FMO DATABASE

FMODB ID: K2R83

Calculation Name: 1JEY-A-Xray372

Preferred Name: DNA-PK/Ku70/Ku85

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 1JEY

Chain ID: A

ChEMBL ID: CHEMBL4106136

UniProt ID: P13010

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8902848.807659
FMO2-HF: Nuclear repulsion	8704527.525624
FMO2-HF: Total energy	-198321.282035
FMO2-MP2: Total energy	-198899.058104

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:34:GLY)

Summations of interaction energy for fragment #1(A:34:GLY)

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.
-4.096	-0.335	0.55	-1.806	-2.504	-0.006

Interaction energy analysis for fragmet #1(A:34:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.024

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	36	ASP	-1	-0.730	-0.843	3.810	-3.461	-2.121	-0.013	-0.540	-0.787	-0.001
4	A	37	SER	0	-0.011	-0.017	6.012	0.652	0.652	0.000	0.000	0.000	0.000
5	A	38	LEU	0	-0.041	-0.015	8.993	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	39	ILE	0	0.027	0.021	12.593	0.062	0.062	0.000	0.000	0.000	0.000
7	A	40	PHE	0	-0.009	-0.014	15.649	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.003	-0.001	18.973	0.027	0.027	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.002	-0.013	21.750	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	43	ASP	-1	-0.726	-0.797	25.280	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.023	0.006	28.584	0.000	0.000	0.000	0.000	0.000	0.000
12	A	45	SER	0	0.012	-0.038	31.319	0.009	0.009	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.855	0.900	34.163	0.043	0.043	0.000	0.000	0.000	0.000
14	A	47	ALA	0	0.039	0.020	36.072	0.001	0.001	0.000	0.000	0.000	0.000
15	A	48	MET	0	-0.026	0.026	28.894	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.066	-0.036	32.584	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	50	GLU	-1	-0.823	-0.903	36.280	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	51	SER	0	0.022	-0.005	37.842	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.035	-0.017	36.535	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	53	SER	0	-0.076	-0.033	41.390	0.002	0.002	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.825	-0.893	39.720	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.957	-0.964	42.112	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.869	-0.939	35.245	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.052	-0.033	32.652	0.004	0.004	0.000	0.000	0.000	0.000
25	A	58	THR	0	0.005	0.001	34.653	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	59	PRO	0	0.044	0.011	31.846	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	60	PHE	0	0.023	0.022	29.369	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	61	ASP	-1	-0.772	-0.875	29.462	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	62	MET	0	-0.036	0.008	29.399	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	63	SER	0	0.020	-0.025	25.858	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	64	ILE	0	-0.013	0.005	25.088	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	65	GLN	0	-0.043	-0.038	25.365	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	66	CYS	0	-0.021	0.012	22.611	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	67	ILE	0	-0.015	0.002	20.087	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	68	GLN	0	-0.039	-0.040	20.708	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.018	-0.009	21.576	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	70	VAL	0	-0.006	0.021	16.326	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	71	TYR	0	-0.012	-0.042	17.274	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	72	ILE	0	0.027	0.003	17.815	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.019	-0.008	18.312	0.012	0.012	0.000	0.000	0.000	0.000
41	A	74	LYS	1	0.798	0.903	10.793	0.790	0.790	0.000	0.000	0.000	0.000
42	A	75	ILE	0	-0.005	0.014	14.597	0.000	0.000	0.000	0.000	0.000	0.000
43	A	76	ILE	0	-0.055	-0.023	17.005	0.016	0.016	0.000	0.000	0.000	0.000
44	A	77	SER	0	-0.098	-0.061	15.040	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	78	SER	0	-0.085	-0.040	13.279	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.845	-0.912	9.956	-0.939	-0.939	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.861	0.918	2.548	0.272	0.578	0.410	-0.279	-0.437	0.002
48	A	81	ASP	-1	-0.846	-0.913	7.236	-1.748	-1.748	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.085	-0.024	8.143	0.322	0.322	0.000	0.000	0.000	0.000
50	A	83	LEU	0	-0.004	-0.003	10.576	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.041	0.012	13.928	0.071	0.071	0.000	0.000	0.000	0.000
52	A	85	VAL	0	-0.041	-0.014	16.460	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	86	VAL	0	0.010	0.003	19.495	0.025	0.025	0.000	0.000	0.000	0.000
