FMO DATABASE

FMODB ID: 98Q32

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9385074.011671
FMO2-HF: Nuclear repulsion	9197863.020029
FMO2-HF: Total energy	-187210.991642
FMO2-MP2: Total energy	-187765.362439

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.
-27.392	-26.035	21.149	-10.567	-11.938	0.084

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 : -0.933 / q_NPA : -0.964

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	-0.016	0.005	3.841	-2.772	-0.670	-0.029	-1.193	-0.880	0.003
4	A	45	VAL	0	-0.013	-0.013	7.234	1.377	1.377	0.000	0.000	0.000	0.000
5	A	46	LEU	0	0.014	0.007	9.227	-0.858	-0.858	0.000	0.000	0.000	0.000
6	A	47	THR	0	-0.016	-0.012	10.880	-0.825	-0.825	0.000	0.000	0.000	0.000
7	A	48	ILE	0	-0.013	-0.011	14.386	-0.123	-0.123	0.000	0.000	0.000	0.000
8	A	49	ALA	0	0.047	0.030	17.045	-0.436	-0.436	0.000	0.000	0.000	0.000
9	A	50	ARG	1	0.796	0.880	20.561	-13.650	-13.650	0.000	0.000	0.000	0.000
10	A	51	LEU	0	-0.006	0.010	23.326	-0.216	-0.216	0.000	0.000	0.000	0.000
11	A	52	SER	0	-0.007	-0.014	26.563	-0.349	-0.349	0.000	0.000	0.000	0.000
12	A	53	ASP	-1	-0.767	-0.868	24.805	12.703	12.703	0.000	0.000	0.000	0.000
13	A	54	ALA	0	-0.045	-0.013	24.183	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	55	ASP	-1	-0.847	-0.906	26.219	10.335	10.335	0.000	0.000	0.000	0.000
15	A	56	ASN	0	-0.024	-0.030	28.012	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	57	LEU	0	0.004	-0.001	22.161	0.356	0.356	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.790	-0.872	24.873	11.324	11.324	0.000	0.000	0.000	0.000
18	A	59	PRO	0	0.021	-0.005	24.607	-0.323	-0.323	0.000	0.000	0.000	0.000
19	A	60	HIS	0	0.010	0.014	27.041	-0.496	-0.496	0.000	0.000	0.000	0.000
20	A	61	PHE	0	-0.036	-0.021	30.250	-0.440	-0.440	0.000	0.000	0.000	0.000
21	A	62	ILE	0	-0.076	-0.008	25.320	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	63	THR	0	0.006	0.007	29.647	0.002	0.002	0.000	0.000	0.000	0.000
23	A	64	ASN	0	-0.043	-0.034	28.468	0.131	0.131	0.000	0.000	0.000	0.000
24	A	65	ILE	0	0.069	0.027	25.108	0.299	0.299	0.000	0.000	0.000	0.000
25	A	66	PRO	0	0.029	0.015	24.459	0.569	0.569	0.000	0.000	0.000	0.000
26	A	67	SER	0	0.062	0.013	23.536	0.681	0.681	0.000	0.000	0.000	0.000
27	A	68	ALA	0	0.000	0.017	23.245	0.536	0.536	0.000	0.000	0.000	0.000
28	A	69	SER	0	0.043	0.007	20.325	0.716	0.716	0.000	0.000	0.000	0.000
29	A	70	VAL	0	-0.010	0.021	18.778	1.043	1.043	0.000	0.000	0.000	0.000
30	A	71	VAL	0	0.030	0.003	17.797	1.037	1.037	0.000	0.000	0.000	0.000
31	A	72	TYR	0	-0.022	-0.008	18.648	1.041	1.041	0.000	0.000	0.000	0.000
32	A	73	HIS	1	0.838	0.916	16.128	-16.931	-16.931	0.000	0.000	0.000	0.000
33	A	74	LYS	1	0.756	0.882	13.771	-16.810	-16.810	0.000	0.000	0.000	0.000
34	A	75	VAL	0	0.019	0.017	14.417	0.979	0.979	0.000	0.000	0.000	0.000
35	A	76	TYR	0	0.008	-0.003	16.781	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.738	-0.819	15.189	21.649	21.649	0.000	0.000	0.000	0.000
37	A	78	ASN	0	0.023	-0.008	19.162	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	79	LEU	0	0.032	0.016	21.503	0.528	0.528	0.000	0.000	0.000	0.000
39	A	80	VAL	0	0.007	0.009	23.396	0.170	0.170	0.000	0.000	0.000	0.000
40	A	81	GLN	0	-0.012	-0.025	17.447	0.469	0.469	0.000	0.000	0.000	0.000
41	A	82	ARG	1	0.859	0.937	22.726	-11.650	-11.650	0.000	0.000	0.000	0.000
42	A	83	ASP	-1	-0.791	-0.903	21.455	14.060	14.060	0.000	0.000	0.000	0.000
43	A	84	LYS	1	0.892	0.945	17.980	-17.444	-17.444	0.000	0.000	0.000	0.000
44	A	85	ASN	0	-0.069	-0.036	23.220	-0.579	-0.579	0.000	0.000	0.000	0.000
45	A	86	MET	0	-0.033	-0.002	25.713	-0.283	-0.283	0.000	0.000	0.000	0.000
46	A	87	ASP	-1	-0.803	-0.874	26.268	11.207	11.207	0.000	0.000	0.000	0.000
47	A	88	PHE	0	-0.034	-0.026	25.457	0.543	0.543	0.000	0.000	0.000	0.000
48	A	89	LYS	1	0.831	0.906	21.951	-12.899	-12.899	0.000	0.000	0.000	0.000
49	A	90	PRO	0	0.032	0.014	21.122	0.044	0.044	0.000	0.000	0.000	0.000
50	A	91	MET	0	-0.021	0.017	16.850	0.459	0.459	0.000	0.000	0.000	0.000
51	A	92	LEU	0	-0.005	0.024	18.491	0.193	0.193	0.000	0.000	0.000	0.000
52	A	93	ALA	0	-0.044	-0.014	20.919	-0.412	-0.412	0.000	0.000	0.000	0.000
53	A	94	LYS	1	0.846	0.934	22.624	-12.834	-12.834	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.876	-0.962	23.797	11.744	11.744	0.000	0.000	0.000	0.000
55	A	96	TRP	0	-0.008	-0.009	25.232	0.106	0.106	0.000	0.000	0.000	0.000
56	A	97	LYS	1	0.858	0.947	30.341	-9.204	-9.204	0.000	0.000	0.000	0.000
57	A	98	GLN	0	0.026	0.023	34.041	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	99	ILE	0	-0.066	-0.040	36.966	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.867	-0.939	39.858	7.399	7.399	0.000	0.000	0.000	0.000
