FMO DATABASE

FMODB ID: K29J3

Calculation Name: 5H1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TEQ6

Base Structure: X-ray

Registration Date: 2023-09-26

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	692
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16552586.695493
FMO2-HF: Nuclear repulsion	16280231.818602
FMO2-HF: Total energy	-272354.87689
FMO2-MP2: Total energy	-273145.474203

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
-124.414	-136.704	47.373	-17.77	-17.312	0.187

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.759 / q_NPA : -0.850

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	6	ARG	1	0.765	0.842	1.718	-91.658	-96.346	15.033	-5.115	-5.231	0.053
4	A	7	THR	0	0.053	0.021	5.894	-3.288	-3.288	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.020	0.009	9.527	1.336	1.336	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.016	0.010	12.319	-1.228	-1.228	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.041	0.010	14.911	-0.734	-0.734	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.067	-0.053	18.687	0.172	0.172	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.000	-0.002	19.992	-0.398	-0.398	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.053	-0.021	22.533	-0.291	-0.291	0.000	0.000	0.000	0.000
11	A	14	TRP	0	-0.017	-0.007	25.422	-0.407	-0.407	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.042	-0.030	28.789	-0.274	-0.274	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.005	0.010	29.391	-0.350	-0.350	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.008	0.009	30.075	0.330	0.330	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.814	0.902	28.383	-10.289	-10.289	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.021	-0.002	26.610	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.003	-0.009	22.241	0.662	0.662	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.762	-0.860	22.498	11.927	11.927	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.020	-0.017	20.494	0.925	0.925	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.025	-0.007	20.239	-0.966	-0.966	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.024	-0.003	20.097	0.905	0.905	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.004	0.019	18.336	0.120	0.120	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.081	0.018	15.635	0.467	0.467	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.102	-0.049	15.057	1.878	1.878	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.062	0.025	16.157	-1.395	-1.395	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.027	0.014	16.930	1.109	1.109	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.016	-0.028	15.896	-0.816	-0.816	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.024	0.031	20.423	0.450	0.450	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.010	-0.006	20.346	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.867	0.950	21.688	-13.194	-13.194	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.015	0.015	24.359	-0.214	-0.214	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.074	-0.053	20.399	-0.428	-0.428	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.003	0.003	19.974	-0.276	-0.276	0.000	0.000	0.000	0.000
34	A	37	PHE	0	0.016	0.012	14.726	0.489	0.489	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.001	-0.003	14.871	-0.613	-0.613	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.003	-0.014	11.479	1.916	1.916	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.941	0.985	10.823	-25.203	-25.203	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.010	-0.016	11.137	2.368	2.368	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.070	0.050	12.623	-1.680	-1.680	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.003	-0.003	11.385	3.144	3.144	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.037	0.027	10.146	3.082	3.082	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.090	-0.040	8.303	0.719	0.719	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.008	0.009	6.137	6.979	6.979	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.782	-0.832	4.359	84.341	84.722	-0.001	-0.018	-0.361	0.000
45	A	48	SER	0	0.035	0.018	5.000	-8.101	-8.022	-0.001	0.000	-0.078	0.000
46	A	49	PRO	0	0.006	-0.013	7.035	-1.777	-1.777	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.037	-0.006	9.605	-2.847	-2.847	0.000	0.000	0.000	0.000
48	A	51	THR	0	0.008	-0.011	5.780	-4.505	-4.505	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.006	-0.001	8.748	-1.005	-1.005	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.033	0.032	8.844	3.697	3.697	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.027	-0.032	8.838	-2.708	-2.708	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.803	0.863	1.754	-118.556	-129.228	29.540	-10.593	-8.275	0.120
53	A	56	VAL	0	-0.012	-0.008	7.862	-4.154	-4.154	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.039	-0.025	8.207	3.134	3.134	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.004	-0.003	10.192	-1.065	-1.065	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.795	-0.867	13.333	16.501	16.501	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.014	0.011	16.720	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.008	-0.012	19.615	-0.277	-0.277	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.046	0.004	22.409	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	63	HIS	0	-0.047	0.001	26.140	-0.187	-0.187	0.000	0.000	0.000	0.000
61	A	64	THR	0	-0.020	-0.022	27.072	0.243	0.243	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.928	-0.961	29.444	9.607	9.607	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.766	0.843	28.324	-9.442	-9.442	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.013	0.013	25.338	-0.322	-0.322	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.014	-0.015	27.803	0.380	0.380	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.022	-0.009	28.942	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	70	PHE	0	-0.022	-0.016	22.001	0.105	0.105	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.070	-0.036	26.598	-0.289	-0.289	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.031	0.000	19.690	0.132	0.132	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.012	0.008	25.840	-0.720	-0.720	0.000	0.000	0.000	0.000
71	A	74	HIS	1	0.798	0.868	25.741	-11.884	-11.884	0.000	0.000	0.000	0.000
72	A	75	HIS	0	0.006	0.004	28.212	-0.157	-0.157	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.033	0.007	27.772	0.385	0.385	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.012	-0.012	26.622	-0.383	-0.383	0.000	0.000	0.000	0.000
