FMO DATABASE

FMODB ID: JLVY9

Calculation Name: 5B5R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B5R

Chain ID: A

ChEMBL ID:

UniProt ID: Q5Y4Y6

Base Structure: X-ray

Registration Date: 2023-06-22

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	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7334407.654266
FMO2-HF: Nuclear repulsion	7171123.146424
FMO2-HF: Total energy	-163284.507842
FMO2-MP2: Total energy	-163764.769276

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:0:PRO)

Summations of interaction energy for fragment #1(A:0:PRO)

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.
-17.176	-10.046	1.022	-3.453	-4.697	-0.012

Interaction energy analysis for fragmet #1(A:0:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.006

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	2	PRO	0	0.029	0.011	3.855	-1.257	0.440	-0.022	-0.702	-0.973	0.002
4	A	3	VAL	0	0.066	0.043	6.432	0.111	0.111	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.052	-0.025	5.786	0.109	0.109	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.793	-0.891	3.818	-3.263	-2.820	0.001	-0.109	-0.336	-0.001
7	A	6	ASP	-1	-0.835	-0.927	6.716	-0.698	-0.698	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.041	-0.029	9.902	0.065	0.065	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.037	-0.029	8.119	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.847	0.909	7.460	1.094	1.094	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.002	0.008	11.625	0.031	0.031	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.017	0.014	14.016	0.031	0.031	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.034	-0.024	13.691	0.027	0.027	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.794	0.888	15.801	0.271	0.271	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.864	-0.924	17.687	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.014	-0.009	18.135	0.015	0.015	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.061	-0.030	19.495	0.011	0.011	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.061	0.042	20.150	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.900	0.936	20.491	0.180	0.180	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.029	0.032	20.226	0.015	0.015	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.903	-0.944	18.511	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.055	-0.022	15.996	0.008	0.008	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.026	-0.019	11.315	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.028	0.028	9.859	0.113	0.113	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.070	-0.033	7.234	-0.123	-0.123	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.822	-0.899	2.981	-4.079	-1.600	0.244	-1.228	-1.495	-0.011
27	A	26	SER	0	0.010	-0.020	2.387	-3.886	-1.838	0.802	-1.358	-1.491	-0.002
28	A	27	LEU	0	0.046	0.021	4.257	-0.881	-0.765	0.000	-0.026	-0.090	0.000
29	A	28	ILE	0	-0.037	-0.024	5.516	-0.645	-0.645	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.802	-0.897	7.997	0.711	0.711	0.000	0.000	0.000	0.000
31	A	30	PHE	0	0.037	0.037	9.693	-0.319	-0.319	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.918	0.953	11.215	-0.829	-0.829	0.000	0.000	0.000	0.000
33	A	32	HIS	1	0.846	0.921	11.987	-0.712	-0.712	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.019	0.010	8.615	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.878	0.940	13.681	-0.428	-0.428	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.035	0.003	17.147	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.000	-0.009	20.277	0.015	0.015	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.043	0.012	16.291	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.006	0.006	18.068	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.024	0.004	13.158	0.043	0.043	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.015	0.002	13.764	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.945	0.968	13.129	0.173	0.173	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.902	0.970	5.462	1.284	1.284	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.798	0.878	11.256	0.186	0.186	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.764	0.865	11.463	0.267	0.267	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.011	0.012	10.035	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.010	-0.051	10.344	0.118	0.118	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.032	-0.016	10.931	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.005	-0.006	12.338	0.002	0.002	0.000	0.000	0.000	0.000
