FMO DATABASE

FMODB ID: 6N91Z

Calculation Name: 2GH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GH8

Chain ID: A

ChEMBL ID:

UniProt ID: P36285

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10316116.666413
FMO2-HF: Nuclear repulsion	10105878.624619
FMO2-HF: Total energy	-210238.041794
FMO2-MP2: Total energy	-210856.861925

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:160:GLU)

Summations of interaction energy for fragment #1(A:160:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
52.698	53.719	9.507	-5.147	-5.383	0.043

Interaction energy analysis for fragmet #1(A:160:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.952

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	162	VAL	0	-0.012	0.000	2.740	6.905	10.598	0.488	-1.927	-2.254	0.000
4	A	163	THR	0	-0.009	-0.010	4.529	-4.961	-4.859	-0.001	-0.018	-0.084	0.000
5	A	164	GLU	-1	-0.901	-0.967	8.104	24.905	24.905	0.000	0.000	0.000	0.000
6	A	165	GLU	-1	-0.972	-0.981	10.214	19.736	19.736	0.000	0.000	0.000	0.000
7	A	166	GLN	0	-0.099	-0.026	1.871	-23.498	-26.272	9.020	-3.202	-3.045	0.043
8	A	167	GLY	0	0.053	0.007	6.514	1.806	1.806	0.000	0.000	0.000	0.000
9	A	168	THR	0	-0.066	-0.031	7.385	-0.450	-0.450	0.000	0.000	0.000	0.000
10	A	169	VAL	0	0.026	0.025	8.966	-2.383	-2.383	0.000	0.000	0.000	0.000
11	A	170	VAL	0	-0.018	-0.015	12.567	0.303	0.303	0.000	0.000	0.000	0.000
12	A	171	GLN	0	0.007	0.017	15.184	-0.241	-0.241	0.000	0.000	0.000	0.000
13	A	172	GLN	0	-0.008	-0.025	18.823	-0.259	-0.259	0.000	0.000	0.000	0.000
14	A	173	GLN	0	-0.007	-0.006	21.745	-0.432	-0.432	0.000	0.000	0.000	0.000
15	A	174	PRO	0	-0.006	0.005	24.880	-0.304	-0.304	0.000	0.000	0.000	0.000
16	A	175	ALA	0	0.029	0.013	23.696	0.172	0.172	0.000	0.000	0.000	0.000
17	A	176	PRO	0	-0.007	0.005	25.708	-0.147	-0.147	0.000	0.000	0.000	0.000
18	A	177	ALA	0	0.039	0.006	26.744	0.390	0.390	0.000	0.000	0.000	0.000
19	A	178	PRO	0	0.043	0.025	23.719	-0.431	-0.431	0.000	0.000	0.000	0.000
20	A	179	THR	0	0.053	0.009	26.872	-0.186	-0.186	0.000	0.000	0.000	0.000
21	A	180	ALA	0	0.005	0.025	28.526	-0.346	-0.346	0.000	0.000	0.000	0.000
22	A	181	LEU	0	0.014	0.007	29.024	-0.320	-0.320	0.000	0.000	0.000	0.000
23	A	182	ALA	0	0.047	0.025	28.823	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	183	THR	0	-0.016	-0.005	30.974	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	184	LEU	0	-0.030	-0.016	33.843	-0.284	-0.284	0.000	0.000	0.000	0.000
26	A	185	ALA	0	0.016	0.013	33.203	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	186	THR	0	-0.013	-0.017	32.872	-0.265	-0.265	0.000	0.000	0.000	0.000
28	A	187	ALA	0	-0.005	-0.002	35.672	-0.230	-0.230	0.000	0.000	0.000	0.000
29	A	188	SER	0	-0.064	-0.034	38.646	-0.253	-0.253	0.000	0.000	0.000	0.000
30	A	189	THR	0	-0.052	-0.032	36.916	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	190	GLY	0	-0.005	0.009	39.443	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	191	LYS	1	0.763	0.885	32.846	-9.449	-9.449	0.000	0.000	0.000	0.000
33	A	192	SER	0	-0.012	-0.014	35.907	0.075	0.075	0.000	0.000	0.000	0.000
34	A	193	VAL	0	-0.012	-0.004	34.680	0.084	0.084	0.000	0.000	0.000	0.000
35	A	194	GLU	-1	-0.865	-0.936	28.971	10.072	10.072	0.000	0.000	0.000	0.000
36	A	195	GLN	0	0.026	0.008	31.966	0.267	0.267	0.000	0.000	0.000	0.000
37	A	196	GLU	-1	-0.792	-0.890	34.507	8.700	8.700	0.000	0.000	0.000	0.000
38	A	197	TRP	0	0.022	0.021	32.491	-0.285	-0.285	0.000	0.000	0.000	0.000
39	A	198	MET	0	-0.030	-0.016	36.240	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	199	THR	0	-0.069	-0.043	39.459	-0.211	-0.211	0.000	0.000	0.000	0.000
41	A	200	PHE	0	-0.037	-0.021	41.226	-0.217	-0.217	0.000	0.000	0.000	0.000
42	A	201	PHE	0	-0.025	-0.014	44.448	0.082	0.082	0.000	0.000	0.000	0.000
43	A	202	SER	0	0.003	-0.001	44.230	0.023	0.023	0.000	0.000	0.000	0.000
44	A	203	TYR	0	-0.016	-0.031	46.618	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	204	HIS	0	-0.035	-0.007	46.362	0.176	0.176	0.000	0.000	0.000	0.000
46	A	205	THR	0	0.005	-0.003	48.450	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	206	SER	0	0.016	0.010	51.737	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	207	ILE	0	-0.012	0.018	55.569	0.006	0.006	0.000	0.000	0.000	0.000
49	A	208	ASN	0	0.017	0.013	58.377	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	209	TRP	0	0.011	0.007	62.139	0.024	0.024	0.000	0.000	0.000	0.000
51	A	210	SER	0	0.008	-0.013	64.852	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	211	THR	0	-0.010	0.004	68.483	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	212	VAL	0	-0.027	-0.023	69.589	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	213	GLU	-1	-0.846	-0.925	65.153	4.874	4.874	0.000	0.000	0.000	0.000
55	A	214	SER	0	0.033	0.006	68.818	0.015	0.015	0.000	0.000	0.000	0.000
56	A	215	GLN	0	-0.059	-0.055	68.477	0.050	0.050	0.000	0.000	0.000	0.000
57	A	216	GLY	0	-0.019	-0.016	66.015	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	217	LYS	1	0.893	0.958	64.705	-4.568	-4.568	0.000	0.000	0.000	0.000
59	A	218	ILE	0	-0.053	-0.034	58.161	0.026	0.026	0.000	0.000	0.000	0.000
60	A	219	LEU	0	0.007	0.013	60.148	0.025	0.025	0.000	0.000	0.000	0.000
61	A	220	TYR	0	-0.010	-0.035	49.974	0.031	0.031	0.000	0.000	0.000	0.000
