FMO DATABASE

FMODB ID: QV2RY

Calculation Name: 1OTC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OTC

Chain ID: A

ChEMBL ID:

UniProt ID: P29549

Base Structure: X-ray

Registration Date: 2023-09-24

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	459
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8339743.60832
FMO2-HF: Nuclear repulsion	8160173.086289
FMO2-HF: Total energy	-179570.522031
FMO2-MP2: Total energy	-180107.909434

3D Structure Molmil

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:37:GLU)

Summations of interaction energy for fragment #1(A:37: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.
-113.982	-110.844	0.019	-1.352	-1.805	0.006

Interaction energy analysis for fragmet #1(A:37:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -0.983

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	39	VAL	0	0.019	0.016	3.813	0.554	2.611	-0.027	-0.872	-1.158	0.002
4	A	40	GLU	-1	-0.876	-0.950	5.662	24.520	24.520	0.000	0.000	0.000	0.000
5	A	41	LEU	0	0.000	-0.007	9.318	-0.337	-0.337	0.000	0.000	0.000	0.000
6	A	42	ALA	0	0.002	-0.005	12.156	-0.563	-0.563	0.000	0.000	0.000	0.000
7	A	43	LYS	1	0.873	0.941	9.704	-25.666	-25.666	0.000	0.000	0.000	0.000
8	A	44	ALA	0	-0.013	0.019	8.799	1.584	1.584	0.000	0.000	0.000	0.000
9	A	45	SER	0	0.026	0.005	9.146	-3.197	-3.197	0.000	0.000	0.000	0.000
10	A	46	LEU	0	0.010	-0.014	11.035	-0.172	-0.172	0.000	0.000	0.000	0.000
11	A	47	THR	0	-0.004	0.006	13.741	-1.023	-1.023	0.000	0.000	0.000	0.000
12	A	48	SER	0	-0.031	-0.018	9.969	0.079	0.079	0.000	0.000	0.000	0.000
13	A	49	ALA	0	0.030	0.017	11.861	0.512	0.512	0.000	0.000	0.000	0.000
14	A	50	GLN	0	-0.024	-0.001	5.631	-1.377	-1.377	0.000	0.000	0.000	0.000
15	A	51	PRO	0	-0.054	-0.030	8.484	0.694	0.694	0.000	0.000	0.000	0.000
16	A	52	GLN	0	0.047	0.021	5.852	4.982	4.982	0.000	0.000	0.000	0.000
17	A	53	HIS	0	0.088	0.059	3.070	-9.590	-8.509	0.046	-0.480	-0.647	0.004
18	A	54	PHE	0	0.004	0.010	6.259	1.831	1.831	0.000	0.000	0.000	0.000
19	A	55	TYR	0	-0.020	-0.023	6.468	-2.499	-2.499	0.000	0.000	0.000	0.000
20	A	56	ALA	0	-0.024	-0.013	9.866	0.050	0.050	0.000	0.000	0.000	0.000
21	A	57	VAL	0	0.015	0.014	13.590	-0.426	-0.426	0.000	0.000	0.000	0.000
22	A	58	VAL	0	-0.007	0.002	17.154	-0.086	-0.086	0.000	0.000	0.000	0.000
23	A	59	ILE	0	0.006	0.001	19.691	-0.508	-0.508	0.000	0.000	0.000	0.000
24	A	60	ASP	-1	-0.771	-0.892	22.840	10.261	10.261	0.000	0.000	0.000	0.000
25	A	61	ALA	0	0.002	-0.005	22.905	0.641	0.641	0.000	0.000	0.000	0.000
26	A	62	THR	0	0.009	0.027	24.751	-0.306	-0.306	0.000	0.000	0.000	0.000
27	A	63	PHE	0	-0.015	0.005	26.015	0.305	0.305	0.000	0.000	0.000	0.000
28	A	64	PRO	0	0.002	-0.011	24.759	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	65	TYR	0	0.016	0.016	27.092	-0.331	-0.331	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.934	0.967	29.061	-8.503	-8.503	0.000	0.000	0.000	0.000
31	A	67	THR	0	-0.001	0.001	29.665	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	68	ASN	0	0.042	0.003	32.097	0.038	0.038	0.000	0.000	0.000	0.000
33	A	69	GLN	0	-0.009	0.000	29.544	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.895	-0.944	30.368	8.972	8.972	0.000	0.000	0.000	0.000
35	A	71	ARG	1	0.814	0.921	23.977	-10.953	-10.953	0.000	0.000	0.000	0.000
36	A	72	TYR	0	0.011	-0.006	26.182	-0.389	-0.389	0.000	0.000	0.000	0.000
37	A	73	ILE	0	0.013	0.001	24.066	0.531	0.531	0.000	0.000	0.000	0.000
38	A	74	CYS	0	-0.006	0.006	22.192	-0.340	-0.340	0.000	0.000	0.000	0.000
39	A	75	SER	0	-0.028	0.003	22.087	0.476	0.476	0.000	0.000	0.000	0.000
40	A	76	LEU	0	0.052	0.002	18.339	-0.423	-0.423	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.844	0.945	20.890	-11.004	-11.004	0.000	0.000	0.000	0.000
42	A	78	ILE	0	-0.037	-0.020	14.698	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	79	VAL	0	0.045	0.012	17.677	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	80	ASP	-1	-0.756	-0.896	12.589	21.934	21.934	0.000	0.000	0.000	0.000
45	A	81	PRO	0	-0.002	-0.019	13.994	-0.695	-0.695	0.000	0.000	0.000	0.000
46	A	82	THR	0	-0.054	-0.011	12.763	-0.255	-0.255	0.000	0.000	0.000	0.000
47	A	83	LEU	0	-0.030	-0.009	15.824	-0.507	-0.507	0.000	0.000	0.000	0.000
48	A	84	TYR	0	0.044	0.006	17.861	0.048	0.048	0.000	0.000	0.000	0.000
49	A	85	LEU	0	0.028	0.028	21.072	-0.577	-0.577	0.000	0.000	0.000	0.000
50	A	86	LYS	1	0.934	0.962	23.490	-10.927	-10.927	0.000	0.000	0.000	0.000
51	A	87	GLN	0	-0.006	0.016	22.278	0.048	0.048	0.000	0.000	0.000	0.000