75	A	78	GLN	0	0.048	0.031	26.371	-0.235	-0.235	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.039	0.026	22.848	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	80	ASN	0	0.018	0.007	21.598	0.106	0.106	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.001	0.014	22.543	0.103	0.103	0.000	0.000	0.000	0.000
79	A	82	CYS	0	-0.052	-0.013	23.560	0.276	0.276	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.027	0.016	25.966	-0.321	-0.321	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.018	-0.028	25.374	0.433	0.433	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.000	-0.004	28.445	-0.334	-0.334	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.025	-0.015	29.681	0.227	0.227	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.750	-0.837	31.530	9.150	9.150	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.768	-0.841	30.898	9.855	9.855	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.007	0.008	34.192	-0.196	-0.196	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.078	-0.054	32.349	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.013	-0.029	32.391	0.220	0.220	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.789	0.890	28.199	-10.433	-10.433	0.000	0.000	0.000	0.000
90	A	93	ILE	0	0.008	0.000	28.965	0.235	0.235	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.013	-0.034	23.823	0.126	0.126	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.790	-0.889	22.700	13.941	13.941	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.005	-0.007	18.516	0.374	0.374	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.942	-0.960	18.021	17.070	17.070	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.000	-0.013	18.531	0.733	0.733	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.796	0.904	15.169	-19.164	-19.164	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.012	-0.004	20.163	-0.340	-0.340	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.020	-0.011	23.894	0.031	0.031	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.040	-0.018	27.023	-0.176	-0.176	0.000	0.000	0.000	0.000
100	A	103	THR	0	0.006	-0.006	29.324	-0.399	-0.399	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.804	-0.893	31.463	10.175	10.175	0.000	0.000	0.000	0.000
102	A	105	HIS	0	-0.006	0.017	33.703	-0.444	-0.444	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.066	0.021	35.920	0.233	0.233	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.000	0.008	38.468	-0.211	-0.211	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.068	-0.023	38.051	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.004	-0.004	41.097	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	110	HIS	0	-0.039	-0.015	41.539	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.008	-0.024	37.066	0.099	0.099	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.021	0.020	35.023	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.041	-0.028	35.010	0.260	0.260	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.009	-0.007	31.824	0.299	0.299	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.001	0.003	29.676	-0.336	-0.336	0.000	0.000	0.000	0.000
113	A	116	HIS	0	0.007	0.008	31.131	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	TRP	0	0.041	0.032	28.916	-0.144	-0.144	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.034	0.011	32.332	0.105	0.105	0.000	0.000	0.000	0.000
116	A	119	PRO	0	-0.038	-0.026	32.907	0.171	0.171	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.765	0.869	33.914	-8.126	-8.126	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.030	0.020	36.602	-0.187	-0.187	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.867	0.923	30.908	-10.224	-10.224	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.830	-0.928	33.194	9.042	9.042	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.036	0.008	35.218	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.002	0.005	32.127	0.235	0.235	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.005	-0.007	35.118	-0.321	-0.321	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.017	-0.015	35.449	0.330	0.330	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.025	0.004	37.066	-0.294	-0.294	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.785	-0.885	38.154	7.846	7.846	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.816	-0.910	39.665	7.824	7.824	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.890	0.960	42.173	-7.186	-7.186	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.027	0.026	44.210	-0.177	-0.177	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.056	-0.020	43.947	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.003	-0.019	41.126	0.236	0.236	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.024	0.005	40.048	-0.226	-0.226	0.000	0.000	0.000	0.000
133	A	136	CYS	0	-0.027	0.011	39.609	0.239	0.239	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.006	-0.028	34.493	-0.136	-0.136	0.000	0.000	0.000	0.000
135	A	138	TRP	0	0.005	0.006	37.197	0.200	0.200	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.070	0.026	31.743	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.076	-0.038	33.917	0.227	0.227	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.816	0.885	36.454	-7.844	-7.844	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.050	-0.013	39.055	-0.075	-0.075	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.754	-0.837	40.524	7.108	7.108	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.079	-0.053	41.075	0.214	0.214	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.038	-0.023	42.970	-0.255	-0.255	0.000	0.000	0.000	0.000
143	A	146	HIS	0	0.030	0.034	44.164	0.251	0.251	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.006	-0.009	44.083	-0.152	-0.152	0.000	0.000	0.000	0.000
145	A	148	PHE	0	-0.024	-0.015	46.264	0.075	0.075	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.007	0.016	46.305	-0.107	-0.107	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.745	-0.840	48.727	6.253	6.253	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.002	0.013	48.747	0.143	0.143	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.784	0.861	46.973	-6.538	-6.538	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.043	-0.029	41.739	0.068	0.068	0.000	0.000	0.000	0.000
151	A	154	ILE	0	0.000	0.020	39.148	0.030	0.030	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.046	-0.027	38.165	0.101	0.101	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.061	-0.021	36.064	0.270	0.270	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.023	0.023	35.939	-0.308	-0.308	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.037	-0.026	34.278	0.442	0.442	0.000	0.000	0.000	0.000
156	A	159	CYS	0	0.020	0.028	35.933	-0.346	-0.346	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.002	-0.004	36.694	0.238	0.238	0.000	0.000	0.000	0.000
