FMO DATABASE

FMODB ID: 379ZL

Calculation Name: 4WJS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WJS

Chain ID: A

ChEMBL ID:

UniProt ID: G0SC29

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	485
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9556276.919766
FMO2-HF: Nuclear repulsion	9368461.736661
FMO2-HF: Total energy	-187815.183105
FMO2-MP2: Total energy	-188370.506673

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:33:ASP)

Summations of interaction energy for fragment #1(A:33:ASP)

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.
-18.607	-16.961	0.001	-0.965	-0.681	0.006

Interaction energy analysis for fragmet #1(A:33:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.973

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	35	GLY	0	0.043	0.026	3.802	0.003	1.583	0.002	-0.948	-0.633	0.006
4	A	36	SER	0	-0.037	-0.034	6.208	1.660	1.660	0.000	0.000	0.000	0.000
5	A	37	PHE	0	0.027	0.004	8.838	-1.724	-1.724	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.924	0.959	12.608	-17.773	-17.773	0.000	0.000	0.000	0.000
7	A	39	ALA	0	-0.003	0.005	15.707	-0.397	-0.397	0.000	0.000	0.000	0.000
8	A	40	ASN	0	0.026	-0.009	18.085	-0.531	-0.531	0.000	0.000	0.000	0.000
9	A	41	PHE	0	0.054	0.024	18.492	-0.150	-0.150	0.000	0.000	0.000	0.000
10	A	42	ILE	0	0.010	0.014	23.620	-0.414	-0.414	0.000	0.000	0.000	0.000
11	A	43	ASP	-1	-0.724	-0.882	27.148	9.842	9.842	0.000	0.000	0.000	0.000
12	A	44	SER	0	-0.052	-0.039	29.616	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	45	ASP	-1	-0.933	-0.972	32.016	8.299	8.299	0.000	0.000	0.000	0.000
14	A	46	GLY	0	-0.045	-0.011	30.872	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	47	ASN	0	-0.050	-0.024	31.166	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	48	GLN	0	-0.018	-0.019	25.039	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	49	MET	0	-0.058	-0.023	26.054	-0.144	-0.144	0.000	0.000	0.000	0.000
18	A	50	THR	0	-0.024	-0.013	22.774	0.070	0.070	0.000	0.000	0.000	0.000
19	A	51	ASP	-1	-0.890	-0.926	23.357	11.479	11.479	0.000	0.000	0.000	0.000
20	A	52	VAL	0	-0.059	-0.041	18.645	0.496	0.496	0.000	0.000	0.000	0.000
21	A	53	VAL	0	0.024	0.016	16.231	0.112	0.112	0.000	0.000	0.000	0.000
22	A	54	GLU	-1	-0.855	-0.902	10.746	21.541	21.541	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.028	-0.014	11.585	0.133	0.133	0.000	0.000	0.000	0.000
24	A	56	ASN	0	0.025	0.003	6.522	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	57	PHE	0	0.008	-0.031	7.424	-1.867	-1.867	0.000	0.000	0.000	0.000
26	A	58	ALA	0	-0.004	0.009	4.079	-1.868	-1.802	-0.001	-0.017	-0.048	0.000
27	A	59	ASP	-1	-0.845	-0.905	6.241	31.290	31.290	0.000	0.000	0.000	0.000
28	A	60	ALA	0	-0.004	0.011	9.381	-3.109	-3.109	0.000	0.000	0.000	0.000
29	A	61	THR	0	-0.001	0.001	11.816	-1.986	-1.986	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.769	-0.907	14.264	13.298	13.298	0.000	0.000	0.000	0.000
31	A	63	LYS	1	0.944	0.970	17.349	-15.112	-15.112	0.000	0.000	0.000	0.000
32	A	64	ASN	0	0.009	0.009	12.055	-1.892	-1.892	0.000	0.000	0.000	0.000
33	A	65	ILE	0	0.053	0.041	14.343	-0.409	-0.409	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.000	0.009	17.049	-0.966	-0.966	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.036	-0.028	18.148	-1.257	-1.257	0.000	0.000	0.000	0.000
36	A	68	LEU	0	0.020	0.023	15.384	-0.512	-0.512	0.000	0.000	0.000	0.000
37	A	69	LEU	0	0.025	0.010	18.818	-0.520	-0.520	0.000	0.000	0.000	0.000
38	A	70	ASN	0	-0.030	-0.033	21.808	-1.077	-1.077	0.000	0.000	0.000	0.000
39	A	71	THR	0	-0.022	-0.024	20.886	-0.442	-0.442	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.034	-0.014	19.352	-0.255	-0.255	0.000	0.000	0.000	0.000
41	A	73	LEU	0	-0.058	-0.021	23.355	-0.418	-0.418	0.000	0.000	0.000	0.000
42	A	74	GLY	0	-0.017	0.003	26.144	-0.466	-0.466	0.000	0.000	0.000	0.000
43	A	75	ARG	1	0.840	0.917	27.142	-11.104	-11.104	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.781	-0.896	27.614	10.645	10.645	0.000	0.000	0.000	0.000
45	A	77	ARG	1	0.890	0.943	22.402	-13.166	-13.166	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.966	-0.985	27.359	10.128	10.128	0.000	0.000	0.000	0.000
47	A	79	GLU	-1	-0.972	-0.981	29.730	8.973	8.973	0.000	0.000	0.000	0.000
48	A	80	PHE	0	-0.058	-0.030	22.126	0.198	0.198	0.000	0.000	0.000	0.000
49	A	81	THR	0	-0.047	-0.026	27.427	-0.380	-0.380	0.000	0.000	0.000	0.000
50	A	82	PRO	0	-0.042	-0.011	25.268	0.493	0.493	0.000	0.000	0.000	0.000
51	A	83	TYR	0	0.063	0.037	23.270	-0.545	-0.545	0.000	0.000	0.000	0.000
52	A	84	ARG	1	0.781	0.903	23.175	-11.550	-11.550	0.000	0.000	0.000	0.000
53	A	85	PHE	0	0.001	-0.013	20.528	-0.226	-0.226	0.000	0.000	0.000	0.000
54	A	86	ARG	1	0.817	0.872	22.477	-10.173	-10.173	0.000	0.000	0.000	0.000