62	A	221	SER	0	0.029	0.004	53.566	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	222	GLN	0	-0.005	0.037	47.986	0.047	0.047	0.000	0.000	0.000	0.000
64	A	223	ALA	0	0.005	-0.002	46.574	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	224	LEU	0	-0.023	-0.004	42.524	0.078	0.078	0.000	0.000	0.000	0.000
66	A	225	ASN	0	0.075	0.058	39.620	0.143	0.143	0.000	0.000	0.000	0.000
67	A	226	PRO	0	0.049	0.022	36.589	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	227	SER	0	-0.026	-0.027	39.384	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	228	ILE	0	-0.023	0.003	41.731	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	229	ASN	0	0.032	0.010	41.231	0.047	0.047	0.000	0.000	0.000	0.000
71	A	230	PRO	0	0.033	0.027	40.857	0.180	0.180	0.000	0.000	0.000	0.000
72	A	231	TYR	0	0.026	0.010	37.720	0.210	0.210	0.000	0.000	0.000	0.000
73	A	232	LEU	0	-0.027	0.001	36.580	0.291	0.291	0.000	0.000	0.000	0.000
74	A	233	ASP	-1	-0.812	-0.903	36.249	8.253	8.253	0.000	0.000	0.000	0.000
75	A	234	HIS	0	-0.007	0.000	33.579	0.066	0.066	0.000	0.000	0.000	0.000
76	A	235	ILE	0	0.025	0.010	30.893	0.255	0.255	0.000	0.000	0.000	0.000
77	A	236	ALA	0	0.021	0.007	31.437	0.347	0.347	0.000	0.000	0.000	0.000
78	A	237	LYS	1	0.779	0.873	32.112	-8.279	-8.279	0.000	0.000	0.000	0.000
79	A	238	LEU	0	0.000	0.011	27.088	0.206	0.206	0.000	0.000	0.000	0.000
80	A	239	TYR	0	-0.017	0.001	26.890	0.404	0.404	0.000	0.000	0.000	0.000
81	A	240	SER	0	-0.052	-0.043	26.842	-0.385	-0.385	0.000	0.000	0.000	0.000
82	A	241	THR	0	-0.070	-0.044	29.093	-0.227	-0.227	0.000	0.000	0.000	0.000
83	A	242	TRP	0	0.013	0.003	31.306	0.196	0.196	0.000	0.000	0.000	0.000
84	A	243	SER	0	-0.011	-0.010	33.871	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	244	GLY	0	0.034	0.027	36.450	0.120	0.120	0.000	0.000	0.000	0.000
86	A	245	GLY	0	0.019	-0.009	39.291	-0.083	-0.083	0.000	0.000	0.000	0.000
87	A	246	ILE	0	-0.038	-0.023	41.307	0.150	0.150	0.000	0.000	0.000	0.000
88	A	247	ASP	-1	-0.758	-0.822	44.078	6.863	6.863	0.000	0.000	0.000	0.000
89	A	248	VAL	0	-0.018	-0.023	46.764	0.058	0.058	0.000	0.000	0.000	0.000
90	A	249	ARG	1	0.827	0.885	49.782	-6.234	-6.234	0.000	0.000	0.000	0.000
91	A	250	PHE	0	-0.021	-0.010	52.452	0.015	0.015	0.000	0.000	0.000	0.000
92	A	251	THR	0	0.044	0.009	55.566	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	252	VAL	0	0.002	0.006	59.018	0.025	0.025	0.000	0.000	0.000	0.000
94	A	253	SER	0	0.017	0.023	61.689	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	254	GLY	0	-0.016	-0.014	63.451	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	255	SER	0	0.007	0.008	67.033	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	256	GLY	0	0.017	-0.003	70.297	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	257	VAL	0	-0.049	-0.022	72.221	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	258	PHE	0	-0.013	-0.006	69.094	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	259	GLY	0	0.020	0.008	72.236	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	260	GLY	0	0.061	0.030	70.231	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	261	LYS	1	0.831	0.926	67.038	-4.745	-4.745	0.000	0.000	0.000	0.000
103	A	262	LEU	0	0.015	0.021	60.733	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	263	ALA	0	0.005	-0.004	61.771	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	264	ALA	0	0.016	0.022	56.246	0.024	0.024	0.000	0.000	0.000	0.000
106	A	265	LEU	0	-0.012	-0.006	56.108	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	266	LEU	0	0.045	0.026	50.821	0.052	0.052	0.000	0.000	0.000	0.000
108	A	267	VAL	0	0.024	0.028	52.687	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	268	PRO	0	0.005	0.002	49.974	0.126	0.126	0.000	0.000	0.000	0.000
110	A	269	PRO	0	0.011	0.012	45.981	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	270	GLY	0	-0.054	-0.039	48.635	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	271	VAL	0	-0.037	-0.008	50.595	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	272	GLU	-1	-0.795	-0.888	52.808	6.083	6.083	0.000	0.000	0.000	0.000
114	A	273	PRO	0	-0.035	-0.018	54.375	-0.103	-0.103	0.000	0.000	0.000	0.000
115	A	274	ILE	0	0.022	0.006	57.616	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	275	GLU	-1	-0.836	-0.915	61.310	4.999	4.999	0.000	0.000	0.000	0.000
117	A	276	SER	0	0.001	0.004	63.901	-0.104	-0.104	0.000	0.000	0.000	0.000
118	A	277	VAL	0	0.058	0.015	65.095	0.075	0.075	0.000	0.000	0.000	0.000
119	A	278	SER	0	-0.007	0.000	65.711	0.050	0.050	0.000	0.000	0.000	0.000
120	A	279	MET	0	0.010	0.011	57.973	0.054	0.054	0.000	0.000	0.000	0.000
121	A	280	LEU	0	-0.024	-0.014	61.989	0.073	0.073	0.000	0.000	0.000	0.000
122	A	281	GLN	0	-0.072	-0.040	64.366	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	282	TYR	0	0.002	0.007	54.255	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	283	PRO	0	-0.021	-0.007	57.569	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	284	HIS	1	0.843	0.912	58.421	-5.032	-5.032	0.000	0.000	0.000	0.000
126	A	285	VAL	0	0.031	0.031	56.146	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	286	LEU	0	-0.032	-0.030	59.474	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	287	PHE	0	0.016	0.007	59.931	0.028	0.028	0.000	0.000	0.000	0.000
129	A	288	ASP	-1	-0.804	-0.877	63.434	4.558	4.558	0.000	0.000	0.000	0.000
