FMO DATABASE

FMODB ID: 729NK

Calculation Name: 4NK6-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 4NK6

Chain ID: A

ChEMBL ID:

UniProt ID: Q887Q3

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	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	424
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7963419.594001
FMO2-HF: Nuclear repulsion	7795172.79016
FMO2-HF: Total energy	-168246.803841
FMO2-MP2: Total energy	-168738.037691

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:69:GLU)

Summations of interaction energy for fragment #1(A:69:GLU)

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.
-140.922	-131.523	11.721	-10.697	-10.424	0.124

Interaction energy analysis for fragmet #1(A:69:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.801 / q_NPA : -0.906

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	71	ALA	0	0.027	0.022	3.698	-4.352	-2.161	-0.019	-1.084	-1.088	0.006
4	A	72	LYS	1	0.959	0.972	6.559	-19.866	-19.866	0.000	0.000	0.000	0.000
5	A	73	PRO	0	0.003	0.009	8.802	-1.032	-1.032	0.000	0.000	0.000	0.000
6	A	74	VAL	0	-0.009	-0.008	11.402	-1.103	-1.103	0.000	0.000	0.000	0.000
7	A	75	LEU	0	-0.063	-0.024	14.660	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	76	PRO	0	0.013	0.009	17.402	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	77	ASP	-1	-0.818	-0.900	21.074	11.794	11.794	0.000	0.000	0.000	0.000
10	A	78	LEU	0	-0.025	-0.023	23.337	-0.319	-0.319	0.000	0.000	0.000	0.000
11	A	79	SER	0	-0.076	-0.038	25.889	-0.606	-0.606	0.000	0.000	0.000	0.000
12	A	80	GLY	0	0.026	0.015	28.291	-0.385	-0.385	0.000	0.000	0.000	0.000
13	A	81	TYR	0	-0.044	-0.018	26.287	-0.469	-0.469	0.000	0.000	0.000	0.000
14	A	82	THR	0	0.047	0.024	31.323	-0.143	-0.143	0.000	0.000	0.000	0.000
15	A	83	THR	0	0.064	-0.005	34.367	-0.152	-0.152	0.000	0.000	0.000	0.000
16	A	84	GLU	-1	-0.919	-0.958	37.886	7.243	7.243	0.000	0.000	0.000	0.000
17	A	85	ALA	0	-0.009	0.000	35.360	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	86	ALA	0	0.005	-0.008	37.237	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	87	LEU	0	0.014	0.019	38.507	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	88	MLY	1	0.944	0.975	39.689	-7.866	-7.866	0.000	0.000	0.000	0.000
21	A	89	MLY	1	0.935	0.992	34.143	-8.719	-8.719	0.000	0.000	0.000	0.000
22	A	90	ILE	0	-0.035	-0.009	40.909	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	91	ALA	0	-0.008	0.000	44.423	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.784	0.860	44.823	-6.835	-6.835	0.000	0.000	0.000	0.000
25	A	93	ASN	0	-0.039	-0.021	50.445	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	94	LYS	1	0.972	0.993	52.255	-5.970	-5.970	0.000	0.000	0.000	0.000
27	A	95	PRO	0	0.015	0.016	53.863	0.103	0.103	0.000	0.000	0.000	0.000
28	A	96	GLY	0	0.029	0.021	54.932	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	97	LYS	1	0.906	0.949	55.817	-5.283	-5.283	0.000	0.000	0.000	0.000
30	A	98	ILE	0	-0.002	-0.006	56.877	0.075	0.075	0.000	0.000	0.000	0.000
31	A	99	THR	0	-0.067	-0.033	58.342	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	100	VAL	0	0.002	0.010	58.854	0.104	0.104	0.000	0.000	0.000	0.000
33	A	101	ALA	0	0.051	0.027	59.679	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	102	ARG	1	0.985	0.985	59.544	-4.911	-4.911	0.000	0.000	0.000	0.000
35	A	103	MET	0	0.021	0.011	54.458	0.046	0.046	0.000	0.000	0.000	0.000
36	A	104	MET	0	0.008	-0.010	54.618	0.094	0.094	0.000	0.000	0.000	0.000
37	A	105	GLU	-1	-0.919	-0.954	57.208	5.284	5.284	0.000	0.000	0.000	0.000
38	A	106	GLU	-1	-0.826	-0.922	52.943	5.958	5.958	0.000	0.000	0.000	0.000
39	A	107	THR	0	0.018	0.002	48.377	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	108	GLY	0	0.059	0.042	47.955	0.094	0.094	0.000	0.000	0.000	0.000
41	A	109	LEU	0	-0.017	-0.013	48.340	0.095	0.095	0.000	0.000	0.000	0.000
42	A	110	MLY	1	0.942	0.971	50.674	-5.859	-5.859	0.000	0.000	0.000	0.000
43	A	111	GLU	-1	-0.753	-0.781	44.997	7.053	7.053	0.000	0.000	0.000	0.000
44	A	112	PHE	0	-0.035	-0.019	45.648	0.118	0.118	0.000	0.000	0.000	0.000