55	A	87	ILE	0	-0.002	0.000	18.645	0.099	0.099	0.000	0.000	0.000	0.000
56	A	88	HIS	0	-0.020	-0.019	22.108	-0.509	-0.509	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.045	-0.025	21.163	0.579	0.579	0.000	0.000	0.000	0.000
58	A	90	PRO	0	0.072	0.032	19.391	-0.562	-0.562	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.004	-0.003	22.687	0.140	0.140	0.000	0.000	0.000	0.000
60	A	92	LYS	1	0.803	0.901	24.161	-12.472	-12.472	0.000	0.000	0.000	0.000
61	A	93	ASP	-1	-0.883	-0.932	27.464	9.866	9.866	0.000	0.000	0.000	0.000
62	A	94	LEU	0	-0.067	-0.024	25.751	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	95	ILE	0	0.018	0.002	26.066	0.373	0.373	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.036	-0.008	22.507	-0.325	-0.325	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.772	-0.854	24.454	10.804	10.804	0.000	0.000	0.000	0.000
66	A	98	GLN	0	-0.112	-0.060	24.344	0.125	0.125	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.045	0.007	14.776	-0.241	-0.241	0.000	0.000	0.000	0.000
68	A	100	PRO	0	-0.039	-0.001	16.566	-0.307	-0.307	0.000	0.000	0.000	0.000
69	A	101	ASN	0	-0.044	-0.039	15.530	0.827	0.827	0.000	0.000	0.000	0.000
70	A	102	ASP	-1	-0.727	-0.852	11.114	25.127	25.127	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.021	0.003	12.772	-0.937	-0.937	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.034	0.024	8.452	-1.295	-1.295	0.000	0.000	0.000	0.000
73	A	105	SER	0	0.035	-0.015	12.276	-1.741	-1.741	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.071	-0.029	14.191	-1.490	-1.490	0.000	0.000	0.000	0.000
75	A	107	LEU	0	0.005	-0.011	14.438	-1.178	-1.178	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.043	0.019	11.450	-0.831	-0.831	0.000	0.000	0.000	0.000
77	A	109	LYS	1	0.908	0.965	16.623	-14.291	-14.291	0.000	0.000	0.000	0.000
78	A	110	HIS	0	-0.077	-0.042	19.443	-1.081	-1.081	0.000	0.000	0.000	0.000
79	A	111	GLY	0	0.048	0.031	20.245	-0.554	-0.554	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.012	-0.002	17.245	-0.393	-0.393	0.000	0.000	0.000	0.000
81	A	113	THR	0	-0.009	-0.010	17.174	0.635	0.635	0.000	0.000	0.000	0.000
82	A	114	ASN	0	-0.048	-0.044	14.433	1.470	1.470	0.000	0.000	0.000	0.000
83	A	115	PRO	0	-0.014	-0.005	12.135	-0.368	-0.368	0.000	0.000	0.000	0.000
84	A	116	PHE	0	-0.001	-0.007	8.552	0.820	0.820	0.000	0.000	0.000	0.000
85	A	117	GLU	-1	-0.885	-0.910	11.959	17.289	17.289	0.000	0.000	0.000	0.000
86	A	118	THR	0	-0.044	-0.011	15.022	-1.198	-1.198	0.000	0.000	0.000	0.000
87	A	119	THR	0	-0.030	-0.024	16.678	0.838	0.838	0.000	0.000	0.000	0.000
88	A	120	ILE	0	-0.015	0.000	16.279	-0.680	-0.680	0.000	0.000	0.000	0.000
89	A	121	THR	0	0.021	0.019	19.248	0.095	0.095	0.000	0.000	0.000	0.000
90	A	122	LEU	0	-0.032	-0.012	17.697	0.075	0.075	0.000	0.000	0.000	0.000
91	A	123	SER	0	0.024	0.017	22.363	-0.294	-0.294	0.000	0.000	0.000	0.000
92	A	124	ALA	0	-0.008	0.004	24.876	0.265	0.265	0.000	0.000	0.000	0.000
93	A	125	GLU	-1	-0.800	-0.878	25.816	9.272	9.272	0.000	0.000	0.000	0.000
94	A	126	PRO	0	0.007	0.015	27.593	0.341	0.341	0.000	0.000	0.000	0.000
95	A	127	GLN	0	-0.062	-0.054	27.941	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.007	0.013	30.017	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	129	ILE	0	0.079	0.033	30.921	0.282	0.282	0.000	0.000	0.000	0.000
98	A	130	PHE	0	0.011	0.030	31.828	0.129	0.129	0.000	0.000	0.000	0.000
99	A	131	LYS	1	0.887	0.932	30.978	-9.421	-9.421	0.000	0.000	0.000	0.000
100	A	132	VAL	0	0.009	0.021	33.865	-0.167	-0.167	0.000	0.000	0.000	0.000
101	A	133	HIS	0	0.005	0.003	33.786	0.308	0.308	0.000	0.000	0.000	0.000
102	A	134	ALA	0	0.037	0.010	36.658	-0.192	-0.192	0.000	0.000	0.000	0.000
103	A	135	VAL	0	0.003	0.017	38.488	0.024	0.024	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.022	-0.062	40.558	0.031	0.031	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.929	0.966	42.527	-7.334	-7.334	0.000	0.000	0.000	0.000
106	A	138	LEU	0	0.022	0.020	46.169	0.007	0.007	0.000	0.000	0.000	0.000
107	A	139	ALA	0	-0.127	-0.066	48.983	0.067	0.067	0.000	0.000	0.000	0.000
108	A	140	HIS	0	0.061	0.038	50.573	-0.125	-0.125	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.820	0.901	54.244	-5.326	-5.326	0.000	0.000	0.000	0.000
110	A	142	ILE	0	-0.013	-0.010	56.469	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	143	PRO	0	-0.012	0.004	59.540	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	144	GLY	0	0.043	-0.003	62.754	0.001	0.001	0.000	0.000	0.000	0.000
113	A	145	HIS	0	-0.055	-0.016	61.867	0.003	0.003	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.002	0.001	65.575	0.004	0.004	0.000	0.000	0.000	0.000
115	A	147	GLN	0	-0.037	-0.032	66.769	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	148	PRO	0	0.012	0.011	62.348	0.064	0.064	0.000	0.000	0.000	0.000
