FMO DATABASE

FMODB ID: 4961N

Calculation Name: 3KL4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KL4

Chain ID: A

ChEMBL ID:

UniProt ID: P18962

Base Structure: X-ray

Registration Date: 2023-06-22

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	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6374880.998573
FMO2-HF: Nuclear repulsion	6214872.551458
FMO2-HF: Total energy	-160008.447116
FMO2-MP2: Total energy	-160478.150463

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-13.231	-14.03	18.119	-8.614	-8.706	-0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.008

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	3	GLU	-1	-0.804	-0.910	1.850	-14.272	-15.447	11.142	-5.669	-4.298	-0.045
4	A	4	ASN	0	-0.070	-0.025	1.869	0.202	-1.581	6.344	-1.843	-2.718	-0.005
5	A	5	ILE	0	0.010	0.005	4.608	1.062	1.167	-0.001	-0.018	-0.085	0.000
6	A	6	ARG	1	0.970	0.971	7.600	1.339	1.339	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.838	-0.894	8.739	-0.602	-0.602	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.007	-0.008	9.342	0.225	0.225	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.024	-0.023	11.015	0.148	0.148	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.856	0.900	12.940	0.561	0.561	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.812	0.930	11.642	0.539	0.539	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.024	-0.003	15.278	0.064	0.064	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.024	-0.033	17.056	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.038	-0.034	18.298	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.029	20.727	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.038	0.028	18.752	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.011	-0.003	21.158	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.012	-0.015	23.502	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.053	0.015	23.647	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.859	-0.935	22.996	-0.182	-0.182	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.910	0.951	22.562	0.092	0.092	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.010	0.026	19.573	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.021	0.004	18.220	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.806	-0.909	17.694	-0.298	-0.298	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.833	-0.891	14.537	-0.341	-0.341	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.040	0.023	12.119	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.011	-0.004	12.700	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.816	0.906	13.194	0.212	0.212	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.743	-0.878	9.505	-0.533	-0.533	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	0.014	8.134	-0.385	-0.385	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.045	0.024	8.547	-0.226	-0.226	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.863	0.924	6.070	0.274	0.274	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.005	-0.005	4.124	-0.009	0.112	-0.001	-0.038	-0.082	0.000
34	A	34	LEU	0	0.007	-0.016	4.694	-0.566	-0.538	-0.001	-0.013	-0.014	0.000
35	A	35	ILE	0	0.008	0.012	6.946	0.126	0.126	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.089	-0.024	2.776	-0.932	-0.097	0.595	-0.695	-0.735	-0.007
37	A	37	SER	0	-0.032	-0.023	3.653	0.431	1.177	0.037	-0.256	-0.527	-0.001
38	A	38	ASP	-1	-0.842	-0.933	4.462	0.293	0.336	-0.001	-0.007	-0.036	0.000
39	A	39	VAL	0	-0.045	0.008	7.918	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.019	-0.007	10.059	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.065	0.007	12.093	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.958	0.993	14.037	0.166	0.166	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.006	-0.009	14.676	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.017	0.027	10.830	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.003	-0.001	14.085	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	0.020	16.824	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.047	-0.016	14.589	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.002	-0.034	14.863	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.035	0.029	17.577	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.837	0.911	21.048	0.234	0.234	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.013	0.007	16.868	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.871	0.932	19.450	0.282	0.282	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.785	-0.870	22.983	-0.173	-0.173	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.758	0.848	23.466	0.311	0.311	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.035	-0.007	22.817	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.047	-0.020	25.602	0.028	0.028	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.912	0.942	28.721	0.184	0.184	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.829	-0.869	27.157	-0.209	-0.209	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.822	0.886	29.871	0.164	0.164	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.014	-0.010	28.937	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.026	0.029	29.219	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.052	0.015	31.420	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.037	-0.022	30.764	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.012	0.008	26.350	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.858	-0.899	25.865	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.891	0.912	26.100	0.159	0.159	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.912	0.970	21.548	0.279	0.279	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.811	-0.895	21.741	-0.298	-0.298	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.048	0.020	22.570	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.033	0.006	17.467	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.038	0.015	16.193	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.027	0.012	19.300	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.062	-0.030	21.029	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.019	0.016	14.728	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.024	-0.005	16.578	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.855	-0.922	17.569	-0.368	-0.368	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.797	-0.893	18.139	-0.362	-0.362	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.022	-0.021	11.797	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.047	-0.046	15.214	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.793	0.889	17.626	0.379	0.379	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.050	-0.012	13.043	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.002	-0.017	9.938	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.035	-0.010	15.708	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.009	0.017	19.285	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.953	-0.965	22.180	-0.249	-0.249	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.770	0.871	23.247	0.250	0.250	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.799	-0.879	23.595	-0.280	-0.280	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.093	0.039	23.425	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.024	0.019	26.394	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.056	-0.011	25.391	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.056	-0.035	28.645	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.032	0.022	32.249	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.013	34.851	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.870	0.948	37.664	0.068	0.068	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.057	0.017	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.037	-0.027	40.895	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.027	0.010	32.449	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.012	-0.012	36.444	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.039	0.007	29.779	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.012	0.013	32.048	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.036	-0.025	26.175	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.036	0.029	27.243	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.019	-0.012	24.698	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.047	0.024	23.082	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.044	0.024	23.819	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.043	-0.022	22.274	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.016	-0.005	20.152	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.016	0.010	21.026	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.739	0.881	22.601	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.038	0.008	25.203	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.034	0.013	23.292	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.017	-0.012	22.604	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.057	0.022	24.372	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.039	0.025	27.840	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.794	0.893	19.517	0.087	0.087	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.036	0.002	25.634	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.012	-0.008	26.970	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.042	-0.033	26.887	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.020	-0.005	24.811	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.018	-0.044	27.987	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.877	0.967	31.303	0.053	0.053	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.917	0.965	27.667	0.113	0.113	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.884	0.955	27.010	0.155	0.155	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.007	-0.007	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.009	0.009	33.547	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.903	0.963	36.942	0.055	0.055	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.015	-0.002	33.171	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.027	0.021	36.521	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.018	0.003	31.652	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.004	0.004	35.771	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.029	0.020	35.447	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.005	0.007	35.656	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.815	-0.948	32.633	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.032	0.012	34.442	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.091	-0.079	33.067	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.906	0.944	28.606	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.110	0.065	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.002	-0.014	32.610	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.035	-0.011	31.193	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.082	0.031	32.406	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.891	-0.930	34.940	0.024	0.024	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.001	-0.005	29.466	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.006	0.014	31.314	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.037	0.007	33.047	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.058	-0.019	33.616	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.009	0.003	28.280	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.007	-0.009	32.149	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.011	-0.029	34.548	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.076	-0.012	29.939	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.025	-0.018	30.784	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.007	0.000	34.247	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.041	-0.023	34.249	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.001	0.009	37.338	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.004	-0.029	36.130	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.014	0.031	38.819	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.043	-0.001	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.933	-0.946	41.364	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.005	-0.021	40.789	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.032	-0.019	41.473	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.062	0.042	42.986	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.056	-0.033	41.356	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.059	0.032	42.107	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.048	0.019	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.052	0.016	39.904	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.844	-0.901	41.377	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.011	-0.010	40.028	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.014	-0.005	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.931	0.975	40.888	0.032	0.032	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.838	0.920	44.114	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	-0.013	41.987	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.065	-0.043	40.135	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.877	-0.943	42.115	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.032	0.003	44.541	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.058	-0.037	39.223	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.051	0.020	43.361	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.924	0.975	45.595	0.027	0.027	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.111	-0.068	44.574	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.897	0.925	43.421	0.055	0.055	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.012	0.022	40.242	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.904	-0.940	38.809	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.011	-0.011	33.440	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.019	-0.005	36.569	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.007	-0.004	30.546	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.046	0.008	33.632	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.740	-0.845	29.793	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.007	0.009	31.341	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.022	0.003	31.310	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.029	0.029	29.071	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.875	0.933	30.094	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.026	-0.029	29.272	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.013	0.010	27.164	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.030	-0.007	20.749	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.014	0.040	24.501	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.800	-0.909	24.849	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.914	-0.948	27.220	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.029	-0.004	28.440	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.851	0.934	31.089	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.004	-0.020	27.919	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.007	0.000	27.802	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.894	-0.929	31.726	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.835	-0.904	34.049	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.051	-0.008	28.757	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.937	0.969	34.194	0.049	0.049	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.884	-0.926	36.427	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.014	0.001	36.036	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.051	-0.034	35.442	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.903	-0.935	37.783	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.011	-0.002	41.233	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.074	-0.052	37.874	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.871	0.952	38.862	0.061	0.061	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.021	-0.021	35.625	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.862	-0.939	36.483	-0.073	-0.073	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.854	-0.916	30.088	-0.129	-0.129	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.047	0.030	29.599	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.013	-0.016	24.523	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.003	0.024	22.746	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.050	-0.032	20.644	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.012	-0.002	16.504	0.015	0.015	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.728	-0.819	15.187	0.063	0.063	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.016	-0.001	11.422	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.026	-0.044	11.093	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.121	-0.064	12.437	0.088	0.088	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.108	0.057	10.869	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.030	-0.031	11.555	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.951	0.977	13.743	-0.172	-0.172	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.027	-0.005	15.771	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.007	-0.005	17.426	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.867	-0.924	19.141	-0.033	-0.033	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.020	0.014	21.536	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.001	0.003	20.428	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.004	0.013	22.456	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.771	0.843	24.506	0.023	0.023	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.007	-0.013	24.693	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.021	0.016	25.453	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.034	-0.019	27.439	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.053	-0.041	30.196	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.001	-0.011	30.492	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.006	0.013	30.065	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.049	-0.021	30.500	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.056	0.025	28.918	0.009	0.009	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.104	-0.061	24.489	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.034	0.023	19.386	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.041	-0.007	20.303	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.019	0.019	14.087	0.022	0.022	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.008	0.002	16.386	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.885	0.914	14.591	-0.123	-0.123	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.013	0.016	10.465	0.022	0.022	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.866	-0.948	9.923	-0.460	-0.460	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.035	0.011	10.223	0.102	0.102	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.074	-0.040	8.567	0.186	0.186	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.044	0.030	3.434	-0.336	-0.219	0.006	-0.038	-0.084	0.000
252	A	252	LYS	1	0.860	0.914	4.178	-0.993	-0.829	-0.001	-0.037	-0.127	0.000
253	A	253	GLY	0	0.099	0.048	6.456	-0.052	-0.052	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.057	0.025	7.027	0.110	0.110	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.028	0.021	8.337	0.115	0.115	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.011	0.002	10.262	0.080	0.080	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.021	0.019	10.530	0.033	0.033	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.034	-0.048	11.683	0.084	0.084	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.028	0.014	13.918	0.049	0.049	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.023	-0.016	15.711	0.039	0.039	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.009	0.002	17.045	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.056	-0.024	17.853	0.029	0.029	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.117	-0.056	19.607	0.025	0.025	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.032	0.021	22.134	0.016	0.016	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.019	0.016	21.807	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.011	0.000	22.144	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.003	0.004	16.505	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.890	0.951	20.564	0.127	0.127	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.005	-0.017	20.583	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.008	0.003	14.317	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.056	-0.030	17.181	0.011	0.011	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.032	-0.041	13.838	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.109	0.032	15.480	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.964	-0.981	17.328	0.052	0.052	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.886	0.925	20.457	0.060	0.060	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.019	-0.016	22.489	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.809	-0.884	23.045	-0.092	-0.092	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.941	-0.917	18.233	-0.112	-0.112	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.007	-0.011	19.504	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.898	-0.924	17.269	-0.333	-0.333	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.060	-0.040	19.802	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.012	-0.001	14.641	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.057	-0.036	18.828	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.100	0.058	17.351	-0.049	-0.049	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.993	1.003	16.798	0.326	0.326	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.947	0.966	17.464	0.282	0.282	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.034	0.029	9.614	-0.042	-0.042	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.043	0.029	12.928	-0.154	-0.154	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.009	-0.004	13.516	-0.102	-0.102	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.931	0.968	11.835	0.641	0.641	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.038	-0.024	8.832	-0.086	-0.086	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.057	0.002	10.195	-0.138	-0.138	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.025	-0.010	12.404	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.024	-0.003	14.572	0.066	0.066	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.082	0.045	16.044	0.019	0.019	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.854	-0.893	16.753	-0.473	-0.473	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.005	-0.015	17.796	0.036	0.036	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.840	-0.946	19.830	-0.337	-0.337	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.071	-0.020	22.528	0.032	0.032	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.050	-0.041	21.643	0.021	0.021	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.010	0.001	23.617	0.018	0.018	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.981	-0.990	25.566	-0.181	-0.181	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.870	0.923	26.217	0.255	0.255	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.024	-0.006	26.350	0.015	0.015	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.936	0.983	29.388	0.216	0.216	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.030	-0.039	31.068	0.012	0.012	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.046	0.034	32.947	0.013	0.013	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.003	-0.003	53.820	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	THR	0	0.023	-0.002	53.756	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	329	LEU	0	-0.015	-0.010	52.178	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.902	0.941	45.331	0.092	0.092	0.000	0.000	0.000	0.000
312	A	331	ASP	-1	-0.811	-0.903	47.479	-0.094	-0.094	0.000	0.000	0.000	0.000
313	A	332	VAL	0	0.000	0.026	47.544	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	333	TYR	0	-0.015	-0.012	43.114	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.006	-0.003	43.338	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	335	GLN	0	0.014	0.005	42.907	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	336	ILE	0	0.003	-0.015	43.897	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	337	ILE	0	-0.031	-0.014	40.037	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	338	ALA	0	-0.041	-0.029	39.344	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	339	LEU	0	-0.015	-0.001	39.601	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	340	ARG	1	0.965	0.976	41.453	0.104	0.104	0.000	0.000	0.000	0.000
322	A	341	LYS	1	0.755	0.926	35.743	0.145	0.145	0.000	0.000	0.000	0.000
323	A	342	MET	0	0.007	0.018	37.429	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.097	0.050	34.136	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	344	PRO	0	-0.041	-0.026	32.677	0.007	0.007	0.000	0.000	0.000	0.000
326	A	345	LEU	0	-0.006	0.000	30.906	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.037	0.015	34.183	0.004	0.004	0.000	0.000	0.000	0.000
328	A	347	LYS	1	0.896	0.943	30.775	0.168	0.168	0.000	0.000	0.000	0.000
329	A	348	VAL	0	0.072	0.036	35.259	0.000	0.000	0.000	0.000	0.000	0.000
330	A	349	LEU	0	0.012	0.002	37.901	0.003	0.003	0.000	0.000	0.000	0.000
331	A	350	GLN	0	-0.031	-0.012	34.319	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	351	HIS	0	-0.018	0.002	38.409	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	352	ILE	0	0.010	0.001	39.872	0.004	0.004	0.000	0.000	0.000	0.000
334	A	353	PRO	0	0.001	0.012	43.075	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	GLY	0	0.010	-0.001	43.946	0.006	0.006	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.039	-0.011	41.789	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	356	GLY	0	0.005	0.001	42.250	0.003	0.003	0.000	0.000	0.000	0.000
338	A	357	ILE	0	0.005	0.003	43.355	0.001	0.001	0.000	0.000	0.000	0.000
339	A	358	MET	0	-0.016	-0.014	43.885	0.001	0.001	0.000	0.000	0.000	0.000
340	A	359	LEU	0	0.041	0.004	37.899	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	360	PRO	0	-0.001	0.004	42.050	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	361	THR	0	0.060	0.030	43.930	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	PRO	0	0.061	0.027	40.781	0.001	0.001	0.000	0.000	0.000	0.000
344	A	363	SER	0	-0.029	0.008	42.403	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	364	GLU	-1	-0.851	-0.944	43.349	-0.082	-0.082	0.000	0.000	0.000	0.000
346	A	365	ASP	-1	-0.877	-0.953	41.322	-0.101	-0.101	0.000	0.000	0.000	0.000
347	A	366	GLN	0	-0.034	-0.025	38.232	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	367	LEU	0	0.022	0.014	41.979	0.000	0.000	0.000	0.000	0.000	0.000
349	A	368	LYS	1	0.774	0.905	45.181	0.089	0.089	0.000	0.000	0.000	0.000
350	A	369	ILE	0	-0.085	-0.054	39.672	0.001	0.001	0.000	0.000	0.000	0.000
351	A	370	GLY	0	0.016	0.017	43.592	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.904	-0.932	45.201	-0.068	-0.068	0.000	0.000	0.000	0.000
353	A	372	GLU	-1	-0.905	-0.942	42.677	-0.098	-0.098	0.000	0.000	0.000	0.000
354	A	373	LYS	1	0.770	0.880	44.669	0.066	0.066	0.000	0.000	0.000	0.000
355	A	374	ILE	0	0.065	0.039	42.577	0.003	0.003	0.000	0.000	0.000	0.000
356	A	375	ARG	1	0.897	0.916	47.046	0.077	0.077	0.000	0.000	0.000	0.000
357	A	376	ARG	1	0.889	0.955	48.728	0.062	0.062	0.000	0.000	0.000	0.000
358	A	377	TRP	0	0.063	0.018	50.672	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	378	LEU	0	0.010	0.008	44.295	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	ALA	0	-0.019	-0.005	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	380	ALA	0	0.068	0.023	49.436	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	LEU	0	-0.043	-0.027	49.160	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	ASN	0	0.040	0.033	44.800	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	383	SER	0	-0.053	-0.015	48.694	0.001	0.001	0.000	0.000	0.000	0.000
365	A	384	MET	0	-0.037	-0.001	51.454	0.004	0.004	0.000	0.000	0.000	0.000
366	A	385	THR	0	-0.010	-0.015	51.392	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	386	TYR	0	0.054	0.011	49.294	0.000	0.000	0.000	0.000	0.000	0.000
368	A	387	LYS	1	0.842	0.898	51.182	0.071	0.071	0.000	0.000	0.000	0.000
369	A	388	GLU	-1	-0.788	-0.840	54.633	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	389	LEU	0	0.035	0.021	49.892	0.001	0.001	0.000	0.000	0.000	0.000
371	A	390	GLU	-1	-0.878	-0.929	52.959	-0.072	-0.072	0.000	0.000	0.000	0.000
372	A	391	ASN	0	-0.035	-0.025	55.576	0.002	0.002	0.000	0.000	0.000	0.000
373	A	392	PRO	0	0.085	0.016	57.559	0.002	0.002	0.000	0.000	0.000	0.000
374	A	393	ASN	0	-0.023	0.003	60.264	0.001	0.001	0.000	0.000	0.000	0.000
375	A	394	ILE	0	0.006	0.006	60.495	0.002	0.002	0.000	0.000	0.000	0.000
376	A	395	ILE	0	-0.063	-0.019	59.026	0.001	0.001	0.000	0.000	0.000	0.000
377	A	396	ASP	-1	-0.849	-0.905	63.201	-0.045	-0.045	0.000	0.000	0.000	0.000
378	A	397	LYS	1	0.994	0.957	64.650	0.040	0.040	0.000	0.000	0.000	0.000
379	A	398	SER	0	0.010	0.014	65.496	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	399	ARG	1	0.912	0.953	61.163	0.051	0.051	0.000	0.000	0.000	0.000
381	A	400	MET	0	0.023	-0.002	60.607	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	401	ARG	1	0.950	0.982	61.067	0.044	0.044	0.000	0.000	0.000	0.000
383	A	402	ARG	1	0.866	0.922	57.348	0.058	0.058	0.000	0.000	0.000	0.000
384	A	403	ILE	0	-0.008	-0.001	56.260	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	404	ALA	0	-0.019	0.020	55.965	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	405	GLU	-1	-0.927	-0.977	56.811	-0.053	-0.053	0.000	0.000	0.000	0.000
387	A	406	GLY	0	-0.024	-0.005	54.925	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	407	SER	0	-0.059	-0.052	52.212	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	408	GLY	0	-0.019	0.005	52.378	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	409	LEU	0	-0.098	-0.042	53.008	0.001	0.001	0.000	0.000	0.000	0.000
391	A	410	GLU	-1	-0.839	-0.915	56.641	-0.050	-0.050	0.000	0.000	0.000	0.000
392	A	411	VAL	0	-0.073	-0.070	60.316	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	412	GLU	-1	-0.920	-0.958	62.571	-0.046	-0.046	0.000	0.000	0.000	0.000
394	A	413	GLU	-1	-0.766	-0.880	56.016	-0.063	-0.063	0.000	0.000	0.000	0.000
395	A	414	VAL	0	-0.018	-0.017	57.149	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	415	ARG	1	0.943	0.969	59.136	0.046	0.046	0.000	0.000	0.000	0.000
397	A	416	GLU	-1	-0.904	-0.935	59.883	-0.051	-0.051	0.000	0.000	0.000	0.000
398	A	417	LEU	0	-0.063	-0.026	53.753	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	418	LEU	0	0.001	-0.022	57.954	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	419	GLU	-1	-0.925	-0.962	59.925	-0.049	-0.049	0.000	0.000	0.000	0.000
401	A	420	TRP	0	-0.023	-0.013	54.477	0.001	0.001	0.000	0.000	0.000	0.000
402	A	421	TYR	0	0.050	0.012	53.619	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	422	ASN	0	0.038	0.007	58.045	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	423	ASN	0	0.029	0.036	61.364	0.002	0.002	0.000	0.000	0.000	0.000
405	A	424	MET	0	0.042	0.031	55.682	0.001	0.001	0.000	0.000	0.000	0.000
406	A	425	ASN	0	-0.027	-0.008	59.113	0.002	0.002	0.000	0.000	0.000	0.000
407	A	426	ARG	1	0.850	0.899	60.456	0.048	0.048	0.000	0.000	0.000	0.000
408	A	427	LEU	0	0.040	0.011	60.169	0.001	0.001	0.000	0.000	0.000	0.000
409	A	428	LEU	0	-0.002	0.005	55.432	0.000	0.000	0.000	0.000	0.000	0.000
410	A	429	LYS	1	0.886	0.950	59.913	0.052	0.052	0.000	0.000	0.000	0.000
411	A	430	MET	0	-0.086	-0.026	63.095	0.001	0.001	0.000	0.000	0.000	0.000
412	A	431	VAL	0	-0.009	0.011	59.415	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:1:GLY)