50	A	49	TRP	0	-0.012	-0.008	7.084	0.149	0.149	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.080	0.067	4.741	0.112	0.151	-0.001	-0.006	-0.031	0.000
52	A	51	ALA	0	-0.042	-0.009	4.817	0.584	0.584	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.907	0.949	6.411	0.521	0.521	0.000	0.000	0.000	0.000
54	A	53	TYR	0	0.000	-0.016	9.757	0.066	0.066	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.017	0.016	7.907	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.817	0.877	9.629	-0.817	-0.817	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.004	-0.012	11.663	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.907	-0.948	15.068	0.476	0.476	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.008	-0.004	17.409	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.017	-0.044	18.805	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.007	-0.020	21.151	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.013	-0.019	23.950	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.816	-0.867	22.833	0.203	0.203	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.049	-0.020	23.506	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.061	-0.016	26.966	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.952	-0.970	30.234	0.066	0.066	0.000	0.000	0.000	0.000
67	A	81	PHE	0	0.031	-0.005	24.096	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	82	LYS	1	0.973	0.975	26.202	-0.166	-0.166	0.000	0.000	0.000	0.000
69	A	83	ASN	0	0.012	0.001	27.964	0.002	0.002	0.000	0.000	0.000	0.000
70	A	84	MET	0	-0.042	0.001	27.698	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.030	-0.009	23.815	0.001	0.001	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.867	-0.921	27.387	0.073	0.073	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.031	-0.028	25.137	0.009	0.009	0.000	0.000	0.000	0.000
74	A	88	GLN	0	-0.011	-0.004	25.714	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	89	VAL	0	-0.017	-0.018	25.210	0.007	0.007	0.000	0.000	0.000	0.000
76	A	90	GLN	0	-0.006	-0.013	22.881	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	91	GLY	0	-0.014	0.017	24.906	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	92	LEU	0	-0.021	-0.027	22.989	0.016	0.016	0.000	0.000	0.000	0.000
79	A	93	VAL	0	0.014	0.017	17.843	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.865	-0.920	20.268	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	95	VAL	0	-0.084	-0.033	15.994	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	96	PRO	0	0.060	0.024	13.383	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.918	0.980	16.692	0.242	0.242	0.000	0.000	0.000	0.000
84	A	98	THR	0	-0.020	-0.016	15.071	0.035	0.035	0.000	0.000	0.000	0.000
85	A	99	VAL	0	-0.038	-0.026	13.347	0.013	0.013	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.835	0.931	16.470	0.084	0.084	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.059	0.033	17.541	0.030	0.030	0.000	0.000	0.000	0.000
88	A	102	LYS	1	0.830	0.892	19.086	-0.097	-0.097	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.031	0.003	20.218	0.030	0.030	0.000	0.000	0.000	0.000
90	A	104	THR	0	-0.016	-0.005	22.409	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	ALA	0	0.036	0.025	24.835	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	106	GLY	0	-0.016	0.002	27.078	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	107	LEU	0	0.015	-0.006	27.092	0.007	0.007	0.000	0.000	0.000	0.000
94	A	108	SER	0	0.005	0.024	27.573	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	109	GLN	0	0.023	0.007	22.190	0.020	0.020	0.000	0.000	0.000	0.000
96	A	110	SER	0	0.009	0.001	22.833	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	111	SER	0	-0.015	-0.025	21.365	0.010	0.010	0.000	0.000	0.000	0.000
