FMO DATABASE

FMODB ID: 94RN2

Calculation Name: 3X0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3X0U

Chain ID: A

ChEMBL ID:

UniProt ID:

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	OptH
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	425
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7905318.464382
FMO2-HF: Nuclear repulsion	7735710.935313
FMO2-HF: Total energy	-169607.52907
FMO2-MP2: Total energy	-170108.303471

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-35.602	-25.138	7.386	-6.721	-11.131	-0.056

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.001

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	14	GLU	-1	-0.901	-0.956	2.564	-13.152	-8.297	3.368	-3.081	-5.142	-0.027
4	A	15	PHE	0	-0.100	-0.053	4.809	0.306	0.368	-0.001	-0.007	-0.054	0.000
5	A	16	ASN	0	0.058	0.012	5.756	0.406	0.406	0.000	0.000	0.000	0.000
6	A	17	PRO	0	-0.070	-0.034	7.783	0.368	0.368	0.000	0.000	0.000	0.000
7	A	18	ASN	0	0.049	0.024	9.547	0.458	0.458	0.000	0.000	0.000	0.000
8	A	19	ASN	0	0.020	0.001	6.968	0.222	0.222	0.000	0.000	0.000	0.000
9	A	20	ALA	0	-0.046	-0.017	11.059	0.202	0.202	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.904	0.952	14.335	0.678	0.678	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.832	0.934	7.616	1.276	1.276	0.000	0.000	0.000	0.000
12	A	23	SER	0	-0.006	-0.007	13.745	0.130	0.130	0.000	0.000	0.000	0.000
13	A	24	TYR	0	-0.052	-0.055	10.116	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	25	LEU	0	-0.030	0.015	16.945	0.029	0.029	0.000	0.000	0.000	0.000
15	A	26	PHE	0	-0.004	-0.002	20.608	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.858	-0.942	23.205	-0.265	-0.265	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.092	-0.062	26.037	0.006	0.006	0.000	0.000	0.000	0.000
18	A	29	TYR	0	-0.067	-0.040	29.331	0.018	0.018	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.695	-0.818	24.528	-0.335	-0.335	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.004	-0.001	27.114	0.018	0.018	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.842	-0.936	27.592	-0.301	-0.301	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.074	0.035	27.347	0.017	0.017	0.000	0.000	0.000	0.000
23	A	34	ASN	0	-0.056	-0.025	26.297	0.019	0.019	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.007	0.011	30.033	0.020	0.020	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.042	0.018	32.666	0.012	0.012	0.000	0.000	0.000	0.000
26	A	37	PHE	0	0.073	0.020	29.986	0.007	0.007	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.734	0.832	26.952	0.287	0.287	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.012	0.020	32.937	0.011	0.011	0.000	0.000	0.000	0.000
29	A	40	MET	0	-0.039	-0.027	36.468	0.009	0.009	0.000	0.000	0.000	0.000
30	A	41	VAL	0	0.034	0.010	33.964	0.008	0.008	0.000	0.000	0.000	0.000
31	A	42	SER	0	-0.090	-0.051	34.351	0.005	0.005	0.000	0.000	0.000	0.000
32	A	43	PHE	0	0.006	0.013	36.700	0.011	0.011	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.050	0.046	39.484	0.010	0.010	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.004	-0.020	37.558	0.003	0.003	0.000	0.000	0.000	0.000
35	A	46	SER	0	-0.079	-0.072	41.400	0.004	0.004	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.085	-0.047	43.677	0.010	0.010	0.000	0.000	0.000	0.000
37	A	48	ILE	0	-0.037	-0.010	40.588	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	PRO	0	-0.006	-0.004	45.121	0.002	0.002	0.000	0.000	0.000	0.000
39	A	50	TYR	0	-0.068	-0.049	47.491	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.024	0.039	44.487	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.017	0.008	45.662	0.006	0.006	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.013	0.006	44.877	0.000	0.000	0.000	0.000	0.000	0.000
43	A	54	PHE	0	0.036	-0.002	39.697	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.051	0.026	38.622	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	56	SER	0	0.028	0.022	39.235	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	57	THR	0	-0.045	-0.033	39.461	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.009	-0.005	34.362	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	59	TRP	0	-0.021	0.003	35.728	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	60	ASN	0	0.021	-0.011	36.688	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	61	ILE	0	-0.041	0.004	33.574	0.001	0.001	0.000	0.000	0.000	0.000
