FMO DATABASE

FMODB ID: MVL6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7905703.94543
FMO2-HF: Nuclear repulsion	7736094.293737
FMO2-HF: Total energy	-169609.651693
FMO2-MP2: Total energy	-170110.513986

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.
-25.882	-15.745	4.624	-5.495	-9.266	-0.043

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 : -0.004

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	-0.916	-0.968	2.308	-10.797	-5.574	2.134	-2.788	-4.570	-0.021
4	A	15	PHE	0	-0.087	-0.047	4.755	0.254	0.319	-0.001	-0.008	-0.057	0.000
5	A	16	ASN	0	0.070	0.020	5.949	0.305	0.305	0.000	0.000	0.000	0.000
6	A	17	PRO	0	-0.071	-0.033	7.872	0.276	0.276	0.000	0.000	0.000	0.000
7	A	18	ASN	0	0.032	0.005	9.489	0.331	0.331	0.000	0.000	0.000	0.000
8	A	19	ASN	0	-0.032	-0.033	6.707	0.281	0.281	0.000	0.000	0.000	0.000
9	A	20	ALA	0	-0.067	-0.029	11.100	0.166	0.166	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.888	0.945	14.394	0.503	0.503	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.797	0.899	7.803	0.632	0.632	0.000	0.000	0.000	0.000
12	A	23	SER	0	-0.025	-0.017	13.768	0.102	0.102	0.000	0.000	0.000	0.000
13	A	24	TYR	0	-0.051	-0.066	10.124	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	25	LEU	0	-0.043	0.008	16.937	0.021	0.021	0.000	0.000	0.000	0.000
15	A	26	PHE	0	0.020	0.011	20.608	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.813	-0.913	23.189	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.096	-0.062	26.029	0.004	0.004	0.000	0.000	0.000	0.000
18	A	29	TYR	0	-0.056	-0.032	29.325	0.014	0.014	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.740	-0.857	24.153	-0.267	-0.267	0.000	0.000	0.000	0.000
20	A	31	VAL	0	0.009	-0.001	27.139	0.015	0.015	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.831	-0.945	27.644	-0.247	-0.247	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.066	0.035	27.474	0.013	0.013	0.000	0.000	0.000	0.000
23	A	34	ASN	0	-0.046	-0.019	26.544	0.013	0.013	0.000	0.000	0.000	0.000
24	A	35	TYR	0	0.003	0.020	30.117	0.013	0.013	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.032	0.018	32.750	0.009	0.009	0.000	0.000	0.000	0.000
26	A	37	PHE	0	0.080	0.017	30.205	0.005	0.005	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.740	0.839	26.979	0.233	0.233	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.008	0.019	33.035	0.008	0.008	0.000	0.000	0.000	0.000
29	A	40	MET	0	-0.040	-0.025	36.565	0.007	0.007	0.000	0.000	0.000	0.000
30	A	41	VAL	0	0.033	0.007	34.064	0.006	0.006	0.000	0.000	0.000	0.000
31	A	42	SER	0	-0.089	-0.048	34.497	0.004	0.004	0.000	0.000	0.000	0.000
32	A	43	PHE	0	0.009	0.013	36.808	0.008	0.008	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.056	0.051	39.590	0.008	0.008	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.003	-0.024	37.621	0.003	0.003	0.000	0.000	0.000	0.000
35	A	46	SER	0	-0.055	-0.047	41.509	0.004	0.004	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.082	-0.047	43.795	0.009	0.009	0.000	0.000	0.000	0.000
37	A	48	ILE	0	-0.041	-0.011	40.640	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	PRO	0	-0.004	-0.005	45.222	0.001	0.001	0.000	0.000	0.000	0.000
39	A	50	TYR	0	-0.068	-0.049	47.586	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.026	0.042	44.577	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.017	0.006	45.776	0.005	0.005	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.019	0.010	44.981	0.000	0.000	0.000	0.000	0.000	0.000
43	A	54	PHE	0	0.033	-0.008	39.844	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.045	0.023	38.767	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	56	SER	0	0.050	0.020	39.332	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	57	THR	0	-0.056	-0.029	39.772	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.015	-0.002	34.497	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	59	TRP	0	-0.013	0.006	35.820	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.018	-0.029	36.772	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	61	ILE	0	-0.038	0.005	33.711	0.001	0.001	0.000	0.000	0.000	0.000
51	A	62	PHE	0	0.013	-0.004	29.132	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	63	TRP	0	-0.003	-0.011	31.019	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	64	PRO	0	-0.012	0.020	34.496	0.010	0.010	0.000	0.000	0.000	0.000