98	A	112	THR	0	0.031	0.019	20.820	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.042	-0.015	15.279	0.030	0.030	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.802	-0.890	19.885	0.096	0.096	0.000	0.000	0.000	0.000
101	A	115	VAL	0	0.001	-0.002	17.693	0.036	0.036	0.000	0.000	0.000	0.000
102	A	116	GLN	0	-0.036	-0.025	20.380	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	117	THR	0	0.035	0.012	20.442	0.021	0.021	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.063	-0.009	20.590	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	119	SER	0	0.032	-0.006	21.911	0.007	0.007	0.000	0.000	0.000	0.000
106	A	120	VAL	0	-0.047	-0.018	23.705	0.005	0.005	0.000	0.000	0.000	0.000
107	A	121	ALA	0	0.061	0.042	26.196	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	122	PRO	0	0.030	-0.004	29.952	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	SER	0	0.006	0.000	31.797	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.034	0.020	30.192	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	LEU	0	0.024	0.021	28.095	0.001	0.001	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.828	-0.908	30.901	0.027	0.027	0.000	0.000	0.000	0.000
113	A	127	ASN	0	-0.007	-0.005	34.469	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.032	0.017	29.059	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	LYS	1	0.838	0.916	31.663	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.834	0.925	34.086	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	131	GLU	-1	-0.885	-0.929	35.947	0.068	0.068	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.843	0.907	32.637	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.975	1.019	33.843	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.033	-0.015	28.056	0.006	0.006	0.000	0.000	0.000	0.000
121	A	135	SER	0	0.024	-0.004	30.082	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.023	-0.023	31.257	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.877	-0.936	32.668	0.065	0.065	0.000	0.000	0.000	0.000
124	A	138	HIS	0	-0.030	-0.005	23.997	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	139	SER	0	0.061	0.021	26.371	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	140	PHE	0	0.021	0.009	18.678	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	141	LEU	0	0.013	0.013	23.966	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.009	-0.022	25.687	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	143	GLU	-1	-0.871	-0.918	22.310	0.057	0.057	0.000	0.000	0.000	0.000
130	A	144	MET	0	-0.043	-0.023	20.303	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	145	ARG	1	0.889	0.946	23.574	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	146	TYR	0	-0.085	-0.036	27.047	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	147	HIS	0	-0.070	-0.050	23.228	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	148	GLU	-1	-0.851	-0.908	24.432	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.895	0.939	17.578	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	150	ASN	0	0.006	-0.006	20.200	0.023	0.023	0.000	0.000	0.000	0.000
137	A	151	LEU	0	-0.019	-0.005	19.399	0.005	0.005	0.000	0.000	0.000	0.000
138	A	152	TYR	0	0.023	0.002	17.306	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	153	VAL	0	0.021	0.010	18.646	0.030	0.030	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.005	0.013	15.716	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	155	MET	0	-0.039	-0.018	18.733	0.016	0.016	0.000	0.000	0.000	0.000
142	A	156	GLU	-1	-0.819	-0.904	20.064	0.031	0.031	0.000	0.000	0.000	0.000
143	A	157	ALA	0	-0.004	0.004	16.696	0.000	0.000	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.034	0.020	16.311	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	159	GLU	-1	-0.817	-0.922	15.667	0.365	0.365	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.047	0.033	15.821	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	161	LYS	1	0.838	0.922	17.700	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	162	GLN	0	-0.067	-0.056	20.462	0.005	0.005	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.944	-0.966	17.980	0.394	0.394	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.006	0.012	15.970	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	165	THR	0	-0.031	-0.016	15.597	0.056	0.056	0.000	0.000	0.000	0.000