51	A	62	PHE	0	0.011	-0.005	28.849	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	63	TRP	0	-0.020	-0.013	31.149	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	64	PRO	0	-0.009	0.018	34.386	0.013	0.013	0.000	0.000	0.000	0.000
54	A	65	ASN	0	-0.035	-0.029	37.561	0.006	0.006	0.000	0.000	0.000	0.000
55	A	66	THR	0	0.026	-0.003	40.756	0.006	0.006	0.000	0.000	0.000	0.000
56	A	67	PRO	0	-0.027	0.013	44.267	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.047	-0.048	47.102	0.004	0.004	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.955	-0.997	46.354	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	70	PRO	0	-0.042	0.000	41.960	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.880	-0.930	38.734	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.112	-0.042	35.794	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	73	GLH	0	-0.091	-0.095	30.471	0.005	0.005	0.000	0.000	0.000	0.000
63	A	74	ASN	0	0.039	0.013	29.694	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.020	0.007	27.620	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	76	TRP	0	-0.002	-0.019	24.046	0.000	0.000	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.898	-0.951	25.724	-0.329	-0.329	0.000	0.000	0.000	0.000
67	A	78	GLN	0	-0.005	-0.005	27.612	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	79	LEU	0	-0.033	-0.021	23.465	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.831	0.906	22.992	0.358	0.358	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.785	-0.838	23.824	-0.349	-0.349	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.845	0.910	21.575	0.388	0.388	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.005	-0.011	18.433	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.001	0.004	19.911	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.931	-0.956	21.756	-0.371	-0.371	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.110	-0.051	16.846	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	87	VAL	0	-0.030	-0.018	14.874	-0.137	-0.137	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.907	-0.962	15.950	-0.835	-0.835	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.903	-0.967	18.627	-0.476	-0.476	0.000	0.000	0.000	0.000
79	A	90	SER	0	-0.021	-0.008	17.891	0.016	0.016	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.018	0.000	13.674	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.013	0.014	17.548	0.019	0.019	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.884	-0.938	21.002	-0.476	-0.476	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.060	-0.035	18.326	0.031	0.031	0.000	0.000	0.000	0.000
84	A	95	ILE	0	0.007	0.000	18.132	0.027	0.027	0.000	0.000	0.000	0.000
85	A	96	ASN	0	0.065	0.030	21.164	0.036	0.036	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.026	0.030	23.786	0.035	0.035	0.000	0.000	0.000	0.000
87	A	98	ILE	0	-0.026	0.014	19.281	0.036	0.036	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.031	-0.026	23.871	0.033	0.033	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.934	-0.972	26.357	-0.318	-0.318	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.098	-0.078	26.118	0.020	0.020	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.976	0.986	23.645	0.484	0.484	0.000	0.000	0.000	0.000
92	A	103	ILE	0	0.015	0.037	25.259	0.023	0.023	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.937	0.980	28.443	0.306	0.306	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.911	-0.958	29.779	-0.303	-0.303	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.027	-0.037	29.686	0.019	0.019	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.815	0.891	32.290	0.251	0.251	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.795	-0.871	34.367	-0.216	-0.216	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.872	0.951	35.166	0.212	0.212	0.000	0.000	0.000	0.000
99	A	110	ILE	0	-0.022	-0.021	33.439	0.011	0.011	0.000	0.000	0.000	0.000
100	A	111	GLN	0	-0.043	-0.012	37.537	0.005	0.005	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.864	-0.922	40.223	-0.158	-0.158	0.000	0.000	0.000	0.000