45	A	113	ILE	0	-0.058	-0.006	47.292	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	114	GLY	0	0.003	0.003	50.848	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	115	GLY	0	-0.008	-0.020	52.149	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	116	ASP	-1	-0.819	-0.923	55.661	5.421	5.421	0.000	0.000	0.000	0.000
49	A	117	ASN	0	-0.074	-0.045	57.118	0.038	0.038	0.000	0.000	0.000	0.000
50	A	118	MLY	1	0.950	0.983	53.512	-5.914	-5.914	0.000	0.000	0.000	0.000
51	A	119	MET	0	0.030	0.016	55.983	0.056	0.056	0.000	0.000	0.000	0.000
52	A	120	ALA	0	0.007	0.006	57.997	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.818	-0.910	53.439	6.015	6.015	0.000	0.000	0.000	0.000
54	A	122	TRP	0	0.044	0.011	51.214	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	123	VAL	0	-0.015	-0.003	57.812	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	124	VAL	0	-0.035	-0.017	60.361	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	125	ARG	1	0.821	0.921	53.858	-5.986	-5.986	0.000	0.000	0.000	0.000
58	A	126	GLN	0	0.012	0.003	57.340	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	127	LYS	1	0.879	0.946	61.531	-4.977	-4.977	0.000	0.000	0.000	0.000
60	A	128	GLY	0	0.042	0.024	63.978	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	129	ILE	0	-0.043	-0.025	62.936	0.077	0.077	0.000	0.000	0.000	0.000
62	A	130	PRO	0	0.030	0.023	58.396	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	131	GLN	0	-0.017	-0.016	59.664	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	132	ALA	0	0.053	0.021	54.765	0.078	0.078	0.000	0.000	0.000	0.000
65	A	133	ILE	0	-0.004	0.001	55.539	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	134	MET	0	-0.051	-0.017	54.357	0.139	0.139	0.000	0.000	0.000	0.000
67	A	135	ILE	0	0.025	0.014	51.686	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	136	SER	0	-0.050	-0.029	52.601	0.087	0.087	0.000	0.000	0.000	0.000
69	A	137	ASP	-1	-0.888	-0.962	53.396	5.629	5.629	0.000	0.000	0.000	0.000
70	A	138	GLY	0	0.001	0.009	52.025	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	139	TYR	0	-0.051	-0.047	49.114	0.013	0.013	0.000	0.000	0.000	0.000
72	A	140	VAL	0	0.012	0.011	51.643	-0.161	-0.161	0.000	0.000	0.000	0.000
73	A	141	ASN	0	0.017	0.016	51.445	0.072	0.072	0.000	0.000	0.000	0.000
74	A	142	LEU	0	0.034	-0.001	51.399	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	143	GLN	0	-0.001	-0.028	53.388	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	144	ASP	-1	-0.870	-0.931	55.656	5.549	5.549	0.000	0.000	0.000	0.000
77	A	145	LEU	0	-0.037	-0.027	53.548	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	146	VAL	0	-0.019	-0.005	57.100	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	147	LYS	1	0.936	0.976	59.516	-5.336	-5.336	0.000	0.000	0.000	0.000
80	A	148	LYS	1	0.915	0.974	60.751	-5.242	-5.242	0.000	0.000	0.000	0.000
81	A	149	VAL	0	-0.011	-0.009	58.713	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	150	PRO	0	0.042	0.026	62.026	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	151	LYS	1	1.026	1.005	63.207	-4.889	-4.889	0.000	0.000	0.000	0.000
84	A	152	GLN	0	-0.054	-0.032	63.139	0.028	0.028	0.000	0.000	0.000	0.000
85	A	153	PHE	0	0.033	-0.003	60.378	0.034	0.034	0.000	0.000	0.000	0.000
86	A	154	LEU	0	0.015	0.031	55.972	0.131	0.131	0.000	0.000	0.000	0.000
87	A	155	SER	0	-0.004	0.008	59.454	-0.130	-0.130	0.000	0.000	0.000	0.000
88	A	156	GLU	-1	-0.841	-0.920	59.115	5.446	5.446	0.000	0.000	0.000	0.000
89	A	157	VAL	0	-0.102	-0.054	58.552	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	158	SER	0	-0.012	-0.005	58.539	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	159	PRO	0	0.039	0.009	59.031	0.064	0.064	0.000	0.000	0.000	0.000
92	A	160	GLY	0	0.045	0.036	55.433	0.077	0.077	0.000	0.000	0.000	0.000
93	A	161	VAL	0	-0.055	-0.015	54.147	0.147	0.147	0.000	0.000	0.000	0.000
94	A	162	TYR	0	0.033	0.014	53.973	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	163	VAL	0	-0.026	-0.009	54.880	0.104	0.104	0.000	0.000	0.000	0.000
96	A	164	ALA	0	0.019	0.013	54.019	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	165	ARG	1	0.790	0.862	56.017	-5.232	-5.232	0.000	0.000	0.000	0.000
