FMO DATABASE

FMODB ID: LNR19

Calculation Name: 5U4O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U4O

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

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	480
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9377274.891528
FMO2-HF: Nuclear repulsion	9190066.109904
FMO2-HF: Total energy	-187208.781624
FMO2-MP2: Total energy	-187762.848099

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:42:GLU)

Summations of interaction energy for fragment #1(A:42: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.
-0.02	7.237	8.425	-5.866	-9.815	0.031

Interaction energy analysis for fragmet #1(A:42:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.988 / q_NPA : -0.995

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	44	GLY	0	-0.028	-0.004	3.841	-2.111	-0.044	-0.029	-1.172	-0.866	0.003
4	A	45	VAL	0	-0.016	-0.016	7.244	1.093	1.093	0.000	0.000	0.000	0.000
5	A	46	LEU	0	0.022	0.006	9.240	-0.814	-0.814	0.000	0.000	0.000	0.000
6	A	47	THR	0	-0.023	-0.014	10.886	-0.900	-0.900	0.000	0.000	0.000	0.000
7	A	48	ILE	0	-0.005	-0.010	14.268	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	49	ALA	0	0.041	0.027	17.050	-0.471	-0.471	0.000	0.000	0.000	0.000
9	A	50	ARG	1	0.816	0.897	20.568	-13.589	-13.589	0.000	0.000	0.000	0.000
10	A	51	LEU	0	-0.011	0.004	23.330	-0.218	-0.218	0.000	0.000	0.000	0.000
11	A	52	SER	0	-0.015	-0.020	26.561	-0.343	-0.343	0.000	0.000	0.000	0.000
12	A	53	ASP	-1	-0.762	-0.862	25.087	12.526	12.526	0.000	0.000	0.000	0.000
13	A	54	ALA	0	-0.064	-0.021	24.288	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	55	ASP	-1	-0.857	-0.933	26.312	10.113	10.113	0.000	0.000	0.000	0.000
15	A	56	ASN	0	-0.039	-0.035	28.161	-0.261	-0.261	0.000	0.000	0.000	0.000
16	A	57	LEU	0	-0.003	-0.012	22.077	0.359	0.359	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.780	-0.862	24.872	11.140	11.140	0.000	0.000	0.000	0.000
18	A	59	PRO	0	0.036	-0.005	24.396	-0.339	-0.339	0.000	0.000	0.000	0.000
19	A	60	HIS	0	0.010	0.025	26.803	-0.465	-0.465	0.000	0.000	0.000	0.000
20	A	61	PHE	0	-0.034	-0.017	30.078	-0.446	-0.446	0.000	0.000	0.000	0.000
21	A	62	ILE	0	-0.085	-0.013	25.297	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	63	THR	0	0.017	0.014	29.664	0.006	0.006	0.000	0.000	0.000	0.000
23	A	64	ASN	0	-0.020	0.003	28.486	0.193	0.193	0.000	0.000	0.000	0.000
24	A	65	ILE	0	0.063	0.024	24.979	0.292	0.292	0.000	0.000	0.000	0.000
25	A	66	PRO	0	0.026	0.015	24.417	0.574	0.574	0.000	0.000	0.000	0.000
26	A	67	SER	0	0.067	0.013	23.537	0.602	0.602	0.000	0.000	0.000	0.000
27	A	68	ALA	0	-0.006	0.011	23.268	0.519	0.519	0.000	0.000	0.000	0.000
28	A	69	SER	0	0.040	0.007	20.205	0.677	0.677	0.000	0.000	0.000	0.000
29	A	70	VAL	0	-0.002	0.024	18.741	1.036	1.036	0.000	0.000	0.000	0.000
30	A	71	VAL	0	0.031	0.006	17.845	1.008	1.008	0.000	0.000	0.000	0.000
31	A	72	TYR	0	-0.016	0.000	18.439	1.005	1.005	0.000	0.000	0.000	0.000
32	A	73	HIS	1	0.825	0.910	15.613	-16.928	-16.928	0.000	0.000	0.000	0.000
33	A	74	LYS	1	0.763	0.886	13.787	-16.769	-16.769	0.000	0.000	0.000	0.000
34	A	75	VAL	0	0.019	0.020	14.209	0.936	0.936	0.000	0.000	0.000	0.000
35	A	76	TYR	0	0.022	0.003	16.644	-0.131	-0.131	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.738	-0.831	14.587	22.034	22.034	0.000	0.000	0.000	0.000
37	A	78	ASN	0	0.029	-0.004	18.800	-0.118	-0.118	0.000	0.000	0.000	0.000
38	A	79	LEU	0	0.026	0.016	21.055	0.540	0.540	0.000	0.000	0.000	0.000
39	A	80	VAL	0	0.007	0.007	22.815	0.183	0.183	0.000	0.000	0.000	0.000
40	A	81	GLN	0	-0.026	-0.033	16.835	0.426	0.426	0.000	0.000	0.000	0.000
41	A	82	ARG	1	0.863	0.942	22.097	-11.705	-11.705	0.000	0.000	0.000	0.000
42	A	83	ASP	-1	-0.813	-0.907	21.159	14.260	14.260	0.000	0.000	0.000	0.000
43	A	84	LYS	1	0.890	0.939	17.731	-17.679	-17.679	0.000	0.000	0.000	0.000
44	A	85	ASN	0	-0.067	-0.030	23.174	-0.587	-0.587	0.000	0.000	0.000	0.000
45	A	86	MET	0	-0.051	-0.010	25.536	-0.272	-0.272	0.000	0.000	0.000	0.000
46	A	87	ASP	-1	-0.843	-0.914	26.233	11.059	11.059	0.000	0.000	0.000	0.000
47	A	88	PHE	0	-0.038	-0.025	25.041	0.573	0.573	0.000	0.000	0.000	0.000
48	A	89	LYS	1	0.935	0.960	21.271	-13.613	-13.613	0.000	0.000	0.000	0.000
49	A	90	PRO	0	0.015	0.003	20.531	0.021	0.021	0.000	0.000	0.000	0.000
50	A	91	MET	0	-0.016	0.018	16.363	0.448	0.448	0.000	0.000	0.000	0.000
51	A	92	LEU	0	-0.004	0.025	18.109	0.221	0.221	0.000	0.000	0.000	0.000
52	A	93	ALA	0	-0.035	-0.007	20.519	-0.427	-0.427	0.000	0.000	0.000	0.000
53	A	94	LYS	1	0.933	0.959	21.813	-13.304	-13.304	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.946	-0.983	23.310	11.620	11.620	0.000	0.000	0.000	0.000