52	A	88	GLN	0	-0.039	-0.006	24.802	-0.344	-0.344	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.952	0.951	28.496	-9.327	-9.327	0.000	0.000	0.000	0.000
54	A	90	GLY	0	0.047	0.023	29.183	0.118	0.118	0.000	0.000	0.000	0.000
55	A	91	ALA	0	-0.016	-0.010	30.204	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	92	GLY	0	-0.010	0.013	30.421	-0.219	-0.219	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.903	-0.971	29.015	10.434	10.434	0.000	0.000	0.000	0.000
58	A	94	ALA	0	-0.028	-0.026	28.798	0.259	0.259	0.000	0.000	0.000	0.000
59	A	95	SER	0	0.024	0.001	24.523	0.273	0.273	0.000	0.000	0.000	0.000
60	A	96	ASP	-1	-0.956	-0.970	22.074	13.132	13.132	0.000	0.000	0.000	0.000
61	A	97	TYR	0	-0.046	-0.030	20.259	0.312	0.312	0.000	0.000	0.000	0.000
62	A	98	ALA	0	0.026	0.030	16.703	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	99	THR	0	-0.058	-0.022	18.650	-0.192	-0.192	0.000	0.000	0.000	0.000
64	A	100	LEU	0	0.032	0.016	15.129	0.582	0.582	0.000	0.000	0.000	0.000
65	A	101	VAL	0	-0.028	-0.019	18.271	-0.778	-0.778	0.000	0.000	0.000	0.000
66	A	102	LEU	0	-0.002	-0.005	16.298	0.634	0.634	0.000	0.000	0.000	0.000
67	A	103	TYR	0	0.009	0.007	19.696	-0.700	-0.700	0.000	0.000	0.000	0.000
68	A	104	ALA	0	0.010	-0.008	20.769	0.541	0.541	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.933	0.968	23.293	-11.752	-11.752	0.000	0.000	0.000	0.000
70	A	106	ARG	1	0.880	0.936	23.786	-11.715	-11.715	0.000	0.000	0.000	0.000
71	A	107	PHE	0	0.013	0.019	25.505	0.405	0.405	0.000	0.000	0.000	0.000
72	A	108	GLU	-1	-0.868	-0.954	25.664	10.297	10.297	0.000	0.000	0.000	0.000
73	A	109	ASP	-1	-0.848	-0.901	21.193	12.710	12.710	0.000	0.000	0.000	0.000
74	A	110	LEU	0	-0.075	-0.038	20.424	0.785	0.785	0.000	0.000	0.000	0.000
75	A	111	PRO	0	-0.007	0.007	19.002	-0.361	-0.361	0.000	0.000	0.000	0.000
76	A	112	ILE	0	0.038	0.005	21.377	-0.253	-0.253	0.000	0.000	0.000	0.000
77	A	113	ILE	0	-0.035	-0.011	20.074	0.125	0.125	0.000	0.000	0.000	0.000
78	A	114	HIS	0	0.071	0.045	24.052	-0.261	-0.261	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.895	0.949	23.310	-11.727	-11.727	0.000	0.000	0.000	0.000
80	A	116	ALA	0	-0.029	0.009	23.491	0.427	0.427	0.000	0.000	0.000	0.000
81	A	117	GLY	0	0.034	-0.017	21.667	-0.325	-0.325	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.852	-0.901	19.479	13.182	13.182	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.004	-0.008	13.113	0.428	0.428	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.030	0.004	13.948	-0.392	-0.392	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.843	0.914	7.214	-24.383	-24.383	0.000	0.000	0.000	0.000
86	A	122	VAL	0	0.009	0.013	10.165	-1.017	-1.017	0.000	0.000	0.000	0.000
87	A	123	HIS	0	-0.060	-0.018	6.544	2.891	2.891	0.000	0.000	0.000	0.000
88	A	124	ARG	1	0.921	0.914	7.817	-25.526	-25.526	0.000	0.000	0.000	0.000
89	A	125	ALA	0	0.023	0.032	9.209	-2.325	-2.325	0.000	0.000	0.000	0.000
90	A	126	THR	0	-0.034	-0.004	10.429	1.129	1.129	0.000	0.000	0.000	0.000
91	A	127	LEU	0	-0.008	0.000	12.373	-0.829	-0.829	0.000	0.000	0.000	0.000
92	A	128	ARG	1	0.947	0.982	14.281	-14.562	-14.562	0.000	0.000	0.000	0.000
93	A	129	LEU	0	0.028	0.010	17.935	0.172	0.172	0.000	0.000	0.000	0.000
94	A	130	TYR	0	-0.023	-0.014	20.413	-0.575	-0.575	0.000	0.000	0.000	0.000
95	A	131	ASN	0	-0.015	-0.020	23.464	-0.177	-0.177	0.000	0.000	0.000	0.000
96	A	132	GLY	0	0.034	0.023	24.607	-0.203	-0.203	0.000	0.000	0.000	0.000
97	A	133	GLN	0	0.027	0.028	21.767	0.582	0.582	0.000	0.000	0.000	0.000
98	A	134	ARG	1	0.876	0.932	13.057	-19.084	-19.084	0.000	0.000	0.000	0.000
99	A	135	GLN	0	0.005	-0.006	18.232	0.050	0.050	0.000	0.000	0.000	0.000
100	A	136	PHE	0	0.059	0.034	10.851	0.320	0.320	0.000	0.000	0.000	0.000
101	A	137	ASN	0	-0.010	-0.019	15.466	-0.522	-0.522	0.000	0.000	0.000	0.000
102	A	138	ALA	0	0.066	0.020	14.210	1.120	1.120	0.000	0.000	0.000	0.000
103	A	139	ASN	0	0.001	0.007	15.962	-1.310	-1.310	0.000	0.000	0.000	0.000
104	A	140	VAL	0	0.024	-0.002	16.674	0.551	0.551	0.000	0.000	0.000	0.000
105	A	141	PHE	0	-0.016	-0.006	18.026	-0.284	-0.284	0.000	0.000	0.000	0.000
106	A	142	TYR	0	-0.043	-0.019	15.152	-0.271	-0.271	0.000	0.000	0.000	0.000
107	A	143	SER	0	-0.035	-0.021	13.115	0.722	0.722	0.000	0.000	0.000	0.000
108	A	144	SER	0	-0.011	-0.003	12.724	0.516	0.516	0.000	0.000	0.000	0.000
109	A	145	SER	0	0.013	0.013	11.645	-0.774	-0.774	0.000	0.000	0.000	0.000