117	A	149	ILE	0	-0.036	0.002	58.140	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	150	LEU	0	-0.030	-0.029	59.648	0.052	0.052	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.003	0.004	56.969	0.085	0.085	0.000	0.000	0.000	0.000
120	A	152	CYS	0	-0.008	-0.007	53.108	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	153	GLN	0	0.006	0.016	52.005	0.033	0.033	0.000	0.000	0.000	0.000
122	A	154	PHE	0	0.015	0.004	48.932	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	155	SER	0	0.022	0.017	52.093	0.025	0.025	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.051	-0.017	49.691	0.128	0.128	0.000	0.000	0.000	0.000
125	A	157	VAL	0	-0.005	0.005	48.973	0.127	0.127	0.000	0.000	0.000	0.000
126	A	158	SER	0	0.027	0.013	48.280	0.088	0.088	0.000	0.000	0.000	0.000
127	A	159	SER	0	-0.004	-0.012	47.188	-0.147	-0.147	0.000	0.000	0.000	0.000
128	A	160	SER	0	0.016	0.039	49.473	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	161	ARG	1	0.833	0.913	52.478	-5.885	-5.885	0.000	0.000	0.000	0.000
130	A	162	LEU	0	0.005	0.006	52.788	0.098	0.098	0.000	0.000	0.000	0.000
131	A	163	ALA	0	0.007	0.015	55.302	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.001	-0.020	56.888	0.107	0.107	0.000	0.000	0.000	0.000
133	A	165	GLY	0	0.035	0.019	59.297	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	166	SER	0	0.021	0.015	61.540	0.035	0.035	0.000	0.000	0.000	0.000
135	A	167	GLY	0	0.041	0.012	64.177	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	168	ASP	-1	-0.798	-0.867	66.865	4.741	4.741	0.000	0.000	0.000	0.000
137	A	169	ASN	0	-0.029	-0.018	68.344	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	170	THR	0	-0.075	-0.051	67.180	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	171	ALA	0	0.052	0.018	62.909	0.073	0.073	0.000	0.000	0.000	0.000
140	A	172	ARG	1	0.861	0.939	62.349	-4.993	-4.993	0.000	0.000	0.000	0.000
141	A	173	ILE	0	0.025	0.026	59.304	0.095	0.095	0.000	0.000	0.000	0.000
142	A	174	TRP	0	-0.020	-0.040	57.287	-0.108	-0.108	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.782	-0.868	57.191	5.671	5.671	0.000	0.000	0.000	0.000
144	A	176	THR	0	-0.050	-0.070	52.014	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	177	ASP	-1	-0.807	-0.889	52.667	6.117	6.117	0.000	0.000	0.000	0.000
146	A	178	SER	0	-0.066	-0.042	53.760	0.008	0.008	0.000	0.000	0.000	0.000
147	A	179	GLY	0	-0.004	0.004	56.230	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	180	THR	0	-0.009	-0.024	56.933	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	181	PRO	0	-0.046	-0.027	60.133	0.050	0.050	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.855	0.927	60.327	-5.335	-5.335	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.020	0.011	63.063	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	184	THR	0	-0.060	-0.040	64.635	0.050	0.050	0.000	0.000	0.000	0.000
153	A	185	LEU	0	-0.015	0.011	63.604	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.968	0.970	67.763	-4.440	-4.440	0.000	0.000	0.000	0.000
155	A	187	GLY	0	0.068	0.022	71.078	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	188	HIS	0	-0.063	-0.015	67.771	0.018	0.018	0.000	0.000	0.000	0.000
157	A	189	THR	0	-0.054	-0.033	71.759	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	190	GLY	0	0.019	0.006	71.696	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	191	TRP	0	0.004	0.005	66.233	0.072	0.072	0.000	0.000	0.000	0.000
160	A	192	VAL	0	-0.007	0.004	63.213	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	193	LEU	0	-0.050	-0.029	62.793	0.062	0.062	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.014	0.003	59.736	0.104	0.104	0.000	0.000	0.000	0.000
163	A	195	VAL	0	-0.032	-0.011	57.432	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	196	SER	0	-0.034	-0.013	55.718	0.100	0.100	0.000	0.000	0.000	0.000
165	A	197	TRP	0	0.053	0.019	54.581	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	198	SER	0	-0.027	-0.009	55.613	0.049	0.049	0.000	0.000	0.000	0.000
167	A	199	PRO	0	0.021	-0.001	52.154	0.042	0.042	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.797	-0.901	52.330	5.700	5.700	0.000	0.000	0.000	0.000
169	A	201	GLY	0	-0.029	-0.013	54.479	0.027	0.027	0.000	0.000	0.000	0.000
170	A	202	LYS	1	0.878	0.953	55.627	-5.632	-5.632	0.000	0.000	0.000	0.000
171	A	203	TYR	0	-0.005	-0.004	59.143	-0.117	-0.117	0.000	0.000	0.000	0.000
172	A	204	LEU	0	-0.001	0.009	58.476	0.111	0.111	0.000	0.000	0.000	0.000
173	A	205	ALA	0	-0.011	0.003	60.373	-0.114	-0.114	0.000	0.000	0.000	0.000
174	A	206	THR	0	0.005	-0.009	61.316	0.081	0.081	0.000	0.000	0.000	0.000
175	A	207	CYS	0	-0.028	0.002	62.986	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	208	SER	0	0.061	0.029	65.075	0.013	0.013	0.000	0.000	0.000	0.000
