FMO DATABASE

FMODB ID: MNZ5Z

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	OptAll
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	-9408656.989625
FMO2-HF: Nuclear repulsion	9221445.184025
FMO2-HF: Total energy	-187211.805601
FMO2-MP2: Total energy	-187766.244271

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.
-24.489	-27.967	24.24	-9.896	-10.864	0.091

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 : -0.909 / q_NPA : -0.941

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	-0.030	-0.003	3.863	-2.698	-0.967	-0.023	-0.983	-0.725	0.002
4	A	45	VAL	0	-0.013	-0.021	7.330	0.833	0.833	0.000	0.000	0.000	0.000
5	A	46	LEU	0	0.032	0.026	9.354	-1.247	-1.247	0.000	0.000	0.000	0.000
6	A	47	THR	0	-0.014	-0.010	11.058	-0.808	-0.808	0.000	0.000	0.000	0.000
7	A	48	ILE	0	0.000	-0.006	14.468	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	49	ALA	0	0.059	0.040	17.403	-0.483	-0.483	0.000	0.000	0.000	0.000
9	A	50	ARG	1	0.737	0.838	20.940	-13.439	-13.439	0.000	0.000	0.000	0.000
10	A	51	LEU	0	-0.009	0.005	23.606	-0.210	-0.210	0.000	0.000	0.000	0.000
11	A	52	SER	0	-0.009	-0.017	26.611	-0.412	-0.412	0.000	0.000	0.000	0.000
12	A	53	ASP	-1	-0.735	-0.846	24.938	12.668	12.668	0.000	0.000	0.000	0.000
13	A	54	ALA	0	-0.043	-0.013	24.319	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	55	ASP	-1	-0.839	-0.894	26.291	10.288	10.288	0.000	0.000	0.000	0.000
15	A	56	ASN	0	-0.018	-0.022	28.023	-0.102	-0.102	0.000	0.000	0.000	0.000
16	A	57	LEU	0	0.015	0.009	22.441	0.421	0.421	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.753	-0.854	24.740	11.341	11.341	0.000	0.000	0.000	0.000
18	A	59	PRO	0	0.020	0.005	24.683	-0.368	-0.368	0.000	0.000	0.000	0.000
19	A	60	HIS	0	-0.004	0.003	26.768	-0.479	-0.479	0.000	0.000	0.000	0.000
20	A	61	PHE	0	-0.029	-0.012	30.007	-0.446	-0.446	0.000	0.000	0.000	0.000
21	A	62	ILE	0	-0.069	-0.011	25.092	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	63	THR	0	0.002	0.009	29.360	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	64	ASN	0	-0.056	-0.033	28.272	0.116	0.116	0.000	0.000	0.000	0.000
24	A	65	ILE	0	0.067	0.030	24.924	0.292	0.292	0.000	0.000	0.000	0.000
25	A	66	PRO	0	0.054	0.028	24.497	0.588	0.588	0.000	0.000	0.000	0.000
26	A	67	SER	0	0.058	-0.010	23.417	0.690	0.690	0.000	0.000	0.000	0.000
27	A	68	ALA	0	0.007	0.024	23.110	0.534	0.534	0.000	0.000	0.000	0.000
28	A	69	SER	0	0.036	0.004	20.395	0.826	0.826	0.000	0.000	0.000	0.000
29	A	70	VAL	0	-0.018	0.020	18.707	1.003	1.003	0.000	0.000	0.000	0.000
30	A	71	VAL	0	0.018	-0.001	17.880	0.978	0.978	0.000	0.000	0.000	0.000
31	A	72	TYR	0	-0.027	-0.012	18.675	0.998	0.998	0.000	0.000	0.000	0.000
32	A	73	HIS	1	0.798	0.890	16.050	-16.839	-16.839	0.000	0.000	0.000	0.000
33	A	74	LYS	1	0.761	0.886	13.758	-16.614	-16.614	0.000	0.000	0.000	0.000
34	A	75	VAL	0	0.010	0.019	14.537	1.025	1.025	0.000	0.000	0.000	0.000
35	A	76	TYR	0	-0.011	-0.012	17.144	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.745	-0.829	15.464	21.450	21.450	0.000	0.000	0.000	0.000
37	A	78	ASN	0	0.017	-0.008	19.442	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	79	LEU	0	0.036	0.020	21.880	0.489	0.489	0.000	0.000	0.000	0.000
39	A	80	VAL	0	0.000	0.008	23.481	0.265	0.265	0.000	0.000	0.000	0.000
40	A	81	GLN	0	-0.005	-0.029	17.356	0.383	0.383	0.000	0.000	0.000	0.000
41	A	82	ARG	1	0.848	0.922	22.685	-11.421	-11.421	0.000	0.000	0.000	0.000
42	A	83	ASP	-1	-0.786	-0.892	21.103	13.894	13.894	0.000	0.000	0.000	0.000
43	A	84	LYS	1	0.906	0.956	16.851	-17.364	-17.364	0.000	0.000	0.000	0.000
44	A	85	ASN	0	-0.060	-0.031	22.491	-0.658	-0.658	0.000	0.000	0.000	0.000
45	A	86	MET	0	0.001	0.004	25.580	-0.244	-0.244	0.000	0.000	0.000	0.000
46	A	87	ASP	-1	-0.846	-0.890	26.096	11.198	11.198	0.000	0.000	0.000	0.000
47	A	88	PHE	0	-0.005	-0.010	25.300	0.525	0.525	0.000	0.000	0.000	0.000
48	A	89	LYS	1	0.824	0.911	21.701	-12.861	-12.861	0.000	0.000	0.000	0.000
49	A	90	PRO	0	0.049	0.017	20.882	0.025	0.025	0.000	0.000	0.000	0.000
50	A	91	MET	0	-0.032	0.017	17.123	0.390	0.390	0.000	0.000	0.000	0.000
51	A	92	LEU	0	0.012	0.034	18.546	0.280	0.280	0.000	0.000	0.000	0.000
52	A	93	ALA	0	-0.048	-0.016	21.329	-0.498	-0.498	0.000	0.000	0.000	0.000
53	A	94	LYS	1	0.809	0.900	22.228	-12.600	-12.600	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.820	-0.933	23.644	11.970	11.970	0.000	0.000	0.000	0.000
55	A	96	TRP	0	-0.019	-0.015	25.128	0.106	0.106	0.000	0.000	0.000	0.000
56	A	97	LYS	1	0.851	0.938	30.043	-9.226	-9.226	0.000	0.000	0.000	0.000
57	A	98	GLN	0	0.031	0.023	33.718	0.036	0.036	0.000	0.000	0.000	0.000