110	A	146	TRP	0	-0.012	-0.017	12.239	1.545	1.545	0.000	0.000	0.000	0.000
111	A	147	ALA	0	0.024	0.000	12.155	-0.761	-0.761	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.006	-0.009	13.844	0.651	0.651	0.000	0.000	0.000	0.000
113	A	149	PHE	0	0.012	-0.011	11.657	-0.235	-0.235	0.000	0.000	0.000	0.000
114	A	150	SER	0	-0.016	-0.009	16.523	-0.270	-0.270	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.025	-0.050	19.210	0.674	0.674	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.848	-0.920	20.346	11.056	11.056	0.000	0.000	0.000	0.000
117	A	153	LYS	1	0.947	0.970	22.874	-9.557	-9.557	0.000	0.000	0.000	0.000
118	A	154	ARG	1	0.987	1.015	24.286	-9.453	-9.453	0.000	0.000	0.000	0.000
119	A	155	SER	0	0.004	-0.007	22.888	-0.133	-0.133	0.000	0.000	0.000	0.000
120	A	156	VAL	0	0.086	0.026	24.721	-0.286	-0.286	0.000	0.000	0.000	0.000
121	A	157	THR	0	0.038	0.009	26.386	-0.316	-0.316	0.000	0.000	0.000	0.000
122	A	158	GLN	0	-0.025	-0.013	23.669	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.947	-0.973	28.205	9.715	9.715	0.000	0.000	0.000	0.000
124	A	160	ILE	0	-0.047	-0.017	30.366	-0.306	-0.306	0.000	0.000	0.000	0.000
125	A	161	ASN	0	-0.052	-0.028	30.547	-0.410	-0.410	0.000	0.000	0.000	0.000
126	A	162	ASN	0	-0.018	-0.009	33.366	0.060	0.060	0.000	0.000	0.000	0.000
127	A	163	GLN	0	-0.019	-0.001	28.424	0.212	0.212	0.000	0.000	0.000	0.000
128	A	164	ASP	-1	-0.918	-0.958	29.726	9.649	9.649	0.000	0.000	0.000	0.000
129	A	165	ALA	0	-0.028	-0.021	24.235	0.108	0.108	0.000	0.000	0.000	0.000
130	A	166	VAL	0	0.011	0.011	24.866	0.153	0.153	0.000	0.000	0.000	0.000
131	A	167	SER	0	-0.023	-0.006	20.714	0.265	0.265	0.000	0.000	0.000	0.000
132	A	168	ASP	-1	-0.852	-0.930	19.121	13.226	13.226	0.000	0.000	0.000	0.000
133	A	169	THR	0	-0.039	-0.037	14.008	0.924	0.924	0.000	0.000	0.000	0.000
134	A	170	THR	0	-0.011	0.001	14.691	1.008	1.008	0.000	0.000	0.000	0.000
135	A	171	PRO	0	-0.043	-0.001	14.630	-0.371	-0.371	0.000	0.000	0.000	0.000
136	A	172	PHE	0	0.019	-0.009	16.779	-0.463	-0.463	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.000	-0.004	18.588	-0.449	-0.449	0.000	0.000	0.000	0.000
138	A	174	PHE	0	-0.009	-0.004	15.697	0.904	0.904	0.000	0.000	0.000	0.000
139	A	175	SER	0	0.003	0.019	15.365	-0.206	-0.206	0.000	0.000	0.000	0.000
140	A	176	SER	0	0.023	0.021	15.843	-0.659	-0.659	0.000	0.000	0.000	0.000
141	A	177	LYS	1	0.970	0.953	18.396	-11.816	-11.816	0.000	0.000	0.000	0.000
142	A	178	HIS	0	0.009	0.015	16.378	-0.198	-0.198	0.000	0.000	0.000	0.000
143	A	179	ALA	0	0.019	0.019	13.380	0.669	0.669	0.000	0.000	0.000	0.000
144	A	180	THR	0	0.009	0.010	10.317	-1.250	-1.250	0.000	0.000	0.000	0.000
145	A	181	ILE	0	-0.011	0.002	9.290	1.196	1.196	0.000	0.000	0.000	0.000
146	A	182	GLU	-1	-0.865	-0.926	7.078	25.146	25.146	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.947	0.948	9.189	-17.435	-17.435	0.000	0.000	0.000	0.000
148	A	184	ASN	0	0.026	0.012	6.599	-1.935	-1.935	0.000	0.000	0.000	0.000
149	A	185	GLU	-1	-0.778	-0.878	5.516	29.059	29.059	0.000	0.000	0.000	0.000
150	A	186	ILE	0	0.013	0.019	7.720	-1.162	-1.162	0.000	0.000	0.000	0.000
151	A	187	SER	0	-0.031	-0.012	9.889	-0.845	-0.845	0.000	0.000	0.000	0.000
152	A	188	ILE	0	0.045	0.022	5.927	-1.281	-1.281	0.000	0.000	0.000	0.000
153	A	189	LEU	0	0.027	0.019	10.206	-1.441	-1.441	0.000	0.000	0.000	0.000
154	A	190	GLN	0	-0.009	-0.024	12.208	-1.813	-1.813	0.000	0.000	0.000	0.000
155	A	191	ASN	0	-0.015	-0.013	13.313	-2.392	-2.392	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.028	0.024	11.891	-0.835	-0.835	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.849	0.919	14.876	-16.010	-16.010	0.000	0.000	0.000	0.000
158	A	194	LYS	1	0.908	0.968	17.822	-16.265	-16.265	0.000	0.000	0.000	0.000
159	A	195	TRP	0	0.056	0.037	17.481	-0.451	-0.451	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.047	0.031	18.661	-0.639	-0.639	0.000	0.000	0.000	0.000
161	A	197	ASN	0	-0.019	-0.026	20.337	-1.058	-1.058	0.000	0.000	0.000	0.000
162	A	198	GLN	0	0.011	0.028	22.710	-0.177	-0.177	0.000	0.000	0.000	0.000
163	A	199	TYR	0	-0.006	0.013	21.837	-0.418	-0.418	0.000	0.000	0.000	0.000
164	A	200	PHE	0	0.054	0.002	21.872	-0.417	-0.417	0.000	0.000	0.000	0.000
165	A	201	SER	0	-0.040	-0.015	26.019	-0.509	-0.509	0.000	0.000	0.000	0.000
166	A	202	SER	0	-0.096	-0.062	26.744	-0.378	-0.378	0.000	0.000	0.000	0.000