54	A	87	PHE	0	0.045	0.027	22.201	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	88	TYR	0	0.010	-0.015	25.642	0.006	0.006	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.052	0.036	28.003	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	90	THR	0	-0.074	-0.031	29.868	0.000	0.000	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.912	-0.940	32.309	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	92	LYS	1	0.856	0.941	32.115	0.003	0.003	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.898	-0.937	29.487	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.835	0.898	23.078	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	95	ASN	0	-0.010	-0.023	23.669	0.000	0.000	0.000	0.000	0.000	0.000
63	A	96	SER	0	0.042	0.023	21.520	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.012	0.000	24.049	0.004	0.004	0.000	0.000	0.000	0.000
65	A	98	ASN	0	-0.058	-0.022	26.469	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	99	PHE	0	0.011	0.015	25.487	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	100	LYS	1	0.908	0.944	29.043	0.005	0.005	0.000	0.000	0.000	0.000
68	A	101	ASN	0	-0.022	-0.021	30.563	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	102	ILE	0	0.038	0.022	24.590	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	103	TYR	0	0.015	-0.004	26.344	0.014	0.014	0.000	0.000	0.000	0.000
71	A	104	VAL	0	0.009	0.005	20.168	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.017	0.012	23.061	0.015	0.015	0.000	0.000	0.000	0.000
73	A	106	GLN	0	-0.059	-0.035	19.099	0.002	0.002	0.000	0.000	0.000	0.000
74	A	107	GLU	-1	-0.804	-0.898	17.074	0.060	0.060	0.000	0.000	0.000	0.000
75	A	108	LEU	0	-0.021	-0.006	10.799	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	109	ASP	-1	-0.842	-0.910	12.877	0.326	0.326	0.000	0.000	0.000	0.000
77	A	110	ASN	0	-0.088	-0.043	10.834	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.023	0.028	13.196	0.029	0.029	0.000	0.000	0.000	0.000
79	A	112	GLY	0	0.035	-0.001	16.249	0.026	0.026	0.000	0.000	0.000	0.000
80	A	113	ALA	0	0.033	0.015	19.141	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	114	LYS	1	1.016	0.997	22.838	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	115	ARG	1	0.877	0.955	16.600	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	116	ILE	0	0.037	0.021	19.913	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	117	LEU	0	0.025	0.004	23.135	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.866	-0.935	24.335	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.009	0.000	21.384	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.814	-0.879	25.996	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	121	GLN	0	-0.083	-0.029	28.767	0.004	0.004	0.000	0.000	0.000	0.000
89	A	122	PHE	0	-0.011	-0.010	27.241	0.004	0.004	0.000	0.000	0.000	0.000
90	A	123	LYS	1	0.877	0.957	28.473	0.067	0.067	0.000	0.000	0.000	0.000
91	A	124	GLY	0	0.024	0.009	31.799	0.007	0.007	0.000	0.000	0.000	0.000
92	A	125	GLN	0	-0.011	-0.014	35.210	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.012	-0.010	37.536	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.041	0.025	33.816	0.004	0.004	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.018	0.010	34.351	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.828	0.889	35.556	0.021	0.021	0.000	0.000	0.000	0.000
97	A	130	ARG	1	0.915	0.945	34.245	0.029	0.029	0.000	0.000	0.000	0.000
98	A	131	PHE	0	0.006	-0.001	28.417	0.003	0.003	0.000	0.000	0.000	0.000
99	A	132	GLN	0	-0.011	-0.013	33.144	0.005	0.005	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.806	-0.864	35.912	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	134	MET	0	-0.074	-0.016	30.811	0.004	0.004	0.000	0.000	0.000	0.000
102	A	135	MET	0	-0.071	-0.047	27.745	0.004	0.004	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.103	0.067	33.180	0.000	0.000	0.000	0.000	0.000	0.000
104	A	137	HIS	0	-0.058	-0.056	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.035	-0.011	34.938	0.003	0.003	0.000	0.000	0.000	0.000
106	A	139	SER	0	-0.045	-0.012	34.663	0.004	0.004	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.813	-0.906	35.075	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	141	TYR	0	-0.005	-0.015	30.194	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	142	SER	0	-0.020	-0.060	30.517	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	143	LEU	0	0.077	0.023	25.811	0.001	0.001	0.000	0.000	0.000	0.000
111	A	144	SER	0	0.009	0.013	25.638	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	145	GLU	-1	-0.862	-0.896	25.044	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	146	VAL	0	0.006	0.002	23.535	0.005	0.005	0.000	0.000	0.000	0.000
114	A	147	LEU	0	0.005	-0.001	20.771	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	148	TRP	0	-0.001	-0.009	20.207	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	149	VAL	0	-0.006	0.008	20.271	0.010	0.010	0.000	0.000	0.000	0.000