98	A	166	LEU	0	0.001	0.005	56.855	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	167	PRO	0	-0.016	0.018	52.282	0.062	0.062	0.000	0.000	0.000	0.000
100	A	168	ILE	0	-0.028	0.003	50.961	-0.117	-0.117	0.000	0.000	0.000	0.000
101	A	169	LEU	0	0.013	-0.003	49.322	0.133	0.133	0.000	0.000	0.000	0.000
102	A	170	VAL	0	-0.044	-0.021	47.488	-0.128	-0.128	0.000	0.000	0.000	0.000
103	A	171	MLY	1	0.923	0.957	48.413	-5.738	-5.738	0.000	0.000	0.000	0.000
104	A	172	GLU	-1	-0.789	-0.897	46.586	6.771	6.771	0.000	0.000	0.000	0.000
105	A	173	THR	0	-0.009	-0.003	47.635	0.083	0.083	0.000	0.000	0.000	0.000
106	A	174	GLY	0	-0.044	-0.010	49.656	-0.092	-0.092	0.000	0.000	0.000	0.000
107	A	175	ILE	0	-0.026	-0.016	46.548	0.177	0.177	0.000	0.000	0.000	0.000
108	A	176	PHE	0	0.015	-0.003	47.341	-0.141	-0.141	0.000	0.000	0.000	0.000
109	A	177	GLU	-1	-0.757	-0.857	46.413	6.838	6.838	0.000	0.000	0.000	0.000
110	A	178	ILE	0	-0.021	-0.014	46.672	-0.189	-0.189	0.000	0.000	0.000	0.000
111	A	179	ASP	-1	-0.777	-0.890	46.250	6.479	6.479	0.000	0.000	0.000	0.000
112	A	180	SER	0	0.032	0.007	47.172	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	181	MLY	1	0.814	0.920	48.575	-6.143	-6.143	0.000	0.000	0.000	0.000
114	A	182	THR	0	-0.020	0.005	50.000	-0.185	-0.185	0.000	0.000	0.000	0.000
115	A	183	LYS	1	0.952	1.004	49.832	-5.891	-5.891	0.000	0.000	0.000	0.000
116	A	184	GLU	-1	-0.843	-0.926	49.789	6.323	6.323	0.000	0.000	0.000	0.000
117	A	185	LEU	0	-0.010	0.009	49.463	-0.150	-0.150	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.860	0.920	50.135	-5.684	-5.684	0.000	0.000	0.000	0.000
119	A	187	LEU	0	0.025	0.010	48.214	-0.119	-0.119	0.000	0.000	0.000	0.000
120	A	188	SER	0	-0.012	-0.030	52.246	0.053	0.053	0.000	0.000	0.000	0.000
121	A	189	GLN	0	0.045	-0.004	51.817	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	190	GLU	-1	-0.790	-0.890	54.012	5.672	5.672	0.000	0.000	0.000	0.000
123	A	191	MLY	1	0.896	0.952	57.348	-5.223	-5.223	0.000	0.000	0.000	0.000
124	A	192	GLY	0	-0.014	-0.004	54.104	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	193	SER	0	-0.076	-0.046	53.286	0.079	0.079	0.000	0.000	0.000	0.000
126	A	194	PHE	0	0.031	-0.006	48.115	0.079	0.079	0.000	0.000	0.000	0.000
127	A	195	ILE	0	0.003	0.004	46.496	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	196	VAL	0	0.028	0.019	45.918	0.156	0.156	0.000	0.000	0.000	0.000
129	A	197	SER	0	-0.033	-0.021	43.986	-0.184	-0.184	0.000	0.000	0.000	0.000
130	A	198	GLU	-1	-0.823	-0.911	43.980	6.832	6.832	0.000	0.000	0.000	0.000
131	A	199	GLY	0	0.049	0.051	44.954	0.031	0.031	0.000	0.000	0.000	0.000
132	A	200	MLY	1	0.854	0.935	41.199	-7.219	-7.219	0.000	0.000	0.000	0.000
133	A	201	MET	0	0.003	0.009	42.713	-0.266	-0.266	0.000	0.000	0.000	0.000
134	A	202	LEU	0	-0.030	-0.006	41.167	0.230	0.230	0.000	0.000	0.000	0.000
135	A	203	ILE	0	-0.006	-0.009	41.944	-0.210	-0.210	0.000	0.000	0.000	0.000
136	A	204	THR	0	0.004	-0.006	41.058	0.180	0.180	0.000	0.000	0.000	0.000
137	A	205	ASN	0	-0.028	-0.019	42.256	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	206	THR	0	0.044	0.001	44.006	-0.203	-0.203	0.000	0.000	0.000	0.000
139	A	207	SER	0	-0.028	-0.014	44.500	0.210	0.210	0.000	0.000	0.000	0.000
140	A	208	VAL	0	-0.004	0.001	45.210	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	209	ASN	0	0.002	-0.013	45.571	0.302	0.302	0.000	0.000	0.000	0.000
142	A	210	ALA	0	0.012	0.022	47.359	-0.154	-0.154	0.000	0.000	0.000	0.000
143	A	211	TRP	0	0.007	-0.002	49.107	0.035	0.035	0.000	0.000	0.000	0.000
144	A	212	SER	0	-0.027	0.003	52.557	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	213	GLU	-1	-0.814	-0.908	55.177	5.360	5.360	0.000	0.000	0.000	0.000
146	A	214	THR	0	-0.092	-0.044	58.617	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	215	ARG	1	0.878	0.932	51.990	-6.103	-6.103	0.000	0.000	0.000	0.000
148	A	216	ASN	0	-0.042	-0.008	57.964	0.015	0.015	0.000	0.000	0.000	0.000
149	A	217	GLY	0	0.048	0.016	54.224	0.001	0.001	0.000	0.000	0.000	0.000
150	A	218	LEU	0	0.004	0.010	47.057	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	219	ALA	0	-0.028	-0.004	49.775	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	220	ALA	0	-0.018	-0.014	48.117	0.124	0.124	0.000	0.000	0.000	0.000