158	A	161	PRO	0	-0.022	-0.014	35.225	0.085	0.085	0.000	0.000	0.000	0.000
159	A	162	HIS	0	-0.028	-0.014	37.022	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	163	HIS	0	0.004	-0.012	40.529	0.023	0.023	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.782	-0.879	40.569	7.888	7.888	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.864	-0.929	41.538	7.333	7.333	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.059	-0.015	43.084	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.016	-0.001	39.364	0.285	0.285	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.014	0.007	39.998	-0.249	-0.249	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.003	-0.009	39.914	0.257	0.257	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.037	0.009	40.561	-0.199	-0.199	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.014	0.007	41.021	0.181	0.181	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.886	0.939	41.522	-7.694	-7.694	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.811	-0.910	43.117	6.872	6.872	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.001	0.021	44.829	-0.150	-0.150	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.046	-0.023	45.914	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.044	0.008	42.947	0.220	0.220	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.050	-0.024	44.704	-0.229	-0.229	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.018	-0.012	44.067	0.225	0.225	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.023	-0.010	44.066	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.761	-0.867	45.583	6.891	6.891	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.008	-0.022	42.300	-0.125	-0.125	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.040	-0.020	46.348	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.772	0.885	48.707	-6.300	-6.300	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.922	0.950	49.758	-6.133	-6.133	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.033	0.016	47.948	0.004	0.004	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.839	-0.909	48.889	6.072	6.072	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.003	-0.015	49.793	0.135	0.135	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.013	0.014	48.830	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	189	HIS	0	-0.012	-0.006	48.321	-0.129	-0.129	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.860	0.896	48.932	-6.254	-6.254	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.041	-0.006	45.090	-0.149	-0.149	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.886	0.933	48.082	-6.109	-6.109	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.020	-0.008	49.609	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	194	HIS	0	-0.036	-0.012	42.258	0.075	0.075	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.865	-0.915	46.473	6.577	6.577	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.795	-0.879	43.748	7.404	7.404	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.784	-0.845	39.304	8.381	8.381	0.000	0.000	0.000	0.000
195	A	198	ILE	0	-0.021	0.001	39.066	0.124	0.124	0.000	0.000	0.000	0.000
196	A	199	HIS	0	-0.035	-0.027	34.843	0.185	0.185	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.010	-0.001	32.604	0.268	0.268	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.043	0.014	35.282	-0.317	-0.317	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.013	0.017	34.226	0.256	0.256	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.036	-0.012	35.926	-0.336	-0.336	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.033	-0.010	36.499	0.287	0.287	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.015	-0.005	33.902	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	206	LEU	0	-0.006	0.008	36.042	0.061	0.061	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.021	0.022	39.102	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.060	0.032	42.376	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.752	-0.837	44.792	6.847	6.847	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.830	-0.909	46.202	6.856	6.856	0.000	0.000	0.000	0.000
208	A	211	CYS	0	-0.050	-0.015	41.331	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.053	-0.026	42.011	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	239	GLY	0	0.020	0.007	48.263	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	240	CYS	0	-0.013	-0.025	43.156	0.061	0.061	0.000	0.000	0.000	0.000
212	A	241	TYR	0	-0.004	-0.008	42.409	-0.207	-0.207	0.000	0.000	0.000	0.000
213	A	242	LEU	0	-0.001	0.004	40.292	0.195	0.195	0.000	0.000	0.000	0.000
214	A	243	ALA	0	-0.009	0.003	37.970	-0.228	-0.228	0.000	0.000	0.000	0.000
215	A	244	THR	0	0.012	0.000	38.740	0.126	0.126	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.048	0.026	37.569	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	246	SER	0	0.012	-0.001	38.593	0.025	0.025	0.000	0.000	0.000	0.000
218	A	247	LYS	1	0.842	0.905	39.640	-7.519	-7.519	0.000	0.000	0.000	0.000
219	A	248	ASP	-1	-0.712	-0.791	40.501	7.466	7.466	0.000	0.000	0.000	0.000
220	A	249	GLN	0	-0.020	-0.030	40.240	-0.265	-0.265	0.000	0.000	0.000	0.000
221	A	250	THR	0	-0.095	-0.067	41.312	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	251	ILE	0	0.056	0.022	36.952	0.150	0.150	0.000	0.000	0.000	0.000
223	A	252	ARG	1	0.747	0.861	40.728	-7.253	-7.253	0.000	0.000	0.000	0.000
224	A	253	ILE	0	0.044	0.021	40.534	0.167	0.167	0.000	0.000	0.000	0.000
225	A	254	TRP	0	-0.020	-0.026	43.322	-0.379	-0.379	0.000	0.000	0.000	0.000
226	A	255	SER	0	-0.057	-0.054	45.241	0.087	0.087	0.000	0.000	0.000	0.000
227	A	257	SER	0	-0.010	-0.026	48.191	-0.148	-0.148	0.000	0.000	0.000	0.000
228	A	258	ARG	1	0.845	0.919	50.047	-6.604	-6.604	0.000	0.000	0.000	0.000
229	A	259	GLY	0	0.065	0.045	50.798	-0.098	-0.098	0.000	0.000	0.000	0.000
230	A	260	ARG	1	0.849	0.919	50.871	-6.184	-6.184	0.000	0.000	0.000	0.000
231	A	261	GLY	0	0.059	0.032	48.202	0.131	0.131	0.000	0.000	0.000	0.000
232	A	262	VAL	0	-0.085	-0.051	46.476	-0.190	-0.190	0.000	0.000	0.000	0.000
233	A	263	MET	0	-0.007	0.015	43.585	0.016	0.016	0.000	0.000	0.000	0.000
234	A	264	ILE	0	0.022	0.018	45.239	0.072	0.072	0.000	0.000	0.000	0.000
235	A	265	LEU	0	0.005	0.016	40.189	-0.141	-0.141	0.000	0.000	0.000	0.000
236	A	266	LYS	1	0.898	0.937	42.453	-7.328	-7.328	0.000	0.000	0.000	0.000
237	A	267	LEU	0	0.010	0.010	36.606	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	268	PRO	0	0.002	0.018	37.706	-0.223	-0.223	0.000	0.000	0.000	0.000
239	A	269	PHE	0	0.005	-0.011	38.815	0.221	0.221	0.000	0.000	0.000	0.000
240	A	270	LEU	0	-0.002	-0.002	35.232	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	271	LYS	1	0.891	0.945	35.676	-8.981	-8.981	0.000	0.000	0.000	0.000