152	A	166	VAL	0	0.006	-0.001	12.217	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	167	GLU	-1	-0.906	-0.956	13.777	0.126	0.126	0.000	0.000	0.000	0.000
154	A	168	GLN	0	0.013	0.007	10.547	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	169	THR	0	0.002	0.018	15.048	0.034	0.034	0.000	0.000	0.000	0.000
156	A	179	PRO	0	0.070	0.038	22.419	0.004	0.004	0.000	0.000	0.000	0.000
157	A	180	SER	0	0.040	0.000	22.035	0.008	0.008	0.000	0.000	0.000	0.000
158	A	181	LEU	0	0.023	0.014	17.323	0.008	0.008	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.001	0.013	21.444	0.006	0.006	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.040	-0.004	24.340	0.008	0.008	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.042	-0.019	21.387	0.004	0.004	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.006	0.016	24.263	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	LEU	0	-0.073	-0.037	18.624	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	187	GLN	0	0.038	0.033	14.013	0.037	0.037	0.000	0.000	0.000	0.000
165	A	188	GLY	0	-0.017	-0.059	19.209	0.022	0.022	0.000	0.000	0.000	0.000
166	A	189	SER	0	-0.020	-0.025	18.796	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	190	LEU	0	0.008	-0.003	17.368	0.014	0.014	0.000	0.000	0.000	0.000
168	A	191	ASN	0	0.031	0.031	11.808	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	192	ASN	0	-0.035	0.003	14.189	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	193	ASN	0	0.018	-0.011	15.256	0.056	0.056	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.860	0.932	8.824	0.309	0.309	0.000	0.000	0.000	0.000
172	A	195	ALA	0	0.033	0.017	12.497	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.032	-0.011	8.472	0.136	0.136	0.000	0.000	0.000	0.000
174	A	197	THR	0	0.030	0.009	11.878	-0.112	-0.112	0.000	0.000	0.000	0.000
175	A	198	ILE	0	-0.014	-0.001	11.644	0.162	0.162	0.000	0.000	0.000	0.000
176	A	199	PRO	0	0.042	0.018	13.364	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.903	0.936	16.391	-0.240	-0.240	0.000	0.000	0.000	0.000
178	A	201	GLY	0	-0.036	-0.019	18.558	0.026	0.026	0.000	0.000	0.000	0.000
179	A	202	CYS	0	-0.046	-0.011	12.003	0.076	0.076	0.000	0.000	0.000	0.000
180	A	203	VAL	0	-0.018	-0.013	12.443	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.005	-0.008	11.398	0.122	0.122	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.055	0.020	11.280	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	206	TYR	0	0.007	0.003	9.709	0.028	0.028	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.850	0.908	15.509	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	208	VAL	0	-0.028	-0.017	15.997	0.031	0.031	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.885	0.924	18.867	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	210	LEU	0	-0.034	-0.035	21.612	0.012	0.012	0.000	0.000	0.000	0.000
188	A	211	LEU	0	0.001	0.005	22.968	0.006	0.006	0.000	0.000	0.000	0.000
189	A	212	ARG	1	0.830	0.903	24.858	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	213	VAL	0	0.006	0.001	27.406	0.009	0.009	0.000	0.000	0.000	0.000
191	A	214	PHE	0	-0.031	-0.024	30.154	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	215	LEU	0	0.010	0.000	33.859	0.004	0.004	0.000	0.000	0.000	0.000
193	A	216	PHE	0	-0.012	-0.023	36.898	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	ASN	0	0.032	0.043	33.089	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.025	0.019	33.537	0.006	0.006	0.000	0.000	0.000	0.000
196	A	219	TRP	0	-0.023	-0.026	28.326	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.786	-0.886	30.046	0.007	0.007	0.000	0.000	0.000	0.000
198	A	221	ILE	0	0.037	0.012	24.741	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	222	PRO	0	0.007	0.025	27.308	0.001	0.001	0.000	0.000	0.000	0.000
200	A	223	TYR	0	-0.033	-0.039	27.175	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	224	ILE	0	0.019	0.017	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	225	CYS	0	-0.042	0.022	23.935	0.005	0.005	0.000	0.000	0.000	0.000