60	A	101	ASP	-1	-0.829	-0.908	41.894	7.442	7.442	0.000	0.000	0.000	0.000
61	A	102	LEU	0	-0.039	-0.016	41.411	0.127	0.127	0.000	0.000	0.000	0.000
62	A	103	ASN	0	0.011	0.013	39.294	0.101	0.101	0.000	0.000	0.000	0.000
63	A	104	TRP	0	0.043	0.030	32.878	0.257	0.257	0.000	0.000	0.000	0.000
64	A	105	GLU	-1	-0.803	-0.905	32.917	9.430	9.430	0.000	0.000	0.000	0.000
65	A	106	PHE	0	0.006	-0.014	27.920	0.188	0.188	0.000	0.000	0.000	0.000
66	A	107	LYS	1	0.854	0.934	27.808	-10.384	-10.384	0.000	0.000	0.000	0.000
67	A	108	LEU	0	-0.005	-0.011	24.442	0.441	0.441	0.000	0.000	0.000	0.000
68	A	109	GLN	0	-0.023	-0.016	18.393	-0.394	-0.394	0.000	0.000	0.000	0.000
69	A	110	GLN	0	-0.007	-0.005	21.305	-0.270	-0.270	0.000	0.000	0.000	0.000
70	A	111	GLY	0	0.002	-0.002	18.577	0.667	0.667	0.000	0.000	0.000	0.000
71	A	112	VAL	0	0.001	0.008	16.824	1.217	1.217	0.000	0.000	0.000	0.000
72	A	113	THR	0	-0.031	-0.016	16.782	-1.256	-1.256	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.014	0.007	16.786	1.070	1.070	0.000	0.000	0.000	0.000
74	A	115	GLN	0	-0.001	-0.011	14.538	-1.003	-1.003	0.000	0.000	0.000	0.000
75	A	116	ASP	-1	-0.802	-0.866	17.077	14.232	14.232	0.000	0.000	0.000	0.000
76	A	117	GLY	0	-0.028	-0.025	19.208	-0.752	-0.752	0.000	0.000	0.000	0.000
77	A	118	ALA	0	-0.024	0.003	20.390	-0.382	-0.382	0.000	0.000	0.000	0.000
78	A	119	PRO	0	0.027	0.010	21.420	0.713	0.713	0.000	0.000	0.000	0.000
79	A	120	PHE	0	0.019	0.001	20.764	-0.491	-0.491	0.000	0.000	0.000	0.000
80	A	121	ASN	0	0.012	-0.005	22.577	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	122	ALA	0	0.024	0.001	25.830	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	123	GLU	-1	-0.912	-0.960	29.116	9.486	9.486	0.000	0.000	0.000	0.000
83	A	124	ALA	0	-0.013	0.002	25.577	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	125	VAL	0	-0.012	-0.004	25.986	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	126	LYS	1	0.836	0.901	28.150	-9.048	-9.048	0.000	0.000	0.000	0.000
86	A	127	LYS	1	0.857	0.907	30.077	-10.070	-10.070	0.000	0.000	0.000	0.000
87	A	128	ASN	0	0.004	0.015	27.306	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	129	PHE	0	0.003	-0.023	27.659	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	130	GLU	-1	-0.841	-0.914	32.016	8.506	8.506	0.000	0.000	0.000	0.000
90	A	131	ARG	1	0.774	0.863	30.218	-10.689	-10.689	0.000	0.000	0.000	0.000
91	A	132	VAL	0	-0.059	-0.018	32.275	-0.161	-0.161	0.000	0.000	0.000	0.000
92	A	133	LEU	0	0.012	0.010	35.068	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	134	ASP	-1	-0.792	-0.925	37.986	7.225	7.225	0.000	0.000	0.000	0.000
94	A	135	PRO	0	0.031	0.045	41.837	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	136	LYS	1	0.915	0.957	43.909	-6.740	-6.740	0.000	0.000	0.000	0.000
96	A	137	VAL	0	-0.025	-0.036	46.953	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	138	GLY	0	0.000	0.018	48.259	0.056	0.056	0.000	0.000	0.000	0.000
98	A	139	SER	0	0.000	0.010	44.340	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	140	ASN	0	-0.048	-0.028	41.839	0.196	0.196	0.000	0.000	0.000	0.000
100	A	141	ARG	1	0.911	0.961	40.431	-7.987	-7.987	0.000	0.000	0.000	0.000
101	A	142	ALA	0	0.017	-0.004	41.932	0.174	0.174	0.000	0.000	0.000	0.000
102	A	143	THR	0	0.019	0.025	36.575	0.147	0.147	0.000	0.000	0.000	0.000
103	A	144	VAL	0	0.035	0.009	33.996	-0.220	-0.220	0.000	0.000	0.000	0.000
104	A	145	TYR	0	0.060	0.005	29.947	0.021	0.021	0.000	0.000	0.000	0.000
105	A	146	SER	0	0.001	0.014	36.721	-0.158	-0.158	0.000	0.000	0.000	0.000
106	A	147	MET	0	0.009	0.029	35.592	-0.302	-0.302	0.000	0.000	0.000	0.000
107	A	148	ILE	0	-0.004	0.008	34.690	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	149	GLN	0	-0.049	-0.028	39.326	-0.232	-0.232	0.000	0.000	0.000	0.000
109	A	150	GLU	-1	-0.831	-0.916	40.073	7.667	7.667	0.000	0.000	0.000	0.000
110	A	151	ILE	0	0.018	0.026	33.365	0.131	0.131	0.000	0.000	0.000	0.000
111	A	152	LYS	1	0.844	0.907	36.532	-7.927	-7.927	0.000	0.000	0.000	0.000
112	A	153	VAL	0	0.020	0.012	32.616	0.240	0.240	0.000	0.000	0.000	0.000
113	A	154	ILE	0	-0.077	-0.033	34.206	-0.249	-0.249	0.000	0.000	0.000	0.000
114	A	155	ASP	-1	-0.802	-0.892	31.224	10.094	10.094	0.000	0.000	0.000	0.000
115	A	156	GLU	-1	-0.844	-0.913	27.088	11.845	11.845	0.000	0.000	0.000	0.000
116	A	157	TYR	0	-0.063	-0.058	23.836	0.623	0.623	0.000	0.000	0.000	0.000
117	A	158	THR	0	-0.023	-0.008	28.166	0.264	0.264	0.000	0.000	0.000	0.000
118	A	159	VAL	0	0.012	0.009	29.429	-0.256	-0.256	0.000	0.000	0.000	0.000