102	A	113	ILE	0	-0.012	-0.013	37.985	0.009	0.009	0.000	0.000	0.000	0.000
103	A	114	ASN	0	-0.044	-0.044	40.017	0.012	0.012	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.892	-0.933	43.359	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.030	-0.008	45.067	0.010	0.010	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.044	-0.037	42.897	0.007	0.007	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-1.019	-0.996	46.973	-0.116	-0.116	0.000	0.000	0.000	0.000
108	A	119	ASN	0	-0.039	-0.018	49.330	0.010	0.010	0.000	0.000	0.000	0.000
109	A	120	PHE	0	-0.103	-0.060	50.052	0.006	0.006	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.000	0.026	49.957	0.004	0.004	0.000	0.000	0.000	0.000
111	A	122	TYR	0	0.035	-0.006	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	ALA	0	-0.013	-0.006	46.225	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.035	-0.014	47.461	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.063	0.041	43.627	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.875	0.951	42.818	0.120	0.120	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.933	-0.975	41.581	-0.149	-0.149	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.843	-0.918	40.363	-0.176	-0.176	0.000	0.000	0.000	0.000
118	A	129	TYR	0	-0.042	-0.052	36.061	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	130	ILE	0	-0.015	-0.013	36.912	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.011	-0.003	35.870	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.019	0.019	33.289	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	133	VAL	0	0.002	-0.007	31.853	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.117	-0.084	30.939	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	135	HIS	0	-0.024	-0.005	30.722	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	136	TYR	0	0.007	0.022	29.621	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.011	-0.011	27.862	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	138	ILE	0	-0.007	-0.001	26.512	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.011	0.008	22.797	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.044	-0.001	22.044	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.817	-0.931	19.419	-0.534	-0.534	0.000	0.000	0.000	0.000
131	A	142	GLU	-1	-0.916	-0.963	16.727	-0.809	-0.809	0.000	0.000	0.000	0.000
132	A	143	ASN	0	-0.133	-0.071	16.802	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	144	PHE	0	-0.024	-0.008	16.662	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.936	0.982	13.893	0.762	0.762	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.898	0.944	7.291	2.482	2.482	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.914	-0.965	6.766	-1.397	-1.397	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.067	-0.017	6.897	-0.456	-0.456	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.864	-0.943	2.798	-10.269	-8.338	0.943	-1.134	-1.740	-0.013
139	A	150	GLY	0	-0.049	-0.040	2.708	-3.101	-1.295	1.071	-1.107	-1.770	-0.012
140	A	151	ASP	-1	-0.888	-0.933	2.217	-9.617	-7.989	2.002	-1.369	-2.262	-0.004
141	A	152	GLU	-1	-0.818	-0.913	3.916	-1.356	-1.174	0.003	-0.023	-0.163	0.000
142	A	153	TRP	0	0.007	0.005	7.195	0.621	0.621	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.001	-0.003	9.124	0.327	0.327	0.000	0.000	0.000	0.000
144	A	155	GLY	0	0.041	0.009	9.852	0.245	0.245	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.061	0.022	11.421	0.266	0.266	0.000	0.000	0.000	0.000
146	A	157	ALA	0	-0.005	0.001	13.357	0.185	0.185	0.000	0.000	0.000	0.000
147	A	158	ILE	0	0.013	0.006	14.055	0.134	0.134	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.012	0.020	16.027	0.077	0.077	0.000	0.000	0.000	0.000
149	A	160	PRO	0	0.008	0.002	17.362	0.068	0.068	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.002	0.016	19.317	0.058	0.058	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.006	0.024	16.415	0.054	0.054	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.022	0.007	19.860	0.049	0.049	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.013	-0.005	22.310	0.054	0.054	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.023	-0.011	22.538	0.044	0.044	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.063	0.028	21.538	0.029	0.029	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.023	0.015	24.611	0.028	0.028	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.000	0.036	27.599	0.030	0.030	0.000	0.000	0.000	0.000