130	A	289	ALA	0	0.029	0.015	65.790	0.058	0.058	0.000	0.000	0.000	0.000
131	A	290	ARG	1	0.831	0.888	67.581	-4.484	-4.484	0.000	0.000	0.000	0.000
132	A	291	GLN	0	-0.061	-0.032	62.986	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	292	THR	0	0.026	0.008	63.147	0.033	0.033	0.000	0.000	0.000	0.000
134	A	293	GLU	-1	-0.910	-0.950	59.396	5.464	5.464	0.000	0.000	0.000	0.000
135	A	294	PRO	0	-0.048	-0.015	56.054	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	295	VAL	0	0.005	0.003	56.813	0.036	0.036	0.000	0.000	0.000	0.000
137	A	296	ILE	0	-0.002	-0.017	50.966	0.077	0.077	0.000	0.000	0.000	0.000
138	A	297	PHE	0	-0.053	-0.021	51.787	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	298	THR	0	0.012	-0.012	46.061	0.054	0.054	0.000	0.000	0.000	0.000
140	A	299	ILE	0	-0.017	0.001	46.541	-0.150	-0.150	0.000	0.000	0.000	0.000
141	A	300	PRO	0	0.034	0.019	45.428	0.187	0.187	0.000	0.000	0.000	0.000
142	A	301	ASP	-1	-0.652	-0.796	39.878	7.787	7.787	0.000	0.000	0.000	0.000
143	A	302	ILE	0	-0.048	-0.014	42.870	0.087	0.087	0.000	0.000	0.000	0.000
144	A	303	ARG	1	0.817	0.895	36.717	-8.340	-8.340	0.000	0.000	0.000	0.000
145	A	304	LYS	1	0.880	0.933	42.601	-6.889	-6.889	0.000	0.000	0.000	0.000
146	A	305	THR	0	0.005	0.013	37.246	0.002	0.002	0.000	0.000	0.000	0.000
147	A	306	LEU	0	0.028	0.003	33.330	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	307	PHE	0	-0.037	-0.006	30.387	0.051	0.051	0.000	0.000	0.000	0.000
149	A	308	HIS	1	0.770	0.852	35.023	-8.084	-8.084	0.000	0.000	0.000	0.000
150	A	309	SER	0	0.004	-0.017	33.638	0.311	0.311	0.000	0.000	0.000	0.000
151	A	310	MET	0	-0.024	-0.020	32.563	-0.260	-0.260	0.000	0.000	0.000	0.000
152	A	311	ASP	-1	-0.822	-0.900	35.282	8.391	8.391	0.000	0.000	0.000	0.000
153	A	312	GLU	-1	-0.808	-0.874	37.622	7.920	7.920	0.000	0.000	0.000	0.000
154	A	313	THR	0	0.006	-0.011	39.927	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	314	ASP	-1	-0.858	-0.904	43.454	6.550	6.550	0.000	0.000	0.000	0.000
156	A	315	THR	0	-0.036	-0.046	42.006	0.058	0.058	0.000	0.000	0.000	0.000
157	A	316	THR	0	-0.052	-0.044	45.156	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	317	LYS	1	0.856	0.918	47.408	-6.120	-6.120	0.000	0.000	0.000	0.000
159	A	318	LEU	0	0.002	0.017	50.106	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	319	VAL	0	-0.017	-0.007	52.056	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	320	ILE	0	0.003	-0.010	54.978	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	321	MET	0	-0.038	-0.007	58.274	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	322	VAL	0	-0.012	0.013	61.906	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	323	TYR	0	0.013	0.000	65.136	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	324	ASN	0	-0.040	-0.033	67.191	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	325	GLU	-1	-0.746	-0.882	69.614	4.521	4.521	0.000	0.000	0.000	0.000
167	A	326	LEU	0	-0.042	0.006	68.142	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	327	ILE	0	-0.011	-0.018	70.919	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	328	ASN	0	0.032	-0.020	74.041	0.063	0.063	0.000	0.000	0.000	0.000
170	A	329	PRO	0	-0.031	-0.007	76.156	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	330	TYR	0	-0.020	-0.001	78.384	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	331	GLU	-1	-0.914	-0.967	78.711	3.910	3.910	0.000	0.000	0.000	0.000
173	A	332	ASN	0	-0.027	-0.021	80.257	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	333	GLY	0	-0.012	0.016	77.337	0.001	0.001	0.000	0.000	0.000	0.000
175	A	334	VAL	0	-0.021	-0.010	77.913	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	335	GLU	-1	-0.863	-0.934	74.259	4.233	4.233	0.000	0.000	0.000	0.000
177	A	336	ASN	0	0.001	-0.004	70.671	0.111	0.111	0.000	0.000	0.000	0.000
178	A	337	LYS	1	0.893	0.972	73.836	-4.258	-4.258	0.000	0.000	0.000	0.000
179	A	338	THR	0	0.025	0.003	71.957	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	339	THR	0	-0.012	-0.012	65.938	0.016	0.016	0.000	0.000	0.000	0.000
181	A	340	CYS	0	-0.073	-0.005	65.715	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	341	SER	0	0.047	0.006	60.459	0.010	0.010	0.000	0.000	0.000	0.000
183	A	342	ILE	0	-0.038	-0.018	58.075	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	343	THR	0	0.001	0.010	54.839	0.029	0.029	0.000	0.000	0.000	0.000
185	A	344	VAL	0	0.019	-0.001	50.692	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	345	GLU	-1	-0.821	-0.877	49.718	6.230	6.230	0.000	0.000	0.000	0.000
187	A	346	THR	0	-0.011	-0.031	45.591	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	347	ARG	1	0.837	0.922	43.090	-7.016	-7.016	0.000	0.000	0.000	0.000
189	A	348	PRO	0	0.017	0.005	38.964	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	349	SER	0	-0.018	-0.021	41.089	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	350	ALA	0	-0.023	-0.018	39.792	0.207	0.207	0.000	0.000	0.000	0.000
192	A	351	ASP	-1	-0.866	-0.930	38.025	7.981	7.981	0.000	0.000	0.000	0.000
193	A	352	PHE	0	-0.062	-0.021	35.562	0.177	0.177	0.000	0.000	0.000	0.000
194	A	353	THR	0	0.001	-0.008	32.105	0.158	0.158	0.000	0.000	0.000	0.000
195	A	354	PHE	0	-0.025	-0.012	30.466	-0.138	-0.138	0.000	0.000	0.000	0.000
196	A	355	ALA	0	0.035	0.008	28.711	0.175	0.175	0.000	0.000	0.000	0.000