58	A	99	ILE	0	-0.042	-0.023	36.845	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.873	-0.937	39.979	7.428	7.428	0.000	0.000	0.000	0.000
60	A	101	ASP	-1	-0.812	-0.895	42.207	7.362	7.362	0.000	0.000	0.000	0.000
61	A	102	LEU	0	-0.041	-0.019	41.909	0.065	0.065	0.000	0.000	0.000	0.000
62	A	103	ASN	0	0.000	-0.008	39.755	0.124	0.124	0.000	0.000	0.000	0.000
63	A	104	TRP	0	0.051	0.026	32.968	0.251	0.251	0.000	0.000	0.000	0.000
64	A	105	GLU	-1	-0.802	-0.900	32.986	9.335	9.335	0.000	0.000	0.000	0.000
65	A	106	PHE	0	0.011	-0.012	28.146	0.186	0.186	0.000	0.000	0.000	0.000
66	A	107	LYS	1	0.854	0.932	28.195	-10.267	-10.267	0.000	0.000	0.000	0.000
67	A	108	LEU	0	-0.010	0.002	24.887	0.429	0.429	0.000	0.000	0.000	0.000
68	A	109	GLN	0	-0.033	-0.017	18.695	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	110	GLN	0	0.005	-0.009	20.905	-0.361	-0.361	0.000	0.000	0.000	0.000
70	A	111	GLY	0	0.003	0.003	18.937	0.702	0.702	0.000	0.000	0.000	0.000
71	A	112	VAL	0	-0.006	0.005	16.857	0.905	0.905	0.000	0.000	0.000	0.000
72	A	113	THR	0	-0.032	-0.017	16.863	-1.273	-1.273	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.038	-0.006	16.796	1.112	1.112	0.000	0.000	0.000	0.000
74	A	115	GLN	0	-0.012	-0.021	14.486	-1.039	-1.039	0.000	0.000	0.000	0.000
75	A	116	ASP	-1	-0.816	-0.882	17.312	14.166	14.166	0.000	0.000	0.000	0.000
76	A	117	GLY	0	-0.026	-0.018	19.556	-0.676	-0.676	0.000	0.000	0.000	0.000
77	A	118	ALA	0	-0.017	0.003	20.720	-0.387	-0.387	0.000	0.000	0.000	0.000
78	A	119	PRO	0	0.027	0.017	21.316	0.808	0.808	0.000	0.000	0.000	0.000
79	A	120	PHE	0	0.000	-0.009	20.810	-0.471	-0.471	0.000	0.000	0.000	0.000
80	A	121	ASN	0	-0.017	-0.021	22.666	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	122	ALA	0	0.025	0.001	25.923	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	123	GLU	-1	-0.885	-0.952	29.251	9.432	9.432	0.000	0.000	0.000	0.000
83	A	124	ALA	0	-0.024	-0.002	25.600	-0.121	-0.121	0.000	0.000	0.000	0.000
84	A	125	VAL	0	-0.026	-0.011	26.068	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	126	LYS	1	0.825	0.897	28.182	-9.056	-9.056	0.000	0.000	0.000	0.000
86	A	127	LYS	1	0.834	0.909	30.273	-10.076	-10.076	0.000	0.000	0.000	0.000
87	A	128	ASN	0	-0.016	-0.001	27.250	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	129	PHE	0	0.010	-0.012	27.663	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	130	GLU	-1	-0.808	-0.907	32.235	8.479	8.479	0.000	0.000	0.000	0.000
90	A	131	ARG	1	0.728	0.834	30.286	-10.719	-10.719	0.000	0.000	0.000	0.000
91	A	132	VAL	0	-0.021	0.002	32.631	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	133	LEU	0	0.006	0.027	35.531	-0.117	-0.117	0.000	0.000	0.000	0.000
93	A	134	ASP	-1	-0.787	-0.924	38.229	7.166	7.166	0.000	0.000	0.000	0.000
94	A	135	PRO	0	0.048	0.049	42.070	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	136	LYS	1	0.942	0.968	44.149	-6.714	-6.714	0.000	0.000	0.000	0.000
96	A	137	VAL	0	-0.038	-0.025	47.064	-0.159	-0.159	0.000	0.000	0.000	0.000
97	A	138	GLY	0	-0.010	0.002	48.516	0.037	0.037	0.000	0.000	0.000	0.000
98	A	139	SER	0	-0.009	0.002	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	140	ASN	0	-0.040	-0.021	41.753	0.187	0.187	0.000	0.000	0.000	0.000
100	A	141	ARG	1	0.900	0.951	40.503	-7.964	-7.964	0.000	0.000	0.000	0.000
101	A	142	ALA	0	0.001	-0.006	41.996	0.180	0.180	0.000	0.000	0.000	0.000
102	A	143	THR	0	0.016	0.007	37.152	0.154	0.154	0.000	0.000	0.000	0.000
103	A	144	VAL	0	0.051	0.017	33.573	-0.185	-0.185	0.000	0.000	0.000	0.000
104	A	145	TYR	0	0.038	-0.015	29.893	0.018	0.018	0.000	0.000	0.000	0.000
105	A	146	SER	0	-0.051	-0.011	36.694	-0.186	-0.186	0.000	0.000	0.000	0.000
106	A	147	MET	0	0.022	0.030	35.639	-0.289	-0.289	0.000	0.000	0.000	0.000
107	A	148	ILE	0	-0.010	-0.003	34.895	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	149	GLN	0	-0.059	-0.033	39.456	-0.237	-0.237	0.000	0.000	0.000	0.000
109	A	150	GLU	-1	-0.809	-0.901	40.219	7.700	7.700	0.000	0.000	0.000	0.000
110	A	151	ILE	0	0.020	0.021	33.515	0.153	0.153	0.000	0.000	0.000	0.000
111	A	152	LYS	1	0.821	0.901	36.490	-7.948	-7.948	0.000	0.000	0.000	0.000
112	A	153	VAL	0	0.030	0.018	32.764	0.244	0.244	0.000	0.000	0.000	0.000
113	A	154	ILE	0	-0.079	-0.034	34.236	-0.310	-0.310	0.000	0.000	0.000	0.000
114	A	155	ASP	-1	-0.806	-0.881	31.273	10.156	10.156	0.000	0.000	0.000	0.000
115	A	156	GLU	-1	-0.813	-0.892	27.153	11.924	11.924	0.000	0.000	0.000	0.000
116	A	157	TYR	0	-0.049	-0.057	24.019	0.594	0.594	0.000	0.000	0.000	0.000
117	A	158	THR	0	-0.031	-0.016	28.353	0.220	0.220	0.000	0.000	0.000	0.000