158	A	169	GLN	0	-0.024	-0.038	23.964	0.011	0.011	0.000	0.000	0.000	0.000
159	A	170	ILE	0	0.002	-0.005	26.137	0.025	0.025	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.016	-0.030	29.674	0.023	0.023	0.000	0.000	0.000	0.000
161	A	172	TYR	0	0.036	0.017	32.304	0.017	0.017	0.000	0.000	0.000	0.000
162	A	173	MET	0	-0.020	0.008	28.476	0.016	0.016	0.000	0.000	0.000	0.000
163	A	174	ALA	0	0.010	-0.001	33.530	0.014	0.014	0.000	0.000	0.000	0.000
164	A	175	CYS	0	-0.040	-0.005	35.355	0.014	0.014	0.000	0.000	0.000	0.000
165	A	176	GLY	0	-0.007	0.006	37.336	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.064	-0.051	35.844	0.010	0.010	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.761	-0.886	39.607	-0.140	-0.140	0.000	0.000	0.000	0.000
168	A	179	TYR	0	0.023	0.028	41.769	0.004	0.004	0.000	0.000	0.000	0.000
169	A	180	LYS	1	0.901	0.969	42.474	0.114	0.114	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.920	-0.969	43.931	-0.101	-0.101	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.929	-0.964	46.619	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	183	PHE	0	-0.028	-0.028	41.137	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.012	0.018	45.707	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	PHE	0	-0.080	-0.025	40.385	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.044	-0.043	43.746	0.006	0.006	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.854	-0.938	42.876	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	188	SER	0	-0.046	-0.030	40.697	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.833	-0.912	39.019	-0.148	-0.148	0.000	0.000	0.000	0.000
179	A	190	VAL	0	0.076	0.032	38.086	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	191	HIS	0	-0.054	-0.024	37.357	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	LYS	1	0.902	0.953	34.515	0.150	0.150	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.042	0.039	33.213	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.003	-0.014	32.757	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	195	ARG	1	0.951	0.978	29.962	0.178	0.178	0.000	0.000	0.000	0.000
185	A	196	ASN	0	-0.052	-0.038	28.755	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	197	ILE	0	0.035	0.029	27.850	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.889	-0.953	27.744	-0.200	-0.200	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.860	0.930	22.027	0.354	0.354	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.025	0.029	22.480	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	201	TYR	0	0.000	-0.007	22.831	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	202	ASP	-1	-0.841	-0.903	23.142	-0.245	-0.245	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.879	-0.944	19.348	-0.424	-0.424	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.029	-0.019	18.473	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	205	SER	0	-0.031	-0.024	18.876	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.018	0.014	17.358	0.012	0.012	0.000	0.000	0.000	0.000
196	A	207	TYR	0	0.034	0.018	11.876	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	208	ILE	0	-0.013	-0.013	14.564	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.062	-0.035	16.494	0.009	0.009	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.950	-0.971	10.565	-0.722	-0.722	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.019	0.014	10.895	0.007	0.007	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.001	-0.021	12.929	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	213	ALA	0	-0.008	0.006	13.601	0.064	0.064	0.000	0.000	0.000	0.000
203	A	214	TRP	0	-0.029	-0.004	5.400	0.285	0.285	0.000	0.000	0.000	0.000
204	A	215	ALA	0	0.020	-0.009	10.212	0.083	0.083	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.887	-0.918	12.169	0.025	0.025	0.000	0.000	0.000	0.000
206	A	217	ASN	0	0.003	-0.005	10.261	0.156	0.156	0.000	0.000	0.000	0.000
207	A	218	ASP	-1	-0.826	-0.889	7.179	-0.675	-0.675	0.000	0.000	0.000	0.000
208	A	219	SER	0	0.007	-0.009	9.532	0.123	0.123	0.000	0.000	0.000	0.000
209	A	220	TYR	0	-0.030	-0.012	12.991	0.050	0.050	0.000	0.000	0.000	0.000