54	A	65	ASN	0	-0.026	-0.026	37.633	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	THR	0	0.013	-0.003	40.823	0.004	0.004	0.000	0.000	0.000	0.000
56	A	67	PRO	0	-0.018	0.003	44.333	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.059	-0.049	47.168	0.003	0.003	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.949	-0.991	46.352	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	70	PRO	0	-0.038	-0.006	42.116	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.891	-0.926	38.728	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.098	-0.039	35.910	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	GLH	0	-0.081	-0.076	30.551	0.001	0.001	0.000	0.000	0.000	0.000
63	A	74	ASN	0	0.040	0.017	29.660	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.012	0.007	27.707	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	76	TRP	0	0.002	-0.023	24.088	0.000	0.000	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.895	-0.948	25.781	-0.254	-0.254	0.000	0.000	0.000	0.000
67	A	78	GLN	0	-0.013	-0.015	27.657	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	LEU	0	-0.029	-0.020	23.567	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.824	0.894	23.034	0.275	0.275	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.787	-0.842	23.855	-0.268	-0.268	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.751	0.861	23.193	0.270	0.270	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.018	-0.002	18.412	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	84	GLN	0	-0.007	0.003	19.931	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.897	-0.938	21.757	-0.277	-0.277	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.084	-0.040	16.945	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	87	VAL	0	-0.026	-0.013	14.993	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.891	-0.948	15.704	-0.623	-0.623	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.895	-0.967	18.606	-0.356	-0.356	0.000	0.000	0.000	0.000
79	A	90	SER	0	-0.018	-0.009	17.937	0.013	0.013	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.017	0.001	13.628	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.019	0.018	17.554	0.013	0.013	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.920	-0.955	21.015	-0.350	-0.350	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.057	-0.031	18.330	0.023	0.023	0.000	0.000	0.000	0.000
84	A	95	ILE	0	0.017	0.004	18.186	0.020	0.020	0.000	0.000	0.000	0.000
85	A	96	ASN	0	0.043	0.020	21.202	0.031	0.031	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.031	0.030	23.810	0.027	0.027	0.000	0.000	0.000	0.000
87	A	98	ILE	0	-0.028	0.015	19.280	0.027	0.027	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.019	-0.019	23.922	0.025	0.025	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.848	-0.910	26.412	-0.237	-0.237	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.070	-0.069	26.229	0.016	0.016	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.959	0.985	23.265	0.402	0.402	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.002	0.021	24.977	0.017	0.017	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.788	0.891	28.514	0.253	0.253	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.899	-0.956	29.521	-0.246	-0.246	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.032	-0.038	29.745	0.014	0.014	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.818	0.893	32.370	0.198	0.198	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.785	-0.866	34.445	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.764	0.864	35.323	0.165	0.165	0.000	0.000	0.000	0.000
99	A	110	ILE	0	-0.006	-0.012	33.416	0.010	0.010	0.000	0.000	0.000	0.000
100	A	111	GLN	0	-0.076	-0.030	37.626	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.794	-0.888	40.290	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	113	ILE	0	-0.013	-0.011	38.129	0.008	0.008	0.000	0.000	0.000	0.000