177	A	209	MET	0	-0.004	-0.007	67.634	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	210	ASP	-1	-0.738	-0.829	69.741	4.442	4.442	0.000	0.000	0.000	0.000
179	A	211	THR	0	-0.104	-0.049	70.972	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	212	THR	0	-0.074	-0.057	70.878	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	VAL	0	0.012	-0.004	65.214	0.072	0.072	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.815	0.908	66.846	-4.528	-4.528	0.000	0.000	0.000	0.000
183	A	215	VAL	0	0.053	0.025	63.904	0.103	0.103	0.000	0.000	0.000	0.000
184	A	216	TRP	0	-0.021	-0.031	64.264	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	217	ASP	-1	-0.714	-0.823	63.740	5.045	5.045	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.038	-0.023	59.585	-0.056	-0.056	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.925	-0.956	59.637	5.388	5.388	0.000	0.000	0.000	0.000
188	A	220	SER	0	-0.116	-0.096	62.601	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	221	GLY	0	-0.005	0.000	65.420	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.876	0.932	66.651	-4.685	-4.685	0.000	0.000	0.000	0.000
191	A	223	GLN	0	0.001	-0.004	68.057	0.081	0.081	0.000	0.000	0.000	0.000
192	A	224	VAL	0	-0.014	-0.012	66.342	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	225	ASN	0	-0.019	-0.004	69.582	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	226	GLN	0	0.035	0.024	72.951	0.036	0.036	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.805	-0.888	71.619	4.327	4.327	0.000	0.000	0.000	0.000
196	A	228	PHE	0	-0.016	-0.010	66.544	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	229	ARG	1	0.902	0.931	71.478	-4.205	-4.205	0.000	0.000	0.000	0.000
198	A	230	GLY	0	0.030	-0.005	73.450	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	231	HIS	0	-0.052	-0.017	67.751	0.037	0.037	0.000	0.000	0.000	0.000
200	A	232	ALA	0	0.018	0.010	72.217	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	233	LYS	1	0.906	0.943	71.419	-4.401	-4.401	0.000	0.000	0.000	0.000
202	A	234	TRP	0	0.054	0.008	67.712	0.063	0.063	0.000	0.000	0.000	0.000
203	A	235	VAL	0	-0.002	0.008	64.895	0.021	0.021	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.051	-0.026	62.693	0.012	0.012	0.000	0.000	0.000	0.000
205	A	237	ALA	0	0.007	0.016	58.771	0.086	0.086	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.003	-0.010	59.123	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	239	ALA	0	-0.018	-0.004	56.343	0.112	0.112	0.000	0.000	0.000	0.000
208	A	240	TRP	0	0.041	0.009	56.125	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	241	GLN	0	-0.021	-0.022	56.032	0.030	0.030	0.000	0.000	0.000	0.000
210	A	242	PRO	0	0.023	0.013	52.020	0.007	0.007	0.000	0.000	0.000	0.000
211	A	243	TYR	0	0.058	-0.002	53.053	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	HIS	0	-0.041	-0.014	50.639	-0.077	-0.077	0.000	0.000	0.000	0.000
213	A	245	LEU	0	-0.068	-0.043	53.662	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	246	TRP	0	-0.087	-0.022	56.385	-0.118	-0.118	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.923	0.955	59.336	-4.974	-4.974	0.000	0.000	0.000	0.000
216	A	248	ASP	-1	-0.812	-0.914	62.357	4.846	4.846	0.000	0.000	0.000	0.000
217	A	249	GLY	0	0.012	0.015	64.389	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	250	THR	0	-0.046	-0.022	64.355	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	251	ALA	0	0.025	0.036	60.782	0.066	0.066	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.754	0.844	60.907	-5.086	-5.086	0.000	0.000	0.000	0.000
221	A	253	LEU	0	0.005	0.002	60.556	0.098	0.098	0.000	0.000	0.000	0.000
222	A	254	ALA	0	-0.010	0.007	60.108	-0.102	-0.102	0.000	0.000	0.000	0.000
223	A	255	SER	0	-0.006	-0.006	61.503	0.050	0.050	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.009	0.013	61.689	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	257	SER	0	0.073	0.037	63.651	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	258	LYS	1	0.972	0.982	66.676	-4.615	-4.615	0.000	0.000	0.000	0.000
227	A	259	ASP	-1	-0.857	-0.900	68.288	4.532	4.532	0.000	0.000	0.000	0.000
228	A	260	CYS	0	-0.082	-0.024	67.398	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	261	THR	0	-0.038	-0.029	67.413	0.024	0.024	0.000	0.000	0.000	0.000
230	A	262	VAL	0	0.019	0.000	62.035	0.051	0.051	0.000	0.000	0.000	0.000
231	A	263	ARG	1	0.850	0.952	65.375	-4.532	-4.532	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.046	0.024	62.740	0.077	0.077	0.000	0.000	0.000	0.000
233	A	265	TRP	0	-0.021	-0.035	65.165	-0.134	-0.134	0.000	0.000	0.000	0.000
234	A	266	LEU	0	-0.001	-0.004	65.333	0.088	0.088	0.000	0.000	0.000	0.000
235	A	267	VAL	0	0.006	-0.006	63.369	-0.070	-0.070	0.000	0.000	0.000	0.000