210	A	221	ASN	0	-0.057	-0.039	7.975	0.086	0.086	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.101	-0.046	8.388	0.170	0.170	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.000	0.039	12.262	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.022	-0.026	15.957	0.076	0.076	0.000	0.000	0.000	0.000
214	A	225	GLN	0	-0.028	-0.047	18.996	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	226	ASP	-1	-0.900	-0.949	22.310	0.057	0.057	0.000	0.000	0.000	0.000
216	A	227	ASN	0	0.013	0.020	18.250	0.012	0.012	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.029	0.018	17.861	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	229	TYR	0	0.005	-0.010	19.838	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	230	ASP	-1	-0.810	-0.916	21.828	-0.121	-0.121	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.922	-0.964	16.276	-0.288	-0.288	0.000	0.000	0.000	0.000
221	A	232	VAL	0	0.041	0.027	16.259	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	233	MET	0	-0.028	-0.019	18.078	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	234	GLY	0	0.022	0.031	20.256	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.037	0.010	15.637	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	236	ARG	1	0.829	0.916	17.529	0.014	0.014	0.000	0.000	0.000	0.000
226	A	237	SER	0	-0.004	-0.007	19.978	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	238	TRP	0	-0.045	-0.020	17.341	0.043	0.043	0.000	0.000	0.000	0.000
228	A	239	CYS	0	-0.035	-0.008	17.295	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	240	THR	0	0.018	0.012	19.964	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.008	0.009	23.597	0.004	0.004	0.000	0.000	0.000	0.000
231	A	242	HIS	1	0.886	0.938	20.995	0.415	0.415	0.000	0.000	0.000	0.000
232	A	243	GLY	0	0.120	0.055	20.790	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	244	PHE	0	-0.003	-0.004	19.644	0.024	0.024	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.825	-0.911	23.988	-0.200	-0.200	0.000	0.000	0.000	0.000
235	A	246	HIS	0	-0.065	-0.029	24.534	0.017	0.017	0.000	0.000	0.000	0.000
236	A	247	MET	0	0.019	0.021	21.927	0.005	0.005	0.000	0.000	0.000	0.000
237	A	248	LEU	0	0.003	0.018	25.708	0.020	0.020	0.000	0.000	0.000	0.000
238	A	249	ILE	0	-0.006	-0.003	29.015	0.017	0.017	0.000	0.000	0.000	0.000
239	A	250	TRP	0	-0.022	-0.032	22.115	0.011	0.011	0.000	0.000	0.000	0.000
240	A	251	GLN	0	-0.006	0.003	28.251	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.952	0.989	29.744	0.143	0.143	0.000	0.000	0.000	0.000
242	A	253	ILE	0	-0.006	-0.002	31.873	0.010	0.010	0.000	0.000	0.000	0.000
243	A	254	LYS	1	0.829	0.905	27.620	0.207	0.207	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-1.015	-1.006	32.121	-0.129	-0.129	0.000	0.000	0.000	0.000
245	A	256	LEU	0	-0.067	-0.045	34.569	0.012	0.012	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.875	0.951	35.282	0.149	0.149	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.891	0.953	36.777	0.126	0.126	0.000	0.000	0.000	0.000
248	A	259	VAL	0	0.016	-0.015	35.088	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.882	-0.883	37.111	-0.129	-0.129	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.048	-0.037	35.460	0.008	0.008	0.000	0.000	0.000	0.000
251	A	262	PHE	0	0.013	0.016	38.965	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.048	-0.035	33.097	0.002	0.002	0.000	0.000	0.000	0.000
253	A	264	HIS	1	0.877	0.942	36.570	0.104	0.104	0.000	0.000	0.000	0.000
254	A	265	SER	0	0.002	-0.012	31.356	0.004	0.004	0.000	0.000	0.000	0.000
255	A	266	ASN	0	0.055	0.020	32.948	0.010	0.010	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.008	0.008	26.494	0.013	0.013	0.000	0.000	0.000	0.000
257	A	268	ILE	0	-0.024	-0.012	28.510	0.004	0.004	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.017	0.017	26.101	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	270	TYR	0	0.006	-0.024	24.600	0.025	0.025	0.000	0.000	0.000	0.000
260	A	271	SER	0	-0.026	-0.017	25.943	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	272	PRO	0	0.014	0.033	25.227	0.013	0.013	0.000	0.000	0.000	0.000
262	A	273	ALA	0	0.001	-0.005	26.421	0.010	0.010	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.050	-0.022	28.487	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	275	GLY	0	-0.001	-0.016	31.376	0.008	0.008	0.000	0.000	0.000	0.000