55	A	96	TRP	0	0.002	-0.003	24.550	0.092	0.092	0.000	0.000	0.000	0.000
56	A	97	LYS	1	0.926	0.974	29.815	-9.061	-9.061	0.000	0.000	0.000	0.000
57	A	98	GLN	0	0.024	0.023	33.498	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	99	ILE	0	-0.060	-0.035	36.419	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.907	-0.957	39.345	7.323	7.323	0.000	0.000	0.000	0.000
60	A	101	ASP	-1	-0.837	-0.918	41.341	7.439	7.439	0.000	0.000	0.000	0.000
61	A	102	LEU	0	-0.040	-0.017	40.883	0.131	0.131	0.000	0.000	0.000	0.000
62	A	103	ASN	0	0.023	0.016	38.859	0.070	0.070	0.000	0.000	0.000	0.000
63	A	104	TRP	0	0.056	0.035	32.655	0.228	0.228	0.000	0.000	0.000	0.000
64	A	105	GLU	-1	-0.886	-0.957	32.545	9.431	9.431	0.000	0.000	0.000	0.000
65	A	106	PHE	0	0.005	-0.011	27.373	0.209	0.209	0.000	0.000	0.000	0.000
66	A	107	LYS	1	0.931	0.981	27.493	-10.346	-10.346	0.000	0.000	0.000	0.000
67	A	108	LEU	0	-0.010	-0.009	24.074	0.458	0.458	0.000	0.000	0.000	0.000
68	A	109	GLN	0	-0.059	-0.029	17.969	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	110	GLN	0	-0.028	-0.014	20.978	-0.676	-0.676	0.000	0.000	0.000	0.000
70	A	111	GLY	0	-0.001	-0.005	18.482	0.679	0.679	0.000	0.000	0.000	0.000
71	A	112	VAL	0	0.007	0.011	16.665	1.179	1.179	0.000	0.000	0.000	0.000
72	A	113	THR	0	-0.042	-0.018	16.760	-1.262	-1.262	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.018	0.003	16.806	1.073	1.073	0.000	0.000	0.000	0.000
74	A	115	GLN	0	-0.010	-0.013	14.620	-1.005	-1.005	0.000	0.000	0.000	0.000
75	A	116	ASP	-1	-0.812	-0.879	17.255	14.096	14.096	0.000	0.000	0.000	0.000
76	A	117	GLY	0	-0.054	-0.042	19.443	-0.694	-0.694	0.000	0.000	0.000	0.000
77	A	118	ALA	0	-0.031	0.002	20.650	-0.381	-0.381	0.000	0.000	0.000	0.000
78	A	119	PRO	0	0.039	0.014	21.506	0.712	0.712	0.000	0.000	0.000	0.000
79	A	120	PHE	0	0.017	0.000	20.658	-0.470	-0.470	0.000	0.000	0.000	0.000
80	A	121	ASN	0	0.012	-0.001	22.496	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	122	ALA	0	0.027	0.000	25.699	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	123	GLU	-1	-0.930	-0.968	28.925	9.387	9.387	0.000	0.000	0.000	0.000
83	A	124	ALA	0	-0.011	0.002	25.483	-0.156	-0.156	0.000	0.000	0.000	0.000
84	A	125	VAL	0	-0.013	-0.002	25.760	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	126	LYS	1	0.882	0.944	27.933	-8.987	-8.987	0.000	0.000	0.000	0.000
86	A	127	LYS	1	0.866	0.933	29.945	-10.001	-10.001	0.000	0.000	0.000	0.000
87	A	128	ASN	0	0.017	0.018	27.092	0.003	0.003	0.000	0.000	0.000	0.000
88	A	129	PHE	0	-0.001	-0.023	27.531	-0.097	-0.097	0.000	0.000	0.000	0.000
89	A	130	GLU	-1	-0.872	-0.947	31.765	8.383	8.383	0.000	0.000	0.000	0.000
90	A	131	ARG	1	0.764	0.860	30.178	-10.579	-10.579	0.000	0.000	0.000	0.000
91	A	132	VAL	0	-0.061	-0.019	32.001	-0.163	-0.163	0.000	0.000	0.000	0.000
92	A	133	LEU	0	0.007	0.007	34.822	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	134	ASP	-1	-0.837	-0.942	37.727	7.202	7.202	0.000	0.000	0.000	0.000
94	A	135	PRO	0	0.047	0.048	41.576	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	136	LYS	1	0.910	0.952	43.627	-6.797	-6.797	0.000	0.000	0.000	0.000
96	A	137	VAL	0	-0.016	-0.034	46.650	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	138	GLY	0	0.003	0.012	48.275	0.046	0.046	0.000	0.000	0.000	0.000
98	A	139	SER	0	0.002	0.013	44.741	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	140	ASN	0	-0.062	-0.031	41.711	0.218	0.218	0.000	0.000	0.000	0.000
100	A	141	ARG	1	0.936	0.976	40.086	-7.969	-7.969	0.000	0.000	0.000	0.000
101	A	142	ALA	0	0.015	0.004	41.805	0.166	0.166	0.000	0.000	0.000	0.000
102	A	143	THR	0	0.017	0.014	36.112	0.142	0.142	0.000	0.000	0.000	0.000
103	A	144	VAL	0	0.045	0.017	33.477	-0.227	-0.227	0.000	0.000	0.000	0.000
104	A	145	TYR	0	0.053	0.003	29.579	0.058	0.058	0.000	0.000	0.000	0.000
105	A	146	SER	0	0.000	0.008	36.345	-0.160	-0.160	0.000	0.000	0.000	0.000
106	A	147	MET	0	-0.009	0.019	35.011	-0.313	-0.313	0.000	0.000	0.000	0.000
107	A	148	ILE	0	-0.006	0.007	34.356	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	149	GLN	0	-0.050	-0.032	38.953	-0.202	-0.202	0.000	0.000	0.000	0.000
109	A	150	GLU	-1	-0.926	-0.972	39.813	7.603	7.603	0.000	0.000	0.000	0.000
110	A	151	ILE	0	0.008	0.019	33.079	0.150	0.150	0.000	0.000	0.000	0.000
111	A	152	LYS	1	0.946	0.970	36.238	-7.943	-7.943	0.000	0.000	0.000	0.000
112	A	153	VAL	0	0.026	0.012	32.406	0.240	0.240	0.000	0.000	0.000	0.000
113	A	154	ILE	0	-0.083	-0.031	33.937	-0.265	-0.265	0.000	0.000	0.000	0.000
114	A	155	ASP	-1	-0.818	-0.906	31.278	10.016	10.016	0.000	0.000	0.000	0.000