236	A	268	ASN	0	0.004	-0.009	66.533	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	269	THR	0	-0.017	-0.018	68.842	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	270	GLY	0	0.040	0.038	70.258	-0.065	-0.065	0.000	0.000	0.000	0.000
239	A	271	ARG	1	0.939	0.986	70.403	-4.512	-4.512	0.000	0.000	0.000	0.000
240	A	272	THR	0	-0.033	-0.016	69.469	0.050	0.050	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.861	-0.897	65.774	4.805	4.805	0.000	0.000	0.000	0.000
242	A	274	HIS	0	0.029	0.007	65.510	-0.089	-0.089	0.000	0.000	0.000	0.000
243	A	275	VAL	0	-0.003	-0.012	68.195	0.024	0.024	0.000	0.000	0.000	0.000
244	A	276	LEU	0	-0.014	0.006	62.603	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	277	SER	0	0.036	0.007	66.696	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	278	GLY	0	0.041	0.003	67.479	0.012	0.012	0.000	0.000	0.000	0.000
247	A	279	HIS	0	-0.037	-0.002	61.290	0.031	0.031	0.000	0.000	0.000	0.000
248	A	280	LYS	1	0.866	0.923	66.524	-4.622	-4.622	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.042	0.015	67.028	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	282	SER	0	0.023	0.007	64.816	0.003	0.003	0.000	0.000	0.000	0.000
251	A	283	VAL	0	-0.025	0.002	61.572	0.065	0.065	0.000	0.000	0.000	0.000
252	A	284	SER	0	-0.026	-0.024	59.826	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	285	CYS	0	-0.055	-0.011	56.186	0.079	0.079	0.000	0.000	0.000	0.000
254	A	286	VAL	0	0.065	0.011	57.278	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	287	LYS	1	0.793	0.902	50.406	-6.150	-6.150	0.000	0.000	0.000	0.000
256	A	288	TRP	0	0.000	-0.025	54.337	-0.117	-0.117	0.000	0.000	0.000	0.000
257	A	289	GLY	0	0.015	0.013	51.463	0.085	0.085	0.000	0.000	0.000	0.000
258	A	290	GLY	0	0.016	-0.018	49.965	-0.110	-0.110	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.032	-0.027	50.057	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	292	ASP	-1	-0.796	-0.875	52.767	5.407	5.407	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.009	0.019	52.953	-0.117	-0.117	0.000	0.000	0.000	0.000
262	A	294	ILE	0	-0.002	-0.009	55.453	0.064	0.064	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.027	-0.025	51.219	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	296	THR	0	0.021	-0.016	56.280	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	297	GLY	0	0.047	0.020	57.674	0.058	0.058	0.000	0.000	0.000	0.000
266	A	298	SER	0	-0.003	0.000	58.475	-0.081	-0.081	0.000	0.000	0.000	0.000
267	A	299	HIS	0	-0.009	-0.026	61.173	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.768	-0.838	63.290	4.972	4.972	0.000	0.000	0.000	0.000
269	A	301	ARG	1	0.887	0.954	60.593	-5.105	-5.105	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.049	-0.034	59.496	0.077	0.077	0.000	0.000	0.000	0.000
271	A	303	VAL	0	0.000	-0.015	54.246	0.010	0.010	0.000	0.000	0.000	0.000
272	A	304	ARG	1	0.823	0.925	57.665	-5.008	-5.008	0.000	0.000	0.000	0.000
273	A	305	VAL	0	0.023	0.019	54.483	0.066	0.066	0.000	0.000	0.000	0.000
274	A	306	TRP	0	-0.014	-0.026	57.623	-0.138	-0.138	0.000	0.000	0.000	0.000
275	A	307	ASP	-1	-0.768	-0.864	58.846	5.333	5.333	0.000	0.000	0.000	0.000
276	A	308	ALA	0	0.009	0.008	59.369	-0.109	-0.109	0.000	0.000	0.000	0.000
277	A	309	VAL	0	-0.003	0.005	60.097	-0.085	-0.085	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.857	0.914	61.530	-5.251	-5.251	0.000	0.000	0.000	0.000
279	A	311	GLY	0	0.017	0.017	64.008	-0.083	-0.083	0.000	0.000	0.000	0.000
280	A	312	THR	0	-0.018	-0.008	63.313	-0.063	-0.063	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.063	-0.035	61.637	0.082	0.082	0.000	0.000	0.000	0.000
282	A	314	VAL	0	-0.033	-0.014	57.503	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	315	HIS	0	0.029	0.012	54.659	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	316	ASN	0	0.006	-0.016	58.538	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	317	PHE	0	0.015	0.017	52.860	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	318	THR	0	0.019	-0.007	57.373	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	319	ALA	0	0.002	0.009	54.448	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	320	HIS	0	-0.024	0.023	52.992	0.070	0.070	0.000	0.000	0.000	0.000
289	A	321	GLY	0	0.037	0.018	56.984	-0.101	-0.101	0.000	0.000	0.000	0.000
290	A	322	HIS	0	-0.001	-0.018	58.891	-0.089	-0.089	0.000	0.000	0.000	0.000
291	A	323	TRP	0	-0.033	-0.020	59.587	0.043	0.043	0.000	0.000	0.000	0.000
292	A	324	VAL	0	0.025	0.025	55.717	0.091	0.091	0.000	0.000	0.000	0.000
293	A	325	ASN	0	-0.002	0.010	56.744	-0.148	-0.148	0.000	0.000	0.000	0.000
294	A	326	HIS	0	-0.005	0.001	52.750	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	327	ILE	0	-0.003	-0.006	51.871	0.037	0.037	0.000	0.000	0.000	0.000