118	A	159	VAL	0	0.016	0.008	29.561	-0.262	-0.262	0.000	0.000	0.000	0.000
119	A	160	GLN	0	-0.033	-0.038	32.246	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	161	PHE	0	0.002	0.001	30.505	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	162	ILE	0	-0.003	0.014	36.293	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	163	LEU	0	-0.017	-0.004	37.796	0.047	0.047	0.000	0.000	0.000	0.000
123	A	164	LYS	1	0.746	0.860	41.483	-7.753	-7.753	0.000	0.000	0.000	0.000
124	A	165	TYR	0	-0.051	-0.024	42.499	-0.196	-0.196	0.000	0.000	0.000	0.000
125	A	166	PRO	0	0.035	0.025	42.668	0.185	0.185	0.000	0.000	0.000	0.000
126	A	167	TYR	0	-0.010	-0.040	36.402	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	168	SER	0	0.035	-0.007	38.044	0.260	0.260	0.000	0.000	0.000	0.000
128	A	169	PRO	0	-0.026	0.001	35.606	0.263	0.263	0.000	0.000	0.000	0.000
129	A	170	LEU	0	-0.011	0.024	33.421	0.340	0.340	0.000	0.000	0.000	0.000
130	A	171	LEU	0	0.007	-0.001	29.557	0.276	0.276	0.000	0.000	0.000	0.000
131	A	172	SER	0	-0.092	-0.060	29.329	0.419	0.419	0.000	0.000	0.000	0.000
132	A	173	ILE	0	0.002	0.005	29.852	0.202	0.202	0.000	0.000	0.000	0.000
133	A	174	PHE	0	0.037	0.009	27.869	0.332	0.332	0.000	0.000	0.000	0.000
134	A	175	ALA	0	0.004	0.017	25.226	0.574	0.574	0.000	0.000	0.000	0.000
135	A	176	SER	0	-0.021	-0.014	24.765	0.601	0.601	0.000	0.000	0.000	0.000
136	A	177	ASN	0	0.042	0.016	24.102	0.932	0.932	0.000	0.000	0.000	0.000
137	A	178	GLU	-1	-0.780	-0.879	25.541	11.267	11.267	0.000	0.000	0.000	0.000
138	A	179	GLY	0	-0.019	0.017	26.840	-0.308	-0.308	0.000	0.000	0.000	0.000
139	A	180	SER	0	-0.074	-0.049	23.402	0.612	0.612	0.000	0.000	0.000	0.000
140	A	181	ILE	0	-0.065	-0.027	22.457	-0.595	-0.595	0.000	0.000	0.000	0.000
141	A	182	LEU	0	-0.001	-0.007	22.374	0.730	0.730	0.000	0.000	0.000	0.000
142	A	183	SER	0	-0.021	-0.051	22.393	-0.212	-0.212	0.000	0.000	0.000	0.000
143	A	184	PRO	0	0.009	-0.003	24.063	-0.451	-0.451	0.000	0.000	0.000	0.000
144	A	185	LYS	1	0.866	0.925	24.358	-12.927	-12.927	0.000	0.000	0.000	0.000
145	A	186	ALA	0	-0.015	-0.005	24.838	-0.324	-0.324	0.000	0.000	0.000	0.000
146	A	187	ILE	0	-0.055	-0.013	26.949	-0.245	-0.245	0.000	0.000	0.000	0.000
147	A	188	ASP	-1	-0.826	-0.894	30.272	9.558	9.558	0.000	0.000	0.000	0.000
148	A	189	GLU	-1	-0.902	-0.943	28.244	11.032	11.032	0.000	0.000	0.000	0.000
149	A	190	LYS	1	0.912	0.945	31.114	-8.597	-8.597	0.000	0.000	0.000	0.000
150	A	191	GLY	0	0.042	0.020	29.106	0.162	0.162	0.000	0.000	0.000	0.000
151	A	192	LYS	1	0.897	0.953	26.369	-11.447	-11.447	0.000	0.000	0.000	0.000
152	A	193	GLY	0	0.067	0.045	28.641	0.045	0.045	0.000	0.000	0.000	0.000
153	A	194	LEU	0	0.066	0.018	25.781	0.276	0.276	0.000	0.000	0.000	0.000
154	A	195	ALA	0	-0.010	-0.002	26.182	0.364	0.364	0.000	0.000	0.000	0.000
155	A	196	GLN	0	-0.039	-0.033	26.631	-0.089	-0.089	0.000	0.000	0.000	0.000
156	A	197	HIS	0	-0.030	-0.018	21.804	0.345	0.345	0.000	0.000	0.000	0.000
157	A	198	PRO	0	0.017	0.033	20.504	-0.157	-0.157	0.000	0.000	0.000	0.000
158	A	199	VAL	0	-0.021	-0.018	20.191	0.647	0.647	0.000	0.000	0.000	0.000
159	A	200	GLY	0	0.070	0.024	19.026	-0.839	-0.839	0.000	0.000	0.000	0.000
160	A	201	THR	0	-0.025	-0.047	16.922	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	202	GLY	0	-0.016	0.023	14.678	1.256	1.256	0.000	0.000	0.000	0.000
162	A	203	PRO	0	0.032	0.008	9.715	0.486	0.486	0.000	0.000	0.000	0.000
163	A	204	TYR	0	-0.030	-0.021	7.868	3.225	3.225	0.000	0.000	0.000	0.000
164	A	205	THR	0	0.031	0.017	12.177	-1.585	-1.585	0.000	0.000	0.000	0.000
165	A	206	PHE	0	0.024	0.013	14.660	0.371	0.371	0.000	0.000	0.000	0.000
166	A	207	LYS	1	0.786	0.886	13.846	-20.797	-20.797	0.000	0.000	0.000	0.000
167	A	208	SER	0	-0.011	-0.018	17.637	-0.710	-0.710	0.000	0.000	0.000	0.000
168	A	209	TRP	0	-0.075	-0.052	20.449	0.449	0.449	0.000	0.000	0.000	0.000
169	A	210	LYS	1	0.779	0.888	22.918	-13.310	-13.310	0.000	0.000	0.000	0.000
170	A	211	PRO	0	-0.001	-0.012	25.664	0.050	0.050	0.000	0.000	0.000	0.000
171	A	212	GLY	0	-0.001	0.006	27.610	-0.379	-0.379	0.000	0.000	0.000	0.000
172	A	213	GLU	-1	-0.799	-0.881	23.954	12.364	12.364	0.000	0.000	0.000	0.000
173	A	214	GLU	-1	-0.754	-0.848	20.510	14.922	14.922	0.000	0.000	0.000	0.000
174	A	215	ILE	0	0.007	0.023	18.841	-0.252	-0.252	0.000	0.000	0.000	0.000
175	A	216	ARG	1	0.771	0.860	16.110	-16.134	-16.134	0.000	0.000	0.000	0.000
176	A	217	LEU	0	0.002	0.003	13.584	-0.670	-0.670	0.000	0.000	0.000	0.000
177	A	218	GLU	-1	-0.857	-0.926	10.953	23.689	23.689	0.000	0.000	0.000	0.000
178	A	219	LYS	1	0.771	0.889	1.675	-114.159	-120.412	18.994	-7.733	-5.008	0.091