203	A	226	ASN	0	0.054	0.032	25.836	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.857	-0.929	22.654	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	228	SER	0	-0.091	-0.052	24.746	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	229	MET	0	-0.079	-0.034	26.761	0.010	0.010	0.000	0.000	0.000	0.000
207	A	230	GLN	0	-0.013	-0.007	25.078	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	231	THR	0	-0.005	-0.010	23.797	0.004	0.004	0.000	0.000	0.000	0.000
209	A	232	PHE	0	-0.003	0.001	24.123	0.009	0.009	0.000	0.000	0.000	0.000
210	A	233	PRO	0	0.013	0.008	28.525	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.930	0.981	29.464	0.050	0.050	0.000	0.000	0.000	0.000
212	A	235	ILE	0	-0.027	-0.003	32.444	0.003	0.003	0.000	0.000	0.000	0.000
213	A	236	ARG	1	0.863	0.914	30.923	0.032	0.032	0.000	0.000	0.000	0.000
214	A	237	ARG	1	0.976	1.000	34.397	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	238	VAL	0	-0.014	-0.002	39.302	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	239	PRO	0	0.025	0.013	41.554	0.001	0.001	0.000	0.000	0.000	0.000
217	A	240	CYS	0	-0.027	-0.025	43.721	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	SER	0	0.057	0.055	45.628	0.001	0.001	0.000	0.000	0.000	0.000
219	A	242	ALA	0	-0.006	0.002	47.590	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	PHE	0	-0.021	-0.024	46.522	0.002	0.002	0.000	0.000	0.000	0.000
221	A	244	ILE	0	0.047	0.015	40.770	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	245	SER	0	-0.013	-0.016	40.769	0.001	0.001	0.000	0.000	0.000	0.000
223	A	246	PRO	0	-0.046	-0.013	36.683	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	247	THR	0	0.024	-0.008	38.785	0.003	0.003	0.000	0.000	0.000	0.000
225	A	248	GLN	0	0.020	0.016	37.093	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	264	HIS	0	-0.038	-0.029	21.217	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.850	-0.914	15.284	-0.405	-0.405	0.000	0.000	0.000	0.000
228	A	266	ASP	-1	-0.803	-0.879	19.427	-0.219	-0.219	0.000	0.000	0.000	0.000
229	A	267	PHE	0	0.073	0.023	19.811	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	268	LYS	1	0.871	0.935	21.477	0.195	0.195	0.000	0.000	0.000	0.000
231	A	269	THR	0	-0.033	-0.040	19.947	0.007	0.007	0.000	0.000	0.000	0.000
232	A	270	LEU	0	0.014	0.021	15.451	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.836	0.918	18.875	0.219	0.219	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.910	-0.967	21.640	-0.206	-0.206	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.871	-0.899	15.091	-0.497	-0.497	0.000	0.000	0.000	0.000
236	A	274	VAL	0	0.050	0.019	16.645	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	GLN	0	-0.013	0.005	18.928	0.008	0.008	0.000	0.000	0.000	0.000
238	A	276	ARG	1	0.925	0.973	19.441	0.297	0.297	0.000	0.000	0.000	0.000
239	A	277	GLU	-1	-0.761	-0.866	16.698	-0.314	-0.314	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.011	-0.029	19.950	0.020	0.020	0.000	0.000	0.000	0.000
241	A	279	GLN	0	-0.020	-0.005	21.971	0.024	0.024	0.000	0.000	0.000	0.000
242	A	280	GLU	-1	-0.831	-0.890	21.643	-0.168	-0.168	0.000	0.000	0.000	0.000
243	A	281	VAL	0	-0.013	-0.010	19.785	0.016	0.016	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.797	-0.869	23.098	-0.174	-0.174	0.000	0.000	0.000	0.000
245	A	283	LYS	1	0.759	0.872	26.440	0.186	0.186	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.011	0.011	23.747	0.013	0.013	0.000	0.000	0.000	0.000
247	A	285	SER	0	0.040	0.014	28.123	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	PRO	0	0.063	0.019	29.213	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	287	VAL	0	0.041	0.033	29.570	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	288	GLY	0	0.049	0.016	27.985	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	289	ARG	1	0.803	0.886	24.958	0.166	0.166	0.000	0.000	0.000	0.000
252	A	290	SER	0	0.035	0.002	24.738	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	291	SER	0	-0.019	-0.023	25.746	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	292	LEU	0	0.000	-0.006	19.004	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	293	LEU	0	0.025	0.016	20.876	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	294	THR	0	-0.022	0.003	21.718	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	295	SER	0	-0.034	-0.025	20.251	0.002	0.002	0.000	0.000	0.000	0.000