103	A	114	ASN	0	-0.052	-0.039	40.005	0.012	0.012	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.838	-0.889	43.451	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.007	0.000	45.192	0.008	0.008	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.032	-0.032	42.960	0.005	0.005	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.984	-0.973	47.071	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	119	ASN	0	-0.126	-0.071	49.425	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	PHE	0	-0.085	-0.049	49.862	0.005	0.005	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.000	0.025	50.059	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	TYR	0	0.025	-0.017	43.713	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	123	ALA	0	-0.017	-0.005	46.330	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.030	-0.016	47.565	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.057	0.038	43.766	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.836	0.931	42.918	0.102	0.102	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.925	-0.973	41.683	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.793	-0.871	40.448	-0.144	-0.144	0.000	0.000	0.000	0.000
118	A	129	TYR	0	-0.041	-0.044	36.231	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	130	ILE	0	-0.019	-0.018	37.014	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.012	0.008	35.971	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.030	0.024	33.585	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	133	VAL	0	0.004	-0.006	32.021	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.108	-0.089	31.041	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	135	HIS	0	-0.042	-0.015	30.817	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	136	TYR	0	0.006	0.026	29.690	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.009	-0.010	27.954	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	138	ILE	0	-0.004	0.001	26.622	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.007	0.008	22.902	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.039	-0.001	22.139	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.800	-0.901	19.724	-0.424	-0.424	0.000	0.000	0.000	0.000
131	A	142	GLU	-1	-0.846	-0.916	16.883	-0.664	-0.664	0.000	0.000	0.000	0.000
132	A	143	ASN	0	-0.127	-0.073	16.890	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	144	PHE	0	-0.005	0.000	16.738	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.863	0.925	14.086	0.617	0.617	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.889	0.941	5.436	2.799	2.799	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.930	-0.968	6.881	-1.149	-1.149	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.064	-0.018	7.013	-0.362	-0.362	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.853	-0.939	2.698	-5.672	-4.828	0.299	-0.363	-0.779	-0.002
139	A	150	GLY	0	-0.028	-0.027	2.754	-3.632	-1.640	0.844	-1.143	-1.692	-0.012
140	A	151	ASP	-1	-0.866	-0.916	2.163	-6.893	-5.107	1.344	-1.147	-1.983	-0.008
141	A	152	GLU	-1	-0.806	-0.904	3.940	-1.312	-1.085	0.004	-0.046	-0.185	0.000
142	A	153	TRP	0	0.027	0.021	7.272	0.528	0.528	0.000	0.000	0.000	0.000
143	A	154	LEU	0	0.001	0.001	9.161	0.265	0.265	0.000	0.000	0.000	0.000
144	A	155	GLY	0	0.043	0.010	9.905	0.191	0.191	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.045	0.015	11.491	0.203	0.203	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.000	0.001	13.408	0.148	0.148	0.000	0.000	0.000	0.000
147	A	158	ILE	0	0.015	0.006	14.009	0.109	0.109	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.005	0.017	16.080	0.060	0.060	0.000	0.000	0.000	0.000
149	A	160	PRO	0	0.020	0.011	17.448	0.051	0.051	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.007	0.015	19.516	0.046	0.046	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.005	0.022	16.464	0.042	0.042	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.023	0.009	19.954	0.037	0.037	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.016	-0.008	22.411	0.043	0.043	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.030	-0.013	22.654	0.034	0.034	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.059	0.027	21.596	0.023	0.023	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.021	0.009	24.719	0.023	0.023	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.012	0.033	27.703	0.024	0.024	0.000	0.000	0.000	0.000
158	A	169	GLN	0	-0.035	-0.055	24.027	0.008	0.008	0.000	0.000	0.000	0.000