296	A	328	ALA	0	-0.033	-0.008	47.798	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	329	LEU	0	0.052	0.021	47.984	0.006	0.006	0.000	0.000	0.000	0.000
298	A	330	SER	0	-0.010	-0.015	42.508	0.043	0.043	0.000	0.000	0.000	0.000
299	A	331	SER	0	-0.016	-0.029	43.381	0.140	0.140	0.000	0.000	0.000	0.000
300	A	332	ASP	-1	-0.754	-0.868	45.489	6.370	6.370	0.000	0.000	0.000	0.000
301	A	333	HIS	0	0.009	-0.001	42.998	-0.107	-0.107	0.000	0.000	0.000	0.000
302	A	334	VAL	0	0.005	-0.003	42.115	-0.045	-0.045	0.000	0.000	0.000	0.000
303	A	335	LEU	0	-0.025	-0.011	45.026	-0.085	-0.085	0.000	0.000	0.000	0.000
304	A	336	ARG	1	0.761	0.851	47.613	-6.637	-6.637	0.000	0.000	0.000	0.000
305	A	337	THR	0	-0.027	-0.020	46.386	-0.071	-0.071	0.000	0.000	0.000	0.000
306	A	338	ALA	0	0.028	0.021	48.989	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	339	TYR	0	0.038	0.023	47.674	0.143	0.143	0.000	0.000	0.000	0.000
308	A	340	HIS	0	-0.005	0.005	47.187	0.186	0.186	0.000	0.000	0.000	0.000
309	A	341	ASP	-1	-0.800	-0.887	41.883	7.491	7.491	0.000	0.000	0.000	0.000
310	A	342	HIS	0	0.036	0.010	37.175	-0.187	-0.187	0.000	0.000	0.000	0.000
311	A	343	THR	0	0.000	-0.021	39.683	0.021	0.021	0.000	0.000	0.000	0.000
312	A	344	LYS	1	0.852	0.923	41.334	-7.653	-7.653	0.000	0.000	0.000	0.000
313	A	345	GLU	-1	-0.903	-0.926	42.306	7.293	7.293	0.000	0.000	0.000	0.000
314	A	346	VAL	0	-0.048	-0.037	46.406	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	347	PRO	0	0.001	0.004	48.483	-0.052	-0.052	0.000	0.000	0.000	0.000
316	A	348	GLY	0	0.046	0.024	50.793	-0.098	-0.098	0.000	0.000	0.000	0.000
317	A	349	THR	0	-0.033	-0.049	54.140	-0.134	-0.134	0.000	0.000	0.000	0.000
318	A	350	GLU	-1	-0.805	-0.900	54.961	5.634	5.634	0.000	0.000	0.000	0.000
319	A	351	GLU	-1	-0.900	-0.952	55.375	5.580	5.580	0.000	0.000	0.000	0.000
320	A	352	GLU	-1	-0.812	-0.885	51.001	6.252	6.252	0.000	0.000	0.000	0.000
321	A	353	ARG	1	0.825	0.928	50.538	-5.636	-5.636	0.000	0.000	0.000	0.000
322	A	354	ARG	1	0.873	0.925	51.160	-5.523	-5.523	0.000	0.000	0.000	0.000
323	A	355	ALA	0	-0.005	0.002	49.479	0.084	0.084	0.000	0.000	0.000	0.000
324	A	356	LYS	1	0.913	0.962	44.315	-6.976	-6.976	0.000	0.000	0.000	0.000
325	A	357	ALA	0	-0.022	-0.015	46.398	0.135	0.135	0.000	0.000	0.000	0.000
326	A	358	LYS	1	0.884	0.923	47.583	-6.313	-6.313	0.000	0.000	0.000	0.000
327	A	359	GLU	-1	-0.884	-0.912	42.237	7.555	7.555	0.000	0.000	0.000	0.000
328	A	360	ARG	1	0.889	0.940	42.651	-6.967	-6.967	0.000	0.000	0.000	0.000
329	A	361	PHE	0	-0.002	0.002	42.855	0.122	0.122	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.836	-0.917	43.959	6.889	6.889	0.000	0.000	0.000	0.000
331	A	363	LYS	1	0.809	0.883	38.625	-7.751	-7.751	0.000	0.000	0.000	0.000
332	A	364	ALA	0	-0.008	0.008	39.121	0.189	0.189	0.000	0.000	0.000	0.000
333	A	365	ALA	0	-0.026	-0.012	40.590	0.050	0.050	0.000	0.000	0.000	0.000
334	A	366	LYS	1	0.859	0.934	40.479	-7.411	-7.411	0.000	0.000	0.000	0.000
335	A	367	ILE	0	-0.024	0.001	38.632	0.216	0.216	0.000	0.000	0.000	0.000
336	A	368	LYS	1	0.935	0.961	37.821	-8.016	-8.016	0.000	0.000	0.000	0.000
337	A	369	GLY	0	-0.001	0.013	39.071	-0.101	-0.101	0.000	0.000	0.000	0.000
338	A	370	LYS	1	0.899	0.956	40.333	-7.192	-7.192	0.000	0.000	0.000	0.000
339	A	371	VAL	0	-0.005	-0.006	43.264	0.105	0.105	0.000	0.000	0.000	0.000
340	A	372	ALA	0	-0.040	-0.032	44.038	-0.152	-0.152	0.000	0.000	0.000	0.000
341	A	373	GLU	-1	-0.756	-0.833	44.286	6.532	6.532	0.000	0.000	0.000	0.000
342	A	374	ARG	1	0.907	0.959	40.003	-7.669	-7.669	0.000	0.000	0.000	0.000
343	A	375	LEU	0	-0.008	-0.004	45.898	-0.041	-0.041	0.000	0.000	0.000	0.000
344	A	376	VAL	0	-0.018	0.006	46.172	0.045	0.045	0.000	0.000	0.000	0.000
345	A	377	SER	0	0.000	-0.029	48.390	-0.062	-0.062	0.000	0.000	0.000	0.000
346	A	378	ALA	0	0.028	0.008	51.038	0.084	0.084	0.000	0.000	0.000	0.000
347	A	379	SER	0	0.002	-0.026	52.793	-0.091	-0.091	0.000	0.000	0.000	0.000
348	A	380	ASP	-1	-0.813	-0.890	55.116	5.441	5.441	0.000	0.000	0.000	0.000
349	A	381	ASP	-1	-0.815	-0.896	55.403	5.661	5.661	0.000	0.000	0.000	0.000
350	A	382	PHE	0	-0.053	-0.015	52.081	0.024	0.024	0.000	0.000	0.000	0.000
351	A	383	THR	0	-0.030	0.009	50.869	0.188	0.188	0.000	0.000	0.000	0.000
352	A	384	MET	0	-0.015	-0.013	46.446	-0.057	-0.057	0.000	0.000	0.000	0.000
353	A	385	TYR	0	-0.024	-0.015	48.948	0.068	0.068	0.000	0.000	0.000	0.000
354	A	386	LEU	0	0.011	0.021	42.420	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	387	TRP	0	-0.020	-0.041	46.970	-0.055	-0.055	0.000	0.000	0.000	0.000
356	A	388	ASP	-1	-0.762	-0.878	44.487	7.047	7.047	0.000	0.000	0.000	0.000
357	A	389	PRO	0	0.023	0.006	47.409	-0.047	-0.047	0.000	0.000	0.000	0.000
358	A	390	THR	0	-0.025	-0.005	47.737	-0.128	-0.128	0.000	0.000	0.000	0.000