258	A	296	LEU	0	0.005	-0.007	15.402	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	297	SER	0	-0.024	-0.023	17.344	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	298	HIS	0	-0.065	-0.022	19.275	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	299	LEU	0	-0.001	-0.014	14.127	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	300	LEU	0	-0.010	0.013	13.795	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	301	GLY	0	0.001	0.006	14.625	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	302	LYS	1	0.765	0.866	14.705	0.172	0.172	0.000	0.000	0.000	0.000
265	A	303	LYS	1	0.899	0.954	5.031	2.065	2.065	0.000	0.000	0.000	0.000
266	A	304	LYS	1	0.977	0.974	9.631	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.801	-0.893	10.685	-0.119	-0.119	0.000	0.000	0.000	0.000
268	A	306	LEU	0	0.031	0.033	9.574	0.023	0.023	0.000	0.000	0.000	0.000
269	A	307	GLN	0	0.044	0.005	4.298	-0.029	0.045	-0.001	-0.011	-0.061	0.000
270	A	308	ASP	-1	-0.864	-0.893	8.135	0.040	0.040	0.000	0.000	0.000	0.000
271	A	309	LEU	0	-0.001	-0.003	11.129	0.047	0.047	0.000	0.000	0.000	0.000
272	A	310	GLU	-1	-0.842	-0.913	6.086	-1.368	-1.368	0.000	0.000	0.000	0.000
273	A	311	GLN	0	-0.035	-0.024	7.560	0.155	0.155	0.000	0.000	0.000	0.000
274	A	312	LYS	1	0.808	0.876	9.914	0.072	0.072	0.000	0.000	0.000	0.000
275	A	313	LEU	0	-0.013	0.007	13.261	0.038	0.038	0.000	0.000	0.000	0.000
276	A	314	GLU	-1	-0.836	-0.924	9.035	-0.429	-0.429	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.002	-0.007	13.009	0.041	0.041	0.000	0.000	0.000	0.000
278	A	316	ALA	0	-0.040	-0.019	14.512	0.023	0.023	0.000	0.000	0.000	0.000
279	A	317	LEU	0	-0.008	-0.013	15.874	0.023	0.023	0.000	0.000	0.000	0.000
280	A	318	ASP	-1	-0.812	-0.897	15.128	-0.087	-0.087	0.000	0.000	0.000	0.000
281	A	319	LYS	1	0.903	0.958	15.899	-0.072	-0.072	0.000	0.000	0.000	0.000
282	A	320	GLY	0	-0.018	0.002	19.477	0.009	0.009	0.000	0.000	0.000	0.000
283	A	321	GLN	0	-0.028	-0.009	21.113	0.011	0.011	0.000	0.000	0.000	0.000
284	A	322	LYS	1	0.950	0.976	23.011	0.047	0.047	0.000	0.000	0.000	0.000
285	A	323	VAL	0	0.038	0.003	19.478	0.008	0.008	0.000	0.000	0.000	0.000
286	A	324	THR	0	-0.057	-0.021	22.036	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	325	LEU	0	0.005	0.002	16.898	0.013	0.013	0.000	0.000	0.000	0.000
288	A	326	GLU	-1	-0.824	-0.908	20.397	-0.076	-0.076	0.000	0.000	0.000	0.000
289	A	327	ALA	0	-0.020	-0.012	17.188	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	328	LEU	0	0.000	0.005	17.445	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	329	PRO	0	0.017	0.018	20.823	0.017	0.017	0.000	0.000	0.000	0.000
292	A	330	LYS	1	0.846	0.902	24.368	0.086	0.086	0.000	0.000	0.000	0.000
293	A	331	ASP	-1	-0.857	-0.900	27.043	-0.116	-0.116	0.000	0.000	0.000	0.000
294	A	332	VAL	0	-0.029	0.000	26.030	0.002	0.002	0.000	0.000	0.000	0.000
295	A	333	LEU	0	-0.034	-0.009	26.654	0.000	0.000	0.000	0.000	0.000	0.000
296	A	334	LEU	0	0.009	-0.006	21.278	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	335	SER	0	0.040	0.021	24.870	0.004	0.004	0.000	0.000	0.000	0.000
298	A	336	LYS	1	0.900	0.932	20.293	0.113	0.113	0.000	0.000	0.000	0.000
299	A	337	ASP	-1	-0.861	-0.929	20.986	-0.179	-0.179	0.000	0.000	0.000	0.000
300	A	338	ALA	0	0.013	0.019	20.771	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	339	MET	0	-0.033	-0.016	18.936	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	340	ASP	-1	-0.735	-0.858	16.683	-0.285	-0.285	0.000	0.000	0.000	0.000
303	A	341	ALA	0	0.017	0.027	15.830	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	342	ILE	0	-0.035	-0.023	15.501	-0.052	-0.052	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.002	-0.004	10.861	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	344	TYR	0	-0.051	-0.049	11.436	-0.119	-0.119	0.000	0.000	0.000	0.000
307	A	345	PHE	0	0.000	-0.012	11.403	-0.115	-0.115	0.000	0.000	0.000	0.000