159	A	170	ILE	0	-0.014	-0.013	26.129	0.020	0.020	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.004	-0.025	29.790	0.019	0.019	0.000	0.000	0.000	0.000
161	A	172	TYR	0	0.033	0.010	32.406	0.014	0.014	0.000	0.000	0.000	0.000
162	A	173	MET	0	-0.018	0.008	28.320	0.013	0.013	0.000	0.000	0.000	0.000
163	A	174	ALA	0	0.009	-0.002	33.644	0.012	0.012	0.000	0.000	0.000	0.000
164	A	175	CYS	0	-0.049	-0.011	35.473	0.012	0.012	0.000	0.000	0.000	0.000
165	A	176	GLY	0	-0.010	0.004	37.451	0.008	0.008	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.060	-0.048	35.918	0.007	0.007	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.750	-0.875	39.728	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	179	TYR	0	0.024	0.034	41.969	0.004	0.004	0.000	0.000	0.000	0.000
169	A	180	LYS	1	0.837	0.937	42.509	0.096	0.096	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.880	-0.953	44.049	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.903	-0.950	46.734	-0.093	-0.093	0.000	0.000	0.000	0.000
172	A	183	PHE	0	-0.028	-0.028	41.366	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.020	0.024	45.819	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	PHE	0	-0.064	-0.020	40.671	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.042	-0.050	43.812	0.005	0.005	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.823	-0.922	42.953	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	188	SER	0	-0.013	-0.010	40.762	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.802	-0.889	39.058	-0.125	-0.125	0.000	0.000	0.000	0.000
179	A	190	VAL	0	0.095	0.048	38.198	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	191	HIS	0	-0.050	-0.026	37.399	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	192	LYS	1	0.795	0.891	34.565	0.122	0.122	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.047	0.043	33.282	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.009	-0.006	32.878	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	195	ARG	1	0.937	0.969	30.035	0.152	0.152	0.000	0.000	0.000	0.000
185	A	196	ASN	0	-0.055	-0.039	28.843	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	197	ILE	0	0.046	0.034	27.972	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.852	-0.954	27.869	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.828	0.890	21.468	0.321	0.321	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.037	0.034	22.522	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	201	TYR	0	0.027	0.003	22.955	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	202	ASP	-1	-0.794	-0.871	23.270	-0.220	-0.220	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.854	-0.895	19.402	-0.376	-0.376	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.002	-0.010	18.590	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	205	SER	0	-0.026	-0.027	19.000	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	206	SER	0	-0.016	-0.003	17.690	0.009	0.009	0.000	0.000	0.000	0.000
196	A	207	TYR	0	0.054	0.031	12.238	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	208	ILE	0	-0.008	-0.007	14.686	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.064	-0.048	16.606	0.009	0.009	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.959	-0.975	11.577	-0.604	-0.604	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.031	0.020	11.165	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.005	-0.017	12.895	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	213	ALA	0	0.006	0.011	13.702	0.060	0.060	0.000	0.000	0.000	0.000
203	A	214	TRP	0	-0.004	0.013	5.281	0.312	0.312	0.000	0.000	0.000	0.000
204	A	215	ALA	0	0.023	0.003	10.147	0.086	0.086	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.812	-0.852	12.106	0.018	0.018	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.079	-0.051	10.363	0.205	0.205	0.000	0.000	0.000	0.000
207	A	218	ASP	-1	-0.785	-0.849	7.522	-0.343	-0.343	0.000	0.000	0.000	0.000
208	A	219	SER	0	0.021	0.002	9.512	0.135	0.135	0.000	0.000	0.000	0.000
209	A	220	TYR	0	-0.038	-0.021	12.984	0.050	0.050	0.000	0.000	0.000	0.000
210	A	221	ASN	0	-0.056	-0.034	8.195	0.083	0.083	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.091	-0.051	8.398	0.080	0.080	0.000	0.000	0.000	0.000