242	A	272	ARG	1	0.991	0.987	33.609	-9.218	-9.218	0.000	0.000	0.000	0.000
243	A	273	ARG	1	0.793	0.878	28.823	-11.244	-11.244	0.000	0.000	0.000	0.000
244	A	274	GLY	0	0.050	0.029	28.653	0.269	0.269	0.000	0.000	0.000	0.000
245	A	275	GLY	0	-0.032	-0.002	28.591	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	276	GLY	0	0.005	0.003	29.214	-0.429	-0.429	0.000	0.000	0.000	0.000
247	A	277	ILE	0	-0.026	-0.013	29.736	0.312	0.312	0.000	0.000	0.000	0.000
248	A	278	ASP	-1	-0.766	-0.859	31.099	8.926	8.926	0.000	0.000	0.000	0.000
249	A	279	PRO	0	-0.003	-0.022	33.092	0.027	0.027	0.000	0.000	0.000	0.000
250	A	280	THR	0	-0.108	-0.076	35.791	-0.192	-0.192	0.000	0.000	0.000	0.000
251	A	281	VAL	0	0.008	0.015	31.679	-0.142	-0.142	0.000	0.000	0.000	0.000
252	A	282	LYS	1	0.980	0.991	34.935	-7.800	-7.800	0.000	0.000	0.000	0.000
253	A	283	GLU	-1	-0.770	-0.875	32.738	10.271	10.271	0.000	0.000	0.000	0.000
254	A	284	ARG	1	0.739	0.837	35.859	-8.867	-8.867	0.000	0.000	0.000	0.000
255	A	285	LEU	0	-0.008	0.001	35.225	0.223	0.223	0.000	0.000	0.000	0.000
256	A	286	TRP	0	0.045	0.020	31.752	-0.245	-0.245	0.000	0.000	0.000	0.000
257	A	287	LEU	0	-0.044	-0.010	33.300	0.251	0.251	0.000	0.000	0.000	0.000
258	A	288	THR	0	0.032	0.012	29.119	-0.216	-0.216	0.000	0.000	0.000	0.000
259	A	289	LEU	0	-0.021	-0.034	32.016	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	290	HIS	0	0.057	0.029	28.091	0.125	0.125	0.000	0.000	0.000	0.000
261	A	291	TRP	0	0.020	-0.002	30.860	-0.257	-0.257	0.000	0.000	0.000	0.000
262	A	292	PRO	0	-0.033	-0.008	29.891	0.154	0.154	0.000	0.000	0.000	0.000
263	A	293	SER	0	0.055	0.002	29.968	-0.223	-0.223	0.000	0.000	0.000	0.000
264	A	294	ASN	0	-0.005	0.015	28.092	-0.463	-0.463	0.000	0.000	0.000	0.000
265	A	295	GLN	0	-0.014	-0.008	30.532	-0.352	-0.352	0.000	0.000	0.000	0.000
266	A	296	PRO	0	0.070	0.030	34.158	-0.112	-0.112	0.000	0.000	0.000	0.000
267	A	297	THR	0	0.000	0.014	36.903	-0.071	-0.071	0.000	0.000	0.000	0.000
268	A	298	GLN	0	-0.046	-0.017	34.598	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	299	LEU	0	-0.010	0.000	34.526	0.057	0.057	0.000	0.000	0.000	0.000
270	A	300	VAL	0	-0.008	-0.002	28.692	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	301	SER	0	0.002	-0.009	32.114	-0.145	-0.145	0.000	0.000	0.000	0.000
272	A	302	SER	0	0.024	0.028	30.143	0.200	0.200	0.000	0.000	0.000	0.000
273	A	303	CYS	0	-0.014	0.028	31.500	-0.530	-0.530	0.000	0.000	0.000	0.000
274	A	304	PHE	0	0.022	-0.031	33.032	0.161	0.161	0.000	0.000	0.000	0.000
275	A	305	GLY	0	-0.015	-0.008	32.025	0.072	0.072	0.000	0.000	0.000	0.000
276	A	306	GLY	0	0.008	0.012	28.647	0.294	0.294	0.000	0.000	0.000	0.000
277	A	307	GLU	-1	-0.799	-0.874	28.208	11.274	11.274	0.000	0.000	0.000	0.000
278	A	308	LEU	0	0.001	0.006	25.342	-0.239	-0.239	0.000	0.000	0.000	0.000
279	A	309	LEU	0	-0.030	-0.018	29.675	-0.143	-0.143	0.000	0.000	0.000	0.000
280	A	310	GLN	0	0.019	0.002	31.416	0.381	0.381	0.000	0.000	0.000	0.000
281	A	311	TRP	0	-0.058	-0.055	33.175	-0.405	-0.405	0.000	0.000	0.000	0.000
282	A	312	ASP	-1	-0.772	-0.886	36.773	8.290	8.290	0.000	0.000	0.000	0.000
283	A	313	LEU	0	-0.010	-0.012	38.918	-0.254	-0.254	0.000	0.000	0.000	0.000
284	A	314	THR	0	-0.015	-0.025	41.356	-0.271	-0.271	0.000	0.000	0.000	0.000
285	A	315	GLN	0	-0.034	-0.011	42.371	-0.322	-0.322	0.000	0.000	0.000	0.000
286	A	316	SER	0	0.026	0.004	44.200	-0.071	-0.071	0.000	0.000	0.000	0.000
287	A	317	TRP	0	-0.001	-0.005	45.072	-0.057	-0.057	0.000	0.000	0.000	0.000
288	A	318	ARG	1	0.909	0.952	42.770	-7.592	-7.592	0.000	0.000	0.000	0.000
289	A	319	ARG	1	0.882	0.941	43.432	-6.976	-6.976	0.000	0.000	0.000	0.000
290	A	320	LYS	1	0.846	0.945	36.931	-8.668	-8.668	0.000	0.000	0.000	0.000
291	A	321	TYR	0	0.029	0.016	36.339	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	322	THR	0	0.011	0.000	32.791	-0.295	-0.295	0.000	0.000	0.000	0.000
293	A	323	LEU	0	-0.010	0.009	31.595	0.106	0.106	0.000	0.000	0.000	0.000
294	A	324	PHE	0	0.051	0.020	25.412	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	325	SER	0	0.009	-0.012	25.071	0.103	0.103	0.000	0.000	0.000	0.000
296	A	326	ALA	0	-0.046	-0.012	27.121	-0.126	-0.126	0.000	0.000	0.000	0.000
297	A	327	SER	0	-0.011	-0.006	28.832	-0.328	-0.328	0.000	0.000	0.000	0.000
298	A	328	SER	0	-0.005	0.004	25.231	0.154	0.154	0.000	0.000	0.000	0.000
299	A	329	GLU	-1	-0.804	-0.900	26.854	10.829	10.829	0.000	0.000	0.000	0.000
300	A	330	GLY	0	-0.024	-0.025	24.830	0.411	0.411	0.000	0.000	0.000	0.000
301	A	331	GLN	0	0.016	0.017	20.730	1.032	1.032	0.000	0.000	0.000	0.000
302	A	332	ASN	0	-0.067	-0.029	22.945	0.492	0.492	0.000	0.000	0.000	0.000
303	A	333	HIS	0	0.000	0.007	22.042	0.466	0.466	0.000	0.000	0.000	0.000
304	A	334	SER	0	-0.055	-0.029	25.700	-0.486	-0.486	0.000	0.000	0.000	0.000
305	A	335	ARG	1	0.758	0.850	27.949	-10.747	-10.747	0.000	0.000	0.000	0.000
306	A	336	ILE	0	-0.043	-0.022	28.502	0.269	0.269	0.000	0.000	0.000	0.000
307	A	337	VAL	0	0.040	0.033	25.814	0.256	0.256	0.000	0.000	0.000	0.000
308	A	338	PHE	0	-0.002	-0.009	26.920	-0.541	-0.541	0.000	0.000	0.000	0.000
309	A	339	ASN	0	-0.028	-0.017	25.456	-0.095	-0.095	0.000	0.000	0.000	0.000
310	A	340	LEU	0	0.027	0.006	25.252	0.283	0.283	0.000	0.000	0.000	0.000
311	A	341	CYS	0	-0.019	0.009	22.140	-0.336	-0.336	0.000	0.000	0.000	0.000
312	A	342	PRO	0	-0.005	0.003	22.446	0.628	0.628	0.000	0.000	0.000	0.000
313	A	343	LEU	0	-0.032	-0.018	17.174	0.047	0.047	0.000	0.000	0.000	0.000
314	A	344	GLN	0	-0.037	-0.021	20.536	0.042	0.042	0.000	0.000	0.000	0.000
315	A	345	THR	0	-0.040	-0.059	16.543	-0.242	-0.242	0.000	0.000	0.000	0.000
316	A	346	GLU	-1	-0.874	-0.952	14.700	20.465	20.465	0.000	0.000	0.000	0.000
317	A	347	ASP	-1	-0.900	-0.920	16.858	19.445	19.445	0.000	0.000	0.000	0.000
318	A	348	ASP	-1	-0.882	-0.928	19.131	13.343	13.343	0.000	0.000	0.000	0.000
319	A	349	LYS	1	0.867	0.930	18.365	-16.492	-16.492	0.000	0.000	0.000	0.000
320	A	350	GLN	0	0.022	0.008	20.833	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	351	LEU	0	0.019	0.006	16.708	-0.314	-0.314	0.000	0.000	0.000	0.000
322	A	352	LEU	0	-0.043	-0.019	21.033	-0.695	-0.695	0.000	0.000	0.000	0.000
323	A	353	LEU	0	0.005	0.007	16.551	0.477	0.477	0.000	0.000	0.000	0.000
324	A	354	SER	0	0.003	-0.008	20.877	-0.791	-0.791	0.000	0.000	0.000	0.000
325	A	355	THR	0	0.028	0.016	20.979	0.568	0.568	0.000	0.000	0.000	0.000
326	A	356	SER	0	0.037	0.018	23.066	-0.903	-0.903	0.000	0.000	0.000	0.000
327	A	357	MET	0	-0.007	-0.001	24.734	0.164	0.164	0.000	0.000	0.000	0.000
328	A	358	ASP	-1	-0.811	-0.910	23.642	13.296	13.296	0.000	0.000	0.000	0.000
329	A	359	ARG	1	0.889	0.955	21.320	-12.652	-12.652	0.000	0.000	0.000	0.000
330	A	360	ASP	-1	-0.807	-0.866	19.125	17.197	17.197	0.000	0.000	0.000	0.000