308	A	346	LEU	0	-0.037	-0.015	10.260	-0.058	-0.058	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.026	0.020	7.420	-0.140	-0.140	0.000	0.000	0.000	0.000
310	A	348	ALA	0	-0.031	-0.003	7.355	-0.295	-0.295	0.000	0.000	0.000	0.000
311	A	349	LEU	0	0.012	-0.010	9.238	-0.102	-0.102	0.000	0.000	0.000	0.000
312	A	350	THR	0	-0.077	-0.058	5.038	-0.079	-0.079	0.000	0.000	0.000	0.000
313	A	351	GLU	-1	-0.854	-0.931	4.697	-4.022	-3.788	-0.001	-0.013	-0.220	0.000
314	A	352	LEU	0	-0.036	0.007	5.876	0.084	0.084	0.000	0.000	0.000	0.000
315	A	353	THR	0	-0.007	-0.019	7.673	-0.162	-0.162	0.000	0.000	0.000	0.000
316	A	354	GLU	-1	-0.822	-0.922	9.303	-0.338	-0.338	0.000	0.000	0.000	0.000
317	A	355	GLU	-1	-0.866	-0.942	11.636	-0.473	-0.473	0.000	0.000	0.000	0.000
318	A	356	GLN	0	0.028	0.007	11.099	-0.059	-0.059	0.000	0.000	0.000	0.000
319	A	357	LEU	0	0.007	0.016	9.867	0.064	0.064	0.000	0.000	0.000	0.000
320	A	358	LYS	1	0.829	0.892	14.051	0.434	0.434	0.000	0.000	0.000	0.000
321	A	359	ILE	0	-0.003	0.002	16.898	0.041	0.041	0.000	0.000	0.000	0.000
322	A	360	LEU	0	0.028	0.028	14.444	0.032	0.032	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.006	0.004	18.092	0.029	0.029	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.967	0.988	20.352	0.226	0.226	0.000	0.000	0.000	0.000
325	A	363	SER	0	-0.015	-0.014	21.017	0.025	0.025	0.000	0.000	0.000	0.000
326	A	364	LEU	0	-0.006	-0.007	20.586	0.016	0.016	0.000	0.000	0.000	0.000
327	A	365	GLU	-1	-0.956	-0.972	23.814	-0.169	-0.169	0.000	0.000	0.000	0.000
328	A	366	LYS	1	0.771	0.868	26.114	0.175	0.175	0.000	0.000	0.000	0.000
329	A	367	LYS	1	0.855	0.938	26.965	0.166	0.166	0.000	0.000	0.000	0.000
330	A	368	ILE	0	0.021	0.015	24.397	0.007	0.007	0.000	0.000	0.000	0.000
331	A	369	LEU	0	0.018	0.011	20.900	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	370	PRO	0	0.002	-0.003	23.735	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	371	VAL	0	0.009	0.013	26.073	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	372	GLN	0	0.021	-0.005	21.098	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	373	LEU	0	0.014	0.011	20.625	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.945	0.985	22.400	0.181	0.181	0.000	0.000	0.000	0.000
337	A	375	LEU	0	0.015	0.022	22.760	0.004	0.004	0.000	0.000	0.000	0.000
338	A	376	VAL	0	0.030	0.017	17.659	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	GLU	-1	-0.886	-0.925	20.730	-0.275	-0.275	0.000	0.000	0.000	0.000
340	A	378	SER	0	-0.047	-0.043	22.186	0.011	0.011	0.000	0.000	0.000	0.000
341	A	379	THR	0	0.014	-0.007	21.684	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	380	LEU	0	-0.006	-0.004	16.504	0.005	0.005	0.000	0.000	0.000	0.000
343	A	381	GLU	-1	-0.891	-0.944	20.681	-0.213	-0.213	0.000	0.000	0.000	0.000
344	A	382	GLN	0	-0.052	-0.030	23.679	0.010	0.010	0.000	0.000	0.000	0.000
345	A	383	ASN	0	0.034	0.033	22.168	0.007	0.007	0.000	0.000	0.000	0.000
346	A	384	PHE	0	0.006	0.025	16.939	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	385	LEU	0	-0.054	-0.045	20.075	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	386	GLN	0	-0.015	0.019	22.502	0.014	0.014	0.000	0.000	0.000	0.000
349	A	387	ASP	-1	-0.809	-0.899	21.490	-0.160	-0.160	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.851	0.910	21.809	0.117	0.117	0.000	0.000	0.000	0.000
351	A	389	GLU	-1	-0.895	-0.961	22.130	-0.167	-0.167	0.000	0.000	0.000	0.000
352	A	390	GLY	0	-0.024	-0.004	23.209	0.018	0.018	0.000	0.000	0.000	0.000
353	A	391	VAL	0	-0.022	-0.001	25.149	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	392	PHE	0	-0.005	-0.004	25.004	0.013	0.013	0.000	0.000	0.000	0.000
355	A	393	PRO	0	0.014	0.000	29.111	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	394	LEU	0	0.011	0.007	26.522	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	395	GLN	0	-0.043	-0.033	30.002	0.005	0.005	0.000	0.000	0.000	0.000
358	A	396	PRO	0	0.063	0.020	31.299	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.882	-0.947	32.845	-0.153	-0.153	0.000	0.000	0.000	0.000
360	A	398	LEU	0	-0.018	-0.013	27.239	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	399	LEU	0	0.006	-0.005	26.239	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	400	SER	0	-0.064	-0.014	30.013	0.006	0.006	0.000	0.000	0.000	0.000