212	A	223	ALA	0	-0.001	0.034	12.309	-0.055	-0.055	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.007	-0.020	15.998	0.062	0.062	0.000	0.000	0.000	0.000
214	A	225	GLN	0	-0.026	-0.041	19.048	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	226	ASP	-1	-0.908	-0.949	22.353	0.077	0.077	0.000	0.000	0.000	0.000
216	A	227	ASN	0	0.008	0.009	17.937	0.016	0.016	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.010	0.018	17.943	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	229	TYR	0	0.014	-0.010	19.855	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	230	ASP	-1	-0.788	-0.903	21.821	-0.079	-0.079	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.882	-0.944	16.178	-0.209	-0.209	0.000	0.000	0.000	0.000
221	A	232	VAL	0	0.033	0.021	16.246	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	233	MET	0	-0.015	-0.012	18.058	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	234	GLY	0	0.020	0.033	20.243	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.038	0.016	15.556	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	236	ARG	1	0.775	0.870	17.488	0.006	0.006	0.000	0.000	0.000	0.000
226	A	237	SER	0	-0.006	-0.014	19.922	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	238	TRP	0	-0.050	-0.019	17.436	0.031	0.031	0.000	0.000	0.000	0.000
228	A	239	CYS	0	-0.045	-0.018	17.254	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	240	THR	0	0.013	0.008	19.950	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.018	0.005	23.521	0.003	0.003	0.000	0.000	0.000	0.000
231	A	242	HIS	1	0.867	0.932	21.189	0.317	0.317	0.000	0.000	0.000	0.000
232	A	243	GLY	0	0.120	0.054	20.891	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	244	PHE	0	-0.014	-0.014	19.587	0.019	0.019	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.802	-0.891	24.095	-0.164	-0.164	0.000	0.000	0.000	0.000
235	A	246	HIS	0	-0.064	-0.022	24.618	0.016	0.016	0.000	0.000	0.000	0.000
236	A	247	MET	0	0.009	0.018	22.007	0.002	0.002	0.000	0.000	0.000	0.000
237	A	248	LEU	0	0.006	0.015	25.824	0.015	0.015	0.000	0.000	0.000	0.000
238	A	249	ILE	0	0.001	0.002	29.131	0.013	0.013	0.000	0.000	0.000	0.000
239	A	250	TRP	0	-0.022	-0.027	22.125	0.008	0.008	0.000	0.000	0.000	0.000
240	A	251	GLN	0	-0.040	-0.022	28.433	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.877	0.936	29.868	0.126	0.126	0.000	0.000	0.000	0.000
242	A	253	ILE	0	-0.003	-0.001	31.996	0.008	0.008	0.000	0.000	0.000	0.000
243	A	254	LYS	1	0.766	0.882	27.541	0.190	0.190	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.894	-0.930	32.248	-0.115	-0.115	0.000	0.000	0.000	0.000
245	A	256	LEU	0	-0.054	-0.039	34.697	0.010	0.010	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.796	0.919	33.561	0.146	0.146	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.800	0.893	36.924	0.110	0.110	0.000	0.000	0.000	0.000
248	A	259	VAL	0	0.014	-0.018	35.182	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.871	-0.883	37.229	-0.105	-0.105	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.034	-0.018	35.563	0.006	0.006	0.000	0.000	0.000	0.000
251	A	262	PHE	0	0.005	0.014	39.083	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.033	-0.025	33.205	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	HIS	1	0.859	0.930	36.683	0.088	0.088	0.000	0.000	0.000	0.000
254	A	265	SER	0	0.003	-0.006	31.516	0.002	0.002	0.000	0.000	0.000	0.000
255	A	266	ASN	0	0.056	0.009	32.912	0.009	0.009	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.014	0.009	26.472	0.010	0.010	0.000	0.000	0.000	0.000
257	A	268	ILE	0	-0.015	-0.011	28.460	0.003	0.003	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.002	0.010	26.010	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	270	TYR	0	-0.022	-0.062	24.302	0.026	0.026	0.000	0.000	0.000	0.000
260	A	271	SER	0	-0.034	-0.019	25.912	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	272	PRO	0	0.006	0.030	25.192	0.009	0.009	0.000	0.000	0.000	0.000
262	A	273	ALA	0	-0.011	-0.010	26.415	0.006	0.006	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.053	-0.025	28.490	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	275	GLY	0	0.008	-0.011	31.389	0.006	0.006	0.000	0.000	0.000	0.000