153	A	221	TYR	0	0.031	-0.013	45.139	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	222	ARG	1	0.772	0.862	47.282	-6.065	-6.065	0.000	0.000	0.000	0.000
155	A	223	THR	0	0.014	0.002	48.249	0.064	0.064	0.000	0.000	0.000	0.000
156	A	224	PRO	0	-0.035	-0.021	44.900	0.049	0.049	0.000	0.000	0.000	0.000
157	A	225	ASP	-1	-0.797	-0.909	46.412	6.788	6.788	0.000	0.000	0.000	0.000
158	A	226	GLU	-1	-0.884	-0.889	49.087	6.034	6.034	0.000	0.000	0.000	0.000
159	A	227	PHE	0	-0.012	-0.002	49.331	0.103	0.103	0.000	0.000	0.000	0.000
160	A	228	ARG	1	0.748	0.870	43.733	-7.182	-7.182	0.000	0.000	0.000	0.000
161	A	229	PRO	0	0.006	0.013	47.851	0.105	0.105	0.000	0.000	0.000	0.000
162	A	230	PHE	0	0.004	0.001	43.850	0.120	0.120	0.000	0.000	0.000	0.000
163	A	231	VAL	0	0.000	-0.007	42.127	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	232	LEU	0	-0.028	-0.002	41.323	0.184	0.184	0.000	0.000	0.000	0.000
165	A	233	THR	0	-0.023	-0.010	39.169	-0.147	-0.147	0.000	0.000	0.000	0.000
166	A	234	TRP	0	0.016	0.002	40.584	0.182	0.182	0.000	0.000	0.000	0.000
167	A	235	GLY	0	0.080	0.036	39.306	0.130	0.130	0.000	0.000	0.000	0.000
168	A	236	GLY	0	-0.036	-0.005	39.245	-0.207	-0.207	0.000	0.000	0.000	0.000
169	A	237	SER	0	-0.062	-0.014	40.316	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	238	GLN	0	-0.028	-0.030	37.170	0.073	0.073	0.000	0.000	0.000	0.000
171	A	239	THR	0	0.014	0.002	37.983	-0.316	-0.316	0.000	0.000	0.000	0.000
172	A	240	TRP	0	-0.029	-0.016	35.857	0.146	0.146	0.000	0.000	0.000	0.000
173	A	241	ILE	0	0.001	0.010	37.316	-0.267	-0.267	0.000	0.000	0.000	0.000
174	A	242	ALA	0	0.022	0.006	36.906	0.264	0.264	0.000	0.000	0.000	0.000
175	A	243	MLY	1	0.950	0.993	37.642	-8.152	-8.152	0.000	0.000	0.000	0.000
176	A	244	THR	0	-0.017	-0.015	39.348	-0.308	-0.308	0.000	0.000	0.000	0.000
177	A	245	LYS	1	0.918	0.970	40.005	-7.346	-7.346	0.000	0.000	0.000	0.000
178	A	246	MET	0	0.017	0.009	41.401	-0.156	-0.156	0.000	0.000	0.000	0.000
179	A	247	ALA	0	0.019	0.010	41.820	0.178	0.178	0.000	0.000	0.000	0.000
180	A	248	SER	0	-0.064	-0.059	43.720	-0.173	-0.173	0.000	0.000	0.000	0.000
181	A	249	MET	0	-0.034	-0.009	43.025	-0.085	-0.085	0.000	0.000	0.000	0.000
182	A	250	GLY	0	0.021	0.008	42.828	0.191	0.191	0.000	0.000	0.000	0.000
183	A	251	TYR	0	-0.034	-0.026	43.894	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	252	ASN	0	-0.035	-0.011	42.850	0.329	0.329	0.000	0.000	0.000	0.000
185	A	253	GLN	0	0.052	0.032	43.854	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	254	SER	0	0.028	0.011	42.231	0.201	0.201	0.000	0.000	0.000	0.000
187	A	255	MLY	1	0.843	0.928	38.078	-8.213	-8.213	0.000	0.000	0.000	0.000
188	A	256	SER	0	0.009	0.011	42.214	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	257	TYR	0	0.021	0.012	38.300	-0.127	-0.127	0.000	0.000	0.000	0.000
190	A	258	GLY	0	0.067	0.015	40.404	0.038	0.038	0.000	0.000	0.000	0.000
191	A	259	VAL	0	0.002	0.023	37.663	-0.210	-0.210	0.000	0.000	0.000	0.000
192	A	260	SER	0	-0.057	-0.026	37.482	0.267	0.267	0.000	0.000	0.000	0.000
193	A	261	ILE	0	-0.005	0.007	35.057	-0.235	-0.235	0.000	0.000	0.000	0.000
194	A	262	SER	0	0.014	-0.013	36.043	0.239	0.239	0.000	0.000	0.000	0.000
195	A	263	GLN	0	0.056	0.060	36.512	-0.485	-0.485	0.000	0.000	0.000	0.000
196	A	264	TYR	0	-0.096	-0.089	38.339	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	265	THR	0	-0.035	-0.072	40.323	0.178	0.178	0.000	0.000	0.000	0.000
198	A	266	PRO	0	0.074	0.027	39.351	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	267	ASN	0	-0.045	-0.041	41.454	0.039	0.039	0.000	0.000	0.000	0.000
200	A	268	THR	0	0.015	-0.025	45.083	-0.108	-0.108	0.000	0.000	0.000	0.000
201	A	269	ALA	0	0.040	0.027	40.601	-0.068	-0.068	0.000	0.000	0.000	0.000
202	A	270	LYS	1	0.932	0.983	42.639	-7.193	-7.193	0.000	0.000	0.000	0.000
203	A	271	VAL	0	-0.051	-0.021	43.477	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	272	LEU	0	-0.024	-0.012	44.878	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	273	LYS	1	0.898	0.946	41.607	-7.188	-7.188	0.000	0.000	0.000	0.000