167	A	203	TYR	0	0.004	-0.003	26.004	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	204	SER	0	-0.058	-0.018	28.729	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	205	VAL	0	0.020	0.007	24.448	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	206	ILE	0	-0.031	-0.008	27.157	0.108	0.108	0.000	0.000	0.000	0.000
171	A	207	SER	0	0.059	0.019	29.538	-0.229	-0.229	0.000	0.000	0.000	0.000
172	A	208	SER	0	-0.009	-0.034	31.577	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	209	ASP	-1	-0.862	-0.911	30.855	9.749	9.749	0.000	0.000	0.000	0.000
174	A	210	MET	0	-0.059	-0.005	26.910	0.113	0.113	0.000	0.000	0.000	0.000
175	A	211	TYR	0	-0.049	-0.026	32.190	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	212	THR	0	-0.009	0.004	35.271	-0.130	-0.130	0.000	0.000	0.000	0.000
177	A	213	ALA	0	-0.012	0.002	39.059	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	214	LEU	0	0.058	0.008	41.746	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	215	ASN	0	-0.044	-0.014	43.892	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	216	LYS	1	0.921	0.956	43.792	-6.910	-6.910	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.050	0.029	43.793	0.029	0.029	0.000	0.000	0.000	0.000
182	A	218	GLN	0	-0.018	-0.006	44.831	0.027	0.027	0.000	0.000	0.000	0.000
183	A	219	ALA	0	-0.051	-0.021	46.313	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	220	GLN	0	-0.049	-0.010	40.946	0.160	0.160	0.000	0.000	0.000	0.000
185	A	221	LYS	1	0.959	0.966	42.571	-7.084	-7.084	0.000	0.000	0.000	0.000
186	A	222	GLY	0	0.030	0.008	41.325	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	223	ASP	-1	-0.906	-0.927	34.970	8.662	8.662	0.000	0.000	0.000	0.000
188	A	224	PHE	0	-0.043	-0.007	36.922	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	225	ASP	-1	-0.772	-0.869	31.957	9.430	9.430	0.000	0.000	0.000	0.000
190	A	226	VAL	0	0.013	-0.002	35.326	-0.197	-0.197	0.000	0.000	0.000	0.000
191	A	227	VAL	0	-0.017	0.007	33.255	0.198	0.198	0.000	0.000	0.000	0.000
192	A	228	ALA	0	-0.023	-0.010	35.852	-0.215	-0.215	0.000	0.000	0.000	0.000
193	A	229	LYS	1	0.811	0.911	37.229	-7.008	-7.008	0.000	0.000	0.000	0.000
194	A	230	ILE	0	-0.028	-0.012	37.264	-0.192	-0.192	0.000	0.000	0.000	0.000
195	A	231	LEU	0	0.007	-0.002	40.588	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	232	GLN	0	0.017	0.003	44.081	-0.162	-0.162	0.000	0.000	0.000	0.000
197	A	233	VAL	0	-0.019	0.002	40.687	0.084	0.084	0.000	0.000	0.000	0.000
198	A	234	HIS	0	-0.007	-0.001	43.881	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.887	-0.954	45.515	6.685	6.685	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.045	-0.014	46.538	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	237	ASP	-1	-0.806	-0.912	46.543	6.355	6.355	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.918	-0.966	46.295	6.251	6.251	0.000	0.000	0.000	0.000
203	A	239	TYR	0	-0.017	-0.018	42.270	0.213	0.213	0.000	0.000	0.000	0.000
204	A	240	THR	0	-0.100	-0.042	41.565	0.222	0.222	0.000	0.000	0.000	0.000
205	A	241	ASN	0	0.040	0.018	39.833	-0.240	-0.240	0.000	0.000	0.000	0.000
206	A	242	GLU	-1	-0.871	-0.938	43.207	6.359	6.359	0.000	0.000	0.000	0.000
207	A	243	LEU	0	-0.040	-0.018	38.112	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	244	LYS	1	0.860	0.947	42.842	-6.220	-6.220	0.000	0.000	0.000	0.000
209	A	245	LEU	0	-0.015	-0.025	39.722	0.109	0.109	0.000	0.000	0.000	0.000
210	A	246	LYS	1	0.906	0.951	42.253	-6.588	-6.588	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.713	-0.850	40.594	7.426	7.426	0.000	0.000	0.000	0.000
212	A	248	ALA	0	0.011	-0.010	41.324	-0.162	-0.162	0.000	0.000	0.000	0.000
213	A	249	SER	0	-0.109	-0.063	43.048	-0.186	-0.186	0.000	0.000	0.000	0.000
214	A	250	GLY	0	0.008	0.003	45.361	-0.159	-0.159	0.000	0.000	0.000	0.000
215	A	251	GLN	0	-0.058	-0.029	46.441	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	252	VAL	0	0.027	0.014	46.063	0.137	0.137	0.000	0.000	0.000	0.000
217	A	253	PHE	0	-0.028	-0.017	44.255	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	254	TYR	0	0.021	0.008	45.282	0.057	0.057	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.024	-0.013	40.076	0.087	0.087	0.000	0.000	0.000	0.000
220	A	256	LEU	0	0.046	0.033	42.780	0.000	0.000	0.000	0.000	0.000	0.000
221	A	257	SER	0	-0.001	0.003	37.700	0.258	0.258	0.000	0.000	0.000	0.000
222	A	258	LEU	0	0.003	-0.008	37.384	-0.095	-0.095	0.000	0.000	0.000	0.000
223	A	259	LYS	1	0.884	0.955	37.550	-6.618	-6.618	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.005	-0.001	34.346	0.153	0.153	0.000	0.000	0.000	0.000