265	A	276	PHE	0	-0.080	-0.036	30.936	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	277	PRO	0	0.051	0.029	26.847	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	278	SER	0	0.013	0.000	28.250	0.007	0.007	0.000	0.000	0.000	0.000
268	A	279	GLY	0	-0.006	-0.013	27.675	0.004	0.004	0.000	0.000	0.000	0.000
269	A	280	ASN	0	-0.077	-0.065	27.957	0.010	0.010	0.000	0.000	0.000	0.000
270	A	281	PHE	0	0.033	0.011	27.013	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	282	ASN	0	0.010	-0.016	23.859	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	283	TYR	0	-0.043	0.002	23.647	0.014	0.014	0.000	0.000	0.000	0.000
273	A	284	ILE	0	-0.019	-0.012	25.171	0.002	0.002	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.011	-0.001	21.161	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	286	THR	0	-0.070	-0.047	19.453	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	GLY	0	-0.002	0.029	20.872	0.028	0.028	0.000	0.000	0.000	0.000
277	A	288	THR	0	-0.059	-0.069	21.051	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.752	-0.890	22.222	-0.121	-0.121	0.000	0.000	0.000	0.000
279	A	290	ASP	-1	-0.986	-0.989	23.959	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.868	-0.893	25.038	0.062	0.062	0.000	0.000	0.000	0.000
281	A	292	ILE	0	-0.033	-0.008	24.538	0.007	0.007	0.000	0.000	0.000	0.000
282	A	293	PRO	0	-0.011	0.008	28.683	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	294	GLN	0	0.044	0.052	32.471	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	295	PRO	0	-0.034	-0.043	34.961	0.008	0.008	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.014	0.009	28.128	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.878	0.933	26.796	0.060	0.060	0.000	0.000	0.000	0.000
287	A	298	PRO	0	-0.014	0.003	32.080	0.008	0.008	0.000	0.000	0.000	0.000
288	A	299	ASN	0	0.006	-0.008	34.346	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	300	MET	0	-0.022	-0.003	34.595	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	301	PHE	0	-0.062	-0.040	37.163	0.009	0.009	0.000	0.000	0.000	0.000
291	A	302	GLY	0	-0.014	-0.011	40.943	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.955	-0.977	39.475	-0.066	-0.066	0.000	0.000	0.000	0.000
293	A	304	ARG	1	0.835	0.908	38.211	0.047	0.047	0.000	0.000	0.000	0.000
294	A	305	ARG	1	0.856	0.922	30.958	0.080	0.080	0.000	0.000	0.000	0.000
295	A	306	ASN	0	-0.062	-0.053	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	ARG	1	0.703	0.791	37.397	0.070	0.070	0.000	0.000	0.000	0.000
297	A	308	ILE	0	0.021	0.014	38.621	0.005	0.005	0.000	0.000	0.000	0.000
298	A	309	VAL	0	-0.008	-0.012	42.601	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	310	LYS	1	0.880	0.934	45.806	0.017	0.017	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.019	0.011	42.256	0.001	0.001	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.836	-0.895	45.784	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	313	SER	0	0.001	-0.004	45.658	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	314	TRP	0	-0.019	-0.018	46.441	0.000	0.000	0.000	0.000	0.000	0.000
304	A	315	ASN	0	0.079	0.048	46.407	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	316	SER	0	0.007	-0.013	45.366	0.002	0.002	0.000	0.000	0.000	0.000
306	A	317	ILE	0	-0.001	0.004	47.501	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.879	-0.926	48.549	0.000	0.000	0.000	0.000	0.000	0.000
308	A	319	ILE	0	-0.011	-0.003	44.802	0.003	0.003	0.000	0.000	0.000	0.000
309	A	320	HIS	0	-0.061	-0.045	45.885	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.026	-0.025	49.553	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	TYR	0	0.028	0.038	47.692	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	ASN	0	-0.070	-0.029	48.200	0.002	0.002	0.000	0.000	0.000	0.000
313	A	324	ARG	1	0.781	0.869	43.016	0.000	0.000	0.000	0.000	0.000	0.000
314	A	325	VAL	0	0.029	0.010	40.894	0.000	0.000	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.025	0.022	42.771	0.004	0.004	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.784	0.899	42.312	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	328	LEU	0	0.004	-0.002	39.709	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.861	0.944	43.039	0.006	0.006	0.000	0.000	0.000	0.000