206	A	274	ARG	1	0.874	0.929	41.848	-6.905	-6.905	0.000	0.000	0.000	0.000
207	A	275	GLY	0	0.016	0.026	37.501	0.029	0.029	0.000	0.000	0.000	0.000
208	A	276	GLU	-1	-0.870	-0.935	31.812	9.780	9.780	0.000	0.000	0.000	0.000
209	A	277	PRO	0	-0.047	0.001	35.553	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	278	THR	0	0.021	-0.022	32.133	0.276	0.276	0.000	0.000	0.000	0.000
211	A	279	GLY	0	-0.032	-0.028	33.467	-0.364	-0.364	0.000	0.000	0.000	0.000
212	A	280	TRP	0	-0.035	-0.023	31.893	0.200	0.200	0.000	0.000	0.000	0.000
213	A	281	ILE	0	0.008	0.003	32.696	-0.359	-0.359	0.000	0.000	0.000	0.000
214	A	282	ILE	0	0.001	0.012	31.557	0.307	0.307	0.000	0.000	0.000	0.000
215	A	283	ASP	-1	-0.885	-0.943	32.766	8.971	8.971	0.000	0.000	0.000	0.000
216	A	284	SER	0	-0.049	-0.038	34.564	-0.411	-0.411	0.000	0.000	0.000	0.000
217	A	285	GLU	-1	-0.976	-0.994	35.744	8.237	8.237	0.000	0.000	0.000	0.000
218	A	286	PHE	0	0.009	-0.002	35.736	-0.223	-0.223	0.000	0.000	0.000	0.000
219	A	287	ALA	0	0.059	0.022	37.781	0.187	0.187	0.000	0.000	0.000	0.000
220	A	288	ASP	-1	-0.769	-0.878	40.336	6.967	6.967	0.000	0.000	0.000	0.000
221	A	289	MET	0	0.012	0.038	38.970	-0.261	-0.261	0.000	0.000	0.000	0.000
222	A	290	TRP	0	-0.018	0.004	39.876	0.060	0.060	0.000	0.000	0.000	0.000
223	A	291	TYR	0	-0.009	-0.020	35.750	0.147	0.147	0.000	0.000	0.000	0.000
224	A	292	GLY	0	0.002	-0.005	35.634	-0.181	-0.181	0.000	0.000	0.000	0.000
225	A	293	PHE	0	-0.025	-0.020	31.125	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	294	TYR	0	0.014	0.015	33.651	0.079	0.079	0.000	0.000	0.000	0.000
227	A	295	CYS	0	-0.057	-0.013	31.131	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	296	TYR	0	-0.008	0.005	32.984	0.135	0.135	0.000	0.000	0.000	0.000
229	A	297	GLU	-1	-0.797	-0.899	32.028	8.777	8.777	0.000	0.000	0.000	0.000
230	A	298	THR	0	-0.019	-0.027	31.536	-0.321	-0.321	0.000	0.000	0.000	0.000
231	A	299	ARG	1	0.944	0.979	29.433	-9.328	-9.328	0.000	0.000	0.000	0.000
232	A	300	ASP	-1	-0.869	-0.925	27.505	10.753	10.753	0.000	0.000	0.000	0.000
233	A	301	PHE	0	-0.026	-0.007	28.668	-0.240	-0.240	0.000	0.000	0.000	0.000
234	A	302	VAL	0	-0.028	-0.003	27.837	0.405	0.405	0.000	0.000	0.000	0.000
235	A	303	VAL	0	-0.011	-0.011	28.092	-0.451	-0.451	0.000	0.000	0.000	0.000
236	A	304	MLY	1	0.932	0.972	27.044	-10.062	-10.062	0.000	0.000	0.000	0.000
237	A	305	GLY	0	0.038	0.026	28.433	-0.412	-0.412	0.000	0.000	0.000	0.000
238	A	306	ASN	0	-0.055	-0.022	30.202	-0.634	-0.634	0.000	0.000	0.000	0.000
239	A	307	THR	0	0.018	0.012	31.437	0.321	0.321	0.000	0.000	0.000	0.000
240	A	308	TYR	0	-0.054	-0.029	31.716	-0.196	-0.196	0.000	0.000	0.000	0.000
241	A	309	ARG	1	0.934	0.973	33.917	-7.768	-7.768	0.000	0.000	0.000	0.000
242	A	310	ASP	-1	-0.893	-0.957	36.540	7.909	7.909	0.000	0.000	0.000	0.000
243	A	311	ASN	0	-0.015	-0.002	35.483	-0.428	-0.428	0.000	0.000	0.000	0.000
244	A	312	ILE	0	-0.029	-0.016	38.010	0.095	0.095	0.000	0.000	0.000	0.000
245	A	313	VAL	0	-0.031	-0.020	35.560	0.069	0.069	0.000	0.000	0.000	0.000
246	A	314	TYR	0	0.045	0.014	32.144	0.291	0.291	0.000	0.000	0.000	0.000
247	A	315	GLY	0	0.014	0.012	32.182	-0.316	-0.316	0.000	0.000	0.000	0.000
248	A	316	ILE	0	-0.052	-0.028	28.241	-0.226	-0.226	0.000	0.000	0.000	0.000
249	A	317	ASP	-1	-0.877	-0.963	29.448	10.272	10.272	0.000	0.000	0.000	0.000
250	A	318	PRO	0	0.011	-0.008	27.260	-0.297	-0.297	0.000	0.000	0.000	0.000
251	A	319	HIS	1	0.875	0.921	28.978	-9.792	-9.792	0.000	0.000	0.000	0.000
252	A	320	ASP	-1	-0.827	-0.898	30.209	9.511	9.511	0.000	0.000	0.000	0.000
253	A	321	ARG	1	0.921	0.959	28.170	-10.119	-10.119	0.000	0.000	0.000	0.000
254	A	322	SER	0	0.002	0.005	28.502	-0.287	-0.287	0.000	0.000	0.000	0.000
255	A	323	HIS	0	-0.062	-0.044	25.049	0.790	0.790	0.000	0.000	0.000	0.000
256	A	324	GLY	0	0.068	0.041	23.585	-0.420	-0.420	0.000	0.000	0.000	0.000
257	A	325	LEU	0	-0.072	-0.029	24.588	-0.339	-0.339	0.000	0.000	0.000	0.000
258	A	326	ILE	0	0.009	-0.004	23.200	0.730	0.730	0.000	0.000	0.000	0.000
259	A	327	ILE	0	-0.004	0.000	23.571	-0.614	-0.614	0.000	0.000	0.000	0.000
260	A	328	ALA	0	0.027	0.006	23.112	0.610	0.610	0.000	0.000	0.000	0.000