117	A	150	CYS	0	-0.043	-0.020	17.825	0.009	0.009	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.018	-0.004	15.860	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	152	ASN	0	-0.048	-0.027	15.328	0.010	0.010	0.000	0.000	0.000	0.000
120	A	153	LEU	0	0.020	0.017	15.486	0.035	0.035	0.000	0.000	0.000	0.000
121	A	154	PHE	0	-0.039	-0.033	10.654	0.015	0.015	0.000	0.000	0.000	0.000
122	A	155	SER	0	-0.056	-0.031	11.228	0.087	0.087	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.867	-0.926	13.536	0.205	0.205	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.072	-0.028	8.472	0.091	0.091	0.000	0.000	0.000	0.000
125	A	158	GLN	0	0.073	0.035	10.756	0.114	0.114	0.000	0.000	0.000	0.000
126	A	159	PHE	0	-0.065	-0.038	6.486	0.299	0.299	0.000	0.000	0.000	0.000
127	A	160	LYS	1	0.969	0.985	4.076	-2.087	-1.911	0.002	-0.046	-0.131	0.000
128	A	161	MET	0	0.019	0.030	3.610	2.559	2.974	0.047	-0.202	-0.261	0.000
129	A	162	SER	0	-0.097	-0.072	2.999	-4.065	-2.648	0.104	-0.715	-0.806	-0.007
130	A	163	HIS	0	-0.010	-0.010	4.115	1.039	1.146	0.000	-0.024	-0.082	0.000
131	A	164	LYS	1	0.917	0.969	7.042	0.674	0.674	0.000	0.000	0.000	0.000
132	A	165	ARG	1	0.831	0.910	10.027	0.662	0.662	0.000	0.000	0.000	0.000
133	A	166	ILE	0	0.034	0.018	13.022	0.024	0.024	0.000	0.000	0.000	0.000
134	A	167	MET	0	-0.021	0.009	16.441	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.008	0.007	18.932	0.019	0.019	0.000	0.000	0.000	0.000
136	A	169	PHE	0	0.020	0.005	20.785	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	170	THR	0	0.003	-0.052	25.392	0.013	0.013	0.000	0.000	0.000	0.000
138	A	171	ASN	0	-0.003	0.005	28.834	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	172	GLU	-1	-0.856	-0.921	31.506	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.789	-0.882	31.490	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	174	ASN	0	-0.025	-0.040	33.160	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	175	PRO	0	0.023	0.017	30.314	0.006	0.006	0.000	0.000	0.000	0.000
143	A	176	HIS	0	0.002	-0.005	31.627	0.003	0.003	0.000	0.000	0.000	0.000
144	A	177	GLY	0	0.033	0.040	35.297	0.002	0.002	0.000	0.000	0.000	0.000
145	A	178	ASN	0	-0.035	-0.023	37.973	0.000	0.000	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.823	-0.926	37.126	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	180	SER	0	0.057	0.024	36.544	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	181	ALA	0	0.007	0.029	35.834	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.851	0.942	33.100	0.039	0.039	0.000	0.000	0.000	0.000
150	A	183	ALA	0	0.008	0.002	31.803	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	184	SER	0	-0.056	-0.054	31.450	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.923	0.953	29.891	0.032	0.032	0.000	0.000	0.000	0.000
153	A	186	ALA	0	0.020	0.006	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	187	ARG	1	0.871	0.931	26.411	0.077	0.077	0.000	0.000	0.000	0.000
155	A	188	THR	0	-0.019	-0.004	26.375	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	189	LYS	1	0.824	0.919	20.366	0.067	0.067	0.000	0.000	0.000	0.000
157	A	190	ALA	0	0.026	0.007	22.295	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	191	GLY	0	-0.042	-0.035	21.679	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.816	-0.897	21.027	-0.098	-0.098	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.030	-0.009	17.375	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.882	0.944	16.960	0.144	0.144	0.000	0.000	0.000	0.000
162	A	195	ASP	-1	-0.932	-0.951	17.656	-0.177	-0.177	0.000	0.000	0.000	0.000
163	A	196	THR	0	-0.073	-0.040	14.898	0.002	0.002	0.000	0.000	0.000	0.000
164	A	197	GLY	0	-0.063	-0.019	12.915	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	198	ILE	0	-0.088	-0.042	12.269	-0.104	-0.104	0.000	0.000	0.000	0.000
166	A	199	PHE	0	-0.031	-0.017	11.823	0.023	0.023	0.000	0.000	0.000	0.000
167	A	200	LEU	0	0.030	0.017	15.495	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.802	-0.887	17.059	-0.384	-0.384	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.002	-0.007	19.863	0.011	0.011	0.000	0.000	0.000	0.000
170	A	203	MET	0	-0.069	-0.029	20.585	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	204	HIS	0	-0.006	0.013	24.719	0.005	0.005	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.038	-0.034	27.660	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.874	0.914	30.849	0.077	0.077	0.000	0.000	0.000	0.000
174	A	207	LYS	1	0.889	0.936	34.578	0.078	0.078	0.000	0.000	0.000	0.000
175	A	208	PRO	0	-0.006	0.012	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	209	GLY	0	-0.041	-0.024	40.661	0.001	0.001	0.000	0.000	0.000	0.000
177	A	210	GLY	0	-0.011	0.003	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	211	PHE	0	-0.044	-0.013	29.825	0.000	0.000	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.815	-0.902	34.283	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	213	ILE	0	0.000	-0.020	28.417	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	SER	0	-0.154	-0.101	31.507	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	215	LEU	0	-0.002	0.017	33.807	0.003	0.003	0.000	0.000	0.000	0.000