359	A	391	ASN	0	-0.073	-0.064	44.865	-0.043	-0.043	0.000	0.000	0.000	0.000
360	A	392	ASN	0	-0.012	0.004	45.838	0.087	0.087	0.000	0.000	0.000	0.000
361	A	393	GLY	0	0.012	0.024	49.358	-0.117	-0.117	0.000	0.000	0.000	0.000
362	A	394	SER	0	-0.023	-0.031	52.184	0.078	0.078	0.000	0.000	0.000	0.000
363	A	395	LYS	1	0.942	0.973	50.383	-5.951	-5.951	0.000	0.000	0.000	0.000
364	A	396	PRO	0	-0.023	-0.005	49.149	0.092	0.092	0.000	0.000	0.000	0.000
365	A	397	VAL	0	-0.016	-0.006	42.800	0.019	0.019	0.000	0.000	0.000	0.000
366	A	398	ALA	0	0.015	0.014	43.595	0.092	0.092	0.000	0.000	0.000	0.000
367	A	399	ARG	1	0.934	0.974	45.747	-6.329	-6.329	0.000	0.000	0.000	0.000
368	A	400	LEU	0	-0.028	-0.007	43.633	0.107	0.107	0.000	0.000	0.000	0.000
369	A	401	LEU	0	-0.002	-0.006	45.796	-0.137	-0.137	0.000	0.000	0.000	0.000
370	A	402	GLY	0	0.064	0.011	45.244	0.181	0.181	0.000	0.000	0.000	0.000
371	A	403	HIS	0	-0.079	-0.014	46.443	0.103	0.103	0.000	0.000	0.000	0.000
372	A	404	GLN	0	-0.019	-0.015	48.722	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	405	ASN	0	0.019	0.010	51.420	-0.175	-0.175	0.000	0.000	0.000	0.000
374	A	406	LYS	1	0.834	0.896	52.532	-5.281	-5.281	0.000	0.000	0.000	0.000
375	A	407	VAL	0	0.020	0.011	49.568	0.074	0.074	0.000	0.000	0.000	0.000
376	A	408	ASN	0	-0.045	-0.019	51.613	-0.190	-0.190	0.000	0.000	0.000	0.000
377	A	409	HIS	0	0.051	0.029	48.919	0.028	0.028	0.000	0.000	0.000	0.000
378	A	410	VAL	0	0.027	0.014	46.290	0.116	0.116	0.000	0.000	0.000	0.000
379	A	411	GLN	0	-0.067	-0.029	44.925	-0.094	-0.094	0.000	0.000	0.000	0.000
380	A	412	PHE	0	0.025	0.023	41.614	0.150	0.150	0.000	0.000	0.000	0.000
381	A	413	SER	0	-0.032	-0.030	37.376	-0.123	-0.123	0.000	0.000	0.000	0.000
382	A	414	PRO	0	0.003	-0.012	39.030	-0.072	-0.072	0.000	0.000	0.000	0.000
383	A	415	ASP	-1	-0.788	-0.838	34.721	8.728	8.728	0.000	0.000	0.000	0.000
384	A	416	GLY	0	0.001	0.008	37.519	0.050	0.050	0.000	0.000	0.000	0.000
385	A	417	THR	0	-0.049	-0.052	33.504	-0.039	-0.039	0.000	0.000	0.000	0.000
386	A	418	LEU	0	-0.010	-0.012	33.924	0.046	0.046	0.000	0.000	0.000	0.000
387	A	419	ILE	0	0.002	0.012	37.965	-0.188	-0.188	0.000	0.000	0.000	0.000
388	A	420	ALA	0	0.008	0.008	40.888	0.131	0.131	0.000	0.000	0.000	0.000
389	A	421	SER	0	0.017	-0.010	42.562	-0.107	-0.107	0.000	0.000	0.000	0.000
390	A	422	ALA	0	0.003	0.009	45.661	0.100	0.100	0.000	0.000	0.000	0.000
391	A	423	GLY	0	0.052	0.025	47.866	-0.135	-0.135	0.000	0.000	0.000	0.000
392	A	424	TRP	0	0.035	-0.022	49.885	-0.024	-0.024	0.000	0.000	0.000	0.000
393	A	425	ASP	-1	-0.779	-0.854	48.784	6.501	6.501	0.000	0.000	0.000	0.000
394	A	426	ASN	0	0.000	0.006	49.234	0.044	0.044	0.000	0.000	0.000	0.000
395	A	427	SER	0	-0.051	-0.031	44.587	0.181	0.181	0.000	0.000	0.000	0.000
396	A	428	THR	0	0.059	0.018	42.730	-0.147	-0.147	0.000	0.000	0.000	0.000
397	A	429	LYS	1	0.796	0.917	41.540	-6.739	-6.739	0.000	0.000	0.000	0.000
398	A	430	LEU	0	0.014	0.005	36.145	-0.032	-0.032	0.000	0.000	0.000	0.000
399	A	431	TRP	0	-0.014	-0.031	38.908	0.068	0.068	0.000	0.000	0.000	0.000
400	A	432	ASN	0	0.017	-0.005	35.272	0.082	0.082	0.000	0.000	0.000	0.000
401	A	433	ALA	0	-0.018	-0.003	37.410	-0.217	-0.217	0.000	0.000	0.000	0.000
402	A	434	ARG	1	0.800	0.865	32.808	-9.242	-9.242	0.000	0.000	0.000	0.000
403	A	435	ASP	-1	-0.776	-0.891	36.624	8.331	8.331	0.000	0.000	0.000	0.000
404	A	436	GLY	0	0.008	-0.001	39.642	-0.136	-0.136	0.000	0.000	0.000	0.000
405	A	437	LYS	1	0.880	0.944	35.119	-8.707	-8.707	0.000	0.000	0.000	0.000
406	A	438	PHE	0	0.011	0.001	38.610	0.089	0.089	0.000	0.000	0.000	0.000
407	A	439	ILE	0	-0.026	-0.005	33.533	0.193	0.193	0.000	0.000	0.000	0.000
408	A	440	LYS	1	0.869	0.936	31.621	-9.397	-9.397	0.000	0.000	0.000	0.000
409	A	441	ASN	0	0.017	-0.001	37.197	-0.308	-0.308	0.000	0.000	0.000	0.000
410	A	442	LEU	0	-0.016	0.008	37.404	0.225	0.225	0.000	0.000	0.000	0.000
411	A	443	ARG	1	0.873	0.915	40.341	-7.100	-7.100	0.000	0.000	0.000	0.000
412	A	444	GLY	0	0.046	0.006	41.607	0.175	0.175	0.000	0.000	0.000	0.000
413	A	445	HIS	0	-0.029	0.009	44.160	0.024	0.024	0.000	0.000	0.000	0.000
414	A	446	VAL	0	-0.022	-0.010	47.567	0.029	0.029	0.000	0.000	0.000	0.000
415	A	447	ALA	0	-0.011	-0.010	50.426	-0.149	-0.149	0.000	0.000	0.000	0.000
416	A	448	PRO	0	-0.018	0.004	51.271	0.128	0.128	0.000	0.000	0.000	0.000
417	A	449	VAL	0	-0.031	0.001	47.227	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	450	TYR	0	-0.006	-0.010	50.494	-0.063	-0.063	0.000	0.000	0.000	0.000
419	A	451	GLN	0	0.033	0.019	50.240	0.012	0.012	0.000	0.000	0.000	0.000
420	A	452	CYS	0	-0.067	-0.027	44.705	0.134	0.134	0.000	0.000	0.000	0.000
421	A	453	ALA	0	0.055	0.022	44.947	-0.104	-0.104	0.000	0.000	0.000	0.000
422	A	454	TRP	0	-0.008	-0.005	36.746	0.244	0.244	0.000	0.000	0.000	0.000