265	A	276	PHE	0	-0.074	-0.034	30.905	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	277	PRO	0	0.029	0.023	26.881	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	SER	0	0.027	0.004	28.245	0.010	0.010	0.000	0.000	0.000	0.000
268	A	279	GLY	0	-0.011	-0.018	27.656	0.004	0.004	0.000	0.000	0.000	0.000
269	A	280	ASN	0	-0.042	-0.028	27.949	0.015	0.015	0.000	0.000	0.000	0.000
270	A	281	PHE	0	0.025	0.001	27.003	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	282	ASN	0	0.010	-0.010	23.833	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	283	TYR	0	-0.053	-0.012	23.651	0.010	0.010	0.000	0.000	0.000	0.000
273	A	284	ILE	0	-0.008	-0.002	25.189	0.004	0.004	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.012	-0.009	21.112	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	286	THR	0	-0.081	-0.046	19.591	0.003	0.003	0.000	0.000	0.000	0.000
276	A	287	GLY	0	0.025	0.046	20.896	0.037	0.037	0.000	0.000	0.000	0.000
277	A	288	THR	0	-0.043	-0.027	21.209	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.843	-0.961	22.036	-0.163	-0.163	0.000	0.000	0.000	0.000
279	A	290	ASP	-1	-1.042	-1.019	24.005	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.887	-0.930	25.204	0.084	0.084	0.000	0.000	0.000	0.000
281	A	292	ILE	0	-0.039	-0.011	24.739	0.007	0.007	0.000	0.000	0.000	0.000
282	A	293	PRO	0	-0.016	0.006	28.731	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	294	GLN	0	0.034	0.042	32.514	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	295	PRO	0	-0.030	-0.034	34.982	0.009	0.009	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.002	0.009	28.154	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.967	0.986	27.448	0.064	0.064	0.000	0.000	0.000	0.000
287	A	298	PRO	0	-0.030	-0.004	32.131	0.011	0.011	0.000	0.000	0.000	0.000
288	A	299	ASN	0	0.040	0.005	34.410	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	300	MET	0	-0.036	-0.014	34.504	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	301	PHE	0	-0.060	-0.038	37.145	0.010	0.010	0.000	0.000	0.000	0.000
291	A	302	GLY	0	-0.007	-0.009	40.931	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.965	-0.980	39.396	-0.075	-0.075	0.000	0.000	0.000	0.000
293	A	304	ARG	1	0.838	0.902	38.270	0.056	0.056	0.000	0.000	0.000	0.000
294	A	305	ARG	1	0.863	0.930	31.167	0.095	0.095	0.000	0.000	0.000	0.000
295	A	306	ASN	0	-0.043	-0.041	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	307	ARG	1	0.726	0.811	37.392	0.086	0.086	0.000	0.000	0.000	0.000
297	A	308	ILE	0	0.022	0.019	38.679	0.006	0.006	0.000	0.000	0.000	0.000
298	A	309	VAL	0	-0.007	-0.011	42.650	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	310	LYS	1	0.918	0.965	45.849	0.025	0.025	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.008	0.017	42.582	0.001	0.001	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.877	-0.924	45.813	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	313	SER	0	-0.020	-0.010	45.676	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	TRP	0	-0.006	-0.015	46.444	0.002	0.002	0.000	0.000	0.000	0.000
304	A	315	ASN	0	0.082	0.048	46.406	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	316	SER	0	0.006	-0.019	45.374	0.002	0.002	0.000	0.000	0.000	0.000
306	A	317	ILE	0	-0.004	0.002	47.460	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.916	-0.940	48.524	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	319	ILE	0	-0.014	-0.010	44.698	0.004	0.004	0.000	0.000	0.000	0.000
309	A	320	HIS	0	-0.064	-0.047	45.575	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.021	-0.030	49.511	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	TYR	0	0.047	0.049	47.609	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	ASN	0	-0.030	0.000	48.172	0.002	0.002	0.000	0.000	0.000	0.000
313	A	324	ARG	1	0.778	0.871	42.826	0.012	0.012	0.000	0.000	0.000	0.000
314	A	325	VAL	0	0.028	0.010	40.952	0.000	0.000	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.025	0.024	42.760	0.004	0.004	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.845	0.934	42.315	0.005	0.005	0.000	0.000	0.000	0.000
317	A	328	LEU	0	0.005	-0.003	39.583	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.907	0.965	43.055	0.012	0.012	0.000	0.000	0.000	0.000