183	A	216	PHE	0	-0.036	-0.026	29.207	0.004	0.004	0.000	0.000	0.000	0.000
184	A	217	TYR	0	0.080	0.017	26.230	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.979	1.010	26.970	0.095	0.095	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.863	-0.911	27.565	-0.112	-0.112	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.064	-0.033	23.735	0.002	0.002	0.000	0.000	0.000	0.000
188	A	221	ILE	0	0.004	0.012	22.125	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	222	SER	0	-0.034	-0.008	18.152	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	231	VAL	0	0.003	-0.002	27.849	0.005	0.005	0.000	0.000	0.000	0.000
191	A	232	HIS	0	-0.086	-0.048	25.038	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	233	PHE	0	-0.004	-0.003	22.152	0.002	0.002	0.000	0.000	0.000	0.000
193	A	234	GLU	-1	-0.748	-0.852	27.585	-0.115	-0.115	0.000	0.000	0.000	0.000
194	A	235	GLU	-1	-0.832	-0.917	29.491	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	236	SER	0	-0.031	-0.026	27.760	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	237	SER	0	0.035	0.009	30.876	0.004	0.004	0.000	0.000	0.000	0.000
197	A	238	LYS	1	0.877	0.935	32.592	0.109	0.109	0.000	0.000	0.000	0.000
198	A	239	LEU	0	0.051	0.016	27.684	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.839	-0.914	28.483	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.804	-0.889	27.914	-0.136	-0.136	0.000	0.000	0.000	0.000
201	A	242	LEU	0	0.003	0.009	25.266	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	243	LEU	0	0.037	-0.002	22.979	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.803	0.891	22.900	0.123	0.123	0.000	0.000	0.000	0.000
204	A	245	LYS	1	0.828	0.906	22.466	0.126	0.126	0.000	0.000	0.000	0.000
205	A	246	VAL	0	0.040	-0.001	19.424	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	247	ARG	1	0.885	0.934	18.710	0.151	0.151	0.000	0.000	0.000	0.000
207	A	248	ALA	0	-0.100	-0.042	17.965	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	249	LYS	1	0.807	0.885	16.087	0.288	0.288	0.000	0.000	0.000	0.000
209	A	250	GLU	-1	-0.886	-0.937	14.832	-0.416	-0.416	0.000	0.000	0.000	0.000
210	A	251	THR	0	-0.007	-0.015	10.798	-0.119	-0.119	0.000	0.000	0.000	0.000
211	A	252	ARG	1	0.869	0.956	9.166	1.203	1.203	0.000	0.000	0.000	0.000
212	A	253	LYS	1	0.957	0.980	10.874	0.414	0.414	0.000	0.000	0.000	0.000
213	A	254	ARG	1	0.992	0.985	7.720	0.607	0.607	0.000	0.000	0.000	0.000
214	A	255	ALA	0	-0.031	-0.004	10.717	0.090	0.090	0.000	0.000	0.000	0.000
215	A	256	LEU	0	-0.021	-0.015	12.113	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	257	SER	0	-0.024	-0.032	14.728	0.049	0.049	0.000	0.000	0.000	0.000
217	A	258	ARG	1	0.891	0.961	12.105	0.374	0.374	0.000	0.000	0.000	0.000
218	A	259	LEU	0	-0.033	-0.015	16.727	0.029	0.029	0.000	0.000	0.000	0.000
219	A	260	LYS	1	0.975	0.992	20.406	0.071	0.071	0.000	0.000	0.000	0.000
220	A	261	LEU	0	0.009	0.005	23.567	0.006	0.006	0.000	0.000	0.000	0.000
221	A	262	LYS	1	0.887	0.940	26.263	0.068	0.068	0.000	0.000	0.000	0.000
222	A	263	LEU	0	0.042	0.017	29.479	0.002	0.002	0.000	0.000	0.000	0.000
223	A	264	ASN	0	-0.005	-0.029	32.552	0.002	0.002	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.925	0.954	32.255	0.033	0.033	0.000	0.000	0.000	0.000
225	A	266	ASP	-1	-0.840	-0.894	32.096	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	267	ILE	0	-0.004	0.008	31.391	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	268	VAL	0	-0.033	-0.032	25.687	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	269	ILE	0	0.058	0.046	25.413	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	270	SER	0	-0.027	-0.028	19.857	0.012	0.012	0.000	0.000	0.000	0.000
230	A	271	VAL	0	-0.018	-0.011	20.564	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	272	GLY	0	-0.002	-0.006	17.047	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	273	ILE	0	-0.024	-0.006	17.221	0.017	0.017	0.000	0.000	0.000	0.000
233	A	274	TYR	0	0.026	0.007	13.512	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	275	ASN	0	0.009	-0.012	16.114	0.005	0.005	0.000	0.000	0.000	0.000
235	A	276	LEU	0	0.031	0.024	17.959	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	277	VAL	0	0.021	0.022	20.024	0.006	0.006	0.000	0.000	0.000	0.000
237	A	278	GLN	0	0.032	0.003	17.444	0.000	0.000	0.000	0.000	0.000	0.000
238	A	279	LYS	1	0.926	0.962	20.510	0.070	0.070	0.000	0.000	0.000	0.000
239	A	280	ALA	0	0.060	0.044	20.232	0.006	0.006	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.031	-0.024	20.504	0.017	0.017	0.000	0.000	0.000	0.000
241	A	282	LYS	1	0.963	0.993	21.059	0.007	0.007	0.000	0.000	0.000	0.000
242	A	283	PRO	0	0.028	0.018	18.514	0.009	0.009	0.000	0.000	0.000	0.000