261	A	329	GLU	-1	-0.851	-0.941	23.884	11.307	11.307	0.000	0.000	0.000	0.000
262	A	330	ASN	0	-0.032	-0.011	25.755	-0.891	-0.891	0.000	0.000	0.000	0.000
263	A	331	ASP	-1	-0.798	-0.890	27.178	10.507	10.507	0.000	0.000	0.000	0.000
264	A	332	VAL	0	-0.017	-0.009	28.715	-0.396	-0.396	0.000	0.000	0.000	0.000
265	A	333	TYR	0	0.001	-0.016	30.045	0.245	0.245	0.000	0.000	0.000	0.000
266	A	334	GLY	0	0.052	0.028	32.632	-0.251	-0.251	0.000	0.000	0.000	0.000
267	A	335	THR	0	-0.063	-0.024	32.902	-0.306	-0.306	0.000	0.000	0.000	0.000
268	A	336	MLY	1	0.943	0.964	35.439	-7.425	-7.425	0.000	0.000	0.000	0.000
269	A	337	MLY	1	0.875	0.947	37.233	-7.850	-7.850	0.000	0.000	0.000	0.000
270	A	338	MLY	1	0.930	0.956	32.687	-9.019	-9.019	0.000	0.000	0.000	0.000
271	A	339	HIS	0	0.083	0.045	28.320	0.048	0.048	0.000	0.000	0.000	0.000
272	A	340	GLY	0	0.048	0.028	29.089	-0.311	-0.311	0.000	0.000	0.000	0.000
273	A	341	ILE	0	-0.024	-0.016	24.892	-0.239	-0.239	0.000	0.000	0.000	0.000
274	A	342	ILE	0	-0.052	-0.025	26.002	0.375	0.375	0.000	0.000	0.000	0.000
275	A	343	ILE	0	0.010	0.023	21.666	-0.342	-0.342	0.000	0.000	0.000	0.000
276	A	344	SER	0	-0.070	-0.066	25.454	0.218	0.218	0.000	0.000	0.000	0.000
277	A	345	ARG	1	0.783	0.859	26.980	-10.252	-10.252	0.000	0.000	0.000	0.000
278	A	346	GLU	-1	-0.913	-0.947	24.879	11.128	11.128	0.000	0.000	0.000	0.000
279	A	347	VAL	0	-0.089	-0.022	24.279	-0.255	-0.255	0.000	0.000	0.000	0.000
280	A	348	ASP	-1	-0.729	-0.879	21.618	14.343	14.343	0.000	0.000	0.000	0.000
281	A	349	ASN	0	-0.058	-0.037	19.295	0.231	0.231	0.000	0.000	0.000	0.000
282	A	350	SER	0	-0.017	-0.001	20.286	-0.759	-0.759	0.000	0.000	0.000	0.000
283	A	351	PHE	0	-0.020	-0.019	17.173	1.077	1.077	0.000	0.000	0.000	0.000
284	A	352	ILE	0	-0.002	0.003	19.120	-0.876	-0.876	0.000	0.000	0.000	0.000
285	A	353	PHE	0	0.033	-0.001	18.030	0.917	0.917	0.000	0.000	0.000	0.000
286	A	354	ARG	1	0.907	0.958	18.831	-14.998	-14.998	0.000	0.000	0.000	0.000
287	A	355	ASN	0	-0.018	0.001	21.146	-1.207	-1.207	0.000	0.000	0.000	0.000
288	A	356	MLY	1	0.908	0.975	23.108	-10.127	-10.127	0.000	0.000	0.000	0.000
289	A	357	SER	0	-0.036	-0.029	25.298	-0.537	-0.537	0.000	0.000	0.000	0.000
290	A	358	HIS	1	0.810	0.884	26.411	-9.974	-9.974	0.000	0.000	0.000	0.000
291	A	359	ASN	0	-0.004	-0.003	28.989	-0.133	-0.133	0.000	0.000	0.000	0.000
292	A	360	ASN	0	0.043	0.041	29.192	-0.695	-0.695	0.000	0.000	0.000	0.000
293	A	361	MLY	1	0.935	0.985	32.188	-8.322	-8.322	0.000	0.000	0.000	0.000
294	A	362	LEU	0	-0.055	-0.025	30.486	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	363	SER	0	0.029	-0.001	25.483	-0.100	-0.100	0.000	0.000	0.000	0.000
296	A	364	GLY	0	0.001	0.005	25.447	-0.362	-0.362	0.000	0.000	0.000	0.000
297	A	365	VAL	0	-0.031	-0.012	21.289	-0.274	-0.274	0.000	0.000	0.000	0.000
298	A	366	VAL	0	-0.022	-0.014	22.939	0.387	0.387	0.000	0.000	0.000	0.000
299	A	367	LEU	0	0.013	0.014	18.227	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	368	ASP	-1	-0.782	-0.889	22.417	11.594	11.594	0.000	0.000	0.000	0.000
301	A	369	ARG	1	0.770	0.897	25.033	-10.421	-10.421	0.000	0.000	0.000	0.000
302	A	370	ASN	0	0.084	0.035	22.878	0.341	0.341	0.000	0.000	0.000	0.000
303	A	371	SER	0	0.005	0.025	22.495	-0.276	-0.276	0.000	0.000	0.000	0.000
304	A	372	VAL	0	-0.023	-0.014	18.430	1.012	1.012	0.000	0.000	0.000	0.000
305	A	373	GLY	0	0.053	0.025	16.092	-0.487	-0.487	0.000	0.000	0.000	0.000
306	A	374	ASN	0	-0.077	-0.033	17.014	-0.501	-0.501	0.000	0.000	0.000	0.000
307	A	375	ILE	0	-0.004	-0.006	13.442	1.655	1.655	0.000	0.000	0.000	0.000
308	A	376	VAL	0	-0.007	0.002	14.982	-1.429	-1.429	0.000	0.000	0.000	0.000
309	A	377	ALA	0	0.033	0.003	14.140	1.399	1.399	0.000	0.000	0.000	0.000
310	A	378	TYR	0	-0.035	-0.019	12.400	-1.069	-1.069	0.000	0.000	0.000	0.000
311	A	379	ASN	0	-0.020	-0.007	16.732	-1.737	-1.737	0.000	0.000	0.000	0.000
312	A	380	GLU	-1	-0.807	-0.873	19.445	14.464	14.464	0.000	0.000	0.000	0.000
313	A	381	ILE	0	-0.035	-0.019	19.924	-0.648	-0.648	0.000	0.000	0.000	0.000
314	A	382	TYR	0	0.050	0.013	23.306	0.279	0.279	0.000	0.000	0.000	0.000
315	A	383	GLN	0	0.013	0.009	25.942	-0.508	-0.508	0.000	0.000	0.000	0.000