331	A	361	VAL	0	-0.033	-0.019	16.904	-0.949	-0.949	0.000	0.000	0.000	0.000
332	A	362	LYS	1	0.801	0.891	17.572	-14.678	-14.678	0.000	0.000	0.000	0.000
333	A	363	CYS	0	0.027	0.021	16.540	-0.285	-0.285	0.000	0.000	0.000	0.000
334	A	364	TRP	0	-0.043	-0.022	18.525	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	365	ASP	-1	-0.751	-0.862	20.937	14.955	14.955	0.000	0.000	0.000	0.000
336	A	366	ILE	0	-0.032	-0.029	22.353	-0.693	-0.693	0.000	0.000	0.000	0.000
337	A	367	ALA	0	-0.045	-0.016	25.103	-0.573	-0.573	0.000	0.000	0.000	0.000
338	A	368	THR	0	-0.049	-0.054	24.344	-0.319	-0.319	0.000	0.000	0.000	0.000
339	A	369	LEU	0	-0.048	-0.016	26.149	-0.356	-0.356	0.000	0.000	0.000	0.000
340	A	370	GLU	-1	-0.864	-0.899	22.896	13.292	13.292	0.000	0.000	0.000	0.000
341	A	371	CYS	0	-0.060	-0.029	19.465	0.588	0.588	0.000	0.000	0.000	0.000
342	A	372	SER	0	-0.010	-0.012	16.794	0.140	0.140	0.000	0.000	0.000	0.000
343	A	373	TRP	0	0.033	-0.003	13.438	1.569	1.569	0.000	0.000	0.000	0.000
344	A	374	THR	0	-0.015	-0.006	14.714	-1.794	-1.794	0.000	0.000	0.000	0.000
345	A	375	LEU	0	-0.022	0.005	11.681	1.754	1.754	0.000	0.000	0.000	0.000
346	A	376	PRO	0	0.037	0.030	13.766	-1.167	-1.167	0.000	0.000	0.000	0.000
347	A	377	SER	0	-0.027	-0.027	15.409	0.607	0.607	0.000	0.000	0.000	0.000
348	A	378	LEU	0	-0.030	-0.009	16.113	-0.883	-0.883	0.000	0.000	0.000	0.000
349	A	379	GLY	0	0.028	-0.011	19.719	-0.081	-0.081	0.000	0.000	0.000	0.000
350	A	380	GLY	0	-0.014	-0.015	22.508	-0.713	-0.713	0.000	0.000	0.000	0.000
351	A	381	PHE	0	-0.054	-0.022	22.025	0.554	0.554	0.000	0.000	0.000	0.000
352	A	382	ALA	0	0.036	0.032	18.447	-0.214	-0.214	0.000	0.000	0.000	0.000
353	A	383	TYR	0	0.010	-0.012	20.428	0.005	0.005	0.000	0.000	0.000	0.000
354	A	384	SER	0	0.006	-0.021	21.108	-0.072	-0.072	0.000	0.000	0.000	0.000
355	A	385	LEU	0	0.004	0.002	14.630	0.467	0.467	0.000	0.000	0.000	0.000
356	A	386	ALA	0	0.016	0.009	18.400	-0.493	-0.493	0.000	0.000	0.000	0.000
357	A	387	PHE	0	0.022	0.014	11.436	0.282	0.282	0.000	0.000	0.000	0.000
358	A	388	SER	0	0.016	0.018	17.444	-0.969	-0.969	0.000	0.000	0.000	0.000
359	A	389	SER	0	-0.040	-0.029	18.980	0.561	0.561	0.000	0.000	0.000	0.000
360	A	390	VAL	0	-0.036	-0.014	21.411	-0.236	-0.236	0.000	0.000	0.000	0.000
361	A	391	ASP	-1	-0.849	-0.890	18.500	16.143	16.143	0.000	0.000	0.000	0.000
362	A	392	ILE	0	0.001	-0.005	15.007	0.609	0.609	0.000	0.000	0.000	0.000
363	A	393	GLY	0	0.030	0.004	13.341	1.099	1.099	0.000	0.000	0.000	0.000
364	A	394	SER	0	-0.024	-0.029	13.866	1.431	1.431	0.000	0.000	0.000	0.000
365	A	395	LEU	0	-0.061	-0.013	12.463	-0.917	-0.917	0.000	0.000	0.000	0.000
366	A	396	ALA	0	0.010	0.004	15.882	0.238	0.238	0.000	0.000	0.000	0.000
367	A	397	ILE	0	-0.005	-0.015	14.940	0.313	0.313	0.000	0.000	0.000	0.000
368	A	398	GLY	0	0.027	0.010	19.162	-0.493	-0.493	0.000	0.000	0.000	0.000
369	A	399	VAL	0	0.023	-0.003	20.152	0.297	0.297	0.000	0.000	0.000	0.000
370	A	400	GLY	0	-0.038	-0.026	22.910	-0.585	-0.585	0.000	0.000	0.000	0.000
371	A	401	ASP	-1	-0.782	-0.869	23.114	13.116	13.116	0.000	0.000	0.000	0.000
372	A	402	GLY	0	0.006	0.018	26.348	-0.105	-0.105	0.000	0.000	0.000	0.000
373	A	403	MET	0	-0.074	-0.044	23.224	-0.416	-0.416	0.000	0.000	0.000	0.000
374	A	404	ILE	0	0.027	0.035	22.532	0.433	0.433	0.000	0.000	0.000	0.000
375	A	405	ARG	1	0.745	0.839	18.235	-14.640	-14.640	0.000	0.000	0.000	0.000
376	A	406	VAL	0	0.017	0.005	18.043	-0.325	-0.325	0.000	0.000	0.000	0.000
377	A	407	TRP	0	-0.019	-0.013	8.435	-0.778	-0.778	0.000	0.000	0.000	0.000
378	A	408	ASN	0	0.025	0.009	14.008	0.255	0.255	0.000	0.000	0.000	0.000
379	A	409	THR	0	-0.050	-0.053	9.508	1.619	1.619	0.000	0.000	0.000	0.000
380	A	410	LEU	0	-0.012	0.003	8.901	3.168	3.168	0.000	0.000	0.000	0.000
381	A	411	SER	0	-0.070	-0.043	10.799	-0.727	-0.727	0.000	0.000	0.000	0.000
382	A	412	ILE	0	0.004	-0.002	10.262	2.489	2.489	0.000	0.000	0.000	0.000
383	A	413	LYS	1	0.862	0.927	10.302	-22.652	-22.652	0.000	0.000	0.000	0.000
384	A	414	ASN	0	-0.002	-0.009	10.088	1.638	1.638	0.000	0.000	0.000	0.000
385	A	415	ASN	0	0.028	0.018	4.931	2.475	2.564	-0.001	-0.002	-0.085	0.000
386	A	416	TYR	0	-0.020	-0.030	7.872	0.777	0.777	0.000	0.000	0.000	0.000
387	A	417	ASP	-1	-0.796	-0.855	11.029	17.711	17.711	0.000	0.000	0.000	0.000
388	A	418	VAL	0	-0.031	-0.020	13.467	-0.772	-0.772	0.000	0.000	0.000	0.000
389	A	419	LYS	1	0.861	0.931	15.737	-17.928	-17.928	0.000	0.000	0.000	0.000
390	A	420	ASN	0	0.025	0.002	19.581	0.267	0.267	0.000	0.000	0.000	0.000
391	A	421	PHE	0	0.024	0.011	21.798	-0.440	-0.440	0.000	0.000	0.000	0.000
392	A	422	TRP	0	0.050	0.009	25.416	-0.269	-0.269	0.000	0.000	0.000	0.000
393	A	423	GLN	0	-0.041	-0.023	28.390	-0.619	-0.619	0.000	0.000	0.000	0.000
394	A	424	GLY	0	0.036	0.004	31.127	0.138	0.138	0.000	0.000	0.000	0.000
395	A	425	VAL	0	0.003	0.020	27.694	-0.156	-0.156	0.000	0.000	0.000	0.000
396	A	426	LYS	1	0.873	0.954	30.646	-9.275	-9.275	0.000	0.000	0.000	0.000
397	A	427	SER	0	-0.063	-0.054	31.456	0.118	0.118	0.000	0.000	0.000	0.000
398	A	428	LYS	1	0.857	0.921	28.121	-9.484	-9.484	0.000	0.000	0.000	0.000
399	A	429	VAL	0	0.011	0.011	24.939	-0.284	-0.284	0.000	0.000	0.000	0.000
400	A	430	THR	0	-0.024	-0.035	25.379	0.412	0.412	0.000	0.000	0.000	0.000
401	A	431	ALA	0	-0.003	0.017	25.838	0.293	0.293	0.000	0.000	0.000	0.000
402	A	432	LEU	0	0.005	-0.018	22.027	-0.124	-0.124	0.000	0.000	0.000	0.000
403	A	433	CYS	0	-0.015	-0.011	24.008	0.124	0.124	0.000	0.000	0.000	0.000
404	A	434	TRP	0	0.011	0.012	19.714	-0.551	-0.551	0.000	0.000	0.000	0.000
405	A	435	HIS	0	0.054	0.040	24.690	-0.022	-0.022	0.000	0.000	0.000	0.000
406	A	436	PRO	0	-0.003	-0.003	25.862	0.262	0.262	0.000	0.000	0.000	0.000
407	A	437	THR	0	0.002	0.000	26.175	0.154	0.154	0.000	0.000	0.000	0.000
408	A	438	LYS	1	0.793	0.877	28.096	-10.288	-10.288	0.000	0.000	0.000	0.000
409	A	439	GLU	-1	-0.742	-0.863	25.194	11.940	11.940	0.000	0.000	0.000	0.000
410	A	440	GLY	0	0.026	0.025	24.713	-0.411	-0.411	0.000	0.000	0.000	0.000
411	A	441	CYS	0	-0.095	-0.025	25.933	-0.057	-0.057	0.000	0.000	0.000	0.000
412	A	442	LEU	0	0.010	0.006	22.994	0.222	0.222	0.000	0.000	0.000	0.000
413	A	443	ALA	0	0.020	0.015	26.656	-0.290	-0.290	0.000	0.000	0.000	0.000
414	A	444	PHE	0	-0.010	-0.018	26.992	0.468	0.468	0.000	0.000	0.000	0.000
415	A	445	GLY	0	0.039	0.014	28.648	-0.460	-0.460	0.000	0.000	0.000	0.000
416	A	446	THR	0	-0.022	-0.025	29.080	0.426	0.426	0.000	0.000	0.000	0.000
417	A	447	ASP	-1	-0.763	-0.891	31.121	9.306	9.306	0.000	0.000	0.000	0.000
418	A	448	ASP	-1	-0.750	-0.811	32.770	8.779	8.779	0.000	0.000	0.000	0.000
419	A	449	GLY	0	-0.005	0.011	34.958	-0.228	-0.228	0.000	0.000	0.000	0.000
420	A	450	LYS	1	0.827	0.911	33.462	-9.234	-9.234	0.000	0.000	0.000	0.000
421	A	451	VAL	0	0.025	0.001	32.846	0.268	0.268	0.000	0.000	0.000	0.000