319	A	330	LEU	0	0.026	0.023	38.945	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	331	THR	0	-0.031	-0.015	43.382	0.006	0.006	0.000	0.000	0.000	0.000
321	A	332	TYR	0	0.060	0.026	37.717	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	333	GLU	-1	-0.755	-0.851	43.493	-0.052	-0.052	0.000	0.000	0.000	0.000
323	A	334	ASN	0	-0.085	-0.035	42.194	0.002	0.002	0.000	0.000	0.000	0.000
324	A	335	GLY	0	-0.015	-0.009	45.814	0.004	0.004	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.890	-0.931	41.255	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	337	VAL	0	0.000	-0.018	45.001	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	338	VAL	0	0.005	0.006	38.821	0.005	0.005	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.999	-1.001	42.233	0.003	0.003	0.000	0.000	0.000	0.000
329	A	340	LEU	0	-0.009	0.007	37.214	0.002	0.002	0.000	0.000	0.000	0.000
330	A	341	GLY	0	0.061	0.026	39.682	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	342	LYS	1	0.936	0.965	40.887	-0.035	-0.035	0.000	0.000	0.000	0.000
332	A	343	ALA	0	-0.012	-0.022	43.977	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	344	HIS	0	-0.033	-0.010	43.512	0.006	0.006	0.000	0.000	0.000	0.000
334	A	345	LYS	1	0.892	0.933	48.697	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.011	-0.019	51.158	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	347	ASP	-1	-0.769	-0.852	48.058	0.001	0.001	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.973	-0.999	50.530	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	349	HIS	0	-0.014	-0.007	50.971	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	TYR	0	-0.074	-0.057	51.256	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	351	GLN	0	-0.076	-0.036	48.970	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	352	SER	0	0.020	-0.006	49.960	0.000	0.000	0.000	0.000	0.000	0.000
342	A	353	ILE	0	-0.034	-0.009	47.286	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	354	GLU	-1	-0.883	-0.946	48.758	-0.034	-0.034	0.000	0.000	0.000	0.000
344	A	355	LEU	0	0.020	-0.005	43.415	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	356	ASN	0	-0.075	-0.035	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	357	GLY	0	0.007	-0.005	47.779	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	358	ALA	0	-0.014	0.025	46.472	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	359	TYR	0	0.058	0.013	40.363	0.002	0.002	0.000	0.000	0.000	0.000
349	A	360	ILE	0	-0.014	-0.011	39.102	0.001	0.001	0.000	0.000	0.000	0.000
350	A	361	LYS	1	0.919	0.968	38.933	0.092	0.092	0.000	0.000	0.000	0.000
351	A	362	TYR	0	-0.017	-0.014	36.829	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	363	VAL	0	0.011	0.009	35.835	0.010	0.010	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.893	-0.937	36.911	-0.105	-0.105	0.000	0.000	0.000	0.000
354	A	365	VAL	0	0.005	-0.013	35.294	0.009	0.009	0.000	0.000	0.000	0.000
355	A	366	ILE	0	-0.027	-0.003	37.202	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.047	0.029	35.458	0.006	0.006	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.033	-0.030	37.434	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	369	GLY	0	-0.020	0.024	39.081	0.005	0.005	0.000	0.000	0.000	0.000
359	A	370	PRO	0	-0.063	-0.045	39.892	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	371	GLU	-1	-0.858	-0.965	35.693	0.035	0.035	0.000	0.000	0.000	0.000
361	A	372	ALA	0	-0.009	0.010	37.515	0.002	0.002	0.000	0.000	0.000	0.000
362	A	373	ILE	0	0.035	0.019	34.787	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	374	ASP	-1	-0.746	-0.816	38.700	-0.025	-0.025	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.936	0.958	40.947	0.060	0.060	0.000	0.000	0.000	0.000
365	A	376	ILE	0	-0.001	0.012	38.628	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	377	VAL	0	-0.060	-0.031	40.940	0.004	0.004	0.000	0.000	0.000	0.000
367	A	378	PHE	0	0.021	0.005	39.346	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	379	HIS	0	-0.001	-0.002	41.278	0.004	0.004	0.000	0.000	0.000	0.000
369	A	380	PHE	0	0.033	0.000	42.262	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	381	SER	0	-0.011	-0.015	43.625	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.855	-0.909	45.147	-0.068	-0.068	0.000	0.000	0.000	0.000