243	A	284	PRO	0	-0.038	-0.012	18.645	0.007	0.007	0.000	0.000	0.000	0.000
244	A	285	PRO	0	0.021	-0.002	20.773	0.006	0.006	0.000	0.000	0.000	0.000
245	A	286	ILE	0	0.007	-0.001	17.659	0.009	0.009	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.890	0.945	21.850	-0.099	-0.099	0.000	0.000	0.000	0.000
247	A	288	LEU	0	0.031	0.019	22.003	0.016	0.016	0.000	0.000	0.000	0.000
248	A	289	TYR	0	-0.044	-0.038	24.972	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	290	ARG	1	0.979	0.975	27.442	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.891	-0.931	30.395	0.083	0.083	0.000	0.000	0.000	0.000
251	A	292	THR	0	0.023	0.015	26.275	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.076	-0.033	25.607	0.002	0.002	0.000	0.000	0.000	0.000
253	A	294	GLU	-1	-0.877	-0.923	21.849	0.196	0.196	0.000	0.000	0.000	0.000
254	A	295	PRO	0	-0.004	-0.016	18.339	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	296	VAL	0	0.025	0.031	21.055	0.012	0.012	0.000	0.000	0.000	0.000
256	A	297	LYS	1	0.933	0.975	17.267	-0.243	-0.243	0.000	0.000	0.000	0.000
257	A	298	THR	0	0.008	-0.020	21.318	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	299	LYS	1	0.917	0.960	22.614	-0.168	-0.168	0.000	0.000	0.000	0.000
259	A	300	THR	0	0.041	0.019	24.866	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	301	ARG	1	0.944	0.978	27.049	-0.105	-0.105	0.000	0.000	0.000	0.000
261	A	302	THR	0	0.046	0.017	29.600	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	303	PHE	0	0.009	0.010	32.650	0.003	0.003	0.000	0.000	0.000	0.000
263	A	304	ASN	0	0.033	0.031	36.001	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	305	THR	0	0.030	0.003	39.537	0.001	0.001	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.027	-0.010	41.688	0.000	0.000	0.000	0.000	0.000	0.000
266	A	307	THR	0	0.029	0.005	42.043	0.001	0.001	0.000	0.000	0.000	0.000
267	A	308	GLY	0	0.046	0.036	39.747	0.001	0.001	0.000	0.000	0.000	0.000
268	A	309	GLY	0	-0.033	-0.010	38.054	0.004	0.004	0.000	0.000	0.000	0.000
269	A	310	LEU	0	-0.048	-0.039	30.402	0.000	0.000	0.000	0.000	0.000	0.000
270	A	311	LEU	0	-0.014	-0.012	33.793	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	312	LEU	0	-0.022	0.006	31.485	0.006	0.006	0.000	0.000	0.000	0.000
272	A	313	PRO	0	-0.031	-0.033	28.581	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	314	SER	0	-0.004	-0.001	31.415	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	315	ASP	-1	-0.828	-0.906	34.372	0.054	0.054	0.000	0.000	0.000	0.000
275	A	316	THR	0	-0.073	-0.033	33.476	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	317	LYS	1	0.884	0.926	35.841	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	318	ARG	1	0.830	0.914	31.358	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	319	SER	0	0.005	-0.007	37.271	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	320	GLN	0	0.039	0.032	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	321	ILE	0	-0.005	-0.005	41.698	0.000	0.000	0.000	0.000	0.000	0.000
281	A	322	TYR	0	0.002	-0.005	41.607	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	323	GLY	0	0.008	0.007	47.543	0.000	0.000	0.000	0.000	0.000	0.000
283	A	324	SER	0	0.014	0.004	50.904	0.000	0.000	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.944	0.971	49.344	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	326	GLN	0	0.042	0.030	44.603	0.000	0.000	0.000	0.000	0.000	0.000
286	A	327	ILE	0	-0.018	-0.003	42.897	0.000	0.000	0.000	0.000	0.000	0.000
287	A	328	ILE	0	-0.033	-0.026	40.993	0.001	0.001	0.000	0.000	0.000	0.000
288	A	329	LEU	0	0.015	0.020	37.936	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	330	GLU	-1	-0.753	-0.866	35.893	0.030	0.030	0.000	0.000	0.000	0.000
290	A	331	LYS	1	0.946	0.962	26.302	-0.052	-0.052	0.000	0.000	0.000	0.000
291	A	332	GLU	-1	-0.882	-0.954	31.126	0.033	0.033	0.000	0.000	0.000	0.000
292	A	333	GLU	-1	-0.807	-0.901	32.454	0.011	0.011	0.000	0.000	0.000	0.000
293	A	334	THR	0	-0.079	-0.047	32.681	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	335	GLU	-1	-0.887	-0.937	28.124	0.009	0.009	0.000	0.000	0.000	0.000
295	A	336	GLU	-1	-0.797	-0.890	30.936	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	337	LEU	0	-0.038	0.002	33.070	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	338	LYS	1	0.785	0.868	28.856	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	339	ARG	1	0.786	0.887	29.990	0.000	0.000	0.000	0.000	0.000	0.000
299	A	340	PHE	0	0.044	0.021	30.935	0.000	0.000	0.000	0.000	0.000	0.000
300	A	341	ASP	-1	-0.819	-0.848	29.734	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	342	ASP	-1	-0.845	-0.907	26.610	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	343	PRO	0	-0.040	-0.044	22.434	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	344	GLY	0	-0.061	-0.038	23.882	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	345	LEU	0	0.008	0.012	24.303	0.003	0.003	0.000	0.000	0.000	0.000