119	A	160	GLN	0	-0.027	-0.029	32.148	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	161	PHE	0	-0.005	0.008	30.354	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	162	ILE	0	0.002	0.011	36.034	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	163	LEU	0	0.004	-0.006	37.391	0.008	0.008	0.000	0.000	0.000	0.000
123	A	164	LYS	1	0.736	0.855	41.106	-7.743	-7.743	0.000	0.000	0.000	0.000
124	A	165	TYR	0	-0.047	-0.023	42.353	-0.201	-0.201	0.000	0.000	0.000	0.000
125	A	166	PRO	0	0.036	0.016	42.506	0.180	0.180	0.000	0.000	0.000	0.000
126	A	167	TYR	0	-0.021	-0.040	36.089	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	168	SER	0	0.051	0.009	38.012	0.220	0.220	0.000	0.000	0.000	0.000
128	A	169	PRO	0	-0.066	-0.018	35.449	0.262	0.262	0.000	0.000	0.000	0.000
129	A	170	LEU	0	0.020	0.035	33.152	0.304	0.304	0.000	0.000	0.000	0.000
130	A	171	LEU	0	0.014	0.005	29.222	0.274	0.274	0.000	0.000	0.000	0.000
131	A	172	SER	0	-0.087	-0.057	29.097	0.408	0.408	0.000	0.000	0.000	0.000
132	A	173	ILE	0	-0.007	-0.001	29.687	0.228	0.228	0.000	0.000	0.000	0.000
133	A	174	PHE	0	0.025	0.014	27.566	0.288	0.288	0.000	0.000	0.000	0.000
134	A	175	ALA	0	-0.016	0.000	25.007	0.553	0.553	0.000	0.000	0.000	0.000
135	A	176	SER	0	-0.022	-0.012	24.808	0.624	0.624	0.000	0.000	0.000	0.000
136	A	177	ASN	0	0.055	0.012	23.864	0.853	0.853	0.000	0.000	0.000	0.000
137	A	178	GLU	-1	-0.830	-0.891	25.588	11.307	11.307	0.000	0.000	0.000	0.000
138	A	179	GLY	0	-0.041	-0.008	26.882	-0.273	-0.273	0.000	0.000	0.000	0.000
139	A	180	SER	0	-0.084	-0.055	23.105	0.632	0.632	0.000	0.000	0.000	0.000
140	A	181	ILE	0	-0.065	-0.034	22.564	-0.543	-0.543	0.000	0.000	0.000	0.000
141	A	182	LEU	0	-0.019	-0.017	22.406	0.703	0.703	0.000	0.000	0.000	0.000
142	A	183	SER	0	-0.009	-0.040	22.343	-0.312	-0.312	0.000	0.000	0.000	0.000
143	A	184	PRO	0	0.010	-0.004	24.082	-0.443	-0.443	0.000	0.000	0.000	0.000
144	A	185	LYS	1	0.870	0.944	23.550	-13.431	-13.431	0.000	0.000	0.000	0.000
145	A	186	ALA	0	0.007	0.002	24.905	-0.292	-0.292	0.000	0.000	0.000	0.000
146	A	187	ILE	0	-0.052	-0.011	26.975	-0.332	-0.332	0.000	0.000	0.000	0.000
147	A	188	ASP	-1	-0.867	-0.906	30.033	9.557	9.557	0.000	0.000	0.000	0.000
148	A	189	GLU	-1	-0.963	-0.989	28.646	10.804	10.804	0.000	0.000	0.000	0.000
149	A	190	LYS	1	0.932	0.959	30.690	-8.630	-8.630	0.000	0.000	0.000	0.000
150	A	191	GLY	0	0.016	0.000	29.419	0.222	0.222	0.000	0.000	0.000	0.000
151	A	192	LYS	1	0.918	0.954	26.275	-11.514	-11.514	0.000	0.000	0.000	0.000
152	A	193	GLY	0	0.078	0.056	28.506	0.090	0.090	0.000	0.000	0.000	0.000
153	A	194	LEU	0	0.071	0.018	25.812	0.312	0.312	0.000	0.000	0.000	0.000
154	A	195	ALA	0	-0.015	0.005	26.418	0.365	0.365	0.000	0.000	0.000	0.000
155	A	196	GLN	0	-0.027	-0.022	26.358	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	197	HIS	0	-0.032	-0.013	21.141	0.363	0.363	0.000	0.000	0.000	0.000
157	A	198	PRO	0	0.017	0.027	20.486	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	199	VAL	0	-0.026	-0.021	19.891	0.630	0.630	0.000	0.000	0.000	0.000
159	A	200	GLY	0	0.060	0.013	18.674	-0.828	-0.828	0.000	0.000	0.000	0.000
160	A	201	THR	0	-0.034	-0.048	16.774	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	202	GLY	0	-0.015	0.015	14.473	1.194	1.194	0.000	0.000	0.000	0.000
162	A	203	PRO	0	0.027	0.007	9.318	0.566	0.566	0.000	0.000	0.000	0.000
163	A	204	TYR	0	-0.027	-0.019	8.188	3.148	3.148	0.000	0.000	0.000	0.000
164	A	205	THR	0	0.038	0.012	12.190	-1.523	-1.523	0.000	0.000	0.000	0.000
165	A	206	PHE	0	0.015	0.011	14.617	0.384	0.384	0.000	0.000	0.000	0.000
166	A	207	LYS	1	0.794	0.891	13.908	-20.570	-20.570	0.000	0.000	0.000	0.000
167	A	208	SER	0	-0.006	-0.021	17.683	-0.738	-0.738	0.000	0.000	0.000	0.000
168	A	209	TRP	0	-0.088	-0.060	20.368	0.525	0.525	0.000	0.000	0.000	0.000
169	A	210	LYS	1	0.801	0.921	22.747	-13.374	-13.374	0.000	0.000	0.000	0.000
170	A	211	PRO	0	-0.001	-0.018	25.479	0.114	0.114	0.000	0.000	0.000	0.000
171	A	212	GLY	0	-0.015	-0.003	27.536	-0.321	-0.321	0.000	0.000	0.000	0.000
172	A	213	GLU	-1	-0.828	-0.907	23.989	12.303	12.303	0.000	0.000	0.000	0.000
173	A	214	GLU	-1	-0.766	-0.874	20.412	14.937	14.937	0.000	0.000	0.000	0.000
174	A	215	ILE	0	0.007	0.024	18.762	-0.221	-0.221	0.000	0.000	0.000	0.000
175	A	216	ARG	1	0.779	0.873	16.014	-16.169	-16.169	0.000	0.000	0.000	0.000
176	A	217	LEU	0	0.000	0.000	13.498	-0.576	-0.576	0.000	0.000	0.000	0.000
177	A	218	GLU	-1	-0.832	-0.913	11.089	22.924	22.924	0.000	0.000	0.000	0.000
178	A	219	LYS	1	0.800	0.902	1.765	-115.051	-119.636	16.167	-6.498	-5.084	0.081