319	A	330	LEU	0	0.021	0.021	38.916	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	331	THR	0	-0.027	-0.014	43.349	0.005	0.005	0.000	0.000	0.000	0.000
321	A	332	TYR	0	0.069	0.028	37.674	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	333	GLU	-1	-0.758	-0.856	43.286	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	334	ASN	0	-0.078	-0.043	42.056	0.002	0.002	0.000	0.000	0.000	0.000
324	A	335	GLY	0	-0.018	-0.008	45.751	0.003	0.003	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.861	-0.901	40.898	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	337	VAL	0	-0.005	-0.019	44.955	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	338	VAL	0	0.002	0.005	38.752	0.004	0.004	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.882	-0.948	42.201	0.003	0.003	0.000	0.000	0.000	0.000
329	A	340	LEU	0	0.012	0.015	37.443	0.002	0.002	0.000	0.000	0.000	0.000
330	A	341	GLY	0	0.063	0.029	39.635	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	342	LYS	1	0.921	0.959	40.884	-0.033	-0.033	0.000	0.000	0.000	0.000
332	A	343	ALA	0	0.009	-0.010	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	344	HIS	0	-0.035	-0.008	43.320	0.005	0.005	0.000	0.000	0.000	0.000
334	A	345	LYS	1	0.899	0.937	48.707	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.013	-0.021	51.190	0.000	0.000	0.000	0.000	0.000	0.000
336	A	347	ASP	-1	-0.788	-0.861	48.035	0.005	0.005	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.956	-0.989	50.539	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	349	HIS	0	-0.028	-0.016	50.657	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	TYR	0	-0.065	-0.048	50.783	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	351	GLN	0	-0.067	-0.033	48.843	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	352	SER	0	0.001	-0.011	49.900	0.001	0.001	0.000	0.000	0.000	0.000
342	A	353	ILE	0	-0.035	-0.009	47.311	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	354	GLU	-1	-0.873	-0.940	48.723	-0.027	-0.027	0.000	0.000	0.000	0.000
344	A	355	LEU	0	0.015	0.000	43.282	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	356	ASN	0	-0.074	-0.035	47.927	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	357	GLY	0	0.011	-0.003	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	358	ALA	0	-0.018	0.024	46.441	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	359	TYR	0	0.058	0.017	40.281	0.000	0.000	0.000	0.000	0.000	0.000
349	A	360	ILE	0	-0.016	-0.013	39.073	0.001	0.001	0.000	0.000	0.000	0.000
350	A	361	LYS	1	0.866	0.942	38.891	0.066	0.066	0.000	0.000	0.000	0.000
351	A	362	TYR	0	-0.033	-0.032	36.856	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	363	VAL	0	0.002	0.004	35.797	0.007	0.007	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.849	-0.912	36.899	-0.076	-0.076	0.000	0.000	0.000	0.000
354	A	365	VAL	0	0.016	-0.001	35.377	0.007	0.007	0.000	0.000	0.000	0.000
355	A	366	ILE	0	-0.035	-0.007	37.213	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.049	0.033	35.421	0.005	0.005	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.024	-0.017	37.460	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	369	GLY	0	-0.011	0.028	39.126	0.004	0.004	0.000	0.000	0.000	0.000
359	A	370	PRO	0	-0.056	-0.036	39.937	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	371	GLU	-1	-0.856	-0.959	35.476	0.039	0.039	0.000	0.000	0.000	0.000
361	A	372	ALA	0	-0.013	0.010	37.554	0.002	0.002	0.000	0.000	0.000	0.000
362	A	373	ILE	0	0.035	0.022	34.720	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	374	ASP	-1	-0.748	-0.841	38.718	-0.011	-0.011	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.929	0.951	40.954	0.041	0.041	0.000	0.000	0.000	0.000
365	A	376	ILE	0	-0.008	0.012	38.462	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	377	VAL	0	-0.058	-0.028	40.939	0.003	0.003	0.000	0.000	0.000	0.000
367	A	378	PHE	0	0.031	0.005	39.284	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	379	HIS	0	0.000	-0.001	41.438	0.003	0.003	0.000	0.000	0.000	0.000
369	A	380	PHE	0	0.052	0.010	42.230	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	381	SER	0	0.019	0.006	43.620	0.000	0.000	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.857	-0.903	45.103	-0.052	-0.052	0.000	0.000	0.000	0.000
372	A	383	ASP	-1	-0.911	-0.966	47.634	-0.061	-0.061	0.000	0.000	0.000	0.000