422	A	452	GLY	0	0.005	0.005	32.513	-0.309	-0.309	0.000	0.000	0.000	0.000
423	A	453	LEU	0	-0.030	-0.005	31.042	0.268	0.268	0.000	0.000	0.000	0.000
424	A	454	TYR	0	0.021	-0.007	27.508	-0.113	-0.113	0.000	0.000	0.000	0.000
425	A	455	ASP	-1	-0.830	-0.903	28.754	10.452	10.452	0.000	0.000	0.000	0.000
426	A	456	THR	0	-0.018	-0.020	23.772	0.020	0.020	0.000	0.000	0.000	0.000
427	A	457	TYR	0	-0.054	-0.034	23.319	0.443	0.443	0.000	0.000	0.000	0.000
428	A	458	SER	0	-0.092	-0.046	27.155	-0.443	-0.443	0.000	0.000	0.000	0.000
429	A	459	ASN	0	0.029	0.005	28.770	0.201	0.201	0.000	0.000	0.000	0.000
430	A	460	LYS	1	0.955	0.986	30.799	-8.936	-8.936	0.000	0.000	0.000	0.000
431	A	461	PRO	0	0.005	-0.003	31.780	0.276	0.276	0.000	0.000	0.000	0.000
432	A	462	PRO	0	-0.028	0.011	31.124	-0.105	-0.105	0.000	0.000	0.000	0.000
433	A	463	GLN	0	-0.002	0.000	33.071	-0.446	-0.446	0.000	0.000	0.000	0.000
434	A	464	ILE	0	-0.032	-0.029	34.178	0.286	0.286	0.000	0.000	0.000	0.000
435	A	465	SER	0	-0.037	-0.030	36.905	-0.261	-0.261	0.000	0.000	0.000	0.000
436	A	466	SER	0	0.003	-0.015	39.034	0.077	0.077	0.000	0.000	0.000	0.000
437	A	467	THR	0	-0.023	-0.021	41.175	-0.023	-0.023	0.000	0.000	0.000	0.000
438	A	468	TYR	0	-0.019	-0.007	38.645	0.291	0.291	0.000	0.000	0.000	0.000
439	A	469	HIS	1	0.734	0.858	36.148	-8.396	-8.396	0.000	0.000	0.000	0.000
440	A	470	LYS	1	0.942	0.956	39.170	-6.804	-6.804	0.000	0.000	0.000	0.000
441	A	471	LYS	1	0.851	0.929	37.284	-7.767	-7.767	0.000	0.000	0.000	0.000
442	A	472	THR	0	-0.014	-0.014	31.488	0.044	0.044	0.000	0.000	0.000	0.000
443	A	473	VAL	0	-0.021	0.007	31.013	-0.154	-0.154	0.000	0.000	0.000	0.000
444	A	474	TYR	0	-0.073	-0.013	29.772	0.246	0.246	0.000	0.000	0.000	0.000
445	A	475	THR	0	0.034	-0.007	27.311	0.423	0.423	0.000	0.000	0.000	0.000
446	A	476	LEU	0	-0.042	-0.016	27.882	-0.419	-0.419	0.000	0.000	0.000	0.000
447	A	477	ALA	0	0.038	0.014	27.806	0.340	0.340	0.000	0.000	0.000	0.000
448	A	478	TRP	0	-0.025	-0.025	27.888	-0.518	-0.518	0.000	0.000	0.000	0.000
449	A	479	GLY	0	0.037	0.026	30.755	0.153	0.153	0.000	0.000	0.000	0.000
450	A	480	PRO	0	0.033	0.024	33.492	-0.074	-0.074	0.000	0.000	0.000	0.000
451	A	481	PRO	0	0.019	0.014	36.836	-0.050	-0.050	0.000	0.000	0.000	0.000
452	A	482	VAL	0	-0.013	0.002	39.794	-0.109	-0.109	0.000	0.000	0.000	0.000
453	A	483	PRO	0	-0.015	0.018	42.376	-0.013	-0.013	0.000	0.000	0.000	0.000
454	A	484	PRO	0	0.007	-0.013	45.185	0.057	0.057	0.000	0.000	0.000	0.000
455	A	485	MET	0	-0.003	0.014	40.125	-0.019	-0.019	0.000	0.000	0.000	0.000
456	A	486	SER	0	0.014	-0.001	43.318	-0.057	-0.057	0.000	0.000	0.000	0.000
457	A	487	LEU	0	-0.024	-0.016	44.637	-0.036	-0.036	0.000	0.000	0.000	0.000
458	A	488	GLY	0	0.023	0.023	47.192	-0.123	-0.123	0.000	0.000	0.000	0.000
459	A	489	GLY	0	0.039	0.023	47.921	-0.080	-0.080	0.000	0.000	0.000	0.000
460	A	490	GLU	-1	-0.835	-0.939	45.310	6.690	6.690	0.000	0.000	0.000	0.000
461	A	491	GLY	0	-0.028	0.000	44.767	0.141	0.141	0.000	0.000	0.000	0.000
462	A	492	ASP	-1	-0.872	-0.914	45.714	6.663	6.663	0.000	0.000	0.000	0.000
463	A	493	ARG	1	0.753	0.860	41.665	-6.695	-6.695	0.000	0.000	0.000	0.000
464	A	494	PRO	0	0.003	0.026	36.860	-0.015	-0.015	0.000	0.000	0.000	0.000
465	A	495	SER	0	0.004	-0.017	35.194	-0.061	-0.061	0.000	0.000	0.000	0.000
466	A	496	LEU	0	-0.041	-0.016	31.201	0.035	0.035	0.000	0.000	0.000	0.000
467	A	497	ALA	0	0.021	0.019	35.313	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	498	LEU	0	-0.018	-0.009	30.908	0.228	0.228	0.000	0.000	0.000	0.000
469	A	499	TYR	0	-0.020	-0.032	33.439	-0.306	-0.306	0.000	0.000	0.000	0.000
470	A	500	SER	0	0.026	0.022	32.566	0.279	0.279	0.000	0.000	0.000	0.000
471	A	501	CYS	0	0.013	0.019	32.754	-0.366	-0.366	0.000	0.000	0.000	0.000
472	A	502	GLY	0	0.045	0.018	33.250	0.296	0.296	0.000	0.000	0.000	0.000
473	A	503	GLY	0	0.081	0.031	35.445	-0.163	-0.163	0.000	0.000	0.000	0.000
474	A	504	GLU	-1	-0.869	-0.924	36.510	7.734	7.734	0.000	0.000	0.000	0.000
475	A	505	GLY	0	0.040	0.032	38.630	-0.211	-0.211	0.000	0.000	0.000	0.000
476	A	506	ILE	0	-0.076	-0.032	39.749	-0.066	-0.066	0.000	0.000	0.000	0.000
477	A	507	VAL	0	0.027	-0.001	36.088	0.241	0.241	0.000	0.000	0.000	0.000
478	A	508	LEU	0	-0.042	-0.006	37.678	-0.186	-0.186	0.000	0.000	0.000	0.000
479	A	509	GLN	0	0.042	0.008	37.180	0.295	0.295	0.000	0.000	0.000	0.000
480	A	510	HIS	0	0.042	0.027	35.709	-0.333	-0.333	0.000	0.000	0.000	0.000
481	A	511	ASN	0	0.078	0.020	37.833	0.240	0.240	0.000	0.000	0.000	0.000
482	A	512	PRO	0	-0.005	-0.013	34.958	-0.060	-0.060	0.000	0.000	0.000	0.000
483	A	513	TRP	0	-0.035	-0.013	37.163	0.070	0.070	0.000	0.000	0.000	0.000
484	A	514	LYS	1	0.784	0.879	40.423	-6.954	-6.954	0.000	0.000	0.000	0.000
485	A	515	LEU	0	0.021	0.022	35.947	-0.073	-0.073	0.000	0.000	0.000	0.000
486	A	516	SER	0	0.028	0.022	40.511	0.019	0.019	0.000	0.000	0.000	0.000
487	A	517	GLY	0	-0.013	0.001	43.659	-0.170	-0.170	0.000	0.000	0.000	0.000
488	A	518	GLU	-1	-0.889	-0.927	43.644	6.995	6.995	0.000	0.000	0.000	0.000
489	A	519	ALA	0	-0.014	0.004	40.356	-0.016	-0.016	0.000	0.000	0.000	0.000
490	A	520	PHE	0	-0.008	-0.022	42.230	-0.142	-0.142	0.000	0.000	0.000	0.000
491	A	521	ASP	-1	-0.777	-0.888	41.869	7.131	7.131	0.000	0.000	0.000	0.000
492	A	522	ILE	0	0.010	0.002	38.465	-0.179	-0.179	0.000	0.000	0.000	0.000
493	A	523	ASN	0	-0.031	-0.027	42.021	-0.080	-0.080	0.000	0.000	0.000	0.000
494	A	524	LYS	1	0.926	0.978	44.513	-6.154	-6.154	0.000	0.000	0.000	0.000
495	A	525	LEU	0	0.029	0.023	43.281	-0.102	-0.102	0.000	0.000	0.000	0.000
496	A	526	ILE	0	0.024	0.019	40.707	-0.094	-0.094	0.000	0.000	0.000	0.000
497	A	527	ARG	1	0.867	0.931	45.309	-6.118	-6.118	0.000	0.000	0.000	0.000
498	A	528	ASP	-1	-0.910	-0.972	48.762	5.856	5.856	0.000	0.000	0.000	0.000
499	A	529	THR	0	-0.063	-0.044	46.757	-0.162	-0.162	0.000	0.000	0.000	0.000
500	A	530	ASN	0	-0.035	-0.013	45.300	-0.057	-0.057	0.000	0.000	0.000	0.000
501	A	531	SER	0	0.015	0.010	49.391	-0.101	-0.101	0.000	0.000	0.000	0.000
502	A	532	ILE	0	0.000	0.017	46.780	-0.121	-0.121	0.000	0.000	0.000	0.000
503	A	533	LYS	1	0.890	0.936	50.993	-5.467	-5.467	0.000	0.000	0.000	0.000
504	A	534	TYR	0	0.046	0.030	48.694	-0.056	-0.056	0.000	0.000	0.000	0.000
505	A	535	LYS	1	0.934	0.972	47.812	-6.261	-6.261	0.000	0.000	0.000	0.000
506	A	536	LEU	0	0.026	0.016	44.192	-0.015	-0.015	0.000	0.000	0.000	0.000
507	A	537	PRO	0	-0.006	0.011	41.292	-0.058	-0.058	0.000	0.000	0.000	0.000
508	A	538	VAL	0	-0.012	-0.002	39.011	0.031	0.031	0.000	0.000	0.000	0.000
509	A	539	HIS	1	0.838	0.912	36.896	-7.315	-7.315	0.000	0.000	0.000	0.000
510	A	540	THR	0	-0.050	-0.059	33.422	-0.074	-0.074	0.000	0.000	0.000	0.000
511	A	541	GLU	-1	-0.732	-0.839	27.657	10.426	10.426	0.000	0.000	0.000	0.000