179	A	220	ASN	0	0.007	0.003	8.797	-1.059	-1.059	0.000	0.000	0.000	0.000
180	A	221	LYS	1	0.868	0.912	6.260	-35.593	-35.593	0.000	0.000	0.000	0.000
181	A	222	ASN	0	-0.021	-0.008	8.444	1.760	1.760	0.000	0.000	0.000	0.000
182	A	223	TYR	0	-0.093	-0.040	8.665	-0.946	-0.946	0.000	0.000	0.000	0.000
183	A	224	TRP	0	-0.001	-0.020	10.216	1.859	1.859	0.000	0.000	0.000	0.000
184	A	225	GLY	0	0.030	0.028	11.265	-0.787	-0.787	0.000	0.000	0.000	0.000
185	A	226	GLU	-1	-0.926	-0.968	6.553	42.543	42.543	0.000	0.000	0.000	0.000
186	A	227	LYS	1	0.837	0.909	4.063	-39.610	-39.393	0.000	-0.056	-0.162	0.000
187	A	228	ALA	0	0.053	0.031	4.887	4.764	4.917	-0.001	-0.011	-0.140	0.000
188	A	229	LYS	1	0.864	0.925	2.044	-38.580	-35.399	3.451	-2.859	-3.774	0.018
189	A	230	VAL	0	-0.013	0.007	2.602	-4.305	-4.155	1.563	0.063	-1.775	-0.018
190	A	231	ASP	-1	-0.835	-0.943	5.098	42.629	42.674	-0.001	-0.006	-0.038	0.000
191	A	232	GLU	-1	-0.876	-0.921	6.952	18.480	18.480	0.000	0.000	0.000	0.000
192	A	233	VAL	0	-0.004	0.011	10.250	0.718	0.718	0.000	0.000	0.000	0.000
193	A	234	VAL	0	-0.002	-0.003	12.398	-1.001	-1.001	0.000	0.000	0.000	0.000
194	A	235	PHE	0	0.020	0.008	15.921	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	236	LYS	1	0.867	0.914	18.887	-13.981	-13.981	0.000	0.000	0.000	0.000
196	A	237	VAL	0	-0.023	-0.005	21.033	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	238	VAL	0	-0.005	-0.010	23.334	-0.182	-0.182	0.000	0.000	0.000	0.000
198	A	239	PRO	0	0.029	0.000	25.983	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.902	-0.915	29.315	9.171	9.171	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.802	-0.914	28.174	10.260	10.260	0.000	0.000	0.000	0.000
201	A	242	ALA	0	0.019	0.007	27.493	0.317	0.317	0.000	0.000	0.000	0.000
202	A	243	THR	0	-0.015	-0.031	26.102	0.269	0.269	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.715	0.849	23.549	-10.769	-10.769	0.000	0.000	0.000	0.000
204	A	245	ILE	0	-0.005	-0.008	22.552	0.551	0.551	0.000	0.000	0.000	0.000
205	A	246	GLY	0	0.007	0.012	23.053	0.303	0.303	0.000	0.000	0.000	0.000
206	A	247	MET	0	-0.016	-0.013	20.869	0.255	0.255	0.000	0.000	0.000	0.000
207	A	248	ILE	0	-0.034	-0.002	17.734	0.649	0.649	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.802	-0.854	18.898	11.772	11.772	0.000	0.000	0.000	0.000
209	A	250	THR	0	-0.068	-0.063	21.309	0.106	0.106	0.000	0.000	0.000	0.000
210	A	251	SER	0	-0.064	-0.029	15.941	0.409	0.409	0.000	0.000	0.000	0.000
211	A	252	GLU	-1	-0.879	-0.901	16.588	12.995	12.995	0.000	0.000	0.000	0.000
212	A	253	ALA	0	-0.038	-0.026	16.653	0.308	0.308	0.000	0.000	0.000	0.000
213	A	254	HIS	0	0.017	0.015	12.324	0.308	0.308	0.000	0.000	0.000	0.000
214	A	255	ILE	0	0.025	0.009	13.388	0.018	0.018	0.000	0.000	0.000	0.000
215	A	256	ALA	0	-0.002	0.020	16.956	-0.207	-0.207	0.000	0.000	0.000	0.000
216	A	257	GLU	-1	-0.819	-0.921	20.570	13.852	13.852	0.000	0.000	0.000	0.000
217	A	258	ASN	0	-0.027	-0.025	22.613	-0.277	-0.277	0.000	0.000	0.000	0.000
218	A	259	LEU	0	0.072	0.051	23.860	-0.293	-0.293	0.000	0.000	0.000	0.000
219	A	260	PRO	0	0.030	0.030	27.457	-0.169	-0.169	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.084	0.014	30.655	0.110	0.110	0.000	0.000	0.000	0.000
221	A	262	THR	0	-0.056	-0.026	32.627	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	263	GLU	-1	-0.874	-0.946	28.871	9.706	9.706	0.000	0.000	0.000	0.000
223	A	264	VAL	0	-0.015	0.009	28.596	0.295	0.295	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.817	-0.910	28.576	9.690	9.690	0.000	0.000	0.000	0.000
225	A	266	ARG	1	0.815	0.900	26.060	-10.696	-10.696	0.000	0.000	0.000	0.000
226	A	267	VAL	0	0.004	-0.007	23.440	0.236	0.236	0.000	0.000	0.000	0.000
227	A	268	LYS	1	0.816	0.899	25.125	-9.590	-9.590	0.000	0.000	0.000	0.000
228	A	269	ASN	0	-0.071	-0.046	26.646	0.015	0.015	0.000	0.000	0.000	0.000
229	A	270	SER	0	-0.023	-0.015	24.206	0.011	0.011	0.000	0.000	0.000	0.000
230	A	271	PRO	0	-0.018	-0.020	23.543	0.307	0.307	0.000	0.000	0.000	0.000
231	A	272	SER	0	0.021	0.003	20.143	0.424	0.424	0.000	0.000	0.000	0.000
232	A	273	MET	0	-0.068	-0.017	18.922	0.692	0.692	0.000	0.000	0.000	0.000
233	A	274	GLU	-1	-0.901	-0.953	18.408	14.810	14.810	0.000	0.000	0.000	0.000
234	A	275	LEU	0	-0.017	-0.009	20.639	0.114	0.114	0.000	0.000	0.000	0.000
235	A	276	ILE	0	-0.045	-0.017	17.890	0.182	0.182	0.000	0.000	0.000	0.000
236	A	277	GLU	-1	-0.795	-0.919	21.609	10.242	10.242	0.000	0.000	0.000	0.000
237	A	278	ASN	0	-0.062	-0.020	21.255	0.564	0.564	0.000	0.000	0.000	0.000
238	A	279	GLU	-1	-0.842	-0.911	24.734	10.159	10.159	0.000	0.000	0.000	0.000