225	A	261	LYS	1	0.864	0.953	32.436	-8.590	-8.590	0.000	0.000	0.000	0.000
226	A	262	PHE	0	-0.037	-0.022	31.309	0.355	0.355	0.000	0.000	0.000	0.000
227	A	263	PRO	0	0.042	0.026	32.145	-0.204	-0.204	0.000	0.000	0.000	0.000
228	A	264	HIS	0	-0.024	-0.017	30.175	-0.241	-0.241	0.000	0.000	0.000	0.000
229	A	265	VAL	0	-0.015	0.006	33.313	0.007	0.007	0.000	0.000	0.000	0.000
230	A	266	ARG	1	0.950	0.976	35.357	-8.199	-8.199	0.000	0.000	0.000	0.000
231	A	267	THR	0	0.043	0.004	38.185	0.087	0.087	0.000	0.000	0.000	0.000
232	A	268	GLY	0	-0.025	-0.013	40.550	0.009	0.009	0.000	0.000	0.000	0.000
233	A	269	GLU	-1	-0.831	-0.916	33.116	8.935	8.935	0.000	0.000	0.000	0.000
234	A	270	VAL	0	-0.051	-0.014	34.167	-0.133	-0.133	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.020	-0.016	32.838	0.269	0.269	0.000	0.000	0.000	0.000
236	A	272	ARG	1	0.794	0.860	28.715	-10.140	-10.140	0.000	0.000	0.000	0.000
237	A	273	ILE	0	-0.031	-0.010	31.936	0.190	0.190	0.000	0.000	0.000	0.000
238	A	274	ARG	1	0.891	0.930	26.670	-10.508	-10.508	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.037	-0.037	31.821	0.020	0.020	0.000	0.000	0.000	0.000
240	A	276	ALA	0	0.038	0.041	34.553	-0.104	-0.104	0.000	0.000	0.000	0.000
241	A	277	THR	0	0.031	0.013	38.234	0.027	0.027	0.000	0.000	0.000	0.000
242	A	278	TYR	0	-0.001	0.006	41.563	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	279	ASP	-1	-0.860	-0.940	44.965	6.347	6.347	0.000	0.000	0.000	0.000
244	A	280	GLU	-1	-0.949	-0.987	47.500	6.180	6.180	0.000	0.000	0.000	0.000
245	A	281	THR	0	-0.083	-0.032	50.443	-0.193	-0.193	0.000	0.000	0.000	0.000
246	A	282	SER	0	0.009	0.021	50.238	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	283	THR	0	-0.018	-0.016	52.690	0.014	0.014	0.000	0.000	0.000	0.000
248	A	284	GLN	0	-0.043	-0.025	55.628	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	285	LYS	1	0.800	0.895	50.297	-6.070	-6.070	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.969	1.009	48.454	-6.033	-6.033	0.000	0.000	0.000	0.000
251	A	287	VAL	0	0.057	0.020	45.759	0.084	0.084	0.000	0.000	0.000	0.000
252	A	288	LEU	0	-0.032	-0.008	40.479	0.023	0.023	0.000	0.000	0.000	0.000
253	A	289	ILE	0	0.034	0.008	41.588	0.037	0.037	0.000	0.000	0.000	0.000
254	A	290	LEU	0	-0.027	-0.013	36.472	0.205	0.205	0.000	0.000	0.000	0.000
255	A	291	SER	0	0.050	0.024	36.035	-0.193	-0.193	0.000	0.000	0.000	0.000
256	A	292	HIS	0	-0.011	-0.031	33.751	0.070	0.070	0.000	0.000	0.000	0.000
257	A	293	TYR	0	0.019	0.007	30.887	0.216	0.216	0.000	0.000	0.000	0.000
258	A	294	SER	0	-0.020	-0.023	30.720	0.327	0.327	0.000	0.000	0.000	0.000
259	A	295	ASN	0	-0.034	-0.050	27.177	-0.219	-0.219	0.000	0.000	0.000	0.000
260	A	296	ILE	0	0.014	0.037	31.173	-0.087	-0.087	0.000	0.000	0.000	0.000
261	A	297	ILE	0	-0.021	-0.004	26.465	0.130	0.130	0.000	0.000	0.000	0.000
262	A	298	THR	0	0.011	0.014	28.566	-0.161	-0.161	0.000	0.000	0.000	0.000
263	A	299	PHE	0	0.023	-0.015	27.416	0.455	0.455	0.000	0.000	0.000	0.000
264	A	300	ILE	0	0.010	0.031	22.815	-0.200	-0.200	0.000	0.000	0.000	0.000
265	A	301	GLN	0	-0.003	-0.012	26.695	-0.310	-0.310	0.000	0.000	0.000	0.000
266	A	302	SER	0	-0.039	-0.008	25.203	-0.296	-0.296	0.000	0.000	0.000	0.000
267	A	303	SER	0	-0.029	-0.010	28.272	-0.114	-0.114	0.000	0.000	0.000	0.000
268	A	304	LYS	1	0.980	0.987	29.207	-9.539	-9.539	0.000	0.000	0.000	0.000
269	A	305	LEU	0	0.027	0.015	31.327	-0.321	-0.321	0.000	0.000	0.000	0.000
270	A	306	ALA	0	0.026	0.012	32.006	-0.306	-0.306	0.000	0.000	0.000	0.000
271	A	307	LYS	1	0.959	0.976	33.419	-9.148	-9.148	0.000	0.000	0.000	0.000
272	A	308	GLU	-1	-0.987	-1.003	35.169	8.180	8.180	0.000	0.000	0.000	0.000
273	A	309	LEU	0	0.041	-0.003	36.094	-0.275	-0.275	0.000	0.000	0.000	0.000
274	A	310	ARG	1	0.868	0.953	32.361	-8.938	-8.938	0.000	0.000	0.000	0.000
275	A	311	ALA	0	-0.021	-0.004	39.374	-0.193	-0.193	0.000	0.000	0.000	0.000
276	A	312	LYS	1	0.922	0.957	39.929	-7.786	-7.786	0.000	0.000	0.000	0.000
277	A	313	ILE	0	-0.006	0.033	40.611	-0.143	-0.143	0.000	0.000	0.000	0.000
278	A	314	GLN	0	0.027	0.016	44.005	0.172	0.172	0.000	0.000	0.000	0.000
279	A	315	ASP	-1	-0.792	-0.910	46.794	6.266	6.266	0.000	0.000	0.000	0.000
280	A	316	ASP	-1	-0.892	-0.966	48.845	6.047	6.047	0.000	0.000	0.000	0.000
281	A	317	HIS	0	0.001	0.020	51.952	-0.160	-0.160	0.000	0.000	0.000	0.000
282	A	318	SER	0	-0.005	-0.008	53.605	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	319	VAL	0	0.003	-0.004	51.439	-0.097	-0.097	0.000	0.000	0.000	0.000