316	A	384	ASN	0	-0.032	-0.017	26.261	-0.808	-0.808	0.000	0.000	0.000	0.000
317	A	385	HIS	0	-0.084	-0.051	29.475	-0.266	-0.266	0.000	0.000	0.000	0.000
318	A	386	THR	0	0.024	0.001	28.726	-0.232	-0.232	0.000	0.000	0.000	0.000
319	A	387	ASP	-1	-0.758	-0.860	23.627	12.767	12.767	0.000	0.000	0.000	0.000
320	A	388	GLY	0	0.017	-0.003	22.665	-0.384	-0.384	0.000	0.000	0.000	0.000
321	A	389	ILE	0	-0.034	-0.019	17.599	-0.257	-0.257	0.000	0.000	0.000	0.000
322	A	390	THR	0	-0.032	-0.010	21.074	0.064	0.064	0.000	0.000	0.000	0.000
323	A	391	LEU	0	-0.013	-0.010	16.291	-0.129	-0.129	0.000	0.000	0.000	0.000
324	A	392	TYR	0	0.007	-0.001	20.752	-0.199	-0.199	0.000	0.000	0.000	0.000
325	A	393	GLU	-1	-0.705	-0.826	22.637	12.239	12.239	0.000	0.000	0.000	0.000
326	A	394	SER	0	-0.003	0.006	20.394	-0.486	-0.486	0.000	0.000	0.000	0.000
327	A	395	GLY	0	0.049	0.014	16.941	0.769	0.769	0.000	0.000	0.000	0.000
328	A	396	ASN	0	-0.015	-0.012	13.670	0.777	0.777	0.000	0.000	0.000	0.000
329	A	397	ASN	0	-0.002	0.008	13.984	-0.710	-0.710	0.000	0.000	0.000	0.000
330	A	398	LEU	0	-0.012	-0.001	8.368	1.971	1.971	0.000	0.000	0.000	0.000
331	A	399	LEU	0	-0.005	-0.006	11.354	-2.198	-2.198	0.000	0.000	0.000	0.000
332	A	400	TRP	0	0.050	0.021	5.272	1.829	1.829	0.000	0.000	0.000	0.000
333	A	401	GLY	0	0.016	0.005	11.096	-2.108	-2.108	0.000	0.000	0.000	0.000
334	A	402	ASN	0	-0.082	-0.048	12.679	-2.702	-2.702	0.000	0.000	0.000	0.000
335	A	403	ARG	1	0.866	0.918	15.909	-15.116	-15.116	0.000	0.000	0.000	0.000
336	A	404	VAL	0	-0.047	-0.014	17.950	-0.945	-0.945	0.000	0.000	0.000	0.000
337	A	405	ILE	0	0.034	0.010	20.484	0.115	0.115	0.000	0.000	0.000	0.000
338	A	406	ALA	0	0.015	0.009	23.444	-0.470	-0.470	0.000	0.000	0.000	0.000
339	A	407	ASN	0	-0.019	-0.013	23.768	-0.836	-0.836	0.000	0.000	0.000	0.000
340	A	408	ARG	1	0.938	0.974	27.126	-9.290	-9.290	0.000	0.000	0.000	0.000
341	A	409	ARG	1	0.929	0.972	27.714	-10.979	-10.979	0.000	0.000	0.000	0.000
342	A	410	HIS	0	0.070	0.036	22.473	0.310	0.310	0.000	0.000	0.000	0.000
343	A	411	GLY	0	0.026	0.018	20.793	-0.240	-0.240	0.000	0.000	0.000	0.000
344	A	412	ILE	0	-0.024	-0.017	15.306	-0.118	-0.118	0.000	0.000	0.000	0.000
345	A	413	ARG	1	0.786	0.888	19.148	-12.587	-12.587	0.000	0.000	0.000	0.000
346	A	414	VAL	0	-0.006	0.001	15.929	-0.046	-0.046	0.000	0.000	0.000	0.000
347	A	415	ARG	1	0.815	0.869	19.372	-12.162	-12.162	0.000	0.000	0.000	0.000
348	A	416	ASN	0	-0.009	0.000	21.951	0.219	0.219	0.000	0.000	0.000	0.000
349	A	417	SER	0	0.014	0.004	18.043	-0.262	-0.262	0.000	0.000	0.000	0.000
350	A	418	VAL	0	0.054	0.031	16.007	0.701	0.701	0.000	0.000	0.000	0.000
351	A	419	ASN	0	-0.038	-0.023	11.972	0.869	0.869	0.000	0.000	0.000	0.000
352	A	420	ILE	0	-0.031	0.002	12.109	0.567	0.567	0.000	0.000	0.000	0.000
353	A	421	LYS	1	0.960	0.984	6.564	-37.053	-37.053	0.000	0.000	0.000	0.000
354	A	422	LEU	0	-0.011	-0.019	8.795	-2.774	-2.774	0.000	0.000	0.000	0.000
355	A	423	TYR	0	0.014	-0.016	1.812	-25.316	-25.245	8.229	-4.301	-4.000	0.058
356	A	424	GLU	-1	-0.871	-0.954	6.847	29.750	29.750	0.000	0.000	0.000	0.000
357	A	425	ASN	0	-0.068	-0.034	9.534	-4.206	-4.206	0.000	0.000	0.000	0.000
358	A	426	VAL	0	0.044	0.031	12.895	0.318	0.318	0.000	0.000	0.000	0.000
359	A	427	ALA	0	-0.039	-0.007	15.916	-0.831	-0.831	0.000	0.000	0.000	0.000
360	A	428	MET	0	0.028	0.003	18.664	0.051	0.051	0.000	0.000	0.000	0.000
361	A	429	ALA	0	0.002	0.001	21.654	-0.396	-0.396	0.000	0.000	0.000	0.000
362	A	430	ASN	0	-0.033	-0.009	21.755	-0.774	-0.774	0.000	0.000	0.000	0.000
363	A	431	GLY	0	0.038	0.022	25.505	-0.058	-0.058	0.000	0.000	0.000	0.000
364	A	432	LEU	0	-0.071	-0.034	26.377	-0.264	-0.264	0.000	0.000	0.000	0.000
365	A	433	MET	0	-0.002	0.029	21.619	0.194	0.194	0.000	0.000	0.000	0.000
366	A	434	GLY	0	0.016	0.013	19.630	-0.186	-0.186	0.000	0.000	0.000	0.000
367	A	435	VAL	0	-0.023	-0.017	14.968	0.184	0.184	0.000	0.000	0.000	0.000
368	A	436	TYR	0	-0.027	-0.021	18.237	-0.432	-0.432	0.000	0.000	0.000	0.000
369	A	437	GLY	0	0.035	0.017	18.621	0.139	0.139	0.000	0.000	0.000	0.000
370	A	438	HIS	0	0.028	0.007	19.524	-0.456	-0.456	0.000	0.000	0.000	0.000