239	A	280	GLY	0	0.033	0.012	27.648	0.298	0.298	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.056	-0.025	28.532	-0.256	-0.256	0.000	0.000	0.000	0.000
241	A	282	GLY	0	0.000	0.017	31.518	-0.359	-0.359	0.000	0.000	0.000	0.000
242	A	283	VAL	0	-0.005	0.017	33.719	0.011	0.011	0.000	0.000	0.000	0.000
243	A	284	GLU	-1	-0.748	-0.843	37.094	8.313	8.313	0.000	0.000	0.000	0.000
244	A	285	TYR	0	-0.003	-0.003	39.210	-0.100	-0.100	0.000	0.000	0.000	0.000
245	A	286	ILE	0	0.024	0.020	42.948	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	287	GLY	0	0.033	0.015	46.521	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	288	PHE	0	-0.009	-0.021	48.288	-0.110	-0.110	0.000	0.000	0.000	0.000
248	A	289	ASN	0	-0.011	-0.012	51.987	0.034	0.034	0.000	0.000	0.000	0.000
249	A	290	VAL	0	-0.024	-0.028	53.478	-0.110	-0.110	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.835	-0.927	55.979	5.283	5.283	0.000	0.000	0.000	0.000
251	A	292	LYS	1	0.703	0.868	57.295	-5.726	-5.726	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.844	0.944	59.091	-5.202	-5.202	0.000	0.000	0.000	0.000
253	A	294	PRO	0	-0.036	-0.019	60.263	0.023	0.023	0.000	0.000	0.000	0.000
254	A	295	PHE	0	0.031	-0.015	56.349	0.006	0.006	0.000	0.000	0.000	0.000
255	A	296	ASP	-1	-0.764	-0.875	57.765	5.316	5.316	0.000	0.000	0.000	0.000
256	A	297	ASN	0	-0.010	-0.003	60.205	0.010	0.010	0.000	0.000	0.000	0.000
257	A	298	PRO	0	0.032	0.003	58.005	0.059	0.059	0.000	0.000	0.000	0.000
258	A	299	LEU	0	0.034	0.016	57.981	0.082	0.082	0.000	0.000	0.000	0.000
259	A	300	VAL	0	-0.001	0.006	58.477	0.030	0.030	0.000	0.000	0.000	0.000
260	A	301	ARG	1	0.806	0.903	54.067	-5.802	-5.802	0.000	0.000	0.000	0.000
261	A	302	GLN	0	-0.014	-0.011	54.423	0.078	0.078	0.000	0.000	0.000	0.000
262	A	303	ALA	0	-0.031	-0.011	55.311	0.062	0.062	0.000	0.000	0.000	0.000
263	A	304	ILE	0	-0.002	-0.014	52.518	0.037	0.037	0.000	0.000	0.000	0.000
264	A	305	ALA	0	0.008	0.002	51.002	0.084	0.084	0.000	0.000	0.000	0.000
265	A	306	HIS	0	-0.065	-0.038	51.165	0.036	0.036	0.000	0.000	0.000	0.000
266	A	307	ALA	0	-0.020	-0.007	53.469	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	308	ILE	0	-0.014	0.003	47.299	0.012	0.012	0.000	0.000	0.000	0.000
268	A	309	GLU	-1	-0.852	-0.920	45.773	7.021	7.021	0.000	0.000	0.000	0.000
269	A	310	THR	0	0.035	0.021	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	311	LYS	1	0.868	0.923	41.397	-7.178	-7.178	0.000	0.000	0.000	0.000
271	A	312	GLY	0	-0.018	-0.020	41.545	0.137	0.137	0.000	0.000	0.000	0.000
272	A	313	ILE	0	-0.002	0.002	41.090	0.043	0.043	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.005	0.010	35.365	0.092	0.092	0.000	0.000	0.000	0.000
274	A	315	LYS	1	0.963	0.982	37.588	-7.438	-7.438	0.000	0.000	0.000	0.000
275	A	316	GLY	0	-0.038	-0.021	38.806	0.089	0.089	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.039	-0.008	39.649	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	318	TYR	0	-0.040	-0.058	35.303	0.038	0.038	0.000	0.000	0.000	0.000
278	A	319	ASN	0	-0.040	-0.011	34.156	0.081	0.081	0.000	0.000	0.000	0.000
279	A	320	ASN	0	-0.066	-0.066	33.633	0.081	0.081	0.000	0.000	0.000	0.000
280	A	321	VAL	0	0.029	0.053	29.821	0.195	0.195	0.000	0.000	0.000	0.000
281	A	322	GLY	0	-0.021	-0.022	31.717	-0.251	-0.251	0.000	0.000	0.000	0.000
282	A	323	THR	0	-0.028	-0.025	31.831	-0.066	-0.066	0.000	0.000	0.000	0.000
283	A	324	GLU	-1	-0.830	-0.901	34.438	7.463	7.463	0.000	0.000	0.000	0.000
284	A	325	ILE	0	-0.046	-0.026	36.711	0.136	0.136	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.004	-0.019	39.510	-0.317	-0.317	0.000	0.000	0.000	0.000
286	A	327	SER	0	0.011	0.006	40.766	-0.234	-0.234	0.000	0.000	0.000	0.000
287	A	328	VAL	0	0.049	0.031	41.253	0.092	0.092	0.000	0.000	0.000	0.000
288	A	329	MET	0	-0.054	-0.005	37.637	0.244	0.244	0.000	0.000	0.000	0.000
289	A	330	THR	0	0.018	0.003	33.445	-0.076	-0.076	0.000	0.000	0.000	0.000
290	A	331	PRO	0	0.011	-0.022	32.845	0.037	0.037	0.000	0.000	0.000	0.000
291	A	332	LYS	1	0.887	0.954	26.569	-11.824	-11.824	0.000	0.000	0.000	0.000
292	A	333	VAL	0	-0.013	0.008	31.182	0.246	0.246	0.000	0.000	0.000	0.000
293	A	334	PHE	0	-0.024	-0.024	33.456	-0.154	-0.154	0.000	0.000	0.000	0.000
294	A	335	GLY	0	0.064	0.008	34.912	-0.173	-0.173	0.000	0.000	0.000	0.000
295	A	336	TYR	0	-0.013	0.014	36.460	-0.234	-0.234	0.000	0.000	0.000	0.000
296	A	337	THR	0	0.022	0.020	38.472	0.007	0.007	0.000	0.000	0.000	0.000
297	A	338	LYS	1	0.928	0.967	39.199	-8.136	-8.136	0.000	0.000	0.000	0.000
298	A	339	ASP	-1	-0.935	-0.978	41.564	7.348	7.348	0.000	0.000	0.000	0.000