179	A	220	ASN	0	0.015	-0.001	8.597	-0.171	-0.171	0.000	0.000	0.000	0.000
180	A	221	LYS	1	0.870	0.924	6.889	-35.198	-35.198	0.000	0.000	0.000	0.000
181	A	222	ASN	0	-0.011	0.003	8.499	1.803	1.803	0.000	0.000	0.000	0.000
182	A	223	TYR	0	-0.108	-0.052	8.980	-0.854	-0.854	0.000	0.000	0.000	0.000
183	A	224	TRP	0	0.000	-0.018	10.363	2.115	2.115	0.000	0.000	0.000	0.000
184	A	225	GLY	0	0.035	0.029	11.371	-1.057	-1.057	0.000	0.000	0.000	0.000
185	A	226	GLU	-1	-0.893	-0.963	6.135	42.604	42.604	0.000	0.000	0.000	0.000
186	A	227	LYS	1	0.825	0.898	4.452	-39.307	-39.152	-0.001	-0.014	-0.140	0.000
187	A	228	ALA	0	0.045	0.030	4.828	7.056	7.247	-0.001	-0.011	-0.179	0.000
188	A	229	LYS	1	0.828	0.898	2.089	-39.501	-38.250	4.435	-2.348	-3.337	0.011
189	A	230	VAL	0	-0.006	0.010	2.792	-2.298	-2.964	0.838	1.211	-1.383	-0.013
190	A	231	ASP	-1	-0.810	-0.923	5.086	42.179	42.218	-0.001	-0.008	-0.029	0.000
191	A	232	GLU	-1	-0.856	-0.911	7.111	18.189	18.189	0.000	0.000	0.000	0.000
192	A	233	VAL	0	-0.007	0.006	10.229	0.813	0.813	0.000	0.000	0.000	0.000
193	A	234	VAL	0	-0.009	-0.009	12.489	-0.994	-0.994	0.000	0.000	0.000	0.000
194	A	235	PHE	0	0.046	0.018	15.876	-0.259	-0.259	0.000	0.000	0.000	0.000
195	A	236	LYS	1	0.820	0.874	18.855	-14.014	-14.014	0.000	0.000	0.000	0.000
196	A	237	VAL	0	-0.026	-0.005	21.179	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	238	VAL	0	-0.006	-0.010	23.304	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	239	PRO	0	0.027	0.007	26.112	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.864	-0.909	29.511	9.347	9.347	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.805	-0.912	28.221	10.251	10.251	0.000	0.000	0.000	0.000
201	A	242	ALA	0	0.006	0.005	27.536	0.305	0.305	0.000	0.000	0.000	0.000
202	A	243	THR	0	-0.004	-0.026	25.895	0.295	0.295	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.708	0.847	23.827	-10.645	-10.645	0.000	0.000	0.000	0.000
204	A	245	ILE	0	-0.007	-0.006	22.584	0.596	0.596	0.000	0.000	0.000	0.000
205	A	246	GLY	0	0.015	0.009	23.098	0.311	0.311	0.000	0.000	0.000	0.000
206	A	247	MET	0	-0.012	-0.011	20.880	0.280	0.280	0.000	0.000	0.000	0.000
207	A	248	ILE	0	-0.029	0.002	17.826	0.688	0.688	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.825	-0.865	19.147	11.607	11.607	0.000	0.000	0.000	0.000
209	A	250	THR	0	-0.067	-0.070	21.524	0.146	0.146	0.000	0.000	0.000	0.000
210	A	251	SER	0	-0.062	-0.025	16.024	0.438	0.438	0.000	0.000	0.000	0.000
211	A	252	GLU	-1	-0.882	-0.905	16.552	13.098	13.098	0.000	0.000	0.000	0.000
212	A	253	ALA	0	-0.048	-0.026	16.749	0.360	0.360	0.000	0.000	0.000	0.000
213	A	254	HIS	0	0.012	0.006	12.697	0.787	0.787	0.000	0.000	0.000	0.000
214	A	255	ILE	0	0.014	0.005	13.447	0.116	0.116	0.000	0.000	0.000	0.000
215	A	256	ALA	0	-0.001	0.016	16.992	-0.225	-0.225	0.000	0.000	0.000	0.000
216	A	257	GLU	-1	-0.807	-0.911	20.736	13.722	13.722	0.000	0.000	0.000	0.000
217	A	258	ASN	0	-0.039	-0.021	22.678	-0.344	-0.344	0.000	0.000	0.000	0.000
218	A	259	LEU	0	0.067	0.055	23.999	-0.314	-0.314	0.000	0.000	0.000	0.000
219	A	260	PRO	0	0.022	0.029	27.519	-0.203	-0.203	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.056	-0.004	30.931	0.084	0.084	0.000	0.000	0.000	0.000
221	A	262	THR	0	-0.033	-0.012	32.842	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	263	GLU	-1	-0.842	-0.921	28.928	9.761	9.761	0.000	0.000	0.000	0.000
223	A	264	VAL	0	-0.003	0.016	28.699	0.261	0.261	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.798	-0.906	28.873	9.621	9.621	0.000	0.000	0.000	0.000
225	A	266	ARG	1	0.806	0.891	26.424	-10.601	-10.601	0.000	0.000	0.000	0.000
226	A	267	VAL	0	-0.007	-0.012	23.686	0.219	0.219	0.000	0.000	0.000	0.000
227	A	268	LYS	1	0.778	0.882	25.325	-9.476	-9.476	0.000	0.000	0.000	0.000
228	A	269	ASN	0	-0.066	-0.041	26.773	0.018	0.018	0.000	0.000	0.000	0.000
229	A	270	SER	0	-0.030	-0.020	24.398	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	PRO	0	-0.004	-0.010	23.824	0.346	0.346	0.000	0.000	0.000	0.000
231	A	272	SER	0	0.027	0.009	20.225	0.383	0.383	0.000	0.000	0.000	0.000
232	A	273	MET	0	-0.045	-0.001	18.855	0.791	0.791	0.000	0.000	0.000	0.000
233	A	274	GLU	-1	-0.878	-0.929	18.770	14.402	14.402	0.000	0.000	0.000	0.000
234	A	275	LEU	0	-0.015	-0.008	20.843	0.146	0.146	0.000	0.000	0.000	0.000
235	A	276	ILE	0	-0.042	-0.009	17.921	0.216	0.216	0.000	0.000	0.000	0.000
236	A	277	GLU	-1	-0.798	-0.921	21.718	10.198	10.198	0.000	0.000	0.000	0.000
237	A	278	ASN	0	-0.059	-0.032	20.985	0.634	0.634	0.000	0.000	0.000	0.000
238	A	279	GLU	-1	-0.815	-0.883	24.668	10.120	10.120	0.000	0.000	0.000	0.000
239	A	280	GLY	0	0.035	0.026	27.192	0.316	0.316	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.050	-0.018	28.285	-0.327	-0.327	0.000	0.000	0.000	0.000
241	A	282	GLY	0	0.005	0.023	30.919	-0.350	-0.350	0.000	0.000	0.000	0.000
242	A	283	VAL	0	-0.011	0.000	33.086	0.004	0.004	0.000	0.000	0.000	0.000
243	A	284	GLU	-1	-0.727	-0.839	36.523	8.273	8.273	0.000	0.000	0.000	0.000
244	A	285	TYR	0	-0.018	0.000	38.930	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	286	ILE	0	0.031	0.018	42.613	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	287	GLY	0	0.029	0.008	46.286	0.023	0.023	0.000	0.000	0.000	0.000
247	A	288	PHE	0	-0.015	-0.017	48.175	-0.100	-0.100	0.000	0.000	0.000	0.000
248	A	289	ASN	0	-0.002	-0.008	51.821	0.029	0.029	0.000	0.000	0.000	0.000
249	A	290	VAL	0	-0.017	-0.015	53.144	-0.114	-0.114	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.796	-0.894	55.768	5.231	5.231	0.000	0.000	0.000	0.000
251	A	292	LYS	1	0.711	0.860	57.037	-5.713	-5.713	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.790	0.890	58.804	-5.166	-5.166	0.000	0.000	0.000	0.000
253	A	294	PRO	0	-0.027	-0.010	60.523	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	295	PHE	0	0.017	-0.025	56.004	0.010	0.010	0.000	0.000	0.000	0.000
255	A	296	ASP	-1	-0.730	-0.839	57.191	5.301	5.301	0.000	0.000	0.000	0.000
256	A	297	ASN	0	0.012	0.003	59.560	0.061	0.061	0.000	0.000	0.000	0.000
257	A	298	PRO	0	0.035	0.017	57.471	0.064	0.064	0.000	0.000	0.000	0.000
258	A	299	LEU	0	0.023	0.009	57.462	0.087	0.087	0.000	0.000	0.000	0.000
259	A	300	VAL	0	-0.001	0.003	58.221	0.030	0.030	0.000	0.000	0.000	0.000
260	A	301	ARG	1	0.789	0.896	53.524	-5.763	-5.763	0.000	0.000	0.000	0.000
261	A	302	GLN	0	0.002	-0.010	53.973	0.074	0.074	0.000	0.000	0.000	0.000
262	A	303	ALA	0	-0.032	-0.009	54.913	0.062	0.062	0.000	0.000	0.000	0.000
263	A	304	ILE	0	0.022	-0.009	52.153	0.033	0.033	0.000	0.000	0.000	0.000
264	A	305	ALA	0	0.004	-0.001	50.669	0.094	0.094	0.000	0.000	0.000	0.000
265	A	306	HIS	0	-0.077	-0.050	50.910	0.038	0.038	0.000	0.000	0.000	0.000
266	A	307	ALA	0	-0.027	-0.003	53.439	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	308	ILE	0	-0.002	0.008	47.230	0.007	0.007	0.000	0.000	0.000	0.000
268	A	309	GLU	-1	-0.836	-0.921	45.595	7.022	7.022	0.000	0.000	0.000	0.000
269	A	310	THR	0	0.043	0.031	42.098	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	311	LYS	1	0.847	0.924	41.403	-7.097	-7.097	0.000	0.000	0.000	0.000
271	A	312	GLY	0	-0.022	-0.015	41.816	0.112	0.112	0.000	0.000	0.000	0.000
272	A	313	ILE	0	0.012	0.007	41.409	0.057	0.057	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.000	0.009	35.593	0.072	0.072	0.000	0.000	0.000	0.000
274	A	315	LYS	1	0.959	0.974	37.803	-7.387	-7.387	0.000	0.000	0.000	0.000
275	A	316	GLY	0	-0.034	-0.019	39.008	0.092	0.092	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.050	-0.018	39.898	-0.074	-0.074	0.000	0.000	0.000	0.000
277	A	318	TYR	0	-0.031	-0.047	35.439	0.030	0.030	0.000	0.000	0.000	0.000
278	A	319	ASN	0	-0.045	-0.014	34.147	0.080	0.080	0.000	0.000	0.000	0.000
279	A	320	ASN	0	-0.066	-0.058	33.739	0.045	0.045	0.000	0.000	0.000	0.000
280	A	321	VAL	0	0.027	0.041	30.025	0.153	0.153	0.000	0.000	0.000	0.000
281	A	322	GLY	0	0.008	0.003	32.106	-0.198	-0.198	0.000	0.000	0.000	0.000
282	A	323	THR	0	-0.033	-0.027	31.614	-0.179	-0.179	0.000	0.000	0.000	0.000
283	A	324	GLU	-1	-0.843	-0.925	34.317	7.413	7.413	0.000	0.000	0.000	0.000
284	A	325	ILE	0	-0.045	-0.023	36.577	0.106	0.106	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.029	-0.033	39.359	-0.333	-0.333	0.000	0.000	0.000	0.000
286	A	327	SER	0	0.000	-0.014	40.226	-0.212	-0.212	0.000	0.000	0.000	0.000
287	A	328	VAL	0	0.062	0.042	40.822	0.089	0.089	0.000	0.000	0.000	0.000
288	A	329	MET	0	-0.052	0.003	36.859	0.289	0.289	0.000	0.000	0.000	0.000
289	A	330	THR	0	0.010	-0.007	32.181	-0.153	-0.153	0.000	0.000	0.000	0.000
290	A	331	PRO	0	0.018	-0.013	31.901	0.048	0.048	0.000	0.000	0.000	0.000
291	A	332	LYS	1	0.831	0.916	26.107	-11.422	-11.422	0.000	0.000	0.000	0.000
292	A	333	VAL	0	-0.013	0.008	30.433	0.243	0.243	0.000	0.000	0.000	0.000
293	A	334	PHE	0	-0.022	-0.015	32.752	-0.154	-0.154	0.000	0.000	0.000	0.000
294	A	335	GLY	0	0.070	0.010	34.226	-0.164	-0.164	0.000	0.000	0.000	0.000
295	A	336	TYR	0	-0.002	0.009	35.649	-0.216	-0.216	0.000	0.000	0.000	0.000
296	A	337	THR	0	-0.006	0.000	37.673	0.024	0.024	0.000	0.000	0.000	0.000
297	A	338	LYS	1	0.940	0.974	38.061	-8.135	-8.135	0.000	0.000	0.000	0.000
298	A	339	ASP	-1	-0.901	-0.943	40.412	7.241	7.241	0.000	0.000	0.000	0.000
299	A	340	VAL	0	0.073	0.030	43.426	-0.038	-0.038	0.000	0.000	0.000	0.000
300	A	341	LYS	1	0.859	0.943	46.005	-6.130	-6.130	0.000	0.000	0.000	0.000
301	A	342	GLY	0	0.100	0.059	47.427	0.029	0.029	0.000	0.000	0.000	0.000
302	A	343	TYR	0	-0.087	-0.079	48.014	-0.252	-0.252	0.000	0.000	0.000	0.000
303	A	344	LYS	1	0.877	0.943	49.723	-5.612	-5.612	0.000	0.000	0.000	0.000
304	A	345	TYR	0	0.065	0.038	49.669	-0.111	-0.111	0.000	0.000	0.000	0.000
305	A	346	ASP	-1	-0.812	-0.886	51.526	5.490	5.490	0.000	0.000	0.000	0.000
306	A	347	ILE	0	0.083	0.027	55.241	-0.070	-0.070	0.000	0.000	0.000	0.000
307	A	348	ASN	0	-0.043	-0.006	57.546	-0.136	-0.136	0.000	0.000	0.000	0.000
308	A	349	THR	0	-0.042	-0.054	57.660	-0.105	-0.105	0.000	0.000	0.000	0.000
309	A	350	ALA	0	0.010	0.012	56.709	-0.047	-0.047	0.000	0.000	0.000	0.000
310	A	351	LYS	1	0.918	0.978	58.715	-5.267	-5.267	0.000	0.000	0.000	0.000
311	A	352	LYS	1	0.808	0.889	62.173	-4.905	-4.905	0.000	0.000	0.000	0.000
312	A	353	LEU	0	0.015	0.003	58.245	-0.059	-0.059	0.000	0.000	0.000	0.000
313	A	354	LEU	0	0.010	0.006	59.852	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	355	ALA	0	-0.018	-0.011	63.067	-0.066	-0.066	0.000	0.000	0.000	0.000
315	A	356	ASP	-1	-0.854	-0.899	64.966	4.785	4.785	0.000	0.000	0.000	0.000
316	A	357	ALA	0	-0.063	-0.025	63.076	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	358	GLY	0	0.001	0.011	65.216	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	359	TYR	0	-0.049	-0.030	64.074	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	360	PRO	0	0.022	0.008	65.594	0.064	0.064	0.000	0.000	0.000	0.000
320	A	361	ASN	0	-0.060	-0.034	67.129	0.007	0.007	0.000	0.000	0.000	0.000
321	A	362	GLY	0	0.022	0.028	63.637	0.028	0.028	0.000	0.000	0.000	0.000
322	A	363	PHE	0	-0.028	-0.028	58.974	-0.064	-0.064	0.000	0.000	0.000	0.000
323	A	364	LYS	1	0.883	0.944	61.178	-5.119	-5.119	0.000	0.000	0.000	0.000
324	A	365	THR	0	0.009	0.000	56.772	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	366	THR	0	-0.012	0.000	55.263	0.007	0.007	0.000	0.000	0.000	0.000
326	A	367	ILE	0	-0.002	0.009	48.701	0.021	0.021	0.000	0.000	0.000	0.000
327	A	368	TRP	0	0.018	-0.001	50.189	0.002	0.002	0.000	0.000	0.000	0.000
328	A	369	THR	0	0.006	-0.020	44.558	0.160	0.160	0.000	0.000	0.000	0.000
329	A	370	ASN	0	0.001	0.010	40.590	-0.124	-0.124	0.000	0.000	0.000	0.000
330	A	371	ASP	-1	-0.851	-0.929	44.022	7.154	7.154	0.000	0.000	0.000	0.000
331	A	372	SER	0	-0.004	-0.015	38.501	0.221	0.221	0.000	0.000	0.000	0.000
332	A	373	LYS	1	0.972	0.989	39.189	-7.591	-7.591	0.000	0.000	0.000	0.000
333	A	374	VAL	0	0.020	0.019	36.680	-0.112	-0.112	0.000	0.000	0.000	0.000
334	A	375	ARG	1	0.808	0.871	39.768	-7.855	-7.855	0.000	0.000	0.000	0.000
335	A	376	MET	0	0.007	0.013	42.416	-0.158	-0.158	0.000	0.000	0.000	0.000
336	A	377	ALA	0	0.067	0.040	42.668	-0.116	-0.116	0.000	0.000	0.000	0.000
337	A	378	LEU	0	-0.021	0.000	41.881	-0.112	-0.112	0.000	0.000	0.000	0.000
338	A	379	VAL	0	0.005	-0.010	44.526	-0.140	-0.140	0.000	0.000	0.000	0.000
339	A	380	GLU	-1	-0.912	-0.954	47.465	6.391	6.391	0.000	0.000	0.000	0.000
340	A	381	VAL	0	-0.020	-0.010	45.743	-0.147	-0.147	0.000	0.000	0.000	0.000
341	A	382	ILE	0	-0.001	-0.002	46.825	-0.124	-0.124	0.000	0.000	0.000	0.000
342	A	383	GLN	0	-0.030	-0.026	49.779	-0.085	-0.085	0.000	0.000	0.000	0.000
343	A	384	SER	0	-0.041	-0.015	51.792	-0.180	-0.180	0.000	0.000	0.000	0.000
344	A	385	GLN	0	-0.009	-0.019	47.729	-0.101	-0.101	0.000	0.000	0.000	0.000
345	A	386	LEU	0	-0.004	-0.005	52.169	-0.106	-0.106	0.000	0.000	0.000	0.000
346	A	387	LYS	1	0.858	0.924	55.319	-5.304	-5.304	0.000	0.000	0.000	0.000
347	A	388	GLY	0	0.005	0.015	56.722	-0.119	-0.119	0.000	0.000	0.000	0.000
348	A	389	ILE	0	-0.094	-0.078	57.036	-0.087	-0.087	0.000	0.000	0.000	0.000
349	A	390	GLY	0	0.006	0.010	59.562	-0.077	-0.077	0.000	0.000	0.000	0.000
350	A	391	VAL	0	-0.017	-0.010	57.386	-0.059	-0.059	0.000	0.000	0.000	0.000
351	A	392	ASP	-1	-0.826	-0.895	58.308	5.254	5.254	0.000	0.000	0.000	0.000
352	A	393	VAL	0	0.018	0.007	53.262	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	394	GLU	-1	-0.834	-0.899	56.071	5.413	5.413	0.000	0.000	0.000	0.000
354	A	395	ILE	0	0.023	0.006	50.462	0.041	0.041	0.000	0.000	0.000	0.000
355	A	396	LYS	1	0.818	0.914	52.097	-5.710	-5.710	0.000	0.000	0.000	0.000
356	A	397	VAL	0	0.047	0.021	46.829	0.113	0.113	0.000	0.000	0.000	0.000
357	A	398	MET	0	-0.047	-0.001	47.768	-0.150	-0.150	0.000	0.000	0.000	0.000
358	A	399	GLU	-1	-0.775	-0.885	44.401	7.229	7.229	0.000	0.000	0.000	0.000
359	A	400	TYR	0	0.035	0.006	38.795	-0.129	-0.129	0.000	0.000	0.000	0.000
360	A	401	GLY	0	0.045	0.022	43.400	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	402	ALA	0	-0.006	-0.019	45.173	-0.119	-0.119	0.000	0.000	0.000	0.000
362	A	403	PHE	0	-0.022	-0.013	43.743	-0.132	-0.132	0.000	0.000	0.000	0.000
363	A	404	LEU	0	0.042	0.025	41.868	-0.097	-0.097	0.000	0.000	0.000	0.000
364	A	405	ALA	0	-0.012	-0.008	46.516	-0.107	-0.107	0.000	0.000	0.000	0.000
365	A	406	ALA	0	-0.031	-0.018	49.718	-0.140	-0.140	0.000	0.000	0.000	0.000
366	A	407	THR	0	-0.031	-0.030	47.105	-0.129	-0.129	0.000	0.000	0.000	0.000
367	A	408	ASN	0	0.022	0.006	48.980	0.010	0.010	0.000	0.000	0.000	0.000
368	A	409	LYS	1	0.769	0.878	50.685	-5.972	-5.972	0.000	0.000	0.000	0.000
369	A	410	SER	0	0.029	0.039	53.196	-0.144	-0.144	0.000	0.000	0.000	0.000
370	A	411	GLU	-1	-0.798	-0.886	54.449	5.678	5.678	0.000	0.000	0.000	0.000
371	A	412	HIS	0	-0.023	0.000	50.823	-0.166	-0.166	0.000	0.000	0.000	0.000
372	A	413	ALA	0	-0.018	-0.005	53.962	-0.083	-0.083	0.000	0.000	0.000	0.000
373	A	414	MET	0	-0.002	0.016	51.060	0.048	0.048	0.000	0.000	0.000	0.000
374	A	415	PHE	0	-0.010	-0.020	45.467	-0.041	-0.041	0.000	0.000	0.000	0.000
375	A	416	VAL	0	0.029	0.022	42.774	0.027	0.027	0.000	0.000	0.000	0.000
376	A	417	GLY	0	0.024	0.015	43.409	0.063	0.063	0.000	0.000	0.000	0.000
377	A	418	GLY	0	0.017	-0.005	39.183	0.103	0.103	0.000	0.000	0.000	0.000
378	A	419	TRP	0	-0.052	-0.029	37.685	-0.070	-0.070	0.000	0.000	0.000	0.000
379	A	420	GLY	0	0.073	0.030	33.621	0.147	0.147	0.000	0.000	0.000	0.000
380	A	421	ASN	0	-0.046	-0.028	32.320	0.098	0.098	0.000	0.000	0.000	0.000
381	A	422	ALA	0	0.085	0.045	29.868	0.163	0.163	0.000	0.000	0.000	0.000
382	A	423	THR	0	0.064	0.045	29.008	0.400	0.400	0.000	0.000	0.000	0.000
383	A	424	GLY	0	0.052	0.025	29.986	0.288	0.288	0.000	0.000	0.000	0.000
384	A	425	ASP	-1	-0.854	-0.905	30.986	9.040	9.040	0.000	0.000	0.000	0.000
385	A	426	GLY	0	0.075	0.027	34.315	-0.090	-0.090	0.000	0.000	0.000	0.000
386	A	427	ASP	-1	-0.784	-0.847	37.841	7.889	7.889	0.000	0.000	0.000	0.000
387	A	428	TYR	0	0.013	0.010	35.045	-0.158	-0.158	0.000	0.000	0.000	0.000
388	A	429	ASN	0	-0.044	-0.019	37.542	-0.249	-0.249	0.000	0.000	0.000	0.000
389	A	430	GLN	0	0.009	-0.021	39.027	0.002	0.002	0.000	0.000	0.000	0.000
390	A	431	TYR	0	-0.003	0.000	41.937	-0.173	-0.173	0.000	0.000	0.000	0.000
391	A	432	ASN	0	-0.038	-0.016	39.169	-0.274	-0.274	0.000	0.000	0.000	0.000
392	A	433	LEU	0	-0.031	-0.011	40.309	-0.132	-0.132	0.000	0.000	0.000	0.000
393	A	434	PHE	0	0.004	-0.022	44.108	-0.143	-0.143	0.000	0.000	0.000	0.000
394	A	435	HIS	0	0.010	0.036	46.557	-0.170	-0.170	0.000	0.000	0.000	0.000
395	A	436	SER	0	-0.024	-0.053	48.448	0.027	0.027	0.000	0.000	0.000	0.000
396	A	437	SER	0	-0.104	-0.070	48.827	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	438	SER	0	-0.024	-0.027	45.661	0.016	0.016	0.000	0.000	0.000	0.000
398	A	439	HIS	0	-0.050	-0.038	47.477	0.034	0.034	0.000	0.000	0.000	0.000
399	A	440	GLY	0	0.012	0.026	49.303	0.032	0.032	0.000	0.000	0.000	0.000
400	A	441	ALA	0	-0.037	-0.052	45.229	0.109	0.109	0.000	0.000	0.000	0.000
401	A	442	THR	0	-0.076	-0.025	43.979	0.203	0.203	0.000	0.000	0.000	0.000
402	A	443	GLY	0	0.053	0.024	43.000	0.219	0.219	0.000	0.000	0.000	0.000
403	A	444	ASN	0	-0.021	0.003	44.104	-0.060	-0.060	0.000	0.000	0.000	0.000
404	A	445	GLN	0	0.002	-0.004	43.907	-0.234	-0.234	0.000	0.000	0.000	0.000
405	A	446	PHE	0	-0.018	-0.007	45.027	-0.126	-0.126	0.000	0.000	0.000	0.000
406	A	447	PHE	0	-0.007	0.001	50.574	-0.143	-0.143	0.000	0.000	0.000	0.000
407	A	448	TYR	0	-0.014	-0.011	50.665	-0.135	-0.135	0.000	0.000	0.000	0.000
408	A	449	SER	0	0.039	0.016	52.242	0.085	0.085	0.000	0.000	0.000	0.000
409	A	450	ASN	0	0.005	0.008	53.355	-0.203	-0.203	0.000	0.000	0.000	0.000
410	A	451	PRO	0	0.070	0.021	53.469	0.106	0.106	0.000	0.000	0.000	0.000
411	A	452	GLU	-1	-0.848	-0.896	53.767	5.912	5.912	0.000	0.000	0.000	0.000
412	A	453	VAL	0	0.040	0.018	48.483	0.095	0.095	0.000	0.000	0.000	0.000
413	A	454	ASP	-1	-0.775	-0.860	49.230	6.412	6.412	0.000	0.000	0.000	0.000
414	A	455	LYS	1	0.790	0.875	49.614	-5.751	-5.751	0.000	0.000	0.000	0.000
415	A	456	LEU	0	0.033	0.020	48.277	0.107	0.107	0.000	0.000	0.000	0.000
416	A	457	ILE	0	-0.020	-0.003	44.383	0.198	0.198	0.000	0.000	0.000	0.000
417	A	458	GLU	-1	-0.860	-0.922	44.970	6.791	6.791	0.000	0.000	0.000	0.000
418	A	459	GLU	-1	-0.928	-0.962	46.543	6.682	6.682	0.000	0.000	0.000	0.000
419	A	460	ALA	0	0.026	0.015	42.540	0.140	0.140	0.000	0.000	0.000	0.000
420	A	461	ARG	1	0.784	0.875	40.818	-7.523	-7.523	0.000	0.000	0.000	0.000
421	A	462	LYS	1	0.793	0.877	41.818	-6.693	-6.693	0.000	0.000	0.000	0.000
422	A	463	GLU	-1	-0.815	-0.883	43.038	7.268	7.268	0.000	0.000	0.000	0.000
423	A	464	LYS	1	0.795	0.887	40.447	-7.111	-7.111	0.000	0.000	0.000	0.000
424	A	465	ASP	-1	-0.803	-0.882	39.538	8.028	8.028	0.000	0.000	0.000	0.000
425	A	466	GLU	-1	-0.847	-0.925	34.475	9.270	9.270	0.000	0.000	0.000	0.000
426	A	467	THR	0	-0.048	-0.045	38.606	0.086	0.086	0.000	0.000	0.000	0.000
427	A	468	LYS	1	0.866	0.919	40.922	-7.044	-7.044	0.000	0.000	0.000	0.000
428	A	469	ARG	1	0.792	0.861	36.154	-8.651	-8.651	0.000	0.000	0.000	0.000
429	A	470	LYS	1	0.822	0.903	34.326	-9.174	-9.174	0.000	0.000	0.000	0.000
430	A	471	GLU	-1	-0.843	-0.905	40.553	7.010	7.010	0.000	0.000	0.000	0.000
431	A	472	LEU	0	0.006	0.012	44.278	-0.095	-0.095	0.000	0.000	0.000	0.000
432	A	473	TYR	0	0.055	0.017	39.239	-0.017	-0.017	0.000	0.000	0.000	0.000
433	A	474	LYS	1	0.781	0.917	42.739	-7.127	-7.127	0.000	0.000	0.000	0.000
434	A	475	GLN	0	0.049	0.020	43.919	-0.032	-0.032	0.000	0.000	0.000	0.000
435	A	476	LEU	0	-0.047	-0.017	44.460	-0.141	-0.141	0.000	0.000	0.000	0.000
436	A	477	GLN	0	0.047	0.011	40.582	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	478	GLU	-1	-0.896	-0.957	45.297	6.677	6.677	0.000	0.000	0.000	0.000
438	A	479	ILE	0	-0.040	-0.014	48.280	-0.168	-0.168	0.000	0.000	0.000	0.000
439	A	480	GLU	-1	-0.754	-0.885	45.680	6.937	6.937	0.000	0.000	0.000	0.000
440	A	481	LEU	0	-0.036	-0.010	44.827	-0.066	-0.066	0.000	0.000	0.000	0.000
441	A	482	LYS	1	0.803	0.903	48.880	-6.024	-6.024	0.000	0.000	0.000	0.000
442	A	483	ASP	-1	-0.829	-0.877	52.036	5.801	5.801	0.000	0.000	0.000	0.000
443	A	484	ALA	0	-0.013	-0.002	50.702	-0.073	-0.073	0.000	0.000	0.000	0.000
444	A	485	LEU	0	0.010	0.011	48.760	-0.049	-0.049	0.000	0.000	0.000	0.000
445	A	486	LEU	0	-0.033	-0.024	43.692	0.033	0.033	0.000	0.000	0.000	0.000
446	A	487	VAL	0	-0.005	0.005	46.703	-0.075	-0.075	0.000	0.000	0.000	0.000
447	A	488	PRO	0	-0.021	-0.008	41.289	0.053	0.053	0.000	0.000	0.000	0.000
448	A	489	ILE	0	-0.039	-0.015	40.073	-0.125	-0.125	0.000	0.000	0.000	0.000
449	A	490	ARG	1	0.804	0.886	33.157	-8.943	-8.943	0.000	0.000	0.000	0.000
450	A	491	GLY	0	0.028	0.014	33.916	-0.051	-0.051	0.000	0.000	0.000	0.000
451	A	492	ILE	0	-0.092	-0.056	31.431	0.006	0.006	0.000	0.000	0.000	0.000
452	A	493	ASN	0	-0.016	-0.018	28.529	0.184	0.184	0.000	0.000	0.000	0.000
453	A	494	HIS	0	-0.043	-0.007	24.931	-0.221	-0.221	0.000	0.000	0.000	0.000
454	A	495	ILE	0	-0.007	-0.013	24.827	0.252	0.252	0.000	0.000	0.000	0.000
455	A	496	ALA	0	-0.028	-0.015	20.742	-0.042	-0.042	0.000	0.000	0.000	0.000
456	A	497	ALA	0	0.031	0.022	21.089	-0.234	-0.234	0.000	0.000	0.000	0.000
457	A	498	THR	0	0.028	0.002	15.574	0.446	0.446	0.000	0.000	0.000	0.000
458	A	499	THR	0	0.034	0.020	13.540	-0.395	-0.395	0.000	0.000	0.000	0.000
459	A	500	LYS	1	0.798	0.881	15.166	-12.559	-12.559	0.000	0.000	0.000	0.000
460	A	501	ASN	0	-0.073	-0.024	11.708	0.544	0.544	0.000	0.000	0.000	0.000
461	A	502	ILE	0	0.012	0.002	10.358	2.039	2.039	0.000	0.000	0.000	0.000
462	A	503	LYS	1	0.897	0.952	7.964	-31.444	-31.444	0.000	0.000	0.000	0.000
463	A	504	GLY	0	0.007	-0.002	10.352	1.513	1.513	0.000	0.000	0.000	0.000
464	A	505	PHE	0	0.038	0.009	11.973	0.040	0.040	0.000	0.000	0.000	0.000
465	A	506	TRP	0	-0.027	-0.026	13.907	-1.856	-1.856	0.000	0.000	0.000	0.000
466	A	507	ILE	0	0.036	0.029	17.296	0.470	0.470	0.000	0.000	0.000	0.000
467	A	508	ASP	-1	-0.787	-0.888	20.291	13.986	13.986	0.000	0.000	0.000	0.000
468	A	509	PRO	0	0.057	0.004	21.956	-0.322	-0.322	0.000	0.000	0.000	0.000
469	A	510	SER	0	-0.058	-0.019	25.040	-0.461	-0.461	0.000	0.000	0.000	0.000
470	A	511	GLY	0	-0.009	0.006	24.648	-0.431	-0.431	0.000	0.000	0.000	0.000
471	A	512	TYR	0	-0.066	-0.033	21.071	-0.028	-0.028	0.000	0.000	0.000	0.000
472	A	513	LEU	0	0.029	0.009	17.321	0.385	0.385	0.000	0.000	0.000	0.000
473	A	514	ARG	1	0.747	0.853	15.944	-16.866	-16.866	0.000	0.000	0.000	0.000
474	A	515	LEU	0	0.052	0.000	10.916	0.026	0.026	0.000	0.000	0.000	0.000
475	A	516	GLU	-1	-0.794	-0.873	10.099	22.988	22.988	0.000	0.000	0.000	0.000
476	A	517	GLY	0	0.038	0.019	8.345	-1.846	-1.846	0.000	0.000	0.000	0.000
477	A	518	VAL	0	-0.093	-0.020	8.463	-0.473	-0.473	0.000	0.000	0.000	0.000
478	A	519	GLU	-1	-0.842	-0.923	4.441	42.077	42.151	-0.001	-0.010	-0.063	0.000
479	A	520	LEU	0	0.005	0.007	5.321	-3.733	-3.733	0.000	0.000	0.000	0.000
480	A	521	GLN	0	-0.015	-0.010	5.865	2.108	2.108	0.000	0.000	0.000	0.000

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