371	A	439	ILE	0	0.070	0.045	22.284	0.382	0.382	0.000	0.000	0.000	0.000
372	A	440	MLY	1	0.876	0.921	24.429	-10.740	-10.740	0.000	0.000	0.000	0.000
373	A	441	ASP	-1	-0.790	-0.887	27.942	10.129	10.129	0.000	0.000	0.000	0.000
374	A	442	LEU	0	-0.100	-0.049	27.740	-0.186	-0.186	0.000	0.000	0.000	0.000
375	A	443	ASN	0	0.030	0.038	31.764	-0.192	-0.192	0.000	0.000	0.000	0.000
376	A	444	ASP	-1	-0.915	-0.951	34.680	8.274	8.274	0.000	0.000	0.000	0.000
377	A	445	THR	0	-0.102	-0.068	33.868	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	446	ASP	-1	-0.985	-0.997	36.340	8.837	8.837	0.000	0.000	0.000	0.000
379	A	447	ARG	1	0.832	0.912	27.596	-10.974	-10.974	0.000	0.000	0.000	0.000
380	A	448	ASP	-1	-0.848	-0.920	34.899	8.562	8.562	0.000	0.000	0.000	0.000
381	A	449	ILE	0	-0.002	-0.012	32.323	0.336	0.336	0.000	0.000	0.000	0.000
382	A	450	GLU	-1	-0.905	-0.947	32.848	8.994	8.994	0.000	0.000	0.000	0.000
383	A	451	LEU	0	-0.099	-0.039	33.175	0.182	0.182	0.000	0.000	0.000	0.000
384	A	452	ASP	-1	-0.784	-0.886	29.802	10.520	10.520	0.000	0.000	0.000	0.000
385	A	453	PRO	0	0.052	0.048	28.358	0.095	0.095	0.000	0.000	0.000	0.000
386	A	454	PHE	0	-0.069	-0.051	26.104	0.532	0.532	0.000	0.000	0.000	0.000
387	A	455	ASP	-1	-0.821	-0.927	23.505	13.125	13.125	0.000	0.000	0.000	0.000
388	A	456	ALA	0	-0.026	0.004	23.721	0.518	0.518	0.000	0.000	0.000	0.000
389	A	457	GLN	0	-0.004	-0.017	20.512	0.406	0.406	0.000	0.000	0.000	0.000
390	A	458	VAL	0	-0.029	-0.013	17.319	0.255	0.255	0.000	0.000	0.000	0.000
391	A	459	SER	0	0.012	0.007	14.228	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	460	LEU	0	-0.020	-0.018	11.630	-0.113	-0.113	0.000	0.000	0.000	0.000
393	A	461	ILE	0	0.053	0.034	5.187	0.222	0.319	-0.001	0.000	-0.095	0.000
394	A	462	MET	0	-0.046	-0.018	8.177	-1.412	-1.412	0.000	0.000	0.000	0.000
395	A	463	VAL	0	0.004	0.006	3.039	0.550	2.580	0.247	-1.016	-1.262	0.009
396	A	464	GLY	0	0.046	0.033	6.365	-2.592	-2.592	0.000	0.000	0.000	0.000
397	A	465	GLY	0	-0.006	-0.003	7.858	-1.501	-1.501	0.000	0.000	0.000	0.000
398	A	466	GLU	-1	-0.882	-0.948	11.327	16.883	16.883	0.000	0.000	0.000	0.000
399	A	467	LEU	0	-0.047	-0.015	14.557	-0.637	-0.637	0.000	0.000	0.000	0.000
400	A	468	SER	0	-0.004	-0.031	17.230	-0.405	-0.405	0.000	0.000	0.000	0.000
401	A	469	SER	0	0.024	-0.002	20.533	-0.381	-0.381	0.000	0.000	0.000	0.000
402	A	470	ASN	0	-0.050	-0.018	20.398	-0.590	-0.590	0.000	0.000	0.000	0.000
403	A	471	GLY	0	0.025	0.017	24.426	-0.099	-0.099	0.000	0.000	0.000	0.000
404	A	472	SER	0	-0.063	-0.049	26.192	-0.391	-0.391	0.000	0.000	0.000	0.000
405	A	473	GLY	0	0.052	0.034	23.876	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	474	PRO	0	-0.022	-0.020	18.265	0.012	0.012	0.000	0.000	0.000	0.000
407	A	475	LEU	0	0.003	-0.017	15.310	0.527	0.527	0.000	0.000	0.000	0.000
408	A	476	SER	0	0.008	0.016	19.293	-0.531	-0.531	0.000	0.000	0.000	0.000
409	A	477	ILE	0	0.006	-0.010	16.172	0.408	0.408	0.000	0.000	0.000	0.000
410	A	478	ASP	-1	-0.905	-0.946	19.651	12.805	12.805	0.000	0.000	0.000	0.000
411	A	479	SER	0	-0.037	-0.020	22.252	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	480	PRO	0	-0.049	-0.008	17.224	0.056	0.056	0.000	0.000	0.000	0.000
413	A	481	LEU	0	-0.002	0.014	17.322	-0.167	-0.167	0.000	0.000	0.000	0.000
414	A	482	SER	0	-0.013	-0.030	13.209	0.009	0.009	0.000	0.000	0.000	0.000
415	A	483	VAL	0	0.015	-0.004	12.543	0.199	0.199	0.000	0.000	0.000	0.000
416	A	484	GLU	-1	-0.898	-0.919	7.977	38.854	38.854	0.000	0.000	0.000	0.000
417	A	485	LEU	0	-0.008	-0.014	9.142	1.574	1.574	0.000	0.000	0.000	0.000
418	A	486	TYR	0	-0.034	-0.024	5.460	1.435	1.435	0.000	0.000	0.000	0.000
419	A	487	ARG	1	0.881	0.927	2.289	-85.839	-80.829	3.265	-4.296	-3.979	0.051
420	A	488	VAL	0	0.020	0.034	8.464	-0.322	-0.322	0.000	0.000	0.000	0.000
421	A	489	SER	0	-0.007	0.011	10.722	-1.658	-1.658	0.000	0.000	0.000	0.000
422	A	490	MET	0	0.018	-0.005	13.763	-0.730	-0.730	0.000	0.000	0.000	0.000
423	A	491	LEU	0	-0.013	0.006	16.978	-0.609	-0.609	0.000	0.000	0.000	0.000
424	A	492	MET	0	-0.015	-0.001	19.970	-0.727	-0.727	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:GLU)