373	A	384	ARG	1	0.720	0.860	48.948	0.045	0.045	0.000	0.000	0.000	0.000
374	A	385	THR	0	0.000	-0.011	45.869	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	386	PHE	0	-0.023	-0.005	45.095	0.003	0.003	0.000	0.000	0.000	0.000
376	A	387	VAL	0	0.000	0.003	45.096	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	388	VAL	0	0.030	0.032	43.723	0.003	0.003	0.000	0.000	0.000	0.000
378	A	389	GLY	0	0.038	0.025	44.394	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	390	GLU	-1	-0.896	-0.954	45.773	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	391	ASN	0	-0.023	-0.013	44.178	0.002	0.002	0.000	0.000	0.000	0.000
381	A	392	SER	0	-0.012	-0.021	43.789	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	GLY	0	-0.047	-0.027	44.910	0.002	0.002	0.000	0.000	0.000	0.000
383	A	394	LYS	1	0.846	0.900	38.607	0.017	0.017	0.000	0.000	0.000	0.000
384	A	395	PRO	0	0.001	0.004	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	396	SER	0	-0.023	-0.012	38.447	0.004	0.004	0.000	0.000	0.000	0.000
386	A	397	VAL	0	0.021	0.015	31.907	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	398	ARG	1	0.891	0.961	34.912	0.094	0.094	0.000	0.000	0.000	0.000
388	A	399	LEU	0	-0.014	0.002	30.780	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	400	GLN	0	0.039	-0.020	32.118	0.009	0.009	0.000	0.000	0.000	0.000
390	A	401	LEU	0	0.015	0.032	28.115	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	402	GLU	-1	-0.812	-0.898	31.492	-0.169	-0.169	0.000	0.000	0.000	0.000
392	A	403	GLY	0	0.017	0.015	32.450	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	404	HIS	1	0.707	0.813	29.962	0.168	0.168	0.000	0.000	0.000	0.000
394	A	405	PHE	0	-0.029	-0.001	34.267	0.005	0.005	0.000	0.000	0.000	0.000
395	A	406	ILE	0	-0.004	-0.006	34.281	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	407	CYS	0	-0.091	-0.027	33.473	0.006	0.006	0.000	0.000	0.000	0.000
397	A	408	GLY	0	0.016	0.009	34.552	0.006	0.006	0.000	0.000	0.000	0.000
398	A	409	MET	0	-0.067	-0.020	33.716	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	410	LEU	0	0.020	0.019	30.132	0.006	0.006	0.000	0.000	0.000	0.000
400	A	411	ALA	0	0.030	0.006	33.946	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	412	ASP	-1	-0.762	-0.844	33.204	0.043	0.043	0.000	0.000	0.000	0.000
402	A	413	GLN	0	0.021	0.008	35.379	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	GLU	-1	-0.832	-0.910	33.165	0.032	0.032	0.000	0.000	0.000	0.000
404	A	415	GLY	0	-0.074	-0.034	36.333	0.004	0.004	0.000	0.000	0.000	0.000
405	A	416	SER	0	-0.054	-0.037	39.491	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	417	ASP	-1	-0.898	-0.980	41.614	0.018	0.018	0.000	0.000	0.000	0.000
407	A	418	LYS	1	0.814	0.910	39.587	-0.023	-0.023	0.000	0.000	0.000	0.000
408	A	419	VAL	0	-0.035	-0.022	37.233	0.004	0.004	0.000	0.000	0.000	0.000
409	A	420	ALA	0	-0.021	-0.001	35.734	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	421	ALA	0	0.050	0.049	31.405	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	422	PHE	0	-0.011	-0.043	32.773	0.001	0.001	0.000	0.000	0.000	0.000
412	A	423	SER	0	-0.001	0.014	29.530	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	424	VAL	0	-0.022	-0.021	30.979	0.007	0.007	0.000	0.000	0.000	0.000
414	A	425	ALA	0	0.057	0.038	30.084	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	426	TYR	0	0.018	-0.013	28.594	0.011	0.011	0.000	0.000	0.000	0.000
416	A	427	GLU	-1	-0.710	-0.826	30.884	-0.088	-0.088	0.000	0.000	0.000	0.000
417	A	428	LEU	0	-0.019	-0.003	31.987	0.001	0.001	0.000	0.000	0.000	0.000
418	A	429	PHE	0	-0.005	-0.011	33.956	0.009	0.009	0.000	0.000	0.000	0.000
419	A	430	HIS	0	-0.002	-0.005	35.784	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	431	PRO	0	0.022	0.012	39.526	0.006	0.006	0.000	0.000	0.000	0.000
421	A	432	ASP	-1	-0.844	-0.910	41.580	-0.081	-0.081	0.000	0.000	0.000	0.000
422	A	433	GLU	-1	-0.845	-0.903	40.759	-0.067	-0.067	0.000	0.000	0.000	0.000
423	A	434	PHE	0	-0.034	-0.021	39.904	0.005	0.005	0.000	0.000	0.000	0.000
424	A	435	GLY	0	-0.018	0.011	45.194	0.002	0.002	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.017	-0.014	44.529	-0.002	-0.002	0.000	0.000	0.000	0.000

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