197	A	356	LEU	0	-0.010	0.003	23.920	0.399	0.399	0.000	0.000	0.000	0.000
198	A	357	LEU	0	0.070	0.031	21.825	-0.421	-0.421	0.000	0.000	0.000	0.000
199	A	358	LYS	1	0.814	0.914	25.137	-10.153	-10.153	0.000	0.000	0.000	0.000
200	A	359	PRO	0	0.029	0.020	21.824	0.095	0.095	0.000	0.000	0.000	0.000
201	A	360	PRO	0	0.031	0.010	22.644	-0.535	-0.535	0.000	0.000	0.000	0.000
202	A	361	GLY	0	0.027	0.020	25.479	0.163	0.163	0.000	0.000	0.000	0.000
203	A	362	SER	0	-0.078	-0.043	25.758	-0.166	-0.166	0.000	0.000	0.000	0.000
204	A	363	LEU	0	0.026	0.012	28.219	-0.195	-0.195	0.000	0.000	0.000	0.000
205	A	364	ILE	0	-0.010	-0.003	31.080	0.260	0.260	0.000	0.000	0.000	0.000
206	A	365	LYS	1	0.958	0.968	30.213	-9.801	-9.801	0.000	0.000	0.000	0.000
207	A	366	HIS	0	-0.006	0.010	33.370	-0.106	-0.106	0.000	0.000	0.000	0.000
208	A	367	GLY	0	0.048	0.043	36.518	-0.262	-0.262	0.000	0.000	0.000	0.000
209	A	368	SER	0	-0.062	-0.062	37.104	0.154	0.154	0.000	0.000	0.000	0.000
210	A	369	ILE	0	0.057	0.022	38.673	-0.208	-0.208	0.000	0.000	0.000	0.000
211	A	370	PRO	0	0.014	0.022	41.631	0.045	0.045	0.000	0.000	0.000	0.000
212	A	371	SER	0	-0.030	-0.002	42.246	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	372	ASP	-1	-0.825	-0.880	42.045	7.291	7.291	0.000	0.000	0.000	0.000
214	A	373	LEU	0	0.018	0.016	44.811	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	374	ILE	0	0.008	0.021	47.301	-0.135	-0.135	0.000	0.000	0.000	0.000
216	A	375	PRO	0	-0.012	0.002	49.079	0.077	0.077	0.000	0.000	0.000	0.000
217	A	376	ARG	1	0.993	1.011	45.251	-6.806	-6.806	0.000	0.000	0.000	0.000
218	A	377	ASN	0	-0.017	-0.018	51.064	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	378	SER	0	0.065	0.011	53.808	0.050	0.050	0.000	0.000	0.000	0.000
220	A	379	ALA	0	-0.034	-0.012	55.197	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	380	HIS	0	0.014	0.006	50.961	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	381	TRP	0	-0.049	-0.024	52.678	0.019	0.019	0.000	0.000	0.000	0.000
223	A	382	MET	0	0.041	0.034	51.559	-0.139	-0.139	0.000	0.000	0.000	0.000
224	A	383	GLY	0	0.049	0.022	54.960	0.053	0.053	0.000	0.000	0.000	0.000
225	A	384	ASN	0	0.019	0.020	53.830	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	385	ARG	1	0.767	0.868	55.261	-5.119	-5.119	0.000	0.000	0.000	0.000
227	A	386	TRP	0	-0.022	-0.023	58.728	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	387	TRP	0	0.014	0.011	56.591	0.023	0.023	0.000	0.000	0.000	0.000
229	A	388	SER	0	-0.069	-0.024	57.562	0.001	0.001	0.000	0.000	0.000	0.000
230	A	389	THR	0	0.025	0.013	57.599	0.052	0.052	0.000	0.000	0.000	0.000
231	A	390	ILE	0	-0.024	-0.009	57.261	-0.110	-0.110	0.000	0.000	0.000	0.000
232	A	391	SER	0	-0.055	-0.026	60.332	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	392	GLY	0	0.011	0.000	63.279	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	393	PHE	0	0.018	0.003	59.670	0.106	0.106	0.000	0.000	0.000	0.000
235	A	394	SER	0	0.001	-0.008	64.487	-0.098	-0.098	0.000	0.000	0.000	0.000
236	A	395	VAL	0	0.039	0.037	65.202	0.076	0.076	0.000	0.000	0.000	0.000
237	A	396	GLN	0	-0.040	-0.022	65.824	-0.117	-0.117	0.000	0.000	0.000	0.000
238	A	397	PRO	0	0.005	0.006	66.105	0.060	0.060	0.000	0.000	0.000	0.000
239	A	398	ARG	1	0.798	0.873	64.079	-4.816	-4.816	0.000	0.000	0.000	0.000
240	A	399	VAL	0	-0.043	-0.002	60.540	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	400	PHE	0	0.003	-0.009	60.687	0.026	0.026	0.000	0.000	0.000	0.000
242	A	401	GLN	0	-0.014	-0.021	56.771	-0.117	-0.117	0.000	0.000	0.000	0.000
243	A	402	SER	0	-0.014	-0.012	56.463	0.083	0.083	0.000	0.000	0.000	0.000
244	A	403	ASN	0	0.042	0.057	54.646	0.173	0.173	0.000	0.000	0.000	0.000
245	A	404	ARG	1	0.870	0.962	51.940	-5.727	-5.727	0.000	0.000	0.000	0.000
246	A	405	HIS	0	-0.026	-0.001	52.694	-0.034	-0.034	0.000	0.000	0.000	0.000
247	A	406	PHE	0	0.027	0.007	46.420	0.006	0.006	0.000	0.000	0.000	0.000
248	A	407	ASP	-1	-0.789	-0.889	47.866	6.207	6.207	0.000	0.000	0.000	0.000
249	A	408	PHE	0	-0.020	-0.043	44.968	0.129	0.129	0.000	0.000	0.000	0.000
250	A	409	ASP	-1	-0.883	-0.914	42.931	6.920	6.920	0.000	0.000	0.000	0.000
251	A	410	SER	0	-0.048	-0.031	41.987	0.174	0.174	0.000	0.000	0.000	0.000
252	A	411	THR	0	-0.053	-0.036	44.119	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	412	THR	0	-0.010	-0.017	46.544	-0.105	-0.105	0.000	0.000	0.000	0.000
254	A	413	THR	0	-0.045	-0.029	49.586	0.021	0.021	0.000	0.000	0.000	0.000
255	A	414	GLY	0	-0.041	-0.005	52.131	-0.107	-0.107	0.000	0.000	0.000	0.000
256	A	415	TRP	0	-0.047	-0.054	51.795	0.042	0.042	0.000	0.000	0.000	0.000
257	A	416	SER	0	-0.058	-0.052	50.997	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	417	THR	0	0.026	-0.003	45.926	0.064	0.064	0.000	0.000	0.000	0.000
259	A	418	PRO	0	-0.035	-0.009	45.717	-0.156	-0.156	0.000	0.000	0.000	0.000
260	A	419	TYR	0	-0.063	-0.071	43.215	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	420	TYR	0	-0.057	-0.061	49.695	-0.153	-0.153	0.000	0.000	0.000	0.000
262	A	421	VAL	0	0.016	0.010	48.714	0.064	0.064	0.000	0.000	0.000	0.000
263	A	422	PRO	0	-0.031	-0.024	51.868	-0.099	-0.099	0.000	0.000	0.000	0.000
264	A	423	ILE	0	0.007	0.028	53.475	0.060	0.060	0.000	0.000	0.000	0.000
265	A	424	GLU	-1	-0.817	-0.887	52.001	5.867	5.867	0.000	0.000	0.000	0.000
266	A	425	ILE	0	-0.012	0.001	55.745	0.033	0.033	0.000	0.000	0.000	0.000
267	A	426	LYS	1	0.860	0.922	54.393	-5.544	-5.544	0.000	0.000	0.000	0.000
268	A	427	ILE	0	-0.035	-0.025	60.606	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	428	GLN	0	0.014	0.012	64.278	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	429	GLY	0	0.012	0.019	66.790	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	430	LYS	1	0.852	0.917	69.890	-4.220	-4.220	0.000	0.000	0.000	0.000
272	A	431	VAL	0	0.077	0.033	72.975	-0.058	-0.058	0.000	0.000	0.000	0.000
273	A	432	GLY	0	-0.026	0.002	75.760	-0.055	-0.055	0.000	0.000	0.000	0.000
274	A	433	SER	0	-0.086	-0.046	76.014	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	434	ASN	0	0.051	0.029	77.196	0.062	0.062	0.000	0.000	0.000	0.000
276	A	435	ASN	0	-0.029	-0.029	75.628	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	436	LYS	1	0.826	0.897	74.587	-4.069	-4.069	0.000	0.000	0.000	0.000
278	A	437	TRP	0	-0.013	0.010	71.165	0.069	0.069	0.000	0.000	0.000	0.000
279	A	438	PHE	0	-0.013	-0.012	68.205	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	439	HIS	0	0.003	-0.006	65.662	0.079	0.079	0.000	0.000	0.000	0.000
281	A	440	VAL	0	-0.041	-0.024	59.726	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	441	ILE	0	-0.058	-0.017	59.779	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	442	ASP	-1	-0.856	-0.937	55.666	5.452	5.452	0.000	0.000	0.000	0.000
284	A	443	THR	0	-0.037	-0.053	53.644	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	444	ASP	-1	-0.831	-0.887	50.859	5.756	5.756	0.000	0.000	0.000	0.000
286	A	445	LYS	1	0.789	0.876	47.841	-5.981	-5.981	0.000	0.000	0.000	0.000
287	A	446	ALA	0	0.005	0.000	49.149	-0.108	-0.108	0.000	0.000	0.000	0.000
288	A	447	LEU	0	0.010	0.025	45.502	0.111	0.111	0.000	0.000	0.000	0.000
289	A	448	VAL	0	0.017	0.013	47.832	0.066	0.066	0.000	0.000	0.000	0.000
290	A	449	PRO	0	-0.010	-0.011	49.018	-0.084	-0.084	0.000	0.000	0.000	0.000
291	A	450	GLY	0	0.043	0.016	51.265	-0.095	-0.095	0.000	0.000	0.000	0.000
292	A	451	ILE	0	-0.044	-0.032	53.682	-0.139	-0.139	0.000	0.000	0.000	0.000
293	A	452	PRO	0	0.016	0.013	53.393	0.098	0.098	0.000	0.000	0.000	0.000
294	A	453	ASP	-1	-0.756	-0.863	48.992	6.135	6.135	0.000	0.000	0.000	0.000
295	A	454	GLY	0	-0.022	-0.018	52.325	-0.058	-0.058	0.000	0.000	0.000	0.000
296	A	455	TRP	0	-0.029	-0.015	54.713	-0.086	-0.086	0.000	0.000	0.000	0.000
297	A	456	PRO	0	0.008	0.001	57.850	0.041	0.041	0.000	0.000	0.000	0.000
298	A	457	ASP	-1	-0.742	-0.875	59.074	5.203	5.203	0.000	0.000	0.000	0.000
299	A	458	THR	0	-0.050	0.000	60.846	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	459	THR	0	-0.014	-0.016	64.732	0.041	0.041	0.000	0.000	0.000	0.000
301	A	460	ILE	0	0.013	0.009	67.635	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	461	PRO	0	-0.048	-0.017	71.349	0.025	0.025	0.000	0.000	0.000	0.000
303	A	462	ASP	-1	-0.822	-0.909	73.866	4.035	4.035	0.000	0.000	0.000	0.000
304	A	463	GLU	-1	-0.826	-0.901	75.482	4.063	4.063	0.000	0.000	0.000	0.000
305	A	464	THR	0	-0.077	-0.038	76.772	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	465	LYS	1	0.974	0.991	77.672	-3.677	-3.677	0.000	0.000	0.000	0.000
307	A	466	ALA	0	0.020	0.010	76.357	0.015	0.015	0.000	0.000	0.000	0.000
308	A	467	THR	0	-0.067	-0.036	77.646	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	468	ASN	0	0.050	0.020	78.340	0.066	0.066	0.000	0.000	0.000	0.000
310	A	469	GLY	0	-0.014	-0.016	79.060	-0.062	-0.062	0.000	0.000	0.000	0.000
311	A	470	ASN	0	-0.008	-0.002	78.377	0.092	0.092	0.000	0.000	0.000	0.000
312	A	471	PHE	0	0.036	0.012	73.340	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	472	SER	0	-0.040	-0.017	79.116	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	473	TYR	0	-0.021	-0.024	76.284	0.015	0.015	0.000	0.000	0.000	0.000
315	A	474	GLY	0	0.041	0.024	83.191	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	475	GLU	-1	-0.838	-0.925	85.509	3.614	3.614	0.000	0.000	0.000	0.000
317	A	476	SER	0	-0.006	0.001	85.164	0.015	0.015	0.000	0.000	0.000	0.000
318	A	477	TYR	0	-0.032	-0.027	78.801	0.020	0.020	0.000	0.000	0.000	0.000
319	A	478	ARG	1	0.803	0.906	81.989	-3.706	-3.706	0.000	0.000	0.000	0.000
320	A	479	ALA	0	0.001	-0.003	82.530	0.020	0.020	0.000	0.000	0.000	0.000
321	A	480	GLY	0	0.019	0.003	82.826	-0.059	-0.059	0.000	0.000	0.000	0.000
322	A	481	SER	0	-0.012	-0.005	82.339	0.045	0.045	0.000	0.000	0.000	0.000
323	A	482	THR	0	-0.013	0.003	83.407	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	483	THR	0	-0.003	-0.010	83.965	0.023	0.023	0.000	0.000	0.000	0.000
325	A	484	ILE	0	0.009	0.026	79.830	-0.037	-0.037	0.000	0.000	0.000	0.000
326	A	485	LYS	1	0.826	0.883	83.087	-3.619	-3.619	0.000	0.000	0.000	0.000
327	A	486	PRO	0	0.046	0.016	80.390	0.000	0.000	0.000	0.000	0.000	0.000
328	A	487	ASN	0	-0.051	-0.029	82.102	0.033	0.033	0.000	0.000	0.000	0.000
329	A	488	GLU	-1	-0.798	-0.893	84.418	3.614	3.614	0.000	0.000	0.000	0.000
330	A	489	ASN	0	-0.037	-0.005	77.135	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	490	SER	0	-0.035	-0.019	81.213	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	491	THR	0	-0.003	0.018	76.682	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	492	HIS	0	0.018	0.002	77.919	0.054	0.054	0.000	0.000	0.000	0.000
334	A	493	PHE	0	0.020	0.026	72.877	0.026	0.026	0.000	0.000	0.000	0.000
335	A	494	LYS	1	0.896	0.948	73.151	-3.943	-3.943	0.000	0.000	0.000	0.000
336	A	495	GLY	0	0.032	-0.007	71.168	0.012	0.012	0.000	0.000	0.000	0.000
337	A	496	THR	0	-0.048	-0.028	68.427	0.071	0.071	0.000	0.000	0.000	0.000
338	A	497	TYR	0	-0.003	-0.026	63.795	0.004	0.004	0.000	0.000	0.000	0.000
339	A	498	ILE	0	-0.013	0.023	66.242	0.008	0.008	0.000	0.000	0.000	0.000
340	A	499	CYS	0	-0.028	-0.003	62.747	0.094	0.094	0.000	0.000	0.000	0.000
341	A	500	GLY	0	0.024	0.022	63.911	-0.064	-0.064	0.000	0.000	0.000	0.000
342	A	501	THR	0	-0.027	-0.037	62.075	0.101	0.101	0.000	0.000	0.000	0.000
343	A	502	LEU	0	-0.021	0.006	58.629	-0.073	-0.073	0.000	0.000	0.000	0.000
344	A	503	SER	0	-0.041	-0.046	61.135	0.028	0.028	0.000	0.000	0.000	0.000
345	A	504	THR	0	0.000	0.004	60.946	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	505	VAL	0	0.007	-0.011	63.447	0.005	0.005	0.000	0.000	0.000	0.000
347	A	506	GLU	-1	-0.872	-0.892	60.528	5.030	5.030	0.000	0.000	0.000	0.000
348	A	507	ILE	0	-0.049	-0.034	63.748	-0.082	-0.082	0.000	0.000	0.000	0.000
349	A	508	PRO	0	0.013	0.021	65.224	0.058	0.058	0.000	0.000	0.000	0.000
350	A	509	GLU	-1	-0.920	-0.961	64.549	4.707	4.707	0.000	0.000	0.000	0.000
351	A	510	ASN	0	-0.092	-0.059	66.936	-0.067	-0.067	0.000	0.000	0.000	0.000
352	A	511	ASP	-1	-0.915	-0.955	69.309	4.380	4.380	0.000	0.000	0.000	0.000
353	A	512	GLU	-1	-0.681	-0.824	71.160	4.301	4.301	0.000	0.000	0.000	0.000
354	A	513	GLN	0	-0.013	-0.023	72.634	-0.107	-0.107	0.000	0.000	0.000	0.000
355	A	514	GLN	0	-0.105	-0.071	74.208	-0.066	-0.066	0.000	0.000	0.000	0.000
356	A	515	ILE	0	-0.006	0.007	68.692	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	516	LYS	1	0.828	0.894	69.771	-4.318	-4.318	0.000	0.000	0.000	0.000
358	A	517	THR	0	-0.038	-0.027	70.826	0.007	0.007	0.000	0.000	0.000	0.000
359	A	518	GLU	-1	-0.819	-0.906	71.107	4.206	4.206	0.000	0.000	0.000	0.000
360	A	519	ALA	0	-0.010	-0.010	66.988	0.031	0.031	0.000	0.000	0.000	0.000
361	A	520	GLU	-1	-0.852	-0.896	67.957	4.400	4.400	0.000	0.000	0.000	0.000
362	A	521	LYS	1	0.816	0.913	70.367	-4.226	-4.226	0.000	0.000	0.000	0.000
363	A	522	LYS	1	0.925	0.958	69.186	-4.224	-4.224	0.000	0.000	0.000	0.000
364	A	523	SER	0	0.078	0.049	65.353	0.002	0.002	0.000	0.000	0.000	0.000
365	A	524	GLN	0	-0.073	-0.037	67.635	-0.057	-0.057	0.000	0.000	0.000	0.000
366	A	525	THR	0	-0.021	-0.014	67.283	0.064	0.064	0.000	0.000	0.000	0.000
367	A	526	MET	0	-0.006	0.023	64.140	-0.066	-0.066	0.000	0.000	0.000	0.000
368	A	527	TYR	0	-0.012	-0.009	66.935	0.039	0.039	0.000	0.000	0.000	0.000
369	A	528	VAL	0	0.025	0.018	61.973	-0.037	-0.037	0.000	0.000	0.000	0.000
370	A	529	VAL	0	0.016	-0.021	65.473	-0.026	-0.026	0.000	0.000	0.000	0.000
371	A	530	THR	0	0.044	0.049	62.349	0.042	0.042	0.000	0.000	0.000	0.000
372	A	531	ALA	0	-0.023	-0.009	64.877	-0.051	-0.051	0.000	0.000	0.000	0.000
373	A	532	ASP	-1	-0.783	-0.871	67.445	4.566	4.566	0.000	0.000	0.000	0.000
374	A	533	PHE	0	-0.029	-0.007	69.613	-0.069	-0.069	0.000	0.000	0.000	0.000
375	A	534	LYS	1	0.952	0.983	71.152	-4.143	-4.143	0.000	0.000	0.000	0.000
376	A	535	ASP	-1	-0.870	-0.936	73.969	4.066	4.066	0.000	0.000	0.000	0.000
377	A	536	THR	0	-0.012	-0.017	76.700	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	537	ILE	0	-0.063	-0.024	75.859	-0.034	-0.034	0.000	0.000	0.000	0.000
379	A	538	VAL	0	0.046	0.025	71.871	0.050	0.050	0.000	0.000	0.000	0.000
380	A	539	LYS	1	0.828	0.893	72.830	-4.118	-4.118	0.000	0.000	0.000	0.000
381	A	540	PRO	0	0.019	0.016	70.801	0.066	0.066	0.000	0.000	0.000	0.000
382	A	541	GLN	0	-0.040	-0.038	65.900	0.013	0.013	0.000	0.000	0.000	0.000
383	A	542	HIS	0	0.006	0.017	65.394	0.081	0.081	0.000	0.000	0.000	0.000
384	A	543	LYS	1	0.800	0.891	61.053	-4.978	-4.978	0.000	0.000	0.000	0.000
385	A	544	ILE	0	0.040	0.028	58.354	-0.048	-0.048	0.000	0.000	0.000	0.000
386	A	545	SER	0	0.018	0.009	58.987	0.030	0.030	0.000	0.000	0.000	0.000
387	A	546	PRO	0	0.068	0.029	56.487	-0.065	-0.065	0.000	0.000	0.000	0.000
388	A	547	GLN	0	-0.039	-0.011	59.238	-0.078	-0.078	0.000	0.000	0.000	0.000
389	A	548	LYS	1	0.802	0.880	62.460	-4.739	-4.739	0.000	0.000	0.000	0.000
390	A	549	LEU	0	-0.007	0.025	58.464	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	550	VAL	0	0.005	0.000	63.031	-0.044	-0.044	0.000	0.000	0.000	0.000
392	A	551	VAL	0	0.001	-0.012	64.407	0.045	0.045	0.000	0.000	0.000	0.000
393	A	552	TYR	0	-0.024	-0.004	67.407	-0.065	-0.065	0.000	0.000	0.000	0.000
394	A	553	PHE	0	0.048	0.005	68.594	0.049	0.049	0.000	0.000	0.000	0.000
395	A	554	ASP	-1	-0.838	-0.900	72.023	4.028	4.028	0.000	0.000	0.000	0.000
396	A	555	GLY	0	0.025	0.013	71.554	0.016	0.016	0.000	0.000	0.000	0.000
397	A	556	PRO	0	-0.028	-0.014	69.384	-0.069	-0.069	0.000	0.000	0.000	0.000
398	A	557	GLU	-1	-0.872	-0.936	72.679	3.985	3.985	0.000	0.000	0.000	0.000
399	A	558	LYS	1	0.834	0.930	73.456	-4.097	-4.097	0.000	0.000	0.000	0.000
400	A	559	ASP	-1	-0.878	-0.941	71.150	4.272	4.272	0.000	0.000	0.000	0.000
401	A	560	LEU	0	0.012	0.003	67.798	0.000	0.000	0.000	0.000	0.000	0.000
402	A	561	THR	0	0.042	-0.007	62.588	-0.039	-0.039	0.000	0.000	0.000	0.000
403	A	562	MET	0	-0.027	0.001	63.770	0.029	0.029	0.000	0.000	0.000	0.000
404	A	563	SER	0	0.033	0.011	58.900	0.067	0.067	0.000	0.000	0.000	0.000
405	A	564	ALA	0	-0.041	-0.037	59.849	-0.050	-0.050	0.000	0.000	0.000	0.000
406	A	565	THR	0	0.042	0.023	55.400	0.067	0.067	0.000	0.000	0.000	0.000
407	A	566	LEU	0	-0.006	-0.006	58.164	-0.080	-0.080	0.000	0.000	0.000	0.000
408	A	567	SER	0	0.012	0.003	58.046	0.114	0.114	0.000	0.000	0.000	0.000
409	A	568	PRO	0	0.031	0.004	58.577	-0.102	-0.102	0.000	0.000	0.000	0.000
410	A	569	LEU	0	-0.009	-0.020	61.134	0.050	0.050	0.000	0.000	0.000	0.000
411	A	570	GLY	0	-0.016	-0.017	63.803	-0.033	-0.033	0.000	0.000	0.000	0.000
412	A	571	TYR	0	-0.010	-0.007	66.468	0.016	0.016	0.000	0.000	0.000	0.000
413	A	572	THR	0	-0.011	-0.013	68.682	-0.057	-0.057	0.000	0.000	0.000	0.000
414	A	573	LEU	0	-0.009	0.003	72.168	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	574	VAL	0	0.032	0.036	72.941	-0.053	-0.053	0.000	0.000	0.000	0.000
416	A	575	ASP	-1	-0.782	-0.910	75.180	4.144	4.144	0.000	0.000	0.000	0.000
417	A	576	GLU	-1	-0.872	-0.938	75.320	4.104	4.104	0.000	0.000	0.000	0.000
418	A	577	GLN	0	-0.054	-0.016	72.354	0.082	0.082	0.000	0.000	0.000	0.000
419	A	578	PRO	0	0.000	0.015	68.239	0.023	0.023	0.000	0.000	0.000	0.000
420	A	579	VAL	0	0.026	-0.002	65.373	0.010	0.010	0.000	0.000	0.000	0.000
421	A	580	GLY	0	0.054	0.020	64.666	0.081	0.081	0.000	0.000	0.000	0.000
422	A	581	SER	0	-0.032	-0.014	65.522	0.029	0.029	0.000	0.000	0.000	0.000
423	A	582	VAL	0	0.013	0.014	68.155	-0.036	-0.036	0.000	0.000	0.000	0.000
424	A	583	SER	0	0.016	0.023	65.679	0.043	0.043	0.000	0.000	0.000	0.000
425	A	584	SER	0	-0.011	-0.010	66.501	0.060	0.060	0.000	0.000	0.000	0.000
426	A	585	ARG	1	0.879	0.943	68.536	-4.376	-4.376	0.000	0.000	0.000	0.000
427	A	586	VAL	0	-0.025	-0.006	62.214	0.024	0.024	0.000	0.000	0.000	0.000
428	A	587	VAL	0	-0.011	-0.010	60.424	-0.029	-0.029	0.000	0.000	0.000	0.000
429	A	588	ARG	1	0.911	0.956	60.377	-4.684	-4.684	0.000	0.000	0.000	0.000
430	A	589	ILE	0	0.019	0.017	54.795	-0.054	-0.054	0.000	0.000	0.000	0.000
431	A	590	ALA	0	0.001	0.013	56.053	-0.035	-0.035	0.000	0.000	0.000	0.000
432	A	591	THR	0	0.035	0.003	55.606	-0.099	-0.099	0.000	0.000	0.000	0.000
433	A	592	LEU	0	-0.039	-0.030	58.286	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	593	PRO	0	0.056	0.046	54.907	-0.062	-0.062	0.000	0.000	0.000	0.000
435	A	594	GLU	-1	-0.830	-0.923	57.378	4.887	4.887	0.000	0.000	0.000	0.000
436	A	595	ALA	0	0.030	0.037	58.657	0.073	0.073	0.000	0.000	0.000	0.000
437	A	596	PHE	0	0.037	0.001	60.555	-0.113	-0.113	0.000	0.000	0.000	0.000
438	A	597	THR	0	0.011	-0.007	62.721	0.073	0.073	0.000	0.000	0.000	0.000
439	A	598	GLN	0	-0.015	0.006	58.563	0.016	0.016	0.000	0.000	0.000	0.000
440	A	599	GLY	0	0.016	0.003	62.999	0.045	0.045	0.000	0.000	0.000	0.000
441	A	600	GLY	0	-0.006	-0.005	63.965	-0.093	-0.093	0.000	0.000	0.000	0.000
442	A	601	ASN	0	-0.019	-0.005	60.088	-0.063	-0.063	0.000	0.000	0.000	0.000
443	A	602	TYR	0	0.032	0.015	63.132	-0.046	-0.046	0.000	0.000	0.000	0.000
444	A	603	PRO	0	0.020	0.028	61.167	0.061	0.061	0.000	0.000	0.000	0.000
445	A	604	ILE	0	-0.014	-0.010	59.066	-0.098	-0.098	0.000	0.000	0.000	0.000
446	A	605	PHE	0	0.005	0.009	60.668	0.080	0.080	0.000	0.000	0.000	0.000
447	A	606	TYR	0	0.017	-0.015	55.822	-0.071	-0.071	0.000	0.000	0.000	0.000
448	A	607	VAL	0	-0.044	-0.019	61.037	-0.015	-0.015	0.000	0.000	0.000	0.000
449	A	608	ASN	0	0.011	0.011	59.264	0.020	0.020	0.000	0.000	0.000	0.000
450	A	609	LYS	1	0.881	0.936	63.525	-4.858	-4.858	0.000	0.000	0.000	0.000
451	A	610	ILE	0	0.016	0.018	63.749	0.067	0.067	0.000	0.000	0.000	0.000
452	A	611	LYS	1	0.865	0.926	66.365	-4.662	-4.662	0.000	0.000	0.000	0.000
453	A	612	VAL	0	-0.001	0.008	68.814	0.021	0.021	0.000	0.000	0.000	0.000
454	A	613	GLY	0	-0.005	-0.001	71.951	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	614	TYR	0	-0.017	-0.003	72.748	-0.032	-0.032	0.000	0.000	0.000	0.000
456	A	615	PHE	0	-0.017	-0.013	75.650	-0.043	-0.043	0.000	0.000	0.000	0.000
457	A	616	ASP	-1	-0.790	-0.878	75.969	4.177	4.177	0.000	0.000	0.000	0.000
458	A	617	ARG	1	0.911	0.933	72.479	-4.265	-4.265	0.000	0.000	0.000	0.000
459	A	618	ALA	0	0.007	0.016	72.101	0.065	0.065	0.000	0.000	0.000	0.000
460	A	619	THR	0	-0.026	-0.028	68.349	0.068	0.068	0.000	0.000	0.000	0.000
461	A	620	THR	0	0.020	0.021	69.651	-0.054	-0.054	0.000	0.000	0.000	0.000
462	A	621	ASN	0	0.039	0.016	68.056	0.122	0.122	0.000	0.000	0.000	0.000
463	A	622	CYS	0	-0.044	-0.012	63.486	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	623	TYR	0	0.037	0.033	63.665	0.030	0.030	0.000	0.000	0.000	0.000
465	A	624	ASN	0	0.015	0.002	58.075	0.074	0.074	0.000	0.000	0.000	0.000
466	A	625	SER	0	0.009	-0.010	55.986	-0.033	-0.033	0.000	0.000	0.000	0.000
467	A	626	GLN	0	-0.031	-0.005	50.955	0.056	0.056	0.000	0.000	0.000	0.000
468	A	627	ILE	0	-0.010	0.005	52.274	-0.066	-0.066	0.000	0.000	0.000	0.000
469	A	628	LEU	0	-0.030	-0.018	50.444	0.074	0.074	0.000	0.000	0.000	0.000
470	A	629	MET	0	0.055	0.045	46.365	0.177	0.177	0.000	0.000	0.000	0.000
471	A	630	THR	0	0.003	-0.014	47.470	0.094	0.094	0.000	0.000	0.000	0.000
472	A	631	SER	0	-0.025	-0.027	48.046	0.056	0.056	0.000	0.000	0.000	0.000
473	A	632	GLN	0	-0.045	-0.024	44.940	-0.048	-0.048	0.000	0.000	0.000	0.000
474	A	633	ARG	1	0.840	0.886	42.395	-7.062	-7.062	0.000	0.000	0.000	0.000
475	A	634	LEU	0	-0.002	-0.002	42.966	0.159	0.159	0.000	0.000	0.000	0.000
476	A	635	ALA	0	-0.009	0.018	43.839	0.079	0.079	0.000	0.000	0.000	0.000
477	A	636	GLU	-1	-0.860	-0.905	40.281	7.304	7.304	0.000	0.000	0.000	0.000
478	A	637	GLY	0	-0.016	0.007	38.641	0.235	0.235	0.000	0.000	0.000	0.000
479	A	638	ASN	0	-0.004	-0.007	35.664	-0.067	-0.067	0.000	0.000	0.000	0.000
480	A	639	TYR	0	-0.064	-0.041	38.557	0.152	0.152	0.000	0.000	0.000	0.000
481	A	640	ASN	0	-0.029	-0.021	40.224	-0.092	-0.092	0.000	0.000	0.000	0.000
482	A	641	LEU	0	0.020	0.007	42.884	-0.070	-0.070	0.000	0.000	0.000	0.000
483	A	642	PRO	0	-0.018	-0.001	45.814	0.010	0.010	0.000	0.000	0.000	0.000
484	A	643	PRO	0	0.027	0.011	47.513	-0.079	-0.079	0.000	0.000	0.000	0.000
485	A	644	ASP	-1	-0.914	-0.945	50.278	5.720	5.720	0.000	0.000	0.000	0.000
486	A	645	SER	0	-0.098	-0.056	50.254	-0.048	-0.048	0.000	0.000	0.000	0.000
487	A	646	LEU	0	0.015	0.013	51.656	-0.020	-0.020	0.000	0.000	0.000	0.000
488	A	647	ALA	0	0.021	0.018	48.460	0.040	0.040	0.000	0.000	0.000	0.000
489	A	648	VAL	0	-0.032	-0.014	50.228	-0.099	-0.099	0.000	0.000	0.000	0.000
490	A	649	TYR	0	-0.019	-0.037	47.266	0.128	0.128	0.000	0.000	0.000	0.000
491	A	650	ARG	1	0.838	0.903	53.191	-5.578	-5.578	0.000	0.000	0.000	0.000
492	A	651	ILE	0	-0.010	0.000	55.189	0.041	0.041	0.000	0.000	0.000	0.000
493	A	652	THR	0	-0.012	-0.013	57.661	-0.103	-0.103	0.000	0.000	0.000	0.000
494	A	653	ASP	-1	-0.715	-0.869	59.752	4.932	4.932	0.000	0.000	0.000	0.000
495	A	654	SER	0	-0.061	-0.044	62.007	0.006	0.006	0.000	0.000	0.000	0.000
496	A	655	SER	0	-0.036	0.007	63.287	-0.055	-0.055	0.000	0.000	0.000	0.000
497	A	656	SER	0	-0.054	-0.050	64.946	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	657	GLN	0	-0.052	-0.015	65.065	-0.076	-0.076	0.000	0.000	0.000	0.000
499	A	658	TRP	0	0.006	0.003	60.283	0.094	0.094	0.000	0.000	0.000	0.000
500	A	659	PHE	0	-0.010	-0.029	60.553	-0.091	-0.091	0.000	0.000	0.000	0.000
501	A	660	ASP	-1	-0.799	-0.881	56.744	5.627	5.627	0.000	0.000	0.000	0.000
502	A	661	ILE	0	-0.025	-0.012	55.807	-0.082	-0.082	0.000	0.000	0.000	0.000
503	A	662	GLY	0	0.025	0.001	54.377	0.115	0.115	0.000	0.000	0.000	0.000
504	A	663	ILE	0	-0.026	-0.012	50.411	-0.088	-0.088	0.000	0.000	0.000	0.000
505	A	664	ASN	0	-0.013	-0.041	51.869	0.097	0.097	0.000	0.000	0.000	0.000
506	A	665	HIS	0	0.023	0.010	47.071	0.140	0.140	0.000	0.000	0.000	0.000
507	A	666	ASP	-1	-0.825	-0.896	50.133	5.843	5.843	0.000	0.000	0.000	0.000
508	A	667	GLY	0	0.036	0.038	51.379	-0.031	-0.031	0.000	0.000	0.000	0.000
509	A	668	PHE	0	-0.032	-0.015	52.151	-0.060	-0.060	0.000	0.000	0.000	0.000
510	A	669	SER	0	0.007	0.011	54.831	0.109	0.109	0.000	0.000	0.000	0.000
511	A	670	TYR	0	-0.031	-0.023	56.903	-0.090	-0.090	0.000	0.000	0.000	0.000
512	A	671	VAL	0	0.069	0.022	58.872	0.072	0.072	0.000	0.000	0.000	0.000
513	A	672	GLY	0	0.033	0.043	61.577	-0.057	-0.057	0.000	0.000	0.000	0.000
514	A	673	LEU	0	-0.067	-0.055	63.738	-0.076	-0.076	0.000	0.000	0.000	0.000
515	A	674	SER	0	-0.002	-0.021	66.809	0.032	0.032	0.000	0.000	0.000	0.000
516	A	675	ASP	-1	-0.907	-0.947	69.560	4.432	4.432	0.000	0.000	0.000	0.000
517	A	676	LEU	0	-0.040	-0.026	63.975	0.041	0.041	0.000	0.000	0.000	0.000
518	A	677	PRO	0	-0.020	0.005	67.822	-0.037	-0.037	0.000	0.000	0.000	0.000
519	A	678	ASN	0	-0.013	-0.019	68.118	0.039	0.039	0.000	0.000	0.000	0.000
520	A	679	ASP	-1	-0.815	-0.885	69.902	4.406	4.406	0.000	0.000	0.000	0.000
521	A	680	LEU	0	-0.040	-0.016	64.528	0.010	0.010	0.000	0.000	0.000	0.000
522	A	681	SER	0	-0.020	-0.009	65.159	-0.010	-0.010	0.000	0.000	0.000	0.000
523	A	682	PHE	0	0.091	0.021	61.064	0.067	0.067	0.000	0.000	0.000	0.000
524	A	683	PRO	0	-0.012	0.016	60.766	0.070	0.070	0.000	0.000	0.000	0.000
525	A	684	LEU	0	-0.026	0.011	59.046	0.033	0.033	0.000	0.000	0.000	0.000
526	A	685	THR	0	-0.020	-0.008	55.131	0.105	0.105	0.000	0.000	0.000	0.000
527	A	686	SER	0	-0.013	-0.010	52.570	-0.040	-0.040	0.000	0.000	0.000	0.000
528	A	687	THR	0	0.011	-0.001	50.584	0.111	0.111	0.000	0.000	0.000	0.000
529	A	688	PHE	0	0.037	0.035	45.360	-0.079	-0.079	0.000	0.000	0.000	0.000
530	A	689	MET	0	-0.032	-0.014	49.502	0.046	0.046	0.000	0.000	0.000	0.000
531	A	690	GLY	0	0.027	0.011	47.956	0.073	0.073	0.000	0.000	0.000	0.000
532	A	691	VAL	0	-0.025	-0.003	46.433	-0.052	-0.052	0.000	0.000	0.000	0.000
533	A	692	GLN	0	0.001	0.005	49.379	-0.085	-0.085	0.000	0.000	0.000	0.000
534	A	693	LEU	0	0.028	0.003	52.069	-0.007	-0.007	0.000	0.000	0.000	0.000
535	A	694	ALA	0	0.027	0.006	54.487	-0.097	-0.097	0.000	0.000	0.000	0.000
536	A	695	ARG	1	0.903	0.950	56.686	-5.462	-5.462	0.000	0.000	0.000	0.000
537	A	696	VAL	0	-0.023	-0.002	57.425	-0.115	-0.115	0.000	0.000	0.000	0.000
538	A	697	LYS	1	0.850	0.951	59.682	-4.760	-4.760	0.000	0.000	0.000	0.000
539	A	698	LEU	0	0.002	0.002	56.629	0.018	0.018	0.000	0.000	0.000	0.000
540	A	699	ALA	0	0.049	0.023	59.869	-0.104	-0.104	0.000	0.000	0.000	0.000
541	A	700	SER	0	-0.045	-0.042	61.424	0.012	0.012	0.000	0.000	0.000	0.000
542	A	701	LYS	1	0.853	0.940	63.731	-4.794	-4.794	0.000	0.000	0.000	0.000
543	A	702	VAL	0	-0.012	-0.012	65.652	0.038	0.038	0.000	0.000	0.000	0.000
544	A	703	LYS	1	0.838	0.907	68.173	-4.389	-4.389	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:160:GLU)