363	A	401	SER	0	-0.025	-0.010	31.568	0.005	0.005	0.000	0.000	0.000	0.000
364	A	402	LEU	0	-0.048	-0.012	26.973	0.000	0.000	0.000	0.000	0.000	0.000
365	A	403	GLY	0	0.070	0.042	31.050	0.008	0.008	0.000	0.000	0.000	0.000
366	A	404	GLU	-1	-0.818	-0.893	30.431	-0.143	-0.143	0.000	0.000	0.000	0.000
367	A	405	GLU	-1	-0.806	-0.887	27.121	-0.168	-0.168	0.000	0.000	0.000	0.000
368	A	406	GLU	-1	-0.838	-0.940	26.592	-0.168	-0.168	0.000	0.000	0.000	0.000
369	A	407	LEU	0	-0.001	0.007	25.687	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	408	THR	0	0.016	0.004	24.555	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	409	LEU	0	-0.035	-0.028	22.045	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	410	THR	0	-0.008	-0.009	20.969	-0.036	-0.036	0.000	0.000	0.000	0.000
373	A	411	GLU	-1	-0.794	-0.874	20.947	-0.206	-0.206	0.000	0.000	0.000	0.000
374	A	412	ALA	0	-0.033	-0.014	19.178	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	413	LEU	0	-0.029	-0.006	15.568	-0.041	-0.041	0.000	0.000	0.000	0.000
376	A	414	VAL	0	0.005	-0.007	15.981	-0.061	-0.061	0.000	0.000	0.000	0.000
377	A	415	GLY	0	0.043	0.036	16.979	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	416	LEU	0	-0.090	-0.051	13.140	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	417	SER	0	-0.050	-0.019	12.438	-0.095	-0.095	0.000	0.000	0.000	0.000
380	A	418	GLY	0	0.008	0.007	13.505	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	419	LEU	0	-0.041	-0.007	15.700	0.044	0.044	0.000	0.000	0.000	0.000
382	A	420	GLU	-1	-0.945	-0.967	18.895	-0.191	-0.191	0.000	0.000	0.000	0.000
383	A	421	VAL	0	0.011	-0.006	21.615	0.015	0.015	0.000	0.000	0.000	0.000
384	A	422	GLN	0	-0.004	0.006	24.548	0.001	0.001	0.000	0.000	0.000	0.000
385	A	423	ARG	1	0.785	0.817	27.843	0.157	0.157	0.000	0.000	0.000	0.000
386	A	424	SER	0	-0.047	-0.027	30.152	0.002	0.002	0.000	0.000	0.000	0.000
387	A	425	GLY	0	-0.048	0.016	32.391	0.005	0.005	0.000	0.000	0.000	0.000
388	A	426	PRO	0	0.010	0.005	30.038	0.006	0.006	0.000	0.000	0.000	0.000
389	A	427	GLN	0	-0.036	-0.042	29.269	0.006	0.006	0.000	0.000	0.000	0.000
390	A	428	TYR	0	-0.048	-0.057	23.222	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	429	ALA	0	0.032	0.026	22.915	0.014	0.014	0.000	0.000	0.000	0.000
392	A	430	TRP	0	-0.025	-0.010	18.597	-0.040	-0.040	0.000	0.000	0.000	0.000
393	A	431	ASP	-1	-0.775	-0.911	17.480	-0.253	-0.253	0.000	0.000	0.000	0.000
394	A	432	PRO	0	0.001	0.008	17.028	-0.046	-0.046	0.000	0.000	0.000	0.000
395	A	433	ASP	-1	-0.825	-0.906	14.402	-0.295	-0.295	0.000	0.000	0.000	0.000
396	A	434	THR	0	-0.005	0.004	12.096	-0.053	-0.053	0.000	0.000	0.000	0.000
397	A	435	ARG	1	0.856	0.921	12.816	0.338	0.338	0.000	0.000	0.000	0.000
398	A	436	HIS	0	0.024	0.028	7.141	0.136	0.136	0.000	0.000	0.000	0.000
399	A	437	ASN	0	0.039	0.008	7.906	0.073	0.073	0.000	0.000	0.000	0.000
400	A	438	LEU	0	0.040	0.028	10.408	0.013	0.013	0.000	0.000	0.000	0.000
401	A	439	CYS	0	-0.082	-0.037	12.316	0.062	0.062	0.000	0.000	0.000	0.000
402	A	440	ALA	0	0.043	0.029	9.302	0.062	0.062	0.000	0.000	0.000	0.000
403	A	441	LEU	0	0.027	0.021	11.384	0.073	0.073	0.000	0.000	0.000	0.000
404	A	442	TYR	0	-0.013	-0.029	13.880	0.057	0.057	0.000	0.000	0.000	0.000
405	A	443	ALA	0	0.002	0.008	13.600	0.054	0.054	0.000	0.000	0.000	0.000
406	A	444	GLY	0	0.005	-0.011	14.335	0.045	0.045	0.000	0.000	0.000	0.000
407	A	445	LEU	0	-0.022	-0.020	14.984	0.060	0.060	0.000	0.000	0.000	0.000
408	A	446	SER	0	-0.048	-0.025	18.363	0.058	0.058	0.000	0.000	0.000	0.000
409	A	447	LEU	0	-0.019	0.001	16.290	0.043	0.043	0.000	0.000	0.000	0.000
410	A	448	LEU	0	0.026	0.008	16.731	0.042	0.042	0.000	0.000	0.000	0.000
411	A	449	HIS	0	0.049	0.023	20.290	0.034	0.034	0.000	0.000	0.000	0.000
412	A	450	LEU	0	-0.057	-0.020	22.259	0.026	0.026	0.000	0.000	0.000	0.000
413	A	451	LEU	0	-0.080	-0.043	20.166	0.022	0.022	0.000	0.000	0.000	0.000
414	A	452	SER	0	-0.038	-0.028	24.090	0.016	0.016	0.000	0.000	0.000	0.000
415	A	453	ARG	1	0.766	0.886	26.222	0.217	0.217	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:PRO)