372	A	383	ASP	-1	-0.916	-0.964	47.671	-0.077	-0.077	0.000	0.000	0.000	0.000
373	A	384	ARG	1	0.722	0.880	48.982	0.059	0.059	0.000	0.000	0.000	0.000
374	A	385	THR	0	0.001	-0.010	46.200	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	386	PHE	0	-0.011	-0.003	45.083	0.004	0.004	0.000	0.000	0.000	0.000
376	A	387	VAL	0	0.011	0.008	45.110	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	388	VAL	0	0.017	0.025	43.701	0.005	0.005	0.000	0.000	0.000	0.000
378	A	389	GLY	0	0.038	0.023	44.390	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	390	GLU	-1	-0.891	-0.951	45.768	-0.026	-0.026	0.000	0.000	0.000	0.000
380	A	391	ASN	0	-0.025	-0.011	44.323	0.001	0.001	0.000	0.000	0.000	0.000
381	A	392	SER	0	-0.022	-0.045	43.585	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	GLY	0	-0.047	-0.031	44.905	0.002	0.002	0.000	0.000	0.000	0.000
383	A	394	LYS	1	0.873	0.924	38.175	0.038	0.038	0.000	0.000	0.000	0.000
384	A	395	PRO	0	-0.014	-0.001	37.443	0.000	0.000	0.000	0.000	0.000	0.000
385	A	396	SER	0	-0.019	-0.019	38.426	0.005	0.005	0.000	0.000	0.000	0.000
386	A	397	VAL	0	0.023	0.021	31.993	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	398	ARG	1	0.907	0.954	34.915	0.132	0.132	0.000	0.000	0.000	0.000
388	A	399	LEU	0	0.004	0.005	30.686	-0.010	-0.010	0.000	0.000	0.000	0.000
389	A	400	GLN	0	0.002	-0.011	32.143	0.013	0.013	0.000	0.000	0.000	0.000
390	A	401	LEU	0	0.039	0.042	28.197	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	402	GLU	-1	-0.816	-0.900	31.531	-0.218	-0.218	0.000	0.000	0.000	0.000
392	A	403	GLY	0	0.010	0.012	32.382	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	404	HIS	1	0.710	0.822	29.854	0.212	0.212	0.000	0.000	0.000	0.000
394	A	405	PHE	0	-0.043	-0.007	34.323	0.006	0.006	0.000	0.000	0.000	0.000
395	A	406	ILE	0	-0.005	-0.006	34.359	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	407	CYS	0	-0.087	-0.029	33.685	0.008	0.008	0.000	0.000	0.000	0.000
397	A	408	GLY	0	0.008	0.004	34.596	0.008	0.008	0.000	0.000	0.000	0.000
398	A	409	MET	0	-0.065	-0.020	33.746	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	410	LEU	0	0.019	0.020	30.199	0.009	0.009	0.000	0.000	0.000	0.000
400	A	411	ALA	0	0.029	0.006	33.963	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	412	ASP	-1	-0.767	-0.857	33.060	0.042	0.042	0.000	0.000	0.000	0.000
402	A	413	GLN	0	0.022	0.004	35.373	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	GLU	-1	-0.839	-0.905	32.629	0.026	0.026	0.000	0.000	0.000	0.000
404	A	415	GLY	0	-0.076	-0.037	36.310	0.004	0.004	0.000	0.000	0.000	0.000
405	A	416	SER	0	-0.075	-0.053	39.467	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	417	ASP	-1	-0.917	-0.983	41.588	0.014	0.014	0.000	0.000	0.000	0.000
407	A	418	LYS	1	0.858	0.944	40.665	-0.015	-0.015	0.000	0.000	0.000	0.000
408	A	419	VAL	0	-0.034	-0.029	37.154	0.005	0.005	0.000	0.000	0.000	0.000
409	A	420	ALA	0	0.001	0.010	35.674	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	421	ALA	0	0.035	0.040	31.407	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	422	PHE	0	-0.007	-0.034	32.772	0.003	0.003	0.000	0.000	0.000	0.000
412	A	423	SER	0	-0.011	0.004	29.538	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	424	VAL	0	0.003	-0.014	30.988	0.009	0.009	0.000	0.000	0.000	0.000
414	A	425	ALA	0	0.044	0.030	30.113	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	426	TYR	0	-0.004	-0.020	28.713	0.007	0.007	0.000	0.000	0.000	0.000
416	A	427	GLU	-1	-0.717	-0.833	30.941	-0.109	-0.109	0.000	0.000	0.000	0.000
417	A	428	LEU	0	-0.016	-0.003	31.886	0.000	0.000	0.000	0.000	0.000	0.000
418	A	429	PHE	0	-0.006	-0.010	33.991	0.011	0.011	0.000	0.000	0.000	0.000
419	A	430	HIS	0	-0.014	-0.018	36.027	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	431	PRO	0	0.021	0.007	39.452	0.008	0.008	0.000	0.000	0.000	0.000
421	A	432	ASP	-1	-0.836	-0.912	41.721	-0.098	-0.098	0.000	0.000	0.000	0.000
422	A	433	GLU	-1	-0.849	-0.903	40.972	-0.081	-0.081	0.000	0.000	0.000	0.000
423	A	434	PHE	0	-0.035	-0.020	40.095	0.005	0.005	0.000	0.000	0.000	0.000
424	A	435	GLY	0	-0.016	0.010	45.231	0.002	0.002	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.021	-0.017	44.413	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)