299	A	340	VAL	0	0.011	0.007	44.233	-0.125	-0.125	0.000	0.000	0.000	0.000
300	A	341	LYS	1	0.900	0.953	46.631	-6.068	-6.068	0.000	0.000	0.000	0.000
301	A	342	GLY	0	0.094	0.056	47.772	0.070	0.070	0.000	0.000	0.000	0.000
302	A	343	TYR	0	-0.084	-0.054	48.512	-0.185	-0.185	0.000	0.000	0.000	0.000
303	A	344	LYS	1	0.883	0.936	50.180	-5.699	-5.699	0.000	0.000	0.000	0.000
304	A	345	TYR	0	0.073	0.038	49.657	-0.120	-0.120	0.000	0.000	0.000	0.000
305	A	346	ASP	-1	-0.828	-0.898	51.531	5.538	5.538	0.000	0.000	0.000	0.000
306	A	347	ILE	0	0.081	0.029	54.912	-0.067	-0.067	0.000	0.000	0.000	0.000
307	A	348	ASN	0	-0.037	-0.008	57.359	-0.132	-0.132	0.000	0.000	0.000	0.000
308	A	349	THR	0	-0.037	-0.039	57.711	-0.112	-0.112	0.000	0.000	0.000	0.000
309	A	350	ALA	0	0.005	0.009	56.632	-0.056	-0.056	0.000	0.000	0.000	0.000
310	A	351	LYS	1	0.932	0.974	58.659	-5.269	-5.269	0.000	0.000	0.000	0.000
311	A	352	LYS	1	0.807	0.891	62.036	-4.921	-4.921	0.000	0.000	0.000	0.000
312	A	353	LEU	0	0.021	0.006	58.558	-0.061	-0.061	0.000	0.000	0.000	0.000
313	A	354	LEU	0	0.018	0.013	60.045	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	355	ALA	0	-0.009	-0.005	62.997	-0.063	-0.063	0.000	0.000	0.000	0.000
315	A	356	ASP	-1	-0.854	-0.899	65.158	4.809	4.809	0.000	0.000	0.000	0.000
316	A	357	ALA	0	-0.067	-0.028	63.403	-0.046	-0.046	0.000	0.000	0.000	0.000
317	A	358	GLY	0	-0.002	0.010	65.546	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	359	TYR	0	-0.053	-0.034	64.404	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	360	PRO	0	0.001	-0.006	65.678	0.061	0.061	0.000	0.000	0.000	0.000
320	A	361	ASN	0	-0.049	-0.026	67.374	0.007	0.007	0.000	0.000	0.000	0.000
321	A	362	GLY	0	0.025	0.032	63.529	0.028	0.028	0.000	0.000	0.000	0.000
322	A	363	PHE	0	-0.029	-0.028	58.907	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	364	LYS	1	0.902	0.952	60.728	-5.157	-5.157	0.000	0.000	0.000	0.000
324	A	365	THR	0	0.025	0.002	56.585	0.022	0.022	0.000	0.000	0.000	0.000
325	A	366	THR	0	-0.010	0.004	54.990	0.008	0.008	0.000	0.000	0.000	0.000
326	A	367	ILE	0	0.013	0.018	48.493	0.017	0.017	0.000	0.000	0.000	0.000
327	A	368	TRP	0	0.007	-0.011	50.101	0.004	0.004	0.000	0.000	0.000	0.000
328	A	369	THR	0	0.018	-0.006	44.565	0.166	0.166	0.000	0.000	0.000	0.000
329	A	370	ASN	0	0.006	0.021	40.324	-0.123	-0.123	0.000	0.000	0.000	0.000
330	A	371	ASP	-1	-0.895	-0.964	43.994	7.128	7.128	0.000	0.000	0.000	0.000
331	A	372	SER	0	0.007	-0.006	38.378	0.201	0.201	0.000	0.000	0.000	0.000
332	A	373	LYS	1	1.001	1.008	38.652	-7.728	-7.728	0.000	0.000	0.000	0.000
333	A	374	VAL	0	0.032	0.012	36.269	-0.131	-0.131	0.000	0.000	0.000	0.000
334	A	375	ARG	1	0.859	0.910	39.398	-7.940	-7.940	0.000	0.000	0.000	0.000
335	A	376	MET	0	0.004	0.010	42.013	-0.161	-0.161	0.000	0.000	0.000	0.000
336	A	377	ALA	0	0.050	0.034	42.239	-0.114	-0.114	0.000	0.000	0.000	0.000
337	A	378	LEU	0	-0.012	-0.002	41.611	-0.119	-0.119	0.000	0.000	0.000	0.000
338	A	379	VAL	0	0.000	-0.018	44.100	-0.135	-0.135	0.000	0.000	0.000	0.000
339	A	380	GLU	-1	-0.913	-0.950	47.353	6.393	6.393	0.000	0.000	0.000	0.000
340	A	381	VAL	0	-0.021	-0.004	45.417	-0.144	-0.144	0.000	0.000	0.000	0.000
341	A	382	ILE	0	-0.003	-0.002	46.552	-0.132	-0.132	0.000	0.000	0.000	0.000
342	A	383	GLN	0	-0.023	-0.023	49.625	-0.079	-0.079	0.000	0.000	0.000	0.000
343	A	384	SER	0	-0.044	-0.021	51.546	-0.182	-0.182	0.000	0.000	0.000	0.000
344	A	385	GLN	0	-0.019	-0.026	47.775	-0.099	-0.099	0.000	0.000	0.000	0.000
345	A	386	LEU	0	-0.018	-0.011	52.304	-0.107	-0.107	0.000	0.000	0.000	0.000
346	A	387	LYS	1	0.877	0.940	55.349	-5.316	-5.316	0.000	0.000	0.000	0.000
347	A	388	GLY	0	-0.006	0.010	56.750	-0.122	-0.122	0.000	0.000	0.000	0.000
348	A	389	ILE	0	-0.087	-0.074	57.218	-0.086	-0.086	0.000	0.000	0.000	0.000
349	A	390	GLY	0	-0.005	0.000	59.781	-0.068	-0.068	0.000	0.000	0.000	0.000
350	A	391	VAL	0	-0.009	0.002	57.533	-0.056	-0.056	0.000	0.000	0.000	0.000
351	A	392	ASP	-1	-0.850	-0.906	58.319	5.264	5.264	0.000	0.000	0.000	0.000
352	A	393	VAL	0	0.017	0.003	53.320	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	394	GLU	-1	-0.845	-0.905	56.065	5.436	5.436	0.000	0.000	0.000	0.000
354	A	395	ILE	0	0.034	0.007	49.977	0.043	0.043	0.000	0.000	0.000	0.000
355	A	396	LYS	1	0.823	0.919	51.978	-5.704	-5.704	0.000	0.000	0.000	0.000
356	A	397	VAL	0	0.053	0.022	46.774	0.106	0.106	0.000	0.000	0.000	0.000
357	A	398	MET	0	-0.053	-0.008	47.752	-0.148	-0.148	0.000	0.000	0.000	0.000
358	A	399	GLU	-1	-0.780	-0.886	44.418	7.225	7.225	0.000	0.000	0.000	0.000
359	A	400	TYR	0	0.025	-0.011	39.149	-0.128	-0.128	0.000	0.000	0.000	0.000
360	A	401	GLY	0	0.051	0.026	43.589	-0.023	-0.023	0.000	0.000	0.000	0.000
361	A	402	ALA	0	-0.012	-0.018	45.414	-0.112	-0.112	0.000	0.000	0.000	0.000
362	A	403	PHE	0	-0.026	-0.013	44.173	-0.131	-0.131	0.000	0.000	0.000	0.000
363	A	404	LEU	0	0.030	0.020	42.102	-0.079	-0.079	0.000	0.000	0.000	0.000
364	A	405	ALA	0	-0.005	-0.003	46.723	-0.103	-0.103	0.000	0.000	0.000	0.000
365	A	406	ALA	0	-0.028	-0.027	49.928	-0.126	-0.126	0.000	0.000	0.000	0.000
366	A	407	THR	0	-0.023	-0.022	47.348	-0.130	-0.130	0.000	0.000	0.000	0.000
367	A	408	ASN	0	0.019	0.009	49.296	0.024	0.024	0.000	0.000	0.000	0.000
368	A	409	LYS	1	0.779	0.887	50.960	-5.985	-5.985	0.000	0.000	0.000	0.000
369	A	410	SER	0	0.027	0.041	53.568	-0.122	-0.122	0.000	0.000	0.000	0.000
370	A	411	GLU	-1	-0.788	-0.883	54.587	5.681	5.681	0.000	0.000	0.000	0.000
371	A	412	HIS	0	-0.022	-0.006	51.028	-0.154	-0.154	0.000	0.000	0.000	0.000
372	A	413	ALA	0	-0.005	0.010	54.175	-0.064	-0.064	0.000	0.000	0.000	0.000
373	A	414	MET	0	0.011	0.015	51.140	0.072	0.072	0.000	0.000	0.000	0.000
374	A	415	PHE	0	-0.013	-0.015	45.732	-0.041	-0.041	0.000	0.000	0.000	0.000
375	A	416	VAL	0	0.006	0.017	42.558	0.032	0.032	0.000	0.000	0.000	0.000
376	A	417	GLY	0	0.011	-0.002	43.163	0.007	0.007	0.000	0.000	0.000	0.000
377	A	418	GLY	0	-0.013	-0.019	38.950	0.087	0.087	0.000	0.000	0.000	0.000
378	A	419	TRP	0	-0.024	-0.003	37.928	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	420	GLY	0	0.074	0.027	33.750	0.122	0.122	0.000	0.000	0.000	0.000
380	A	421	ASN	0	-0.025	-0.014	32.709	0.053	0.053	0.000	0.000	0.000	0.000
381	A	422	ALA	0	0.070	0.031	30.565	0.205	0.205	0.000	0.000	0.000	0.000
382	A	423	THR	0	0.068	0.036	29.652	0.353	0.353	0.000	0.000	0.000	0.000
383	A	424	GLY	0	0.057	0.030	30.682	0.271	0.271	0.000	0.000	0.000	0.000
384	A	425	ASP	-1	-0.850	-0.894	31.643	9.058	9.058	0.000	0.000	0.000	0.000
385	A	426	GLY	0	0.090	0.038	34.875	-0.089	-0.089	0.000	0.000	0.000	0.000
386	A	427	ASP	-1	-0.773	-0.854	38.373	7.931	7.931	0.000	0.000	0.000	0.000
387	A	428	TYR	0	0.004	0.016	35.722	-0.159	-0.159	0.000	0.000	0.000	0.000
388	A	429	ASN	0	-0.050	-0.041	37.874	-0.264	-0.264	0.000	0.000	0.000	0.000
389	A	430	GLN	0	0.005	-0.031	39.369	-0.047	-0.047	0.000	0.000	0.000	0.000
390	A	431	TYR	0	-0.026	-0.017	42.288	-0.171	-0.171	0.000	0.000	0.000	0.000
391	A	432	ASN	0	-0.049	-0.025	39.603	-0.272	-0.272	0.000	0.000	0.000	0.000
392	A	433	LEU	0	-0.032	0.001	40.845	-0.111	-0.111	0.000	0.000	0.000	0.000
393	A	434	PHE	0	0.034	-0.010	44.243	-0.156	-0.156	0.000	0.000	0.000	0.000
394	A	435	HIS	0	0.034	0.057	46.812	-0.158	-0.158	0.000	0.000	0.000	0.000
395	A	436	SER	0	-0.028	-0.054	48.676	0.020	0.020	0.000	0.000	0.000	0.000
396	A	437	SER	0	-0.105	-0.065	49.182	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	438	SER	0	-0.040	-0.037	45.897	0.027	0.027	0.000	0.000	0.000	0.000
398	A	439	HIS	0	-0.064	-0.050	47.813	0.033	0.033	0.000	0.000	0.000	0.000
399	A	440	GLY	0	-0.008	0.015	49.566	-0.020	-0.020	0.000	0.000	0.000	0.000
400	A	441	ALA	0	-0.024	-0.048	45.416	0.110	0.110	0.000	0.000	0.000	0.000
401	A	442	THR	0	-0.058	-0.016	44.035	0.185	0.185	0.000	0.000	0.000	0.000
402	A	443	GLY	0	0.055	0.020	42.870	0.237	0.237	0.000	0.000	0.000	0.000
403	A	444	ASN	0	-0.011	0.009	44.198	-0.059	-0.059	0.000	0.000	0.000	0.000
404	A	445	GLN	0	0.004	0.006	44.231	-0.218	-0.218	0.000	0.000	0.000	0.000
405	A	446	PHE	0	-0.004	0.003	45.322	-0.124	-0.124	0.000	0.000	0.000	0.000
406	A	447	PHE	0	-0.012	0.002	50.845	-0.142	-0.142	0.000	0.000	0.000	0.000
407	A	448	TYR	0	-0.035	-0.024	50.918	-0.143	-0.143	0.000	0.000	0.000	0.000
408	A	449	SER	0	0.052	0.020	52.494	0.085	0.085	0.000	0.000	0.000	0.000
409	A	450	ASN	0	0.007	0.016	53.712	-0.206	-0.206	0.000	0.000	0.000	0.000
410	A	451	PRO	0	0.052	0.010	53.951	0.100	0.100	0.000	0.000	0.000	0.000
411	A	452	GLU	-1	-0.879	-0.925	54.063	5.990	5.990	0.000	0.000	0.000	0.000
412	A	453	VAL	0	0.026	0.011	49.041	0.091	0.091	0.000	0.000	0.000	0.000
413	A	454	ASP	-1	-0.772	-0.861	49.856	6.457	6.457	0.000	0.000	0.000	0.000
414	A	455	LYS	1	0.827	0.901	50.043	-5.747	-5.747	0.000	0.000	0.000	0.000
415	A	456	LEU	0	0.050	0.030	48.609	0.095	0.095	0.000	0.000	0.000	0.000
416	A	457	ILE	0	-0.019	0.000	44.792	0.192	0.192	0.000	0.000	0.000	0.000
417	A	458	GLU	-1	-0.897	-0.955	45.345	6.756	6.756	0.000	0.000	0.000	0.000
418	A	459	GLU	-1	-0.940	-0.971	46.510	6.718	6.718	0.000	0.000	0.000	0.000
419	A	460	ALA	0	0.031	0.006	43.111	0.122	0.122	0.000	0.000	0.000	0.000
420	A	461	ARG	1	0.782	0.873	41.088	-7.580	-7.580	0.000	0.000	0.000	0.000