284	A	320	GLU	-1	-0.750	-0.878	52.044	5.831	5.831	0.000	0.000	0.000	0.000
285	A	321	VAL	0	-0.014	-0.001	56.099	-0.115	-0.115	0.000	0.000	0.000	0.000
286	A	322	ALA	0	-0.044	-0.010	58.154	-0.112	-0.112	0.000	0.000	0.000	0.000
287	A	323	SER	0	-0.068	-0.046	57.373	-0.072	-0.072	0.000	0.000	0.000	0.000
288	A	324	LEU	0	0.032	0.003	59.411	-0.076	-0.076	0.000	0.000	0.000	0.000
289	A	325	LYS	1	0.923	0.972	61.773	-4.885	-4.885	0.000	0.000	0.000	0.000
290	A	326	LYS	1	0.934	0.974	60.490	-5.169	-5.169	0.000	0.000	0.000	0.000
291	A	327	ASN	0	0.043	0.020	63.856	0.039	0.039	0.000	0.000	0.000	0.000
292	A	328	VAL	0	0.031	0.016	60.676	0.013	0.013	0.000	0.000	0.000	0.000
293	A	329	SER	0	0.018	0.018	57.683	0.044	0.044	0.000	0.000	0.000	0.000
294	A	330	LEU	0	0.045	0.017	55.057	0.025	0.025	0.000	0.000	0.000	0.000
295	A	331	ASN	0	-0.016	-0.015	52.586	0.245	0.245	0.000	0.000	0.000	0.000
296	A	332	ALA	0	0.047	0.036	51.207	-0.104	-0.104	0.000	0.000	0.000	0.000
297	A	333	VAL	0	0.004	-0.004	52.896	0.064	0.064	0.000	0.000	0.000	0.000
298	A	334	VAL	0	0.012	0.016	50.542	-0.082	-0.082	0.000	0.000	0.000	0.000
299	A	335	LEU	0	0.008	-0.007	53.971	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	336	THR	0	-0.055	-0.038	55.116	-0.077	-0.077	0.000	0.000	0.000	0.000
301	A	337	GLU	-1	-0.932	-0.957	52.560	5.796	5.796	0.000	0.000	0.000	0.000
302	A	338	VAL	0	-0.035	-0.011	50.844	-0.106	-0.106	0.000	0.000	0.000	0.000
303	A	339	ASP	-1	-0.884	-0.947	52.258	5.702	5.702	0.000	0.000	0.000	0.000
304	A	340	LYS	1	0.994	0.975	49.772	-5.686	-5.686	0.000	0.000	0.000	0.000
305	A	341	LYS	1	0.844	0.932	48.662	-5.435	-5.435	0.000	0.000	0.000	0.000
306	A	342	HIS	0	-0.004	0.004	48.696	0.155	0.155	0.000	0.000	0.000	0.000
307	A	343	ALA	0	-0.011	-0.007	46.292	0.054	0.054	0.000	0.000	0.000	0.000
308	A	344	ALA	0	-0.016	-0.013	42.357	0.102	0.102	0.000	0.000	0.000	0.000
309	A	345	LEU	0	-0.024	0.002	42.945	0.132	0.132	0.000	0.000	0.000	0.000
310	A	346	PRO	0	0.006	0.002	42.304	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	347	SER	0	-0.006	-0.009	44.212	-0.100	-0.100	0.000	0.000	0.000	0.000
312	A	348	THR	0	-0.034	-0.011	45.711	0.110	0.110	0.000	0.000	0.000	0.000
313	A	349	SER	0	0.037	0.026	47.810	-0.139	-0.139	0.000	0.000	0.000	0.000
314	A	350	LEU	0	0.031	0.003	49.418	-0.068	-0.068	0.000	0.000	0.000	0.000
315	A	351	GLN	0	0.003	-0.001	50.469	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	352	ASP	-1	-0.838	-0.930	47.683	6.244	6.244	0.000	0.000	0.000	0.000
317	A	353	LEU	0	-0.012	-0.022	50.876	-0.073	-0.073	0.000	0.000	0.000	0.000
318	A	354	PHE	0	-0.044	-0.029	53.440	-0.127	-0.127	0.000	0.000	0.000	0.000
319	A	355	HIS	0	-0.044	0.034	53.865	-0.097	-0.097	0.000	0.000	0.000	0.000
320	A	356	HIS	0	0.042	0.028	50.250	-0.045	-0.045	0.000	0.000	0.000	0.000
321	A	357	ALA	0	0.022	0.023	52.316	0.042	0.042	0.000	0.000	0.000	0.000
322	A	358	ASP	-1	-0.881	-0.932	53.639	5.243	5.243	0.000	0.000	0.000	0.000
323	A	359	SER	0	-0.096	-0.050	52.624	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	360	ASP	-1	-0.865	-0.950	47.016	6.450	6.450	0.000	0.000	0.000	0.000
325	A	361	LYS	1	0.963	0.968	45.298	-6.527	-6.527	0.000	0.000	0.000	0.000
326	A	362	GLU	-1	-0.951	-0.960	44.110	6.728	6.728	0.000	0.000	0.000	0.000
327	A	363	LEU	0	-0.069	-0.038	47.464	-0.051	-0.051	0.000	0.000	0.000	0.000
328	A	364	GLN	0	-0.053	-0.023	50.180	-0.037	-0.037	0.000	0.000	0.000	0.000
329	A	365	ALA	0	-0.031	-0.001	49.344	-0.088	-0.088	0.000	0.000	0.000	0.000
330	A	366	GLN	0	-0.032	-0.011	47.452	-0.113	-0.113	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.857	-0.922	51.450	5.527	5.527	0.000	0.000	0.000	0.000
332	A	368	THR	0	-0.055	-0.037	52.311	-0.126	-0.126	0.000	0.000	0.000	0.000
333	A	369	PHE	0	0.005	0.008	49.781	0.109	0.109	0.000	0.000	0.000	0.000
334	A	370	ARG	1	0.809	0.905	46.583	-6.448	-6.448	0.000	0.000	0.000	0.000
335	A	371	THR	0	-0.017	-0.004	49.679	0.055	0.055	0.000	0.000	0.000	0.000
336	A	372	GLN	0	0.015	-0.016	48.319	0.010	0.010	0.000	0.000	0.000	0.000
337	A	373	PHE	0	0.021	0.025	51.990	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	374	TYR	0	0.039	0.007	54.932	-0.063	-0.063	0.000	0.000	0.000	0.000
339	A	375	VAL	0	-0.028	-0.017	57.803	-0.041	-0.041	0.000	0.000	0.000	0.000
340	A	376	THR	0	-0.029	-0.015	61.393	-0.045	-0.045	0.000	0.000	0.000	0.000
341	A	377	LYS	1	0.964	0.973	63.631	-4.442	-4.442	0.000	0.000	0.000	0.000