512	A	542	ILE	0	-0.080	-0.041	30.715	-0.353	-0.353	0.000	0.000	0.000	0.000
513	A	543	SER	0	-0.009	-0.010	27.330	0.299	0.299	0.000	0.000	0.000	0.000
514	A	544	TRP	0	0.010	0.002	29.868	-0.315	-0.315	0.000	0.000	0.000	0.000
515	A	545	LYS	1	0.800	0.899	29.018	-8.535	-8.535	0.000	0.000	0.000	0.000
516	A	546	ALA	0	0.016	0.003	26.521	-0.054	-0.054	0.000	0.000	0.000	0.000
517	A	547	ASP	-1	-0.783	-0.868	28.480	8.419	8.419	0.000	0.000	0.000	0.000
518	A	548	GLY	0	-0.018	-0.007	31.662	-0.230	-0.230	0.000	0.000	0.000	0.000
519	A	549	LYS	1	0.834	0.893	33.394	-8.324	-8.324	0.000	0.000	0.000	0.000
520	A	550	ILE	0	-0.004	-0.006	34.402	-0.237	-0.237	0.000	0.000	0.000	0.000
521	A	551	MET	0	-0.012	0.011	33.796	0.276	0.276	0.000	0.000	0.000	0.000
522	A	552	ALA	0	0.019	0.013	32.242	-0.239	-0.239	0.000	0.000	0.000	0.000
523	A	553	LEU	0	-0.022	-0.020	33.684	0.173	0.173	0.000	0.000	0.000	0.000
524	A	554	GLY	0	0.046	0.020	33.413	-0.106	-0.106	0.000	0.000	0.000	0.000
525	A	555	ASN	0	-0.004	-0.001	34.427	0.084	0.084	0.000	0.000	0.000	0.000
526	A	556	GLU	-1	-0.893	-0.972	36.347	7.768	7.768	0.000	0.000	0.000	0.000
527	A	557	ASP	-1	-0.835	-0.902	37.988	7.328	7.328	0.000	0.000	0.000	0.000
528	A	558	GLY	0	-0.040	-0.013	35.980	-0.053	-0.053	0.000	0.000	0.000	0.000
529	A	559	SER	0	-0.053	-0.045	36.416	0.113	0.113	0.000	0.000	0.000	0.000
530	A	560	ILE	0	-0.015	-0.033	32.246	0.224	0.224	0.000	0.000	0.000	0.000
531	A	561	GLU	-1	-0.851	-0.905	36.444	7.083	7.083	0.000	0.000	0.000	0.000
532	A	562	ILE	0	0.003	-0.004	34.776	0.246	0.246	0.000	0.000	0.000	0.000
533	A	563	PHE	0	0.005	-0.008	37.889	-0.259	-0.259	0.000	0.000	0.000	0.000
534	A	564	GLN	0	0.001	-0.005	38.244	0.128	0.128	0.000	0.000	0.000	0.000
535	A	565	ILE	0	-0.013	0.013	38.317	-0.138	-0.138	0.000	0.000	0.000	0.000
536	A	566	PRO	0	-0.008	-0.011	41.120	-0.077	-0.077	0.000	0.000	0.000	0.000
537	A	567	ASN	0	0.021	-0.022	43.397	0.128	0.128	0.000	0.000	0.000	0.000
538	A	568	LEU	0	0.051	0.030	39.147	-0.073	-0.073	0.000	0.000	0.000	0.000
539	A	569	LYS	1	0.875	0.944	42.613	-6.399	-6.399	0.000	0.000	0.000	0.000
540	A	570	LEU	0	-0.018	-0.013	41.632	0.146	0.146	0.000	0.000	0.000	0.000
541	A	571	ILE	0	-0.015	-0.007	39.192	-0.152	-0.152	0.000	0.000	0.000	0.000
542	A	572	CYS	0	-0.060	-0.024	39.223	-0.011	-0.011	0.000	0.000	0.000	0.000
543	A	573	THR	0	0.019	0.007	40.158	0.032	0.032	0.000	0.000	0.000	0.000
544	A	574	ILE	0	0.028	0.019	34.603	-0.127	-0.127	0.000	0.000	0.000	0.000
545	A	575	GLN	0	-0.032	-0.026	38.484	-0.052	-0.052	0.000	0.000	0.000	0.000
546	A	576	GLN	0	-0.005	-0.007	34.424	-0.023	-0.023	0.000	0.000	0.000	0.000
547	A	577	HIS	0	-0.006	0.022	30.183	-0.042	-0.042	0.000	0.000	0.000	0.000
548	A	578	HIS	0	0.020	0.003	35.432	-0.250	-0.250	0.000	0.000	0.000	0.000
549	A	579	LYS	1	0.870	0.920	34.963	-8.440	-8.440	0.000	0.000	0.000	0.000
550	A	580	LEU	0	-0.009	0.011	32.591	0.142	0.142	0.000	0.000	0.000	0.000
551	A	581	VAL	0	0.005	0.011	30.827	0.262	0.262	0.000	0.000	0.000	0.000
552	A	582	ASN	0	-0.046	-0.021	27.837	-0.156	-0.156	0.000	0.000	0.000	0.000
553	A	583	THR	0	-0.009	0.015	24.623	0.322	0.322	0.000	0.000	0.000	0.000
554	A	584	ILE	0	0.025	-0.007	27.151	-0.210	-0.210	0.000	0.000	0.000	0.000
555	A	585	SER	0	-0.003	0.019	22.780	0.196	0.196	0.000	0.000	0.000	0.000
556	A	586	TRP	0	0.032	0.021	25.368	-0.208	-0.208	0.000	0.000	0.000	0.000
557	A	587	HIS	0	-0.026	-0.005	23.389	0.623	0.623	0.000	0.000	0.000	0.000
558	A	588	HIS	0	-0.001	-0.007	20.477	-0.463	-0.463	0.000	0.000	0.000	0.000
559	A	589	GLU	-1	-0.788	-0.904	23.760	9.210	9.210	0.000	0.000	0.000	0.000
560	A	590	HIS	1	0.811	0.901	19.209	-12.662	-12.662	0.000	0.000	0.000	0.000
561	A	591	GLY	0	0.043	0.017	23.129	0.422	0.422	0.000	0.000	0.000	0.000
562	A	592	SER	0	-0.078	-0.069	24.250	-0.372	-0.372	0.000	0.000	0.000	0.000
563	A	593	GLN	0	-0.041	-0.023	26.226	-0.133	-0.133	0.000	0.000	0.000	0.000
564	A	594	PRO	0	0.036	0.020	28.487	0.172	0.172	0.000	0.000	0.000	0.000
565	A	595	GLU	-1	-0.855	-0.939	30.530	8.638	8.638	0.000	0.000	0.000	0.000
566	A	596	LEU	0	0.005	0.001	25.025	-0.036	-0.036	0.000	0.000	0.000	0.000
567	A	597	SER	0	-0.040	-0.017	27.816	0.056	0.056	0.000	0.000	0.000	0.000
568	A	598	TYR	0	-0.046	-0.039	28.817	0.013	0.013	0.000	0.000	0.000	0.000
569	A	599	LEU	0	-0.053	-0.013	26.765	-0.189	-0.189	0.000	0.000	0.000	0.000
570	A	600	MET	0	-0.009	0.001	28.027	0.182	0.182	0.000	0.000	0.000	0.000
571	A	601	ALA	0	0.026	0.018	24.844	-0.197	-0.197	0.000	0.000	0.000	0.000
572	A	602	SER	0	0.013	0.004	26.875	-0.115	-0.115	0.000	0.000	0.000	0.000
573	A	603	GLY	0	0.046	0.011	27.012	0.073	0.073	0.000	0.000	0.000	0.000
574	A	604	SER	0	-0.006	-0.002	28.023	-0.108	-0.108	0.000	0.000	0.000	0.000
575	A	605	ASN	0	0.008	0.000	29.573	0.526	0.526	0.000	0.000	0.000	0.000
576	A	606	ASN	0	-0.007	-0.011	31.722	-0.211	-0.211	0.000	0.000	0.000	0.000
577	A	607	ALA	0	0.042	0.023	27.913	0.149	0.149	0.000	0.000	0.000	0.000
578	A	608	VAL	0	-0.027	0.006	27.478	0.290	0.290	0.000	0.000	0.000	0.000
579	A	609	ILE	0	0.018	0.007	23.387	-0.065	-0.065	0.000	0.000	0.000	0.000
580	A	610	TYR	0	-0.008	-0.009	27.574	-0.175	-0.175	0.000	0.000	0.000	0.000
581	A	611	VAL	0	0.001	-0.004	26.324	0.242	0.242	0.000	0.000	0.000	0.000
582	A	612	HIS	0	0.021	0.011	29.420	-0.071	-0.071	0.000	0.000	0.000	0.000
583	A	613	ASN	0	0.022	-0.003	31.137	0.198	0.198	0.000	0.000	0.000	0.000
584	A	614	LEU	0	0.017	0.007	32.919	-0.232	-0.232	0.000	0.000	0.000	0.000
585	A	615	LYS	1	0.837	0.914	34.768	-7.853	-7.853	0.000	0.000	0.000	0.000
586	A	616	THR	0	0.014	-0.001	36.360	-0.066	-0.066	0.000	0.000	0.000	0.000
587	A	617	VAL	0	0.033	0.023	38.665	-0.139	-0.139	0.000	0.000	0.000	0.000
588	A	618	ILE	0	0.007	-0.002	35.490	-0.111	-0.111	0.000	0.000	0.000	0.000
589	A	619	GLU	-1	-0.807	-0.876	37.510	7.456	7.456	0.000	0.000	0.000	0.000
590	A	620	SER	0	-0.072	-0.028	41.072	-0.160	-0.160	0.000	0.000	0.000	0.000
591	A	621	SER	0	-0.007	-0.001	43.020	-0.099	-0.099	0.000	0.000	0.000	0.000
592	A	622	PRO	0	-0.013	0.025	43.838	-0.132	-0.132	0.000	0.000	0.000	0.000
593	A	623	GLU	-1	-0.904	-0.965	46.993	5.641	5.641	0.000	0.000	0.000	0.000
594	A	624	SER	0	-0.006	0.000	49.345	-0.006	-0.006	0.000	0.000	0.000	0.000
595	A	625	PRO	0	-0.031	-0.014	44.931	0.052	0.052	0.000	0.000	0.000	0.000
596	A	626	VAL	0	0.020	0.003	43.320	-0.101	-0.101	0.000	0.000	0.000	0.000
597	A	627	THR	0	0.007	0.002	42.732	0.124	0.124	0.000	0.000	0.000	0.000
598	A	628	ILE	0	-0.026	-0.017	37.849	-0.037	-0.037	0.000	0.000	0.000	0.000
599	A	629	THR	0	0.002	-0.032	40.011	0.062	0.062	0.000	0.000	0.000	0.000
600	A	630	GLU	-1	-0.861	-0.875	38.619	7.078	7.078	0.000	0.000	0.000	0.000
601	A	631	PRO	0	-0.029	-0.009	33.027	0.081	0.081	0.000	0.000	0.000	0.000
602	A	632	TYR	0	-0.033	-0.022	29.537	-0.190	-0.190	0.000	0.000	0.000	0.000