421	A	462	LYS	1	0.806	0.889	41.657	-6.674	-6.674	0.000	0.000	0.000	0.000
422	A	463	GLU	-1	-0.814	-0.873	43.093	7.300	7.300	0.000	0.000	0.000	0.000
423	A	464	LYS	1	0.807	0.893	40.661	-7.166	-7.166	0.000	0.000	0.000	0.000
424	A	465	ASP	-1	-0.821	-0.908	39.751	8.102	8.102	0.000	0.000	0.000	0.000
425	A	466	GLU	-1	-0.832	-0.921	34.804	9.332	9.332	0.000	0.000	0.000	0.000
426	A	467	THR	0	-0.043	-0.035	38.836	0.072	0.072	0.000	0.000	0.000	0.000
427	A	468	LYS	1	0.885	0.939	41.081	-7.025	-7.025	0.000	0.000	0.000	0.000
428	A	469	ARG	1	0.782	0.853	36.527	-8.684	-8.684	0.000	0.000	0.000	0.000
429	A	470	LYS	1	0.820	0.896	34.877	-9.175	-9.175	0.000	0.000	0.000	0.000
430	A	471	GLU	-1	-0.856	-0.906	41.031	6.974	6.974	0.000	0.000	0.000	0.000
431	A	472	LEU	0	0.018	0.020	44.663	-0.100	-0.100	0.000	0.000	0.000	0.000
432	A	473	TYR	0	0.046	0.015	39.999	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	474	LYS	1	0.831	0.929	43.436	-7.101	-7.101	0.000	0.000	0.000	0.000
434	A	475	GLN	0	0.028	0.018	44.658	-0.038	-0.038	0.000	0.000	0.000	0.000
435	A	476	LEU	0	-0.022	-0.009	45.166	-0.124	-0.124	0.000	0.000	0.000	0.000
436	A	477	GLN	0	0.045	0.007	41.198	0.015	0.015	0.000	0.000	0.000	0.000
437	A	478	GLU	-1	-0.882	-0.933	46.058	6.649	6.649	0.000	0.000	0.000	0.000
438	A	479	ILE	0	-0.046	-0.019	49.185	-0.155	-0.155	0.000	0.000	0.000	0.000
439	A	480	GLU	-1	-0.770	-0.885	46.157	6.962	6.962	0.000	0.000	0.000	0.000
440	A	481	LEU	0	-0.037	-0.014	45.186	-0.068	-0.068	0.000	0.000	0.000	0.000
441	A	482	LYS	1	0.798	0.895	49.334	-6.061	-6.061	0.000	0.000	0.000	0.000
442	A	483	ASP	-1	-0.832	-0.881	52.649	5.845	5.845	0.000	0.000	0.000	0.000
443	A	484	ALA	0	-0.005	-0.001	51.167	-0.077	-0.077	0.000	0.000	0.000	0.000
444	A	485	LEU	0	0.008	0.014	49.312	-0.074	-0.074	0.000	0.000	0.000	0.000
445	A	486	LEU	0	-0.034	-0.027	44.349	0.030	0.030	0.000	0.000	0.000	0.000
446	A	487	VAL	0	-0.009	0.001	46.499	-0.051	-0.051	0.000	0.000	0.000	0.000
447	A	488	PRO	0	-0.025	-0.008	41.653	0.061	0.061	0.000	0.000	0.000	0.000
448	A	489	ILE	0	-0.033	-0.014	40.084	-0.093	-0.093	0.000	0.000	0.000	0.000
449	A	490	ARG	1	0.818	0.889	33.179	-8.929	-8.929	0.000	0.000	0.000	0.000
450	A	491	GLY	0	0.012	0.012	34.548	-0.047	-0.047	0.000	0.000	0.000	0.000
451	A	492	ILE	0	-0.085	-0.056	31.264	0.037	0.037	0.000	0.000	0.000	0.000
452	A	493	ASN	0	0.016	0.013	28.543	0.201	0.201	0.000	0.000	0.000	0.000
453	A	494	HIS	0	-0.057	-0.022	24.940	-0.274	-0.274	0.000	0.000	0.000	0.000
454	A	495	ILE	0	0.004	-0.002	24.702	0.257	0.257	0.000	0.000	0.000	0.000
455	A	496	ALA	0	-0.038	-0.024	20.447	-0.012	-0.012	0.000	0.000	0.000	0.000
456	A	497	ALA	0	0.028	0.031	20.982	-0.180	-0.180	0.000	0.000	0.000	0.000
457	A	498	THR	0	0.022	0.001	15.404	0.398	0.398	0.000	0.000	0.000	0.000
458	A	499	THR	0	0.037	0.016	13.193	-0.363	-0.363	0.000	0.000	0.000	0.000
459	A	500	LYS	1	0.874	0.946	15.138	-12.710	-12.710	0.000	0.000	0.000	0.000
460	A	501	ASN	0	-0.071	-0.030	11.473	0.533	0.533	0.000	0.000	0.000	0.000
461	A	502	ILE	0	0.004	0.018	10.120	2.171	2.171	0.000	0.000	0.000	0.000
462	A	503	LYS	1	0.969	1.001	9.082	-29.021	-29.021	0.000	0.000	0.000	0.000
463	A	504	GLY	0	0.006	-0.010	10.019	1.765	1.765	0.000	0.000	0.000	0.000
464	A	505	PHE	0	0.050	0.023	12.269	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	506	TRP	0	-0.032	-0.022	13.978	-1.874	-1.874	0.000	0.000	0.000	0.000
466	A	507	ILE	0	0.030	0.019	17.630	0.516	0.516	0.000	0.000	0.000	0.000
467	A	508	ASP	-1	-0.791	-0.890	20.514	14.054	14.054	0.000	0.000	0.000	0.000
468	A	509	PRO	0	0.028	-0.013	22.435	-0.340	-0.340	0.000	0.000	0.000	0.000
469	A	510	SER	0	-0.007	0.006	25.174	-0.451	-0.451	0.000	0.000	0.000	0.000
470	A	511	GLY	0	-0.023	0.000	24.993	-0.376	-0.376	0.000	0.000	0.000	0.000
471	A	512	TYR	0	-0.054	-0.026	21.035	0.058	0.058	0.000	0.000	0.000	0.000
472	A	513	LEU	0	0.021	0.013	17.310	0.417	0.417	0.000	0.000	0.000	0.000
473	A	514	ARG	1	0.750	0.852	16.251	-17.166	-17.166	0.000	0.000	0.000	0.000
474	A	515	LEU	0	0.036	-0.002	11.117	0.056	0.056	0.000	0.000	0.000	0.000
475	A	516	GLU	-1	-0.800	-0.878	10.478	23.088	23.088	0.000	0.000	0.000	0.000
476	A	517	GLY	0	0.026	0.012	8.711	-1.745	-1.745	0.000	0.000	0.000	0.000
477	A	518	VAL	0	-0.075	-0.016	8.159	-0.193	-0.193	0.000	0.000	0.000	0.000
478	A	519	GLU	-1	-0.893	-0.953	4.694	43.503	43.597	-0.001	-0.007	-0.085	0.000
479	A	520	LEU	0	0.002	-0.001	4.895	-4.215	-4.215	0.000	0.000	0.000	0.000
480	A	521	GLN	0	-0.018	-0.014	5.627	2.093	2.093	0.000	0.000	0.000	0.000

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