115	A	156	GLU	-1	-0.917	-0.963	27.590	11.544	11.544	0.000	0.000	0.000	0.000
116	A	157	TYR	0	0.002	-0.002	23.756	0.664	0.664	0.000	0.000	0.000	0.000
117	A	158	THR	0	-0.019	-0.016	27.935	0.268	0.268	0.000	0.000	0.000	0.000
118	A	159	VAL	0	0.011	0.006	29.074	-0.259	-0.259	0.000	0.000	0.000	0.000
119	A	160	GLN	0	-0.023	-0.028	31.838	-0.103	-0.103	0.000	0.000	0.000	0.000
120	A	161	PHE	0	-0.006	0.007	30.088	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	162	ILE	0	0.009	0.011	35.651	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	163	LEU	0	0.000	-0.007	36.908	0.005	0.005	0.000	0.000	0.000	0.000
123	A	164	LYS	1	0.767	0.870	40.680	-7.714	-7.714	0.000	0.000	0.000	0.000
124	A	165	TYR	0	-0.065	-0.030	41.664	-0.200	-0.200	0.000	0.000	0.000	0.000
125	A	166	PRO	0	0.027	0.019	42.003	0.179	0.179	0.000	0.000	0.000	0.000
126	A	167	TYR	0	0.016	-0.014	35.343	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	168	SER	0	0.050	0.011	37.462	0.217	0.217	0.000	0.000	0.000	0.000
128	A	169	PRO	0	-0.054	-0.009	34.839	0.265	0.265	0.000	0.000	0.000	0.000
129	A	170	LEU	0	0.017	0.032	32.517	0.292	0.292	0.000	0.000	0.000	0.000
130	A	171	LEU	0	0.021	0.004	28.649	0.274	0.274	0.000	0.000	0.000	0.000
131	A	172	SER	0	-0.083	-0.052	28.531	0.399	0.399	0.000	0.000	0.000	0.000
132	A	173	ILE	0	0.016	0.014	29.129	0.255	0.255	0.000	0.000	0.000	0.000
133	A	174	PHE	0	0.023	0.015	27.095	0.307	0.307	0.000	0.000	0.000	0.000
134	A	175	ALA	0	0.001	0.008	24.471	0.531	0.531	0.000	0.000	0.000	0.000
135	A	176	SER	0	-0.021	0.001	24.266	0.503	0.503	0.000	0.000	0.000	0.000
136	A	177	ASN	0	0.089	0.015	23.376	0.953	0.953	0.000	0.000	0.000	0.000
137	A	178	GLU	-1	-0.889	-0.935	25.180	11.146	11.146	0.000	0.000	0.000	0.000
138	A	179	GLY	0	-0.059	-0.016	26.462	-0.282	-0.282	0.000	0.000	0.000	0.000
139	A	180	SER	0	-0.089	-0.056	22.715	0.624	0.624	0.000	0.000	0.000	0.000
140	A	181	ILE	0	-0.069	-0.030	22.326	-0.528	-0.528	0.000	0.000	0.000	0.000
141	A	182	LEU	0	-0.023	-0.025	22.239	0.715	0.715	0.000	0.000	0.000	0.000
142	A	183	SER	0	-0.006	-0.032	22.362	-0.308	-0.308	0.000	0.000	0.000	0.000
143	A	184	PRO	0	0.007	-0.004	24.086	-0.433	-0.433	0.000	0.000	0.000	0.000
144	A	185	LYS	1	0.943	0.987	24.357	-13.046	-13.046	0.000	0.000	0.000	0.000
145	A	186	ALA	0	0.005	-0.002	25.047	-0.290	-0.290	0.000	0.000	0.000	0.000
146	A	187	ILE	0	-0.058	-0.015	27.089	-0.319	-0.319	0.000	0.000	0.000	0.000
147	A	188	ASP	-1	-0.868	-0.928	30.080	9.546	9.546	0.000	0.000	0.000	0.000
148	A	189	GLU	-1	-0.988	-1.000	29.074	10.584	10.584	0.000	0.000	0.000	0.000
149	A	190	LYS	1	0.934	0.960	30.893	-8.582	-8.582	0.000	0.000	0.000	0.000
150	A	191	GLY	0	0.007	-0.003	29.691	0.212	0.212	0.000	0.000	0.000	0.000
151	A	192	LYS	1	0.930	0.958	26.354	-11.415	-11.415	0.000	0.000	0.000	0.000
152	A	193	GLY	0	0.072	0.054	28.677	0.090	0.090	0.000	0.000	0.000	0.000
153	A	194	LEU	0	0.072	0.015	25.620	0.303	0.303	0.000	0.000	0.000	0.000
154	A	195	ALA	0	-0.009	0.013	26.419	0.362	0.362	0.000	0.000	0.000	0.000
155	A	196	GLN	0	-0.022	-0.020	26.580	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	197	HIS	0	-0.027	-0.009	20.994	0.287	0.287	0.000	0.000	0.000	0.000
157	A	198	PRO	0	0.016	0.032	20.514	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	199	VAL	0	-0.036	-0.026	19.959	0.586	0.586	0.000	0.000	0.000	0.000
159	A	200	GLY	0	0.053	0.005	18.677	-0.803	-0.803	0.000	0.000	0.000	0.000
160	A	201	THR	0	-0.026	-0.032	16.725	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	202	GLY	0	-0.016	0.014	14.212	1.166	1.166	0.000	0.000	0.000	0.000
162	A	203	PRO	0	0.026	0.007	9.030	0.488	0.488	0.000	0.000	0.000	0.000
163	A	204	TYR	0	-0.030	-0.014	7.876	2.814	2.814	0.000	0.000	0.000	0.000
164	A	205	THR	0	0.037	0.010	12.156	-1.429	-1.429	0.000	0.000	0.000	0.000
165	A	206	PHE	0	0.015	0.013	14.759	0.368	0.368	0.000	0.000	0.000	0.000
166	A	207	LYS	1	0.883	0.957	14.683	-18.738	-18.738	0.000	0.000	0.000	0.000
167	A	208	SER	0	-0.020	-0.031	17.839	-0.720	-0.720	0.000	0.000	0.000	0.000
168	A	209	TRP	0	-0.072	-0.050	20.674	0.582	0.582	0.000	0.000	0.000	0.000
169	A	210	LYS	1	0.928	0.993	22.933	-13.138	-13.138	0.000	0.000	0.000	0.000
170	A	211	PRO	0	0.005	-0.015	25.783	0.129	0.129	0.000	0.000	0.000	0.000
171	A	212	GLY	0	-0.014	-0.007	27.766	-0.308	-0.308	0.000	0.000	0.000	0.000
172	A	213	GLU	-1	-0.976	-0.979	24.369	11.468	11.468	0.000	0.000	0.000	0.000
173	A	214	GLU	-1	-0.851	-0.934	20.525	14.899	14.899	0.000	0.000	0.000	0.000
174	A	215	ILE	0	0.001	0.015	19.041	-0.210	-0.210	0.000	0.000	0.000	0.000
175	A	216	ARG	1	0.761	0.867	15.809	-16.022	-16.022	0.000	0.000	0.000	0.000
176	A	217	LEU	0	-0.003	-0.001	13.618	-0.569	-0.569	0.000	0.000	0.000	0.000
177	A	218	GLU	-1	-0.911	-0.964	11.380	21.880	21.880	0.000	0.000	0.000	0.000
178	A	219	LYS	1	0.877	0.954	2.798	-87.800	-83.370	0.567	-2.707	-2.290	0.030
179	A	220	ASN	0	0.001	0.001	8.949	-1.364	-1.364	0.000	0.000	0.000	0.000
180	A	221	LYS	1	0.924	0.936	7.014	-30.675	-30.675	0.000	0.000	0.000	0.000
181	A	222	ASN	0	-0.027	-0.018	8.867	1.585	1.585	0.000	0.000	0.000	0.000
182	A	223	TYR	0	-0.108	-0.057	8.466	-0.713	-0.713	0.000	0.000	0.000	0.000
183	A	224	TRP	0	-0.030	-0.036	10.167	1.757	1.757	0.000	0.000	0.000	0.000
184	A	225	GLY	0	0.022	0.025	10.862	-0.720	-0.720	0.000	0.000	0.000	0.000
185	A	226	GLU	-1	-0.979	-0.995	6.175	42.529	42.529	0.000	0.000	0.000	0.000
186	A	227	LYS	1	0.885	0.945	3.832	-40.010	-39.753	0.002	-0.100	-0.159	0.001
187	A	228	ALA	0	0.043	0.023	4.288	6.074	6.294	0.000	-0.030	-0.190	0.000
188	A	229	LYS	1	0.943	0.968	1.899	-43.881	-41.731	6.330	-3.942	-4.537	0.016
189	A	230	VAL	0	-0.005	0.007	2.595	-3.169	-5.059	1.556	2.091	-1.758	-0.019
190	A	231	ASP	-1	-0.870	-0.946	5.251	39.123	39.146	-0.001	-0.006	-0.015	0.000
191	A	232	GLU	-1	-0.856	-0.926	7.189	18.304	18.304	0.000	0.000	0.000	0.000
192	A	233	VAL	0	-0.014	0.007	10.341	0.769	0.769	0.000	0.000	0.000	0.000
193	A	234	VAL	0	-0.006	-0.005	12.568	-1.028	-1.028	0.000	0.000	0.000	0.000
194	A	235	PHE	0	0.011	0.003	15.936	0.046	0.046	0.000	0.000	0.000	0.000
195	A	236	LYS	1	0.996	0.991	18.887	-13.610	-13.610	0.000	0.000	0.000	0.000
196	A	237	VAL	0	-0.005	0.001	21.037	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	238	VAL	0	-0.023	-0.021	23.204	-0.177	-0.177	0.000	0.000	0.000	0.000
198	A	239	PRO	0	0.031	0.005	25.989	0.004	0.004	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.923	-0.951	29.327	8.990	8.990	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.809	-0.915	28.177	10.262	10.262	0.000	0.000	0.000	0.000
201	A	242	ALA	0	0.020	0.007	27.504	0.328	0.328	0.000	0.000	0.000	0.000
202	A	243	THR	0	-0.006	-0.007	26.109	0.215	0.215	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.722	0.856	23.551	-10.836	-10.836	0.000	0.000	0.000	0.000
204	A	245	ILE	0	0.013	0.003	22.565	0.543	0.543	0.000	0.000	0.000	0.000
205	A	246	GLY	0	0.005	0.009	23.068	0.306	0.306	0.000	0.000	0.000	0.000
206	A	247	MET	0	-0.030	-0.017	20.898	0.250	0.250	0.000	0.000	0.000	0.000
207	A	248	ILE	0	-0.030	0.002	17.732	0.628	0.628	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.812	-0.868	18.916	11.795	11.795	0.000	0.000	0.000	0.000
209	A	250	THR	0	-0.069	-0.054	21.330	0.123	0.123	0.000	0.000	0.000	0.000
210	A	251	SER	0	-0.053	-0.023	16.048	0.401	0.401	0.000	0.000	0.000	0.000
211	A	252	GLU	-1	-0.888	-0.919	16.606	12.895	12.895	0.000	0.000	0.000	0.000
212	A	253	ALA	0	-0.044	-0.029	16.656	0.270	0.270	0.000	0.000	0.000	0.000
213	A	254	HIS	0	0.013	0.024	11.954	0.010	0.010	0.000	0.000	0.000	0.000
214	A	255	ILE	0	0.040	0.007	13.602	0.036	0.036	0.000	0.000	0.000	0.000
215	A	256	ALA	0	-0.006	0.018	16.965	-0.249	-0.249	0.000	0.000	0.000	0.000
216	A	257	GLU	-1	-0.816	-0.928	20.379	14.009	14.009	0.000	0.000	0.000	0.000
217	A	258	ASN	0	-0.023	-0.025	22.618	-0.213	-0.213	0.000	0.000	0.000	0.000
218	A	259	LEU	0	0.060	0.039	23.813	-0.304	-0.304	0.000	0.000	0.000	0.000
219	A	260	PRO	0	0.039	0.035	27.465	-0.160	-0.160	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.079	0.015	30.664	0.116	0.116	0.000	0.000	0.000	0.000
221	A	262	THR	0	-0.051	-0.023	32.636	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	263	GLU	-1	-0.905	-0.953	28.884	9.640	9.640	0.000	0.000	0.000	0.000
223	A	264	VAL	0	-0.002	0.011	28.602	0.295	0.295	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.867	-0.952	28.589	9.671	9.671	0.000	0.000	0.000	0.000
225	A	266	ARG	1	0.795	0.893	26.202	-10.720	-10.720	0.000	0.000	0.000	0.000
226	A	267	VAL	0	-0.002	-0.011	23.465	0.244	0.244	0.000	0.000	0.000	0.000
227	A	268	LYS	1	0.863	0.937	25.141	-9.718	-9.718	0.000	0.000	0.000	0.000
228	A	269	ASN	0	-0.021	-0.013	26.662	0.201	0.201	0.000	0.000	0.000	0.000
229	A	270	SER	0	-0.040	-0.019	24.118	0.015	0.015	0.000	0.000	0.000	0.000
230	A	271	PRO	0	-0.023	-0.016	23.573	0.301	0.301	0.000	0.000	0.000	0.000
231	A	272	SER	0	0.029	-0.006	20.143	0.427	0.427	0.000	0.000	0.000	0.000
232	A	273	MET	0	-0.073	-0.017	18.941	0.672	0.672	0.000	0.000	0.000	0.000
233	A	274	GLU	-1	-0.899	-0.949	18.137	15.494	15.494	0.000	0.000	0.000	0.000
234	A	275	LEU	0	-0.020	-0.012	20.651	0.091	0.091	0.000	0.000	0.000	0.000
235	A	276	ILE	0	-0.029	-0.009	17.870	0.184	0.184	0.000	0.000	0.000	0.000
236	A	277	GLU	-1	-0.809	-0.913	21.617	10.298	10.298	0.000	0.000	0.000	0.000
237	A	278	ASN	0	-0.043	-0.021	21.313	0.646	0.646	0.000	0.000	0.000	0.000
238	A	279	GLU	-1	-0.904	-0.960	24.735	10.309	10.309	0.000	0.000	0.000	0.000
239	A	280	GLY	0	0.036	0.012	27.521	0.304	0.304	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.051	-0.021	28.305	-0.256	-0.256	0.000	0.000	0.000	0.000
241	A	282	GLY	0	0.005	0.021	31.193	-0.363	-0.363	0.000	0.000	0.000	0.000
242	A	283	VAL	0	-0.013	0.015	33.499	0.020	0.020	0.000	0.000	0.000	0.000
243	A	284	GLU	-1	-0.758	-0.858	36.961	8.291	8.291	0.000	0.000	0.000	0.000
244	A	285	TYR	0	-0.003	0.001	39.209	-0.099	-0.099	0.000	0.000	0.000	0.000
245	A	286	ILE	0	0.020	0.017	42.947	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	287	GLY	0	0.031	0.014	46.521	0.000	0.000	0.000	0.000	0.000	0.000
247	A	288	PHE	0	-0.008	-0.019	48.177	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	289	ASN	0	-0.019	-0.014	51.773	0.030	0.030	0.000	0.000	0.000	0.000
249	A	290	VAL	0	-0.028	-0.030	53.158	-0.106	-0.106	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.864	-0.928	55.711	5.390	5.390	0.000	0.000	0.000	0.000
251	A	292	LYS	1	0.762	0.906	57.160	-5.684	-5.684	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.917	0.973	58.865	-5.097	-5.097	0.000	0.000	0.000	0.000
253	A	294	PRO	0	-0.045	-0.021	60.085	0.016	0.016	0.000	0.000	0.000	0.000
254	A	295	PHE	0	0.016	-0.022	56.211	0.006	0.006	0.000	0.000	0.000	0.000
255	A	296	ASP	-1	-0.777	-0.882	57.549	5.318	5.318	0.000	0.000	0.000	0.000
256	A	297	ASN	0	-0.021	-0.011	59.933	0.008	0.008	0.000	0.000	0.000	0.000
257	A	298	PRO	0	0.048	0.006	57.802	0.058	0.058	0.000	0.000	0.000	0.000
258	A	299	LEU	0	0.026	0.015	57.868	0.084	0.084	0.000	0.000	0.000	0.000
259	A	300	VAL	0	-0.010	0.005	58.370	0.027	0.027	0.000	0.000	0.000	0.000
260	A	301	ARG	1	0.815	0.905	53.924	-5.823	-5.823	0.000	0.000	0.000	0.000
261	A	302	GLN	0	-0.009	-0.011	54.422	0.087	0.087	0.000	0.000	0.000	0.000
262	A	303	ALA	0	-0.032	-0.011	55.311	0.062	0.062	0.000	0.000	0.000	0.000
263	A	304	ILE	0	-0.002	-0.012	52.480	0.039	0.039	0.000	0.000	0.000	0.000
264	A	305	ALA	0	0.017	0.006	50.985	0.084	0.084	0.000	0.000	0.000	0.000
265	A	306	HIS	0	-0.076	-0.044	51.166	0.034	0.034	0.000	0.000	0.000	0.000
266	A	307	ALA	0	-0.017	-0.007	53.472	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	308	ILE	0	-0.019	-0.002	47.270	0.013	0.013	0.000	0.000	0.000	0.000
268	A	309	GLU	-1	-0.873	-0.930	45.782	7.048	7.048	0.000	0.000	0.000	0.000
269	A	310	THR	0	0.039	0.018	42.375	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	311	LYS	1	0.897	0.959	41.402	-7.155	-7.155	0.000	0.000	0.000	0.000
271	A	312	GLY	0	-0.018	-0.018	41.552	0.141	0.141	0.000	0.000	0.000	0.000
272	A	313	ILE	0	0.007	0.004	41.011	0.041	0.041	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.011	0.013	35.402	0.095	0.095	0.000	0.000	0.000	0.000
274	A	315	LYS	1	0.946	0.972	37.595	-7.525	-7.525	0.000	0.000	0.000	0.000
275	A	316	GLY	0	-0.027	-0.017	38.815	0.092	0.092	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.031	-0.004	39.552	-0.046	-0.046	0.000	0.000	0.000	0.000
277	A	318	TYR	0	-0.053	-0.072	35.274	0.071	0.071	0.000	0.000	0.000	0.000
278	A	319	ASN	0	-0.040	-0.014	34.150	0.076	0.076	0.000	0.000	0.000	0.000
279	A	320	ASN	0	-0.071	-0.066	33.642	0.124	0.124	0.000	0.000	0.000	0.000
280	A	321	VAL	0	0.028	0.047	29.835	0.208	0.208	0.000	0.000	0.000	0.000
281	A	322	GLY	0	-0.017	-0.021	31.786	-0.248	-0.248	0.000	0.000	0.000	0.000
282	A	323	THR	0	-0.018	0.002	31.914	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	324	GLU	-1	-0.831	-0.925	34.441	7.582	7.582	0.000	0.000	0.000	0.000
284	A	325	ILE	0	-0.052	-0.033	36.699	0.148	0.148	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.003	-0.017	39.509	-0.312	-0.312	0.000	0.000	0.000	0.000
286	A	327	SER	0	0.013	-0.003	40.587	-0.239	-0.239	0.000	0.000	0.000	0.000
287	A	328	VAL	0	0.047	0.037	41.096	0.105	0.105	0.000	0.000	0.000	0.000
288	A	329	MET	0	-0.058	-0.013	37.298	0.232	0.232	0.000	0.000	0.000	0.000
289	A	330	THR	0	0.011	-0.006	33.304	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	331	PRO	0	0.016	-0.020	32.598	0.030	0.030	0.000	0.000	0.000	0.000
291	A	332	LYS	1	0.903	0.967	25.995	-11.997	-11.997	0.000	0.000	0.000	0.000
292	A	333	VAL	0	-0.012	0.008	30.809	0.246	0.246	0.000	0.000	0.000	0.000
293	A	334	PHE	0	-0.015	-0.020	33.048	-0.157	-0.157	0.000	0.000	0.000	0.000
294	A	335	GLY	0	0.051	0.004	34.487	-0.184	-0.184	0.000	0.000	0.000	0.000
295	A	336	TYR	0	-0.011	0.015	36.248	-0.245	-0.245	0.000	0.000	0.000	0.000
296	A	337	THR	0	0.013	0.004	38.217	0.017	0.017	0.000	0.000	0.000	0.000
297	A	338	LYS	1	0.926	0.970	38.764	-8.287	-8.287	0.000	0.000	0.000	0.000
298	A	339	ASP	-1	-0.960	-0.973	41.381	7.375	7.375	0.000	0.000	0.000	0.000
299	A	340	VAL	0	0.015	0.008	44.119	-0.127	-0.127	0.000	0.000	0.000	0.000
300	A	341	LYS	1	0.906	0.953	46.395	-6.102	-6.102	0.000	0.000	0.000	0.000
301	A	342	GLY	0	0.086	0.051	47.772	0.071	0.071	0.000	0.000	0.000	0.000
302	A	343	TYR	0	-0.091	-0.055	48.511	-0.190	-0.190	0.000	0.000	0.000	0.000
303	A	344	LYS	1	0.951	0.980	50.177	-5.816	-5.816	0.000	0.000	0.000	0.000
304	A	345	TYR	0	0.064	0.041	49.667	-0.114	-0.114	0.000	0.000	0.000	0.000
305	A	346	ASP	-1	-0.860	-0.937	51.535	5.583	5.583	0.000	0.000	0.000	0.000
306	A	347	ILE	0	0.069	0.028	54.975	-0.072	-0.072	0.000	0.000	0.000	0.000
307	A	348	ASN	0	-0.043	-0.011	57.363	-0.146	-0.146	0.000	0.000	0.000	0.000
308	A	349	THR	0	-0.043	-0.038	57.713	-0.120	-0.120	0.000	0.000	0.000	0.000
309	A	350	ALA	0	0.003	0.011	56.646	-0.058	-0.058	0.000	0.000	0.000	0.000
310	A	351	LYS	1	0.946	0.973	58.661	-5.259	-5.259	0.000	0.000	0.000	0.000
311	A	352	LYS	1	0.892	0.959	62.039	-4.913	-4.913	0.000	0.000	0.000	0.000
312	A	353	LEU	0	0.022	0.012	58.511	-0.057	-0.057	0.000	0.000	0.000	0.000
313	A	354	LEU	0	0.035	0.015	60.488	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	355	ALA	0	-0.018	-0.009	62.998	-0.066	-0.066	0.000	0.000	0.000	0.000
315	A	356	ASP	-1	-0.918	-0.959	65.072	4.866	4.866	0.000	0.000	0.000	0.000
316	A	357	ALA	0	-0.070	-0.030	63.406	-0.048	-0.048	0.000	0.000	0.000	0.000
317	A	358	GLY	0	-0.009	0.006	65.545	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	359	TYR	0	-0.050	-0.033	64.553	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	360	PRO	0	0.002	-0.007	65.680	0.060	0.060	0.000	0.000	0.000	0.000
320	A	361	ASN	0	-0.055	-0.027	67.368	0.014	0.014	0.000	0.000	0.000	0.000
321	A	362	GLY	0	0.022	0.030	63.533	0.026	0.026	0.000	0.000	0.000	0.000
322	A	363	PHE	0	-0.041	-0.032	58.898	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	364	LYS	1	0.988	1.002	61.332	-5.059	-5.059	0.000	0.000	0.000	0.000
324	A	365	THR	0	0.020	-0.001	56.582	0.022	0.022	0.000	0.000	0.000	0.000
325	A	366	THR	0	-0.002	0.009	55.040	0.014	0.014	0.000	0.000	0.000	0.000
326	A	367	ILE	0	0.019	0.015	48.502	0.020	0.020	0.000	0.000	0.000	0.000
327	A	368	TRP	0	0.004	-0.004	50.090	0.015	0.015	0.000	0.000	0.000	0.000
328	A	369	THR	0	0.009	-0.008	44.402	0.167	0.167	0.000	0.000	0.000	0.000
329	A	370	ASN	0	0.009	0.017	40.174	-0.147	-0.147	0.000	0.000	0.000	0.000
330	A	371	ASP	-1	-0.912	-0.970	43.996	7.108	7.108	0.000	0.000	0.000	0.000
331	A	372	SER	0	0.008	-0.003	38.617	0.192	0.192	0.000	0.000	0.000	0.000
332	A	373	LYS	1	1.006	1.008	38.887	-7.806	-7.806	0.000	0.000	0.000	0.000
333	A	374	VAL	0	0.026	0.008	36.312	-0.124	-0.124	0.000	0.000	0.000	0.000
334	A	375	ARG	1	0.892	0.928	38.819	-8.026	-8.026	0.000	0.000	0.000	0.000
335	A	376	MET	0	0.010	0.015	42.017	-0.158	-0.158	0.000	0.000	0.000	0.000
336	A	377	ALA	0	0.044	0.029	42.268	-0.116	-0.116	0.000	0.000	0.000	0.000
337	A	378	LEU	0	-0.009	-0.001	41.535	-0.115	-0.115	0.000	0.000	0.000	0.000
338	A	379	VAL	0	0.001	-0.016	44.105	-0.132	-0.132	0.000	0.000	0.000	0.000
339	A	380	GLU	-1	-0.921	-0.952	47.364	6.352	6.352	0.000	0.000	0.000	0.000
340	A	381	VAL	0	-0.024	-0.005	45.392	-0.144	-0.144	0.000	0.000	0.000	0.000
341	A	382	ILE	0	-0.001	0.000	46.568	-0.129	-0.129	0.000	0.000	0.000	0.000
342	A	383	GLN	0	-0.025	-0.025	49.629	-0.073	-0.073	0.000	0.000	0.000	0.000
343	A	384	SER	0	-0.045	-0.022	51.607	-0.184	-0.184	0.000	0.000	0.000	0.000
344	A	385	GLN	0	-0.009	-0.016	47.919	-0.097	-0.097	0.000	0.000	0.000	0.000
345	A	386	LEU	0	-0.007	-0.008	52.472	-0.106	-0.106	0.000	0.000	0.000	0.000
346	A	387	LYS	1	0.977	1.015	55.353	-5.321	-5.321	0.000	0.000	0.000	0.000
347	A	388	GLY	0	-0.022	-0.001	56.756	-0.124	-0.124	0.000	0.000	0.000	0.000
348	A	389	ILE	0	-0.098	-0.067	57.224	-0.082	-0.082	0.000	0.000	0.000	0.000
349	A	390	GLY	0	-0.013	-0.007	59.785	-0.070	-0.070	0.000	0.000	0.000	0.000
350	A	391	VAL	0	-0.013	0.002	57.633	-0.057	-0.057	0.000	0.000	0.000	0.000
351	A	392	ASP	-1	-0.938	-0.967	58.323	5.250	5.250	0.000	0.000	0.000	0.000
352	A	393	VAL	0	0.004	-0.007	53.266	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	394	GLU	-1	-0.945	-0.972	56.069	5.507	5.507	0.000	0.000	0.000	0.000
354	A	395	ILE	0	0.016	-0.003	49.922	0.050	0.050	0.000	0.000	0.000	0.000
355	A	396	LYS	1	0.889	0.960	51.985	-5.712	-5.712	0.000	0.000	0.000	0.000
356	A	397	VAL	0	0.049	0.023	46.785	0.109	0.109	0.000	0.000	0.000	0.000
357	A	398	MET	0	-0.048	-0.008	47.765	-0.147	-0.147	0.000	0.000	0.000	0.000
358	A	399	GLU	-1	-0.793	-0.901	44.422	7.160	7.160	0.000	0.000	0.000	0.000
359	A	400	TYR	0	0.027	-0.015	39.604	-0.104	-0.104	0.000	0.000	0.000	0.000
360	A	401	GLY	0	0.052	0.036	43.514	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	402	ALA	0	-0.003	-0.012	45.355	-0.108	-0.108	0.000	0.000	0.000	0.000
362	A	403	PHE	0	-0.026	-0.013	44.195	-0.130	-0.130	0.000	0.000	0.000	0.000
363	A	404	LEU	0	0.030	0.021	42.021	-0.076	-0.076	0.000	0.000	0.000	0.000
364	A	405	ALA	0	-0.004	-0.003	46.607	-0.109	-0.109	0.000	0.000	0.000	0.000
365	A	406	ALA	0	-0.034	-0.024	49.837	-0.126	-0.126	0.000	0.000	0.000	0.000
366	A	407	THR	0	-0.004	-0.010	47.172	-0.138	-0.138	0.000	0.000	0.000	0.000
367	A	408	ASN	0	0.033	0.016	49.219	0.017	0.017	0.000	0.000	0.000	0.000
368	A	409	LYS	1	0.876	0.952	50.826	-6.044	-6.044	0.000	0.000	0.000	0.000
369	A	410	SER	0	0.017	0.029	53.414	-0.120	-0.120	0.000	0.000	0.000	0.000
370	A	411	GLU	-1	-0.940	-0.988	54.432	5.649	5.649	0.000	0.000	0.000	0.000
371	A	412	HIS	0	-0.053	-0.016	50.845	-0.140	-0.140	0.000	0.000	0.000	0.000
372	A	413	ALA	0	-0.018	-0.002	54.046	-0.066	-0.066	0.000	0.000	0.000	0.000
373	A	414	MET	0	0.002	0.010	51.180	0.074	0.074	0.000	0.000	0.000	0.000
374	A	415	PHE	0	-0.011	-0.008	45.334	-0.029	-0.029	0.000	0.000	0.000	0.000
375	A	416	VAL	0	0.007	0.015	42.481	0.034	0.034	0.000	0.000	0.000	0.000
376	A	417	GLY	0	-0.004	-0.011	43.055	0.002	0.002	0.000	0.000	0.000	0.000
377	A	418	GLY	0	-0.018	-0.019	38.822	0.095	0.095	0.000	0.000	0.000	0.000
378	A	419	TRP	0	-0.007	0.005	37.685	-0.043	-0.043	0.000	0.000	0.000	0.000
379	A	420	GLY	0	0.066	0.023	33.528	0.129	0.129	0.000	0.000	0.000	0.000
380	A	421	ASN	0	-0.003	-0.002	32.446	0.060	0.060	0.000	0.000	0.000	0.000
381	A	422	ALA	0	0.065	0.027	30.341	0.199	0.199	0.000	0.000	0.000	0.000
382	A	423	THR	0	0.054	0.027	29.375	0.353	0.353	0.000	0.000	0.000	0.000
383	A	424	GLY	0	0.057	0.030	30.181	0.275	0.275	0.000	0.000	0.000	0.000
384	A	425	ASP	-1	-0.842	-0.906	31.176	9.124	9.124	0.000	0.000	0.000	0.000
385	A	426	GLY	0	0.074	0.032	34.229	-0.096	-0.096	0.000	0.000	0.000	0.000
386	A	427	ASP	-1	-0.797	-0.883	37.735	7.894	7.894	0.000	0.000	0.000	0.000
387	A	428	TYR	0	-0.008	0.008	35.059	-0.190	-0.190	0.000	0.000	0.000	0.000
388	A	429	ASN	0	-0.045	-0.033	37.630	-0.255	-0.255	0.000	0.000	0.000	0.000
389	A	430	GLN	0	-0.004	-0.047	39.086	-0.057	-0.057	0.000	0.000	0.000	0.000
390	A	431	TYR	0	-0.029	-0.015	41.804	-0.187	-0.187	0.000	0.000	0.000	0.000
391	A	432	ASN	0	-0.058	-0.034	39.483	-0.265	-0.265	0.000	0.000	0.000	0.000
392	A	433	LEU	0	-0.031	0.000	40.657	-0.109	-0.109	0.000	0.000	0.000	0.000
393	A	434	PHE	0	0.039	-0.001	43.595	-0.161	-0.161	0.000	0.000	0.000	0.000
394	A	435	HIS	0	-0.002	0.010	46.480	-0.149	-0.149	0.000	0.000	0.000	0.000
395	A	436	SER	0	-0.036	-0.042	48.288	0.006	0.006	0.000	0.000	0.000	0.000
396	A	437	SER	0	-0.103	-0.049	48.669	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	438	SER	0	-0.034	-0.039	45.614	0.025	0.025	0.000	0.000	0.000	0.000
398	A	439	HIS	0	-0.077	-0.057	47.630	0.040	0.040	0.000	0.000	0.000	0.000
399	A	440	GLY	0	-0.003	0.017	49.404	-0.023	-0.023	0.000	0.000	0.000	0.000
400	A	441	ALA	0	-0.022	-0.051	45.275	0.109	0.109	0.000	0.000	0.000	0.000
401	A	442	THR	0	-0.062	-0.019	43.882	0.188	0.188	0.000	0.000	0.000	0.000
402	A	443	GLY	0	0.057	0.020	42.699	0.238	0.238	0.000	0.000	0.000	0.000
403	A	444	ASN	0	0.002	0.016	44.001	-0.047	-0.047	0.000	0.000	0.000	0.000
404	A	445	GLN	0	-0.001	-0.001	44.268	-0.200	-0.200	0.000	0.000	0.000	0.000
405	A	446	PHE	0	0.004	0.013	45.159	-0.119	-0.119	0.000	0.000	0.000	0.000
406	A	447	PHE	0	-0.015	-0.001	50.598	-0.136	-0.136	0.000	0.000	0.000	0.000
407	A	448	TYR	0	-0.010	0.000	50.478	-0.131	-0.131	0.000	0.000	0.000	0.000
408	A	449	SER	0	0.045	0.008	52.248	0.051	0.051	0.000	0.000	0.000	0.000
409	A	450	ASN	0	0.000	0.017	53.280	-0.200	-0.200	0.000	0.000	0.000	0.000
410	A	451	PRO	0	0.028	-0.002	53.469	0.100	0.100	0.000	0.000	0.000	0.000
411	A	452	GLU	-1	-0.954	-0.968	53.411	6.071	6.071	0.000	0.000	0.000	0.000
412	A	453	VAL	0	0.024	0.006	48.590	0.098	0.098	0.000	0.000	0.000	0.000
413	A	454	ASP	-1	-0.768	-0.870	49.243	6.481	6.481	0.000	0.000	0.000	0.000
414	A	455	LYS	1	0.936	0.964	49.429	-5.712	-5.712	0.000	0.000	0.000	0.000
415	A	456	LEU	0	0.054	0.031	47.951	0.111	0.111	0.000	0.000	0.000	0.000
416	A	457	ILE	0	-0.028	-0.003	44.080	0.197	0.197	0.000	0.000	0.000	0.000
417	A	458	GLU	-1	-0.944	-0.968	44.721	6.675	6.675	0.000	0.000	0.000	0.000
418	A	459	GLU	-1	-0.965	-0.983	45.906	6.736	6.736	0.000	0.000	0.000	0.000
419	A	460	ALA	0	0.034	0.010	42.421	0.126	0.126	0.000	0.000	0.000	0.000
420	A	461	ARG	1	0.790	0.894	40.809	-7.565	-7.565	0.000	0.000	0.000	0.000
421	A	462	LYS	1	0.907	0.940	41.061	-6.694	-6.694	0.000	0.000	0.000	0.000
422	A	463	GLU	-1	-0.822	-0.889	42.443	7.329	7.329	0.000	0.000	0.000	0.000
423	A	464	LYS	1	0.814	0.897	40.019	-7.272	-7.272	0.000	0.000	0.000	0.000
424	A	465	ASP	-1	-0.873	-0.929	39.160	8.135	8.135	0.000	0.000	0.000	0.000
425	A	466	GLU	-1	-0.925	-0.975	34.483	9.445	9.445	0.000	0.000	0.000	0.000
426	A	467	THR	0	-0.010	-0.010	38.394	0.071	0.071	0.000	0.000	0.000	0.000
427	A	468	LYS	1	0.952	0.994	40.775	-6.978	-6.978	0.000	0.000	0.000	0.000
428	A	469	ARG	1	0.792	0.870	35.947	-8.706	-8.706	0.000	0.000	0.000	0.000
429	A	470	LYS	1	0.931	0.960	34.990	-9.164	-9.164	0.000	0.000	0.000	0.000
430	A	471	GLU	-1	-0.928	-0.958	40.676	7.090	7.090	0.000	0.000	0.000	0.000
431	A	472	LEU	0	0.031	0.023	44.136	-0.105	-0.105	0.000	0.000	0.000	0.000
432	A	473	TYR	0	0.048	0.015	39.261	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	474	LYS	1	0.856	0.939	42.994	-7.067	-7.067	0.000	0.000	0.000	0.000
434	A	475	GLN	0	0.025	0.005	44.361	-0.043	-0.043	0.000	0.000	0.000	0.000
435	A	476	LEU	0	-0.033	-0.009	44.684	-0.119	-0.119	0.000	0.000	0.000	0.000
436	A	477	GLN	0	0.051	0.020	40.951	0.009	0.009	0.000	0.000	0.000	0.000
437	A	478	GLU	-1	-0.894	-0.942	45.682	6.609	6.609	0.000	0.000	0.000	0.000
438	A	479	ILE	0	-0.061	-0.030	48.863	-0.162	-0.162	0.000	0.000	0.000	0.000
439	A	480	GLU	-1	-0.754	-0.859	45.680	7.019	7.019	0.000	0.000	0.000	0.000
440	A	481	LEU	0	-0.035	-0.012	44.908	-0.067	-0.067	0.000	0.000	0.000	0.000
441	A	482	LYS	1	0.876	0.941	49.067	-6.111	-6.111	0.000	0.000	0.000	0.000
442	A	483	ASP	-1	-0.865	-0.911	52.345	5.872	5.872	0.000	0.000	0.000	0.000
443	A	484	ALA	0	-0.012	-0.007	51.008	-0.075	-0.075	0.000	0.000	0.000	0.000
444	A	485	LEU	0	0.007	0.010	49.021	-0.071	-0.071	0.000	0.000	0.000	0.000
445	A	486	LEU	0	-0.025	-0.025	44.138	0.029	0.029	0.000	0.000	0.000	0.000
446	A	487	VAL	0	-0.015	-0.002	46.436	-0.049	-0.049	0.000	0.000	0.000	0.000
447	A	488	PRO	0	-0.019	-0.007	41.713	0.065	0.065	0.000	0.000	0.000	0.000
448	A	489	ILE	0	-0.036	-0.013	40.129	-0.092	-0.092	0.000	0.000	0.000	0.000
449	A	490	ARG	1	0.851	0.913	33.148	-8.967	-8.967	0.000	0.000	0.000	0.000
450	A	491	GLY	0	0.005	0.010	34.547	-0.047	-0.047	0.000	0.000	0.000	0.000
451	A	492	ILE	0	-0.083	-0.052	31.131	0.043	0.043	0.000	0.000	0.000	0.000
452	A	493	ASN	0	0.016	0.003	28.514	0.238	0.238	0.000	0.000	0.000	0.000
453	A	494	HIS	0	-0.063	-0.030	24.859	-0.317	-0.317	0.000	0.000	0.000	0.000
454	A	495	ILE	0	-0.004	-0.003	24.700	0.258	0.258	0.000	0.000	0.000	0.000
455	A	496	ALA	0	-0.042	-0.023	20.445	-0.029	-0.029	0.000	0.000	0.000	0.000
456	A	497	ALA	0	0.028	0.031	20.993	-0.174	-0.174	0.000	0.000	0.000	0.000
457	A	498	THR	0	0.007	-0.006	15.412	0.354	0.354	0.000	0.000	0.000	0.000
458	A	499	THR	0	0.034	0.013	13.129	-0.272	-0.272	0.000	0.000	0.000	0.000
459	A	500	LYS	1	0.893	0.949	15.154	-12.916	-12.916	0.000	0.000	0.000	0.000
460	A	501	ASN	0	-0.060	-0.015	11.413	0.382	0.382	0.000	0.000	0.000	0.000
461	A	502	ILE	0	0.003	0.016	10.135	2.188	2.188	0.000	0.000	0.000	0.000
462	A	503	LYS	1	0.989	1.003	9.306	-27.332	-27.332	0.000	0.000	0.000	0.000
463	A	504	GLY	0	0.013	-0.008	10.023	1.788	1.788	0.000	0.000	0.000	0.000
464	A	505	PHE	0	0.053	0.024	12.270	-0.011	-0.011	0.000	0.000	0.000	0.000
465	A	506	TRP	0	-0.049	-0.025	13.980	-1.854	-1.854	0.000	0.000	0.000	0.000
466	A	507	ILE	0	0.010	0.018	17.629	0.477	0.477	0.000	0.000	0.000	0.000
467	A	508	ASP	-1	-0.782	-0.899	20.498	14.161	14.161	0.000	0.000	0.000	0.000
468	A	509	PRO	0	0.028	-0.011	22.102	-0.352	-0.352	0.000	0.000	0.000	0.000
469	A	510	SER	0	0.011	0.015	24.856	-0.489	-0.489	0.000	0.000	0.000	0.000
470	A	511	GLY	0	-0.023	0.002	24.777	-0.388	-0.388	0.000	0.000	0.000	0.000
471	A	512	TYR	0	-0.053	-0.028	20.762	0.012	0.012	0.000	0.000	0.000	0.000
472	A	513	LEU	0	0.015	0.011	17.200	0.463	0.463	0.000	0.000	0.000	0.000
473	A	514	ARG	1	0.745	0.855	16.014	-17.444	-17.444	0.000	0.000	0.000	0.000
474	A	515	LEU	0	0.045	0.001	10.907	0.058	0.058	0.000	0.000	0.000	0.000
475	A	516	GLU	-1	-0.770	-0.860	10.189	23.424	23.424	0.000	0.000	0.000	0.000
476	A	517	GLY	0	0.028	0.012	8.611	-1.782	-1.782	0.000	0.000	0.000	0.000
477	A	518	VAL	0	-0.081	-0.020	8.145	-0.129	-0.129	0.000	0.000	0.000	0.000
478	A	519	GLU	-1	-0.961	-0.984	5.154	46.195	46.195	0.000	0.000	0.000	0.000
479	A	520	LEU	0	0.002	-0.002	4.903	-4.424	-4.424	0.000	0.000	0.000	0.000
480	A	521	GLN	0	-0.020	-0.014	5.650	1.648	1.648	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:GLU)