305	A	346	MET	0	-0.035	-0.010	27.134	0.000	0.000	0.000	0.000	0.000	0.000
306	A	347	LEU	0	0.039	0.018	30.709	0.001	0.001	0.000	0.000	0.000	0.000
307	A	348	MET	0	-0.077	-0.034	32.870	0.006	0.006	0.000	0.000	0.000	0.000
308	A	349	GLY	0	0.029	0.014	35.718	0.004	0.004	0.000	0.000	0.000	0.000
309	A	350	PHE	0	0.002	0.001	34.188	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	351	LYS	1	0.929	0.969	37.639	0.061	0.061	0.000	0.000	0.000	0.000
311	A	352	PRO	0	0.065	0.032	38.480	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	353	LEU	0	0.084	0.033	35.242	0.002	0.002	0.000	0.000	0.000	0.000
313	A	354	VAL	0	0.044	0.027	39.016	0.000	0.000	0.000	0.000	0.000	0.000
314	A	355	LEU	0	-0.092	-0.042	41.477	0.003	0.003	0.000	0.000	0.000	0.000
315	A	356	LEU	0	-0.051	-0.024	35.170	0.002	0.002	0.000	0.000	0.000	0.000
316	A	357	LYS	1	0.918	0.965	38.910	0.050	0.050	0.000	0.000	0.000	0.000
317	A	358	LYS	1	1.048	1.017	37.181	0.068	0.068	0.000	0.000	0.000	0.000
318	A	359	HIS	0	0.017	0.001	37.026	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	360	HIS	0	-0.039	-0.024	37.399	0.006	0.006	0.000	0.000	0.000	0.000
320	A	361	TYR	0	0.046	0.032	29.342	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	362	LEU	0	0.023	0.022	31.256	0.004	0.004	0.000	0.000	0.000	0.000
322	A	363	ARG	1	0.886	0.940	23.328	0.105	0.105	0.000	0.000	0.000	0.000
323	A	364	PRO	0	-0.018	-0.004	24.441	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	365	SER	0	0.000	-0.006	25.458	0.003	0.003	0.000	0.000	0.000	0.000
325	A	366	LEU	0	-0.054	-0.018	20.087	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	367	PHE	0	-0.003	0.006	19.858	0.007	0.007	0.000	0.000	0.000	0.000
327	A	368	VAL	0	0.001	-0.003	20.517	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	369	TYR	0	0.036	0.020	18.890	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	370	PRO	0	0.025	0.028	20.161	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	371	GLU	-1	-0.843	-0.909	14.683	-0.432	-0.432	0.000	0.000	0.000	0.000
331	A	372	GLU	-1	-0.730	-0.841	18.716	-0.164	-0.164	0.000	0.000	0.000	0.000
332	A	373	SER	0	-0.072	-0.047	15.208	0.021	0.021	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.060	-0.022	15.785	0.018	0.018	0.000	0.000	0.000	0.000
334	A	375	VAL	0	-0.019	-0.006	18.975	0.020	0.020	0.000	0.000	0.000	0.000
335	A	376	ILE	0	0.066	0.049	22.547	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	377	GLY	0	0.021	0.004	24.081	0.014	0.014	0.000	0.000	0.000	0.000
337	A	378	SER	0	-0.033	-0.044	23.077	0.011	0.011	0.000	0.000	0.000	0.000
338	A	379	SER	0	-0.010	-0.046	23.044	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	380	THR	0	0.011	0.031	25.248	0.001	0.001	0.000	0.000	0.000	0.000
340	A	381	LEU	0	0.020	0.016	28.790	0.006	0.006	0.000	0.000	0.000	0.000
341	A	382	PHE	0	0.008	0.004	24.746	0.004	0.004	0.000	0.000	0.000	0.000
342	A	383	SER	0	0.014	-0.022	27.643	0.001	0.001	0.000	0.000	0.000	0.000
343	A	384	ALA	0	0.003	0.017	29.465	0.005	0.005	0.000	0.000	0.000	0.000
344	A	385	LEU	0	-0.026	-0.017	29.904	0.006	0.006	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.011	0.008	27.921	0.005	0.005	0.000	0.000	0.000	0.000
346	A	387	ILE	0	0.029	0.014	31.470	0.004	0.004	0.000	0.000	0.000	0.000
347	A	388	LYS	1	0.786	0.866	34.343	0.083	0.083	0.000	0.000	0.000	0.000
348	A	389	CYS	0	-0.101	-0.054	33.643	0.006	0.006	0.000	0.000	0.000	0.000
349	A	390	LEU	0	0.016	0.007	32.510	0.004	0.004	0.000	0.000	0.000	0.000
350	A	391	GLU	-1	-0.790	-0.865	36.222	-0.074	-0.074	0.000	0.000	0.000	0.000
351	A	392	LYS	1	0.897	0.945	39.236	0.070	0.070	0.000	0.000	0.000	0.000
352	A	393	GLU	-1	-0.907	-0.929	38.489	-0.067	-0.067	0.000	0.000	0.000	0.000
353	A	394	VAL	0	-0.075	-0.036	37.158	0.004	0.004	0.000	0.000	0.000	0.000
354	A	395	ALA	0	0.025	0.007	34.059	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	396	ALA	0	0.033	0.017	31.546	0.006	0.006	0.000	0.000	0.000	0.000
356	A	397	LEU	0	-0.055	-0.017	32.239	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	398	CYS	0	-0.010	-0.006	29.880	0.000	0.000	0.000	0.000	0.000	0.000
358	A	399	ARG	1	0.827	0.880	31.500	0.048	0.048	0.000	0.000	0.000	0.000
359	A	400	TYR	0	-0.010	-0.019	21.396	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	401	THR	0	0.044	0.027	25.565	0.005	0.005	0.000	0.000	0.000	0.000
361	A	402	PRO	0	0.011	0.005	21.459	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	403	ARG	1	0.972	0.987	20.296	0.011	0.011	0.000	0.000	0.000	0.000
363	A	404	ARG	1	0.880	0.906	21.956	0.021	0.021	0.000	0.000	0.000	0.000
364	A	405	ASN	0	-0.014	-0.008	24.435	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	406	ILE	0	-0.023	0.000	24.711	0.002	0.002	0.000	0.000	0.000	0.000
366	A	407	PRO	0	0.055	0.030	27.792	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	408	PRO	0	-0.018	0.009	29.500	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	409	TYR	0	-0.023	-0.042	29.309	0.002	0.002	0.000	0.000	0.000	0.000
369	A	410	PHE	0	-0.035	-0.011	30.608	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	411	VAL	0	-0.006	-0.009	27.774	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	412	ALA	0	-0.011	-0.014	30.945	0.004	0.004	0.000	0.000	0.000	0.000
372	A	413	LEU	0	-0.022	-0.008	26.885	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	414	VAL	0	0.013	-0.019	29.869	0.006	0.006	0.000	0.000	0.000	0.000
374	A	415	PRO	0	0.004	0.024	29.832	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	416	GLN	0	-0.060	-0.040	25.337	0.013	0.013	0.000	0.000	0.000	0.000
376	A	417	GLU	-1	-0.895	-0.956	28.829	-0.121	-0.121	0.000	0.000	0.000	0.000
377	A	418	GLU	-1	-0.897	-0.945	26.181	-0.196	-0.196	0.000	0.000	0.000	0.000
378	A	419	GLU	-1	-0.888	-0.923	28.396	-0.119	-0.119	0.000	0.000	0.000	0.000
379	A	420	LEU	0	-0.025	-0.017	27.349	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	421	ASP	-1	-0.738	-0.861	29.897	-0.139	-0.139	0.000	0.000	0.000	0.000
381	A	422	ASP	-1	-0.894	-0.952	31.937	-0.115	-0.115	0.000	0.000	0.000	0.000
382	A	423	GLN	0	0.004	-0.004	29.791	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	424	LYS	1	0.789	0.879	29.247	0.115	0.115	0.000	0.000	0.000	0.000
384	A	425	ILE	0	-0.018	-0.003	24.623	-0.018	-0.018	0.000	0.000	0.000	0.000
385	A	426	GLN	0	-0.065	-0.059	22.282	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	427	VAL	0	-0.035	-0.005	24.589	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	428	THR	0	-0.036	-0.030	26.283	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	429	PRO	0	-0.026	0.005	22.178	0.003	0.003	0.000	0.000	0.000	0.000
389	A	430	PRO	0	0.057	0.040	23.927	0.011	0.011	0.000	0.000	0.000	0.000
390	A	431	GLY	0	-0.032	-0.042	24.467	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	432	PHE	0	-0.015	-0.005	25.192	0.015	0.015	0.000	0.000	0.000	0.000
392	A	433	GLN	0	0.057	0.033	25.314	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	434	LEU	0	-0.038	-0.010	23.640	0.012	0.012	0.000	0.000	0.000	0.000
394	A	435	VAL	0	0.024	0.006	26.677	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	436	PHE	0	0.018	-0.010	24.358	0.006	0.006	0.000	0.000	0.000	0.000
396	A	437	LEU	0	-0.040	-0.016	30.124	0.002	0.002	0.000	0.000	0.000	0.000
397	A	438	PRO	0	-0.033	-0.005	33.739	0.001	0.001	0.000	0.000	0.000	0.000
398	A	439	PHE	0	0.015	0.008	33.337	0.000	0.000	0.000	0.000	0.000	0.000
399	A	440	ALA	0	-0.027	-0.034	37.664	0.000	0.000	0.000	0.000	0.000	0.000
400	A	441	ASP	-1	-0.875	-0.938	38.695	-0.029	-0.029	0.000	0.000	0.000	0.000
401	A	442	ASP	-1	-0.842	-0.894	35.278	-0.044	-0.044	0.000	0.000	0.000	0.000
402	A	443	LYS	1	0.826	0.925	38.176	0.043	0.043	0.000	0.000	0.000	0.000
403	A	444	ARG	1	0.985	0.986	39.503	0.032	0.032	0.000	0.000	0.000	0.000
404	A	445	LYS	1	0.939	0.978	43.678	0.027	0.027	0.000	0.000	0.000	0.000
405	A	446	MET	0	0.020	-0.003	44.605	0.000	0.000	0.000	0.000	0.000	0.000
406	A	447	PRO	0	-0.016	0.000	49.471	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	448	PHE	0	-0.030	-0.015	52.786	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	449	THR	0	0.048	0.029	54.584	0.001	0.001	0.000	0.000	0.000	0.000
409	A	450	GLU	-1	-0.926	-0.968	57.429	-0.021	-0.021	0.000	0.000	0.000	0.000
410	A	451	LYS	1	0.925	0.961	55.291	0.030	0.030	0.000	0.000	0.000	0.000
411	A	452	ILE	0	0.054	0.027	57.771	0.000	0.000	0.000	0.000	0.000	0.000
412	A	453	MET	0	-0.084	-0.047	57.280	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	454	ALA	0	0.029	0.028	57.811	0.001	0.001	0.000	0.000	0.000	0.000
414	A	455	THR	0	0.033	-0.006	59.629	0.000	0.000	0.000	0.000	0.000	0.000
415	A	456	PRO	0	0.006	-0.019	60.636	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	457	GLU	-1	-0.889	-0.942	60.805	-0.025	-0.025	0.000	0.000	0.000	0.000
417	A	458	GLN	0	0.060	0.036	59.416	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	459	VAL	0	-0.024	-0.023	55.251	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	460	GLY	0	-0.010	0.002	56.194	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	461	LYS	1	0.923	0.943	57.385	0.026	0.026	0.000	0.000	0.000	0.000
421	A	462	MET	0	0.006	0.014	52.370	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	463	LYS	1	0.937	0.969	52.849	0.036	0.036	0.000	0.000	0.000	0.000
423	A	464	ALA	0	0.021	0.016	52.797	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	465	ILE	0	0.010	0.006	51.166	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	466	VAL	0	-0.038	-0.034	47.617	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	467	GLU	-1	-0.906	-0.942	48.467	-0.048	-0.048	0.000	0.000	0.000	0.000
427	A	468	LYS	1	0.898	0.964	49.680	0.034	0.034	0.000	0.000	0.000	0.000
428	A	469	LEU	0	-0.060	-0.015	46.433	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	470	ARG	1	0.932	0.964	45.059	0.051	0.051	0.000	0.000	0.000	0.000