603	A	633	ARG	1	0.814	0.896	28.478	-8.993	-8.993	0.000	0.000	0.000	0.000
604	A	634	THR	0	-0.010	-0.017	30.056	-0.067	-0.067	0.000	0.000	0.000	0.000
605	A	635	LEU	0	-0.012	0.005	23.521	0.141	0.141	0.000	0.000	0.000	0.000
606	A	636	SER	0	0.027	0.012	26.680	0.020	0.020	0.000	0.000	0.000	0.000
607	A	637	GLY	0	0.033	0.001	25.043	0.103	0.103	0.000	0.000	0.000	0.000
608	A	638	HIS	0	-0.013	-0.008	20.247	0.265	0.265	0.000	0.000	0.000	0.000
609	A	639	THR	0	-0.017	-0.016	25.038	-0.427	-0.427	0.000	0.000	0.000	0.000
610	A	640	ALA	0	-0.018	-0.009	26.656	-0.350	-0.350	0.000	0.000	0.000	0.000
611	A	641	LYS	1	0.820	0.930	27.209	-9.916	-9.916	0.000	0.000	0.000	0.000
612	A	642	ILE	0	0.012	0.019	23.823	0.411	0.411	0.000	0.000	0.000	0.000
613	A	643	THR	0	-0.087	-0.073	22.820	-0.332	-0.332	0.000	0.000	0.000	0.000
614	A	644	SER	0	0.005	0.003	20.485	0.081	0.081	0.000	0.000	0.000	0.000
615	A	645	VAL	0	0.004	-0.005	20.696	0.221	0.221	0.000	0.000	0.000	0.000
616	A	646	ALA	0	0.000	0.009	17.708	-0.200	-0.200	0.000	0.000	0.000	0.000
617	A	647	TRP	0	-0.004	-0.015	18.695	0.278	0.278	0.000	0.000	0.000	0.000
618	A	648	SER	0	0.010	-0.006	15.094	0.580	0.580	0.000	0.000	0.000	0.000
619	A	649	PRO	0	-0.024	-0.010	14.763	-0.668	-0.668	0.000	0.000	0.000	0.000
620	A	650	HIS	1	0.818	0.917	12.152	-18.050	-18.050	0.000	0.000	0.000	0.000
621	A	651	HIS	0	0.022	0.028	13.079	-0.287	-0.287	0.000	0.000	0.000	0.000
622	A	652	ASP	-1	-0.757	-0.828	18.341	10.997	10.997	0.000	0.000	0.000	0.000
623	A	653	GLY	0	-0.005	-0.014	21.502	0.122	0.122	0.000	0.000	0.000	0.000
624	A	654	ARG	1	0.911	0.968	14.308	-14.972	-14.972	0.000	0.000	0.000	0.000
625	A	655	LEU	0	-0.012	-0.002	19.008	0.139	0.139	0.000	0.000	0.000	0.000
626	A	656	VAL	0	-0.007	-0.003	14.341	0.354	0.354	0.000	0.000	0.000	0.000
627	A	657	SER	0	0.000	-0.002	17.478	-0.533	-0.533	0.000	0.000	0.000	0.000
628	A	658	ALA	0	0.035	0.022	18.182	0.683	0.683	0.000	0.000	0.000	0.000
629	A	659	SER	0	0.035	0.017	19.995	-0.688	-0.688	0.000	0.000	0.000	0.000
630	A	660	TYR	0	-0.010	-0.034	22.287	0.148	0.148	0.000	0.000	0.000	0.000
631	A	661	ASP	-1	-0.761	-0.852	22.006	12.332	12.332	0.000	0.000	0.000	0.000
632	A	662	GLY	0	0.011	0.023	20.766	0.050	0.050	0.000	0.000	0.000	0.000
633	A	663	THR	0	-0.084	-0.053	17.589	0.747	0.747	0.000	0.000	0.000	0.000
634	A	664	ALA	0	0.020	0.001	14.879	-0.454	-0.454	0.000	0.000	0.000	0.000
635	A	665	GLN	0	-0.026	-0.011	16.159	0.638	0.638	0.000	0.000	0.000	0.000
636	A	666	VAL	0	0.014	0.004	13.337	-0.166	-0.166	0.000	0.000	0.000	0.000
637	A	667	TRP	0	0.031	-0.006	16.791	-0.443	-0.443	0.000	0.000	0.000	0.000
638	A	668	ASP	-1	-0.809	-0.878	19.728	11.703	11.703	0.000	0.000	0.000	0.000
639	A	669	ALA	0	0.043	0.011	21.529	-0.418	-0.418	0.000	0.000	0.000	0.000
640	A	670	LEU	0	-0.025	-0.007	24.298	-0.429	-0.429	0.000	0.000	0.000	0.000
641	A	671	ARG	1	0.814	0.871	22.947	-11.262	-11.262	0.000	0.000	0.000	0.000
642	A	672	GLU	-1	-0.841	-0.903	26.015	8.948	8.948	0.000	0.000	0.000	0.000
643	A	673	GLU	-1	-0.903	-0.936	22.393	10.943	10.943	0.000	0.000	0.000	0.000
644	A	674	PRO	0	-0.068	-0.032	21.057	0.450	0.450	0.000	0.000	0.000	0.000
645	A	675	LEU	0	-0.034	-0.024	16.764	0.096	0.096	0.000	0.000	0.000	0.000
646	A	676	CYS	0	-0.057	-0.030	12.434	0.338	0.338	0.000	0.000	0.000	0.000
647	A	677	ASN	0	0.043	0.028	15.488	-0.089	-0.089	0.000	0.000	0.000	0.000
648	A	678	PHE	0	0.021	0.026	9.987	0.549	0.549	0.000	0.000	0.000	0.000
649	A	679	ARG	1	0.826	0.874	13.454	-15.421	-15.421	0.000	0.000	0.000	0.000
650	A	680	GLY	0	0.052	0.029	12.412	-0.162	-0.162	0.000	0.000	0.000	0.000
651	A	681	HIS	0	-0.092	-0.030	13.448	0.749	0.749	0.000	0.000	0.000	0.000
652	A	682	ARG	1	0.895	0.926	16.229	-14.938	-14.938	0.000	0.000	0.000	0.000
653	A	683	GLY	0	-0.024	-0.011	19.291	-0.683	-0.683	0.000	0.000	0.000	0.000
654	A	684	ARG	1	0.804	0.888	20.802	-10.620	-10.620	0.000	0.000	0.000	0.000
655	A	685	LEU	0	0.012	0.012	16.636	0.116	0.116	0.000	0.000	0.000	0.000
656	A	686	LEU	0	-0.116	-0.034	20.346	-0.823	-0.823	0.000	0.000	0.000	0.000
657	A	687	CYS	0	-0.029	0.001	18.792	-0.148	-0.148	0.000	0.000	0.000	0.000
658	A	688	VAL	0	0.019	0.001	14.350	0.763	0.763	0.000	0.000	0.000	0.000
659	A	689	ALA	0	-0.011	0.005	14.235	-0.807	-0.807	0.000	0.000	0.000	0.000
660	A	690	TRP	0	0.050	0.005	11.029	0.596	0.596	0.000	0.000	0.000	0.000
661	A	691	SER	0	0.000	0.010	8.427	-0.918	-0.918	0.000	0.000	0.000	0.000
662	A	692	PRO	0	0.008	0.009	10.761	-0.682	-0.682	0.000	0.000	0.000	0.000
663	A	693	LEU	0	-0.004	0.003	10.821	-0.947	-0.947	0.000	0.000	0.000	0.000
664	A	694	ASP	-1	-0.855	-0.928	5.244	28.572	28.572	0.000	0.000	0.000	0.000
665	A	695	PRO	0	-0.009	-0.037	8.931	-0.692	-0.692	0.000	0.000	0.000	0.000
666	A	696	ASP	-1	-0.733	-0.803	6.466	23.486	23.486	0.000	0.000	0.000	0.000
667	A	697	CYS	0	-0.097	-0.020	4.948	0.822	0.822	0.000	0.000	0.000	0.000
668	A	698	ILE	0	-0.022	-0.009	6.666	-2.147	-2.147	0.000	0.000	0.000	0.000
669	A	699	TYR	0	0.072	0.022	7.912	3.211	3.211	0.000	0.000	0.000	0.000
670	A	700	SER	0	-0.001	-0.014	11.132	-1.279	-1.279	0.000	0.000	0.000	0.000
671	A	701	GLY	0	0.045	0.015	14.109	1.110	1.110	0.000	0.000	0.000	0.000
672	A	702	ALA	0	0.049	0.033	16.950	-0.781	-0.781	0.000	0.000	0.000	0.000
673	A	703	ASP	-1	-0.788	-0.877	19.823	12.225	12.225	0.000	0.000	0.000	0.000
674	A	704	ASP	-1	-0.731	-0.868	17.655	15.982	15.982	0.000	0.000	0.000	0.000
675	A	705	PHE	0	-0.067	-0.034	19.805	-0.073	-0.073	0.000	0.000	0.000	0.000
676	A	706	CYS	0	0.002	0.018	14.478	0.677	0.677	0.000	0.000	0.000	0.000
677	A	707	VAL	0	0.028	-0.005	12.350	-0.875	-0.875	0.000	0.000	0.000	0.000
678	A	708	HIS	0	-0.018	0.009	10.056	3.251	3.251	0.000	0.000	0.000	0.000
679	A	709	LYS	1	0.898	0.955	2.673	-63.316	-61.676	1.086	-1.149	-1.578	0.013
680	A	710	TRP	0	0.011	-0.018	6.146	2.348	2.348	0.000	0.000	0.000	0.000
681	A	711	LEU	0	0.036	0.016	2.105	-0.224	0.505	1.711	-0.825	-1.615	0.001
682	A	712	THR	0	-0.046	-0.056	6.200	-1.324	-1.324	0.000	0.000	0.000	0.000
683	A	713	SER	0	-0.040	-0.066	6.674	-0.467	-0.467	0.000	0.000	0.000	0.000
684	A	714	MET	0	-0.054	-0.014	4.536	1.661	1.813	0.006	-0.068	-0.089	0.000
685	A	715	GLN	0	-0.019	-0.016	8.468	-0.803	-0.803	0.000	0.000	0.000	0.000
686	A	716	ASP	-1	-0.890	-0.943	11.812	18.089	18.089	0.000	0.000	0.000	0.000
687	A	717	HIS	0	-0.018	0.001	14.736	-1.610	-1.610	0.000	0.000	0.000	0.000
688	A	718	SER	0	0.058	0.019	16.770	0.348	0.348	0.000	0.000	0.000	0.000
689	A	719	ARG	1	0.924	0.963	18.950	-10.867	-10.867	0.000	0.000	0.000	0.000
690	A	720	PRO	0	0.016	0.021	20.242	0.355	0.355	0.000	0.000	0.000	0.000
691	A	721	PRO	0	0.008	0.005	20.649	-0.341	-0.341	0.000	0.000	0.000	0.000
692	A	722	GLN	0	-0.037	0.000	23.625	-0.554	-0.554	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)