423	A	455	SER	0	0.001	-0.005	37.169	-0.130	-0.130	0.000	0.000	0.000	0.000
424	A	456	ALA	0	0.072	0.019	39.414	0.093	0.093	0.000	0.000	0.000	0.000
425	A	457	ASP	-1	-0.765	-0.868	34.341	9.067	9.067	0.000	0.000	0.000	0.000
426	A	458	SER	0	-0.001	-0.005	34.495	0.155	0.155	0.000	0.000	0.000	0.000
427	A	459	ARG	1	0.735	0.862	29.364	-9.833	-9.833	0.000	0.000	0.000	0.000
428	A	460	LEU	0	-0.023	-0.006	34.282	0.210	0.210	0.000	0.000	0.000	0.000
429	A	461	VAL	0	0.021	0.018	37.121	-0.120	-0.120	0.000	0.000	0.000	0.000
430	A	462	VAL	0	-0.003	0.004	40.474	0.074	0.074	0.000	0.000	0.000	0.000
431	A	463	THR	0	0.002	-0.011	43.492	-0.036	-0.036	0.000	0.000	0.000	0.000
432	A	464	GLY	0	0.057	0.032	46.179	0.012	0.012	0.000	0.000	0.000	0.000
433	A	465	SER	0	-0.009	0.002	49.730	-0.067	-0.067	0.000	0.000	0.000	0.000
434	A	466	LYS	1	0.892	0.914	51.605	-5.498	-5.498	0.000	0.000	0.000	0.000
435	A	467	ASP	-1	-0.752	-0.862	50.075	6.312	6.312	0.000	0.000	0.000	0.000
436	A	468	CYS	0	-0.045	0.003	53.353	-0.024	-0.024	0.000	0.000	0.000	0.000
437	A	469	THR	0	-0.062	-0.044	48.618	0.084	0.084	0.000	0.000	0.000	0.000
438	A	470	LEU	0	0.010	-0.008	46.702	-0.029	-0.029	0.000	0.000	0.000	0.000
439	A	471	LYS	1	0.793	0.899	43.071	-6.817	-6.817	0.000	0.000	0.000	0.000
440	A	472	VAL	0	0.008	0.008	38.827	0.004	0.004	0.000	0.000	0.000	0.000
441	A	473	TRP	0	0.014	-0.006	38.126	0.267	0.267	0.000	0.000	0.000	0.000
442	A	474	ASN	0	0.007	-0.011	30.541	0.127	0.127	0.000	0.000	0.000	0.000
443	A	475	VAL	0	0.066	0.040	33.851	0.126	0.126	0.000	0.000	0.000	0.000
444	A	476	ARG	1	0.908	0.946	28.625	-10.048	-10.048	0.000	0.000	0.000	0.000
445	A	477	THR	0	0.010	0.002	28.344	0.079	0.079	0.000	0.000	0.000	0.000
446	A	478	GLY	0	-0.013	-0.014	30.685	0.012	0.012	0.000	0.000	0.000	0.000
447	A	479	LYS	1	0.884	0.952	31.672	-9.872	-9.872	0.000	0.000	0.000	0.000
448	A	480	LEU	0	0.025	0.018	35.165	0.023	0.023	0.000	0.000	0.000	0.000
449	A	481	ALA	0	-0.075	-0.040	35.892	0.188	0.188	0.000	0.000	0.000	0.000
450	A	482	MET	0	0.015	0.012	37.022	0.008	0.008	0.000	0.000	0.000	0.000
451	A	483	ASP	-1	-0.817	-0.891	40.441	6.916	6.916	0.000	0.000	0.000	0.000
452	A	484	LEU	0	-0.032	-0.005	43.843	0.003	0.003	0.000	0.000	0.000	0.000
453	A	485	PRO	0	0.060	0.029	46.871	-0.135	-0.135	0.000	0.000	0.000	0.000
454	A	486	GLY	0	0.011	-0.013	50.215	0.052	0.052	0.000	0.000	0.000	0.000
455	A	487	HIS	0	-0.052	-0.016	52.896	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	488	GLU	-1	-0.724	-0.821	55.517	5.472	5.472	0.000	0.000	0.000	0.000
457	A	489	ASP	-1	-0.805	-0.889	58.053	5.157	5.157	0.000	0.000	0.000	0.000
458	A	490	GLU	-1	-0.815	-0.885	56.621	5.427	5.427	0.000	0.000	0.000	0.000
459	A	491	VAL	0	0.006	0.010	51.993	-0.060	-0.060	0.000	0.000	0.000	0.000
460	A	492	TYR	0	-0.101	-0.077	54.582	0.001	0.001	0.000	0.000	0.000	0.000
461	A	493	ALA	0	-0.045	-0.016	53.760	0.032	0.032	0.000	0.000	0.000	0.000
462	A	494	VAL	0	0.026	-0.012	48.103	0.011	0.011	0.000	0.000	0.000	0.000
463	A	495	ASP	-1	-0.753	-0.831	48.665	6.489	6.489	0.000	0.000	0.000	0.000
464	A	496	TRP	0	-0.030	-0.031	39.574	0.111	0.111	0.000	0.000	0.000	0.000
465	A	497	ALA	0	-0.013	0.016	45.931	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	498	ALA	0	0.028	0.003	44.284	0.167	0.167	0.000	0.000	0.000	0.000
467	A	499	ASP	-1	-0.781	-0.892	42.920	7.116	7.116	0.000	0.000	0.000	0.000
468	A	500	GLY	0	-0.041	-0.026	41.138	0.180	0.180	0.000	0.000	0.000	0.000
469	A	501	GLU	-1	-0.945	-0.958	42.116	7.665	7.665	0.000	0.000	0.000	0.000
470	A	502	LEU	0	-0.054	-0.030	43.869	-0.022	-0.022	0.000	0.000	0.000	0.000
471	A	503	VAL	0	-0.022	-0.004	44.389	0.025	0.025	0.000	0.000	0.000	0.000
472	A	504	ALA	0	-0.014	-0.008	47.184	-0.091	-0.091	0.000	0.000	0.000	0.000
473	A	505	SER	0	0.017	-0.015	50.670	0.105	0.105	0.000	0.000	0.000	0.000
474	A	506	GLY	0	0.031	0.003	52.712	-0.082	-0.082	0.000	0.000	0.000	0.000
475	A	507	GLY	0	0.047	0.022	56.141	0.065	0.065	0.000	0.000	0.000	0.000
476	A	508	LYS	1	0.816	0.890	58.478	-5.251	-5.251	0.000	0.000	0.000	0.000
477	A	509	ASP	-1	-0.772	-0.873	58.340	5.430	5.430	0.000	0.000	0.000	0.000
478	A	510	LYS	1	0.852	0.929	61.339	-5.001	-5.001	0.000	0.000	0.000	0.000
479	A	511	ALA	0	-0.038	-0.003	59.667	-0.025	-0.025	0.000	0.000	0.000	0.000
480	A	512	VAL	0	0.034	0.017	55.354	0.080	0.080	0.000	0.000	0.000	0.000
481	A	513	ARG	1	0.783	0.894	52.910	-5.753	-5.753	0.000	0.000	0.000	0.000
482	A	514	THR	0	0.036	0.017	50.735	0.057	0.057	0.000	0.000	0.000	0.000
483	A	515	TRP	0	-0.004	-0.011	46.735	0.028	0.028	0.000	0.000	0.000	0.000
484	A	516	ARG	1	1.041	1.013	45.172	-6.656	-6.656	0.000	0.000	0.000	0.000
485	A	517	ASN	0	0.008	0.021	38.092	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ASP)