430	A	471	PHE	0	-0.033	-0.032	37.449	0.001	0.001	0.000	0.000	0.000	0.000
431	A	472	THR	0	0.016	0.009	37.072	0.001	0.001	0.000	0.000	0.000	0.000
432	A	473	TYR	0	-0.013	0.000	31.959	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	474	ARG	1	0.982	0.980	31.677	0.097	0.097	0.000	0.000	0.000	0.000
434	A	475	SER	0	-0.002	0.000	27.608	0.003	0.003	0.000	0.000	0.000	0.000
435	A	476	ASP	-1	-0.915	-0.944	26.582	-0.149	-0.149	0.000	0.000	0.000	0.000
436	A	477	SER	0	-0.015	-0.011	28.282	0.003	0.003	0.000	0.000	0.000	0.000
437	A	478	PHE	0	-0.069	-0.030	30.425	0.006	0.006	0.000	0.000	0.000	0.000
438	A	479	GLU	-1	-0.821	-0.882	27.776	-0.107	-0.107	0.000	0.000	0.000	0.000
439	A	480	ASN	0	-0.031	-0.034	25.923	0.015	0.015	0.000	0.000	0.000	0.000
440	A	481	PRO	0	0.065	0.036	28.499	0.000	0.000	0.000	0.000	0.000	0.000
441	A	482	VAL	0	-0.014	-0.008	28.498	0.004	0.004	0.000	0.000	0.000	0.000
442	A	483	LEU	0	-0.060	-0.030	22.456	0.006	0.006	0.000	0.000	0.000	0.000
443	A	484	GLN	0	0.043	0.008	25.929	0.005	0.005	0.000	0.000	0.000	0.000
444	A	485	GLN	0	0.043	0.020	27.438	0.001	0.001	0.000	0.000	0.000	0.000
445	A	486	HIS	0	-0.041	-0.018	22.989	0.009	0.009	0.000	0.000	0.000	0.000
446	A	487	PHE	0	0.034	-0.011	19.593	0.006	0.006	0.000	0.000	0.000	0.000
447	A	488	ARG	1	0.832	0.908	24.781	0.070	0.070	0.000	0.000	0.000	0.000
448	A	489	ASN	0	-0.013	-0.016	28.338	0.006	0.006	0.000	0.000	0.000	0.000
449	A	490	LEU	0	-0.061	-0.027	22.437	0.008	0.008	0.000	0.000	0.000	0.000
450	A	491	GLU	-1	-0.801	-0.864	24.643	-0.046	-0.046	0.000	0.000	0.000	0.000
451	A	492	ALA	0	0.020	0.009	26.784	0.006	0.006	0.000	0.000	0.000	0.000
452	A	493	LEU	0	-0.028	-0.008	28.022	0.005	0.005	0.000	0.000	0.000	0.000
453	A	494	ALA	0	-0.062	-0.029	24.592	0.007	0.007	0.000	0.000	0.000	0.000
454	A	495	LEU	0	-0.092	-0.061	25.969	0.007	0.007	0.000	0.000	0.000	0.000
455	A	496	ASP	-1	-0.958	-0.956	28.730	0.025	0.025	0.000	0.000	0.000	0.000
456	A	497	LEU	0	-0.046	-0.009	30.132	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	498	MET	0	-0.015	-0.014	33.577	0.002	0.002	0.000	0.000	0.000	0.000
458	A	499	GLU	-1	-0.942	-0.974	35.854	-0.012	-0.012	0.000	0.000	0.000	0.000
459	A	500	PRO	0	-0.032	-0.025	32.444	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	501	GLU	-1	-0.871	-0.916	31.428	-0.050	-0.050	0.000	0.000	0.000	0.000
461	A	502	GLN	0	-0.066	-0.046	33.041	0.000	0.000	0.000	0.000	0.000	0.000
462	A	503	ALA	0	0.001	-0.005	31.272	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	504	VAL	0	0.022	0.008	33.234	0.004	0.004	0.000	0.000	0.000	0.000
464	A	505	ASP	-1	-0.818	-0.899	34.168	-0.057	-0.057	0.000	0.000	0.000	0.000
465	A	506	LEU	0	-0.007	-0.006	31.820	0.002	0.002	0.000	0.000	0.000	0.000
466	A	507	THR	0	-0.122	-0.097	33.649	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	508	LEU	0	-0.005	0.017	36.353	0.002	0.002	0.000	0.000	0.000	0.000
468	A	509	PRO	0	-0.002	-0.006	39.881	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	510	LYS	1	0.997	1.003	39.062	0.059	0.059	0.000	0.000	0.000	0.000
470	A	511	VAL	0	0.038	-0.004	44.517	0.000	0.000	0.000	0.000	0.000	0.000
471	A	512	GLU	-1	-0.830	-0.913	47.771	-0.029	-0.029	0.000	0.000	0.000	0.000
472	A	513	ALA	0	-0.033	-0.012	47.071	0.000	0.000	0.000	0.000	0.000	0.000
473	A	514	MET	0	-0.038	-0.026	45.399	0.000	0.000	0.000	0.000	0.000	0.000
474	A	515	ASN	0	0.043	0.022	49.336	0.000	0.000	0.000	0.000	0.000	0.000
475	A	516	LYS	1	0.972	0.991	52.698	0.031	0.031	0.000	0.000	0.000	0.000
476	A	517	ARG	1	0.808	0.903	45.244	0.047	0.047	0.000	0.000	0.000	0.000
477	A	518	LEU	0	-0.012	-0.013	51.264	0.000	0.000	0.000	0.000	0.000	0.000
478	A	519	GLY	0	-0.019	0.002	54.279	0.001	0.001	0.000	0.000	0.000	0.000
479	A	520	SER	0	0.016	-0.020	57.688	0.000	0.000	0.000	0.000	0.000	0.000
480	A	521	LEU	0	-0.017	-0.001	55.340	0.000	0.000	0.000	0.000	0.000	0.000
481	A	522	VAL	0	-0.001	-0.005	54.874	0.000	0.000	0.000	0.000	0.000	0.000
482	A	523	ASP	-1	-0.804	-0.901	57.524	-0.022	-0.022	0.000	0.000	0.000	0.000
483	A	524	GLU	-1	-0.791	-0.866	60.805	-0.026	-0.026	0.000	0.000	0.000	0.000
484	A	525	PHE	0	-0.027	-0.027	56.047	0.000	0.000	0.000	0.000	0.000	0.000
485	A	526	LYS	1	0.844	0.905	58.211	0.023	0.023	0.000	0.000	0.000	0.000
486	A	527	GLU	-1	-0.893	-0.930	60.965	-0.019	-0.019	0.000	0.000	0.000	0.000
487	A	528	LEU	0	-0.047	-0.009	61.851	0.000	0.000	0.000	0.000	0.000	0.000
488	A	529	VAL	0	-0.099	-0.038	58.644	0.000	0.000	0.000	0.000	0.000	0.000
489	A	530	TYR	0	-0.043	-0.027	55.995	0.000	0.000	0.000	0.000	0.000	0.000
490	A	531	PRO	0	0.023	0.026	62.624	0.000	0.000	0.000	0.000	0.000	0.000
491	A	532	PRO	0	0.011	-0.009	65.336	0.000	0.000	0.000	0.000	0.000	0.000
492	A	533	ASP	-1	-0.970	-0.972	67.011	-0.014	-0.014	0.000	0.000	0.000	0.000
493	A	534	TYR	0	-0.036	-0.013	57.448	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:GLY)