	A	504	LEU	0	0.054	0.017	74.667	-0.033	-0.033	0.000	0.000	0.000	0.000
413	A	505	ARG	1	0.907	0.943	77.462	3.994	3.994	0.000	0.000	0.000	0.000
414	A	506	LEU	0	-0.024	0.000	73.136	-0.079	-0.079	0.000	0.000	0.000	0.000
415	A	507	ARG	1	0.795	0.866	72.137	4.471	4.471	0.000	0.000	0.000	0.000
416	A	508	LEU	0	-0.059	-0.021	67.053	-0.030	-0.030	0.000	0.000	0.000	0.000
417	A	509	MET	0	0.051	0.029	70.810	0.012	0.012	0.000	0.000	0.000	0.000
418	A	510	GLY	0	0.008	0.006	67.816	-0.015	-0.015	0.000	0.000	0.000	0.000
419	A	511	VAL	0	0.007	0.012	68.226	0.005	0.005	0.000	0.000	0.000	0.000
420	A	512	ARG	1	0.901	0.939	58.883	5.296	5.296	0.000	0.000	0.000	0.000
421	A	513	ILE	0	0.034	0.030	63.789	-0.014	-0.014	0.000	0.000	0.000	0.000
422	A	514	SER	0	-0.040	-0.032	59.389	-0.085	-0.085	0.000	0.000	0.000	0.000
423	A	515	SER	0	-0.028	-0.007	59.815	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:LYS)