342	A	378	ILE	0	-0.012	0.004	66.084	0.044	0.044	0.000	0.000	0.000	0.000
343	A	379	GLU	-1	-0.939	-0.949	68.239	4.314	4.314	0.000	0.000	0.000	0.000
344	A	380	PRO	0	0.023	-0.009	70.371	0.037	0.037	0.000	0.000	0.000	0.000
345	A	381	SER	0	0.029	0.011	73.024	0.027	0.027	0.000	0.000	0.000	0.000
346	A	382	ASP	-1	-0.905	-0.947	74.328	3.963	3.963	0.000	0.000	0.000	0.000
347	A	383	VAL	0	0.106	0.039	72.888	0.001	0.001	0.000	0.000	0.000	0.000
348	A	384	LYS	1	0.886	0.934	74.876	-3.849	-3.849	0.000	0.000	0.000	0.000
349	A	385	GLU	-1	-0.877	-0.943	77.022	3.889	3.889	0.000	0.000	0.000	0.000
350	A	386	TRP	0	0.003	-0.008	68.720	0.036	0.036	0.000	0.000	0.000	0.000
351	A	387	VAL	0	-0.037	-0.004	72.975	0.047	0.047	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.896	0.958	75.032	-4.135	-4.135	0.000	0.000	0.000	0.000
353	A	389	GLY	0	0.041	0.029	76.806	0.029	0.029	0.000	0.000	0.000	0.000
354	A	390	TYR	0	-0.017	-0.021	73.666	0.009	0.009	0.000	0.000	0.000	0.000
355	A	391	ASP	-1	-0.833	-0.914	77.729	3.824	3.824	0.000	0.000	0.000	0.000
356	A	392	ARG	1	0.882	0.914	71.813	-4.229	-4.229	0.000	0.000	0.000	0.000
357	A	393	LYS	1	0.936	0.965	77.067	-3.719	-3.719	0.000	0.000	0.000	0.000
358	A	394	THR	0	-0.010	0.000	79.823	-0.029	-0.029	0.000	0.000	0.000	0.000
359	A	395	LYS	1	0.908	0.962	72.934	-4.207	-4.207	0.000	0.000	0.000	0.000
360	A	396	LYS	1	0.957	0.984	76.158	-3.960	-3.960	0.000	0.000	0.000	0.000
361	A	397	SER	0	0.003	0.003	75.713	-0.027	-0.027	0.000	0.000	0.000	0.000
362	A	398	SER	0	-0.043	-0.031	78.146	-0.052	-0.052	0.000	0.000	0.000	0.000
363	A	399	SER	0	0.029	0.018	80.197	0.015	0.015	0.000	0.000	0.000	0.000
364	A	400	LEU	0	0.021	0.007	79.235	-0.046	-0.046	0.000	0.000	0.000	0.000
365	A	401	LYS	1	0.986	1.003	82.871	-3.726	-3.726	0.000	0.000	0.000	0.000
366	A	402	GLY	0	-0.021	-0.009	84.832	-0.019	-0.019	0.000	0.000	0.000	0.000
367	A	403	ALA	0	-0.050	-0.040	85.507	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	404	SER	0	0.001	0.009	86.589	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	405	GLY	0	-0.009	-0.003	83.318	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	406	LYS	1	0.988	0.979	83.766	-3.605	-3.605	0.000	0.000	0.000	0.000
371	A	407	GLY	0	-0.044	-0.009	80.510	0.008	0.008	0.000	0.000	0.000	0.000
372	A	408	ASP	-1	-0.867	-0.937	76.359	4.034	4.034	0.000	0.000	0.000	0.000
373	A	409	ASN	0	0.008	-0.006	76.001	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	410	ILE	0	-0.065	-0.021	71.861	0.053	0.053	0.000	0.000	0.000	0.000
375	A	411	PHE	0	0.046	0.002	69.034	-0.053	-0.053	0.000	0.000	0.000	0.000
376	A	412	GLN	0	-0.030	-0.027	70.275	0.000	0.000	0.000	0.000	0.000	0.000
377	A	413	VAL	0	0.020	0.024	67.327	-0.044	-0.044	0.000	0.000	0.000	0.000
378	A	414	GLN	0	-0.047	-0.042	66.724	0.072	0.072	0.000	0.000	0.000	0.000
379	A	415	PHE	0	0.015	0.009	62.320	-0.046	-0.046	0.000	0.000	0.000	0.000
380	A	416	LEU	0	0.011	0.007	63.809	0.029	0.029	0.000	0.000	0.000	0.000
381	A	417	VAL	0	-0.001	0.009	58.146	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	418	LYS	1	0.866	0.947	57.070	-5.231	-5.231	0.000	0.000	0.000	0.000
383	A	419	ASP	-1	-0.722	-0.894	51.384	5.961	5.961	0.000	0.000	0.000	0.000
384	A	420	ALA	0	0.029	0.018	49.596	-0.071	-0.071	0.000	0.000	0.000	0.000
385	A	421	SER	0	-0.005	-0.008	49.161	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	422	THR	0	-0.061	-0.033	50.769	-0.071	-0.071	0.000	0.000	0.000	0.000
387	A	423	GLN	0	-0.011	0.012	53.556	-0.077	-0.077	0.000	0.000	0.000	0.000
388	A	424	LEU	0	0.035	0.007	53.063	-0.101	-0.101	0.000	0.000	0.000	0.000
389	A	425	ASN	0	0.026	0.031	56.427	-0.130	-0.130	0.000	0.000	0.000	0.000
390	A	426	ASN	0	-0.004	-0.012	58.444	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	427	ASN	0	-0.033	-0.004	59.327	-0.140	-0.140	0.000	0.000	0.000	0.000
392	A	428	THR	0	-0.019	-0.019	60.963	0.017	0.017	0.000	0.000	0.000	0.000
393	A	429	TYR	0	-0.030	-0.056	57.388	-0.053	-0.053	0.000	0.000	0.000	0.000
394	A	430	ARG	1	0.936	0.969	61.137	-4.597	-4.597	0.000	0.000	0.000	0.000
395	A	431	VAL	0	0.019	0.032	58.761	0.043	0.043	0.000	0.000	0.000	0.000
396	A	432	LEU	0	-0.042	-0.027	61.737	-0.071	-0.071	0.000	0.000	0.000	0.000
397	A	433	LEU	0	0.025	0.019	63.049	0.079	0.079	0.000	0.000	0.000	0.000
398	A	434	TYR	0	-0.021	-0.011	65.195	-0.093	-0.093	0.000	0.000	0.000	0.000
399	A	435	THR	0	0.028	0.032	66.186	0.018	0.018	0.000	0.000	0.000	0.000
400	A	436	GLN	0	-0.031	-0.015	67.673	-0.052	-0.052	0.000	0.000	0.000	0.000
401	A	437	ASP	-1	-0.851	-0.914	66.379	4.498	4.498	0.000	0.000	0.000	0.000
402	A	438	GLY	0	-0.014	-0.001	66.073	0.049	0.049	0.000	0.000	0.000	0.000
403	A	439	LEU	0	-0.030	-0.006	61.006	0.054	0.054	0.000	0.000	0.000	0.000
404	A	440	GLY	0	0.110	0.052	61.987	-0.038	-0.038	0.000	0.000	0.000	0.000
405	A	441	ALA	0	-0.028	-0.026	62.819	-0.048	-0.048	0.000	0.000	0.000	0.000
406	A	442	ASN	0	-0.039	-0.027	60.201	-0.074	-0.074	0.000	0.000	0.000	0.000
407	A	443	PHE	0	0.054	0.037	59.445	0.029	0.029	0.000	0.000	0.000	0.000
408	A	444	PHE	0	0.069	0.019	62.844	0.049	0.049	0.000	0.000	0.000	0.000
409	A	445	ASN	0	-0.108	-0.059	61.849	-0.023	-0.023	0.000	0.000	0.000	0.000
410	A	446	VAL	0	0.014	0.019	65.652	-0.042	-0.042	0.000	0.000	0.000	0.000
411	A	447	LYS	1	0.946	0.965	69.404	-4.307	-4.307	0.000	0.000	0.000	0.000
412	A	448	ALA	0	0.015	0.010	71.001	-0.041	-0.041	0.000	0.000	0.000	0.000
413	A	449	ASP	-1	-0.811	-0.899	73.071	3.976	3.976	0.000	0.000	0.000	0.000
414	A	450	ASN	0	0.001	-0.013	76.708	0.019	0.019	0.000	0.000	0.000	0.000
415	A	451	LEU	0	0.034	0.032	74.369	-0.030	-0.030	0.000	0.000	0.000	0.000
416	A	452	HIS	0	-0.031	-0.019	78.729	-0.041	-0.041	0.000	0.000	0.000	0.000
417	A	453	LYS	1	0.883	0.947	81.995	-3.715	-3.715	0.000	0.000	0.000	0.000
418	A	454	ASN	0	0.006	-0.006	77.671	-0.033	-0.033	0.000	0.000	0.000	0.000
419	A	455	ALA	0	0.003	-0.013	79.030	0.036	0.036	0.000	0.000	0.000	0.000
420	A	456	ASP	-1	-0.858	-0.926	76.167	4.063	4.063	0.000	0.000	0.000	0.000
421	A	457	ALA	0	-0.024	-0.017	74.148	0.060	0.060	0.000	0.000	0.000	0.000
422	A	458	ARG	1	0.873	0.948	73.836	-3.894	-3.894	0.000	0.000	0.000	0.000
423	A	459	LYS	1	0.979	0.990	74.545	-3.949	-3.949	0.000	0.000	0.000	0.000
424	A	460	LYS	1	1.013	1.028	66.063	-4.614	-4.614	0.000	0.000	0.000	0.000
425	A	461	LEU	0	-0.032	-0.029	69.417	0.072	0.072	0.000	0.000	0.000	0.000
426	A	462	GLU	-1	-0.937	-0.982	70.181	4.139	4.139	0.000	0.000	0.000	0.000
427	A	463	ASP	-1	-0.867	-0.920	68.899	4.430	4.430	0.000	0.000	0.000	0.000
428	A	464	SER	0	-0.078	-0.052	65.825	0.098	0.098	0.000	0.000	0.000	0.000
429	A	465	ALA	0	-0.027	-0.012	65.818	0.071	0.071	0.000	0.000	0.000	0.000
430	A	466	GLU	-1	-0.931	-0.959	67.060	4.518	4.518	0.000	0.000	0.000	0.000
431	A	467	LEU	0	-0.026	-0.007	62.467	0.060	0.060	0.000	0.000	0.000	0.000
432	A	468	LEU	0	-0.037	-0.039	61.163	0.085	0.085	0.000	0.000	0.000	0.000
433	A	469	THR	0	-0.048	-0.020	62.100	0.040	0.040	0.000	0.000	0.000	0.000
434	A	470	LYS	1	0.849	0.970	62.105	-4.964	-4.964	0.000	0.000	0.000	0.000
435	A	471	PHE	0	0.027	-0.006	56.673	0.055	0.055	0.000	0.000	0.000	0.000
436	A	472	ASN	0	-0.030	-0.034	54.733	0.063	0.063	0.000	0.000	0.000	0.000
437	A	473	SER	0	-0.028	0.016	56.338	0.103	0.103	0.000	0.000	0.000	0.000
438	A	474	TYR	0	-0.024	-0.019	53.809	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	475	VAL	0	-0.026	-0.024	55.674	-0.035	-0.035	0.000	0.000	0.000	0.000
440	A	476	ASP	-1	-0.759	-0.847	50.347	6.160	6.160	0.000	0.000	0.000	0.000
441	A	477	ALA	0	-0.006	-0.018	52.993	-0.062	-0.062	0.000	0.000	0.000	0.000
442	A	478	VAL	0	0.015	0.013	51.733	0.108	0.108	0.000	0.000	0.000	0.000
443	A	479	VAL	0	-0.036	-0.029	54.150	-0.129	-0.129	0.000	0.000	0.000	0.000
444	A	480	GLU	-1	-0.806	-0.889	55.306	5.226	5.226	0.000	0.000	0.000	0.000
445	A	481	ARG	1	0.917	0.958	55.533	-5.455	-5.455	0.000	0.000	0.000	0.000
446	A	482	ARG	1	0.789	0.878	58.829	-4.888	-4.888	0.000	0.000	0.000	0.000
447	A	483	ASN	0	-0.039	-0.029	62.407	-0.020	-0.020	0.000	0.000	0.000	0.000
448	A	484	GLY	0	0.050	0.028	61.384	-0.052	-0.052	0.000	0.000	0.000	0.000
449	A	485	PHE	0	-0.035	0.002	62.090	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	486	TYR	0	0.020	0.005	55.531	0.047	0.047	0.000	0.000	0.000	0.000
451	A	487	LEU	0	-0.043	-0.028	60.073	-0.080	-0.080	0.000	0.000	0.000	0.000
452	A	488	ILE	0	0.022	0.024	58.464	0.091	0.091	0.000	0.000	0.000	0.000
453	A	489	LYS	1	0.841	0.904	55.850	-5.528	-5.528	0.000	0.000	0.000	0.000
454	A	490	ASP	-1	-0.861	-0.930	55.614	5.498	5.498	0.000	0.000	0.000	0.000
455	A	491	THR	0	0.016	0.002	55.721	0.129	0.129	0.000	0.000	0.000	0.000
456	A	492	LYS	1	0.919	0.968	57.393	-5.382	-5.382	0.000	0.000	0.000	0.000
457	A	493	LEU	0	0.042	0.017	58.085	0.091	0.091	0.000	0.000	0.000	0.000
458	A	494	ILE	0	-0.016	0.010	54.878	-0.055	-0.055	0.000	0.000	0.000	0.000
459	A	495	TYR	0	-0.046	-0.006	55.587	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLU)