FMO DATABASE

FMODB ID: 2J6VR

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	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	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10315142.28411
FMO2-HF: Nuclear repulsion	10104906.773596
FMO2-HF: Total energy	-210235.510514
FMO2-MP2: Total energy	-210854.500039

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.
60.307	65.484	0.709	-2.706	-3.18	0.015

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 : -0.950 / q_NPA : -0.980

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	-0.013	0.000	3.310	8.262	11.469	0.085	-1.543	-1.749	0.001
4	A	163	THR	0	-0.029	-0.023	5.087	-4.107	-4.031	-0.001	-0.004	-0.071	0.000
5	A	164	GLU	-1	-0.895	-0.956	8.573	23.445	23.445	0.000	0.000	0.000	0.000
6	A	165	GLU	-1	-0.963	-0.980	11.153	19.075	19.075	0.000	0.000	0.000	0.000
7	A	166	GLN	0	-0.078	-0.005	2.707	-14.615	-12.721	0.625	-1.159	-1.360	0.014
8	A	167	GLY	0	0.070	0.018	7.264	-1.062	-1.062	0.000	0.000	0.000	0.000
9	A	168	THR	0	-0.074	-0.032	8.010	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	169	VAL	0	0.025	0.018	9.440	-1.862	-1.862	0.000	0.000	0.000	0.000
11	A	170	VAL	0	-0.022	-0.011	13.103	-0.192	-0.192	0.000	0.000	0.000	0.000
12	A	171	GLN	0	0.021	0.020	15.776	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	172	GLN	0	-0.025	-0.038	19.379	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	173	GLN	0	-0.006	-0.009	22.508	-0.424	-0.424	0.000	0.000	0.000	0.000
15	A	174	PRO	0	-0.016	0.012	25.806	-0.316	-0.316	0.000	0.000	0.000	0.000
16	A	175	ALA	0	0.051	0.009	24.742	0.282	0.282	0.000	0.000	0.000	0.000
17	A	176	PRO	0	-0.018	0.006	26.765	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	177	ALA	0	0.030	0.010	27.252	0.397	0.397	0.000	0.000	0.000	0.000
19	A	178	PRO	0	0.040	0.017	24.224	-0.384	-0.384	0.000	0.000	0.000	0.000
20	A	179	THR	0	0.050	0.011	27.386	-0.157	-0.157	0.000	0.000	0.000	0.000
21	A	180	ALA	0	0.029	0.017	29.121	-0.295	-0.295	0.000	0.000	0.000	0.000
22	A	181	LEU	0	0.008	-0.003	29.971	-0.315	-0.315	0.000	0.000	0.000	0.000
23	A	182	ALA	0	0.044	0.028	29.578	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	183	THR	0	-0.032	-0.019	31.732	-0.236	-0.236	0.000	0.000	0.000	0.000
25	A	184	LEU	0	0.000	0.000	34.649	-0.272	-0.272	0.000	0.000	0.000	0.000
26	A	185	ALA	0	0.018	0.025	34.101	-0.234	-0.234	0.000	0.000	0.000	0.000
27	A	186	THR	0	-0.006	-0.009	33.807	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	187	ALA	0	-0.010	0.008	36.689	-0.206	-0.206	0.000	0.000	0.000	0.000
29	A	188	SER	0	-0.041	-0.024	39.483	-0.241	-0.241	0.000	0.000	0.000	0.000
30	A	189	THR	0	-0.105	-0.046	37.115	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	190	GLY	0	0.023	0.013	39.561	-0.151	-0.151	0.000	0.000	0.000	0.000
32	A	191	LYS	1	0.752	0.868	33.095	-9.319	-9.319	0.000	0.000	0.000	0.000
33	A	192	SER	0	-0.011	-0.008	36.805	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	193	VAL	0	-0.011	-0.001	35.359	0.195	0.195	0.000	0.000	0.000	0.000
35	A	194	GLU	-1	-0.846	-0.933	29.705	9.956	9.956	0.000	0.000	0.000	0.000
36	A	195	GLN	0	0.008	0.007	32.043	0.247	0.247	0.000	0.000	0.000	0.000
37	A	196	GLU	-1	-0.775	-0.889	35.053	8.532	8.532	0.000	0.000	0.000	0.000
38	A	197	TRP	0	-0.016	0.004	32.974	-0.263	-0.263	0.000	0.000	0.000	0.000
39	A	198	MET	0	-0.024	-0.019	36.958	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	199	THR	0	-0.088	-0.049	40.271	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	200	PHE	0	-0.025	-0.011	41.869	-0.186	-0.186	0.000	0.000	0.000	0.000
42	A	201	PHE	0	-0.025	-0.013	45.137	0.087	0.087	0.000	0.000	0.000	0.000
43	A	202	SER	0	0.013	0.005	44.889	0.012	0.012	0.000	0.000	0.000	0.000
44	A	203	TYR	0	-0.017	-0.022	47.272	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	204	HIS	0	-0.011	-0.005	47.494	0.143	0.143	0.000	0.000	0.000	0.000
46	A	205	THR	0	0.015	0.006	49.404	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	206	SER	0	-0.021	-0.019	52.490	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	207	ILE	0	-0.008	0.022	56.278	0.010	0.010	0.000	0.000	0.000	0.000
49	A	208	ASN	0	0.002	-0.011	58.853	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	209	TRP	0	0.035	0.015	62.574	0.030	0.030	0.000	0.000	0.000	0.000
51	A	210	SER	0	0.002	-0.012	65.278	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	211	THR	0	-0.025	-0.009	68.729	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	212	VAL	0	-0.030	-0.022	70.215	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	213	GLU	-1	-0.850	-0.915	65.774	4.840	4.840	0.000	0.000	0.000	0.000
55	A	214	SER	0	0.025	0.005	69.579	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	215	GLN	0	-0.069	-0.044	69.133	0.042	0.042	0.000	0.000	0.000	0.000
57	A	216	GLY	0	0.008	-0.006	66.640	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	217	LYS	1	0.899	0.957	65.174	-4.547	-4.547	0.000	0.000	0.000	0.000
59	A	218	ILE	0	-0.050	-0.034	58.583	0.031	0.031	0.000	0.000	0.000	0.000
60	A	219	LEU	0	-0.006	0.007	60.838	0.008	0.008	0.000	0.000	0.000	0.000
61	A	220	TYR	0	-0.022	-0.048	50.782	0.049	0.049	0.000	0.000	0.000	0.000
62	A	221	SER	0	0.027	0.011	54.093	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	222	GLN	0	0.009	0.048	48.691	0.028	0.028	0.000	0.000	0.000	0.000
64	A	223	ALA	0	0.013	0.000	47.341	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	224	LEU	0	-0.020	-0.004	43.329	0.063	0.063	0.000	0.000	0.000	0.000
66	A	225	ASN	0	0.084	0.064	40.501	0.166	0.166	0.000	0.000	0.000	0.000
67	A	226	PRO	0	0.054	0.028	37.335	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	227	SER	0	0.001	-0.023	40.127	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	228	ILE	0	-0.053	-0.013	42.109	-0.114	-0.114	0.000	0.000	0.000	0.000
70	A	229	ASN	0	0.017	0.006	41.553	0.047	0.047	0.000	0.000	0.000	0.000
71	A	230	PRO	0	0.037	0.020	41.437	0.172	0.172	0.000	0.000	0.000	0.000
72	A	231	TYR	0	0.030	0.011	38.384	0.198	0.198	0.000	0.000	0.000	0.000
73	A	232	LEU	0	-0.036	-0.002	37.159	0.273	0.273	0.000	0.000	0.000	0.000
74	A	233	ASP	-1	-0.821	-0.898	36.654	8.145	8.145	0.000	0.000	0.000	0.000
75	A	234	HIS	0	-0.006	0.000	34.130	0.064	0.064	0.000	0.000	0.000	0.000
76	A	235	ILE	0	0.048	0.019	31.412	0.249	0.249	0.000	0.000	0.000	0.000
77	A	236	ALA	0	0.011	0.012	31.966	0.345	0.345	0.000	0.000	0.000	0.000
78	A	237	LYS	1	0.754	0.864	32.628	-8.169	-8.169	0.000	0.000	0.000	0.000
79	A	238	LEU	0	-0.014	-0.009	27.542	0.239	0.239	0.000	0.000	0.000	0.000
80	A	239	TYR	0	-0.005	0.007	27.016	0.340	0.340	0.000	0.000	0.000	0.000
81	A	240	SER	0	-0.041	-0.031	27.751	-0.258	-0.258	0.000	0.000	0.000	0.000
82	A	241	THR	0	-0.039	-0.033	29.676	-0.236	-0.236	0.000	0.000	0.000	0.000
83	A	242	TRP	0	0.040	0.034	32.026	0.179	0.179	0.000	0.000	0.000	0.000
84	A	243	SER	0	-0.008	-0.009	34.701	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	244	GLY	0	0.037	0.040	37.066	0.139	0.139	0.000	0.000	0.000	0.000
86	A	245	GLY	0	0.016	-0.008	39.601	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	246	ILE	0	-0.036	-0.028	41.586	0.149	0.149	0.000	0.000	0.000	0.000
88	A	247	ASP	-1	-0.758	-0.826	44.413	6.788	6.788	0.000	0.000	0.000	0.000
89	A	248	VAL	0	0.001	-0.013	47.242	0.045	0.045	0.000	0.000	0.000	0.000
90	A	249	ARG	1	0.841	0.897	50.299	-6.134	-6.134	0.000	0.000	0.000	0.000
91	A	250	PHE	0	-0.015	-0.002	52.989	0.010	0.010	0.000	0.000	0.000	0.000
92	A	251	THR	0	0.029	-0.001	55.886	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	252	VAL	0	-0.008	0.006	59.113	0.014	0.014	0.000	0.000	0.000	0.000
94	A	253	SER	0	0.010	0.006	62.191	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	254	GLY	0	0.016	-0.001	63.973	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	255	SER	0	0.014	0.014	67.586	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	256	GLY	0	0.018	0.008	70.967	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	257	VAL	0	-0.055	-0.033	72.805	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	258	PHE	0	-0.029	-0.014	69.651	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	259	GLY	0	0.066	0.027	72.849	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	260	GLY	0	0.053	0.039	70.623	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	261	LYS	1	0.887	0.956	67.680	-4.672	-4.672	0.000	0.000	0.000	0.000
103	A	262	LEU	0	0.026	0.027	61.575	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	263	ALA	0	-0.008	-0.018	62.585	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	264	ALA	0	0.016	0.019	56.982	0.028	0.028	0.000	0.000	0.000	0.000
106	A	265	LEU	0	-0.002	-0.009	57.139	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	266	LEU	0	0.035	0.019	51.582	0.060	0.060	0.000	0.000	0.000	0.000
108	A	267	VAL	0	0.021	0.015	53.169	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	268	PRO	0	0.005	0.007	50.615	0.129	0.129	0.000	0.000	0.000	0.000
110	A	269	PRO	0	0.020	0.008	46.672	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	270	GLY	0	-0.028	-0.016	49.395	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	271	VAL	0	-0.042	-0.015	51.065	-0.145	-0.145	0.000	0.000	0.000	0.000
113	A	272	GLU	-1	-0.809	-0.904	53.555	5.994	5.994	0.000	0.000	0.000	0.000
114	A	273	PRO	0	-0.039	-0.023	54.919	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	274	ILE	0	0.038	0.001	58.110	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	275	GLU	-1	-0.844	-0.909	61.691	4.979	4.979	0.000	0.000	0.000	0.000
117	A	276	SER	0	-0.002	-0.002	64.119	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	277	VAL	0	0.072	0.016	65.569	0.070	0.070	0.000	0.000	0.000	0.000
119	A	278	SER	0	0.008	0.008	66.548	0.052	0.052	0.000	0.000	0.000	0.000
120	A	279	MET	0	-0.020	0.015	58.729	0.058	0.058	0.000	0.000	0.000	0.000
121	A	280	LEU	0	0.003	-0.006	62.498	0.074	0.074	0.000	0.000	0.000	0.000
122	A	281	GLN	0	-0.120	-0.040	64.773	0.004	0.004	0.000	0.000	0.000	0.000
123	A	282	TYR	0	0.005	-0.023	55.179	0.020	0.020	0.000	0.000	0.000	0.000
124	A	283	PRO	0	-0.007	0.016	58.065	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	284	HIS	1	0.850	0.912	59.194	-5.001	-5.001	0.000	0.000	0.000	0.000
126	A	285	VAL	0	-0.001	0.012	56.993	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	286	LEU	0	-0.016	-0.014	60.354	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	287	PHE	0	0.003	0.002	59.968	0.028	0.028	0.000	0.000	0.000	0.000
129	A	288	ASP	-1	-0.827	-0.888	63.857	4.538	4.538	0.000	0.000	0.000	0.000
130	A	289	ALA	0	0.050	0.020	66.225	0.053	0.053	0.000	0.000	0.000	0.000
131	A	290	ARG	1	0.801	0.869	67.756	-4.437	-4.437	0.000	0.000	0.000	0.000
132	A	291	GLN	0	-0.051	-0.014	63.310	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	292	THR	0	0.003	0.000	63.500	0.002	0.002	0.000	0.000	0.000	0.000
134	A	293	GLU	-1	-0.921	-0.958	59.551	5.433	5.433	0.000	0.000	0.000	0.000
135	A	294	PRO	0	-0.035	-0.002	56.709	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	295	VAL	0	0.008	-0.001	57.263	0.014	0.014	0.000	0.000	0.000	0.000
137	A	296	ILE	0	-0.014	-0.025	51.510	0.079	0.079	0.000	0.000	0.000	0.000
138	A	297	PHE	0	-0.034	-0.005	52.286	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	298	THR	0	-0.002	-0.029	46.496	0.037	0.037	0.000	0.000	0.000	0.000
140	A	299	ILE	0	-0.030	0.004	47.367	-0.125	-0.125	0.000	0.000	0.000	0.000
141	A	300	PRO	0	0.016	0.009	46.191	0.170	0.170	0.000	0.000	0.000	0.000
142	A	301	ASP	-1	-0.685	-0.816	40.674	7.701	7.701	0.000	0.000	0.000	0.000
143	A	302	ILE	0	-0.032	-0.003	43.601	0.077	0.077	0.000	0.000	0.000	0.000
144	A	303	ARG	1	0.841	0.892	37.067	-8.223	-8.223	0.000	0.000	0.000	0.000
145	A	304	LYS	1	0.912	0.960	43.068	-6.881	-6.881	0.000	0.000	0.000	0.000
146	A	305	THR	0	0.008	0.016	37.662	0.011	0.011	0.000	0.000	0.000	0.000
147	A	306	LEU	0	0.047	0.016	33.799	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	307	PHE	0	-0.038	-0.023	30.918	0.083	0.083	0.000	0.000	0.000	0.000
149	A	308	HIS	1	0.769	0.857	35.858	-7.932	-7.932	0.000	0.000	0.000	0.000
150	A	309	SER	0	-0.015	-0.019	34.086	0.236	0.236	0.000	0.000	0.000	0.000
151	A	310	MET	0	-0.046	-0.037	32.915	-0.281	-0.281	0.000	0.000	0.000	0.000
152	A	311	ASP	-1	-0.839	-0.900	35.779	8.278	8.278	0.000	0.000	0.000	0.000
153	A	312	GLU	-1	-0.811	-0.876	38.261	7.807	7.807	0.000	0.000	0.000	0.000
154	A	313	THR	0	0.010	-0.013	40.602	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	314	ASP	-1	-0.900	-0.935	44.006	6.541	6.541	0.000	0.000	0.000	0.000
156	A	315	THR	0	-0.029	-0.039	42.579	0.051	0.051	0.000	0.000	0.000	0.000
157	A	316	THR	0	-0.046	-0.044	45.725	-0.144	-0.144	0.000	0.000	0.000	0.000
158	A	317	LYS	1	0.871	0.938	48.000	-6.055	-6.055	0.000	0.000	0.000	0.000
159	A	318	LEU	0	-0.003	0.018	50.649	-0.095	-0.095	0.000	0.000	0.000	0.000
160	A	319	VAL	0	-0.023	-0.019	52.664	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	320	ILE	0	-0.006	-0.008	55.717	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	321	MET	0	-0.027	-0.001	58.777	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	322	VAL	0	0.026	0.019	62.200	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	323	TYR	0	-0.025	-0.012	65.676	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	324	ASN	0	-0.036	-0.030	67.563	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	325	GLU	-1	-0.786	-0.904	70.125	4.475	4.475	0.000	0.000	0.000	0.000
167	A	326	LEU	0	-0.028	0.000	68.552	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	327	ILE	0	-0.033	-0.030	71.381	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	328	ASN	0	0.042	-0.022	74.384	0.037	0.037	0.000	0.000	0.000	0.000
170	A	329	PRO	0	-0.025	0.001	76.585	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	330	TYR	0	-0.028	-0.013	78.885	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	331	GLU	-1	-0.961	-0.985	79.233	3.871	3.871	0.000	0.000	0.000	0.000
173	A	332	ASN	0	0.007	-0.002	80.962	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	333	GLY	0	-0.040	-0.001	77.960	0.002	0.002	0.000	0.000	0.000	0.000
175	A	334	VAL	0	0.017	0.004	78.443	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	335	GLU	-1	-0.896	-0.946	74.869	4.204	4.204	0.000	0.000	0.000	0.000
177	A	336	ASN	0	-0.028	-0.029	71.285	0.097	0.097	0.000	0.000	0.000	0.000
178	A	337	LYS	1	0.886	0.963	74.579	-4.221	-4.221	0.000	0.000	0.000	0.000
179	A	338	THR	0	-0.007	-0.009	72.157	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	339	THR	0	0.026	-0.010	66.217	0.022	0.022	0.000	0.000	0.000	0.000
181	A	340	CYS	0	-0.074	0.001	66.078	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	341	SER	0	0.042	0.016	60.621	0.022	0.022	0.000	0.000	0.000	0.000
183	A	342	ILE	0	0.011	0.016	58.367	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	343	THR	0	-0.030	-0.003	55.399	0.050	0.050	0.000	0.000	0.000	0.000
185	A	344	VAL	0	0.035	-0.001	51.486	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	345	GLU	-1	-0.829	-0.880	50.249	6.178	6.178	0.000	0.000	0.000	0.000
187	A	346	THR	0	-0.001	-0.015	46.022	0.031	0.031	0.000	0.000	0.000	0.000
188	A	347	ARG	1	0.848	0.925	43.898	-6.848	-6.848	0.000	0.000	0.000	0.000
189	A	348	PRO	0	0.001	0.010	39.744	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	349	SER	0	-0.003	-0.017	41.837	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	350	ALA	0	-0.037	-0.022	39.914	0.191	0.191	0.000	0.000	0.000	0.000
192	A	351	ASP	-1	-0.859	-0.939	38.174	7.925	7.925	0.000	0.000	0.000	0.000
193	A	352	PHE	0	-0.047	-0.003	36.246	0.202	0.202	0.000	0.000	0.000	0.000
194	A	353	THR	0	-0.015	-0.024	32.585	0.146	0.146	0.000	0.000	0.000	0.000
195	A	354	PHE	0	-0.051	-0.025	31.023	-0.115	-0.115	0.000	0.000	0.000	0.000
196	A	355	ALA	0	0.020	-0.007	29.323	0.248	0.248	0.000	0.000	0.000	0.000
197	A	356	LEU	0	0.007	0.014	24.563	0.307	0.307	0.000	0.000	0.000	0.000
198	A	357	LEU	0	0.039	0.019	22.352	-0.415	-0.415	0.000	0.000	0.000	0.000
199	A	358	LYS	1	0.850	0.921	24.911	-9.839	-9.839	0.000	0.000	0.000	0.000
200	A	359	PRO	0	0.008	0.013	22.015	0.004	0.004	0.000	0.000	0.000	0.000
201	A	360	PRO	0	0.024	-0.007	23.084	-0.487	-0.487	0.000	0.000	0.000	0.000
202	A	361	GLY	0	0.014	0.014	25.950	0.141	0.141	0.000	0.000	0.000	0.000
203	A	362	SER	0	-0.041	-0.010	26.230	-0.089	-0.089	0.000	0.000	0.000	0.000
204	A	363	LEU	0	0.000	-0.001	28.791	-0.257	-0.257	0.000	0.000	0.000	0.000
205	A	364	ILE	0	-0.001	-0.009	31.365	0.269	0.269	0.000	0.000	0.000	0.000
206	A	365	LYS	1	0.949	0.962	29.970	-9.928	-9.928	0.000	0.000	0.000	0.000
207	A	366	HIS	0	0.021	0.016	33.997	-0.150	-0.150	0.000	0.000	0.000	0.000
208	A	367	GLY	0	0.001	0.016	37.074	-0.234	-0.234	0.000	0.000	0.000	0.000
209	A	368	SER	0	-0.065	-0.045	37.743	0.096	0.096	0.000	0.000	0.000	0.000
210	A	369	ILE	0	0.059	0.024	39.090	-0.199	-0.199	0.000	0.000	0.000	0.000
211	A	370	PRO	0	0.008	0.013	42.205	0.042	0.042	0.000	0.000	0.000	0.000
212	A	371	SER	0	-0.018	0.003	42.931	-0.161	-0.161	0.000	0.000	0.000	0.000
213	A	372	ASP	-1	-0.833	-0.888	42.681	7.199	7.199	0.000	0.000	0.000	0.000
214	A	373	LEU	0	0.025	0.022	45.554	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	374	ILE	0	-0.004	0.020	47.855	-0.100	-0.100	0.000	0.000	0.000	0.000
216	A	375	PRO	0	-0.009	-0.002	49.428	0.073	0.073	0.000	0.000	0.000	0.000
217	A	376	ARG	1	0.985	0.998	45.675	-6.713	-6.713	0.000	0.000	0.000	0.000
218	A	377	ASN	0	0.022	0.002	51.411	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	378	SER	0	0.021	0.010	54.134	0.032	0.032	0.000	0.000	0.000	0.000
220	A	379	ALA	0	-0.008	-0.008	55.648	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	380	HIS	0	-0.027	-0.016	51.144	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	381	TRP	0	-0.038	-0.011	53.072	0.020	0.020	0.000	0.000	0.000	0.000
223	A	382	MET	0	0.057	0.041	52.271	-0.127	-0.127	0.000	0.000	0.000	0.000
224	A	383	GLY	0	0.029	0.013	55.158	0.071	0.071	0.000	0.000	0.000	0.000
225	A	384	ASN	0	0.028	0.034	53.885	-0.081	-0.081	0.000	0.000	0.000	0.000
226	A	385	ARG	1	0.781	0.879	55.469	-5.073	-5.073	0.000	0.000	0.000	0.000
227	A	386	TRP	0	0.008	-0.017	58.795	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	387	TRP	0	-0.014	0.001	56.618	0.016	0.016	0.000	0.000	0.000	0.000
229	A	388	SER	0	-0.065	-0.033	57.647	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	389	THR	0	0.030	0.007	58.049	0.061	0.061	0.000	0.000	0.000	0.000
231	A	390	ILE	0	-0.050	-0.018	57.561	-0.088	-0.088	0.000	0.000	0.000	0.000
232	A	391	SER	0	-0.042	-0.022	60.697	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	392	GLY	0	0.021	0.018	63.650	-0.080	-0.080	0.000	0.000	0.000	0.000
234	A	393	PHE	0	0.023	0.022	59.782	0.085	0.085	0.000	0.000	0.000	0.000
235	A	394	SER	0	-0.002	-0.007	64.675	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	395	VAL	0	0.042	0.035	65.700	0.072	0.072	0.000	0.000	0.000	0.000
237	A	396	GLN	0	-0.028	-0.009	66.345	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	397	PRO	0	-0.012	-0.003	66.648	0.058	0.058	0.000	0.000	0.000	0.000
239	A	398	ARG	1	0.797	0.857	64.416	-4.793	-4.793	0.000	0.000	0.000	0.000
240	A	399	VAL	0	-0.058	0.010	60.584	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	400	PHE	0	0.018	-0.006	60.681	0.016	0.016	0.000	0.000	0.000	0.000
242	A	401	GLN	0	-0.029	-0.032	56.776	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	402	SER	0	0.042	0.004	55.926	0.027	0.027	0.000	0.000	0.000	0.000
244	A	403	ASN	0	0.043	0.069	54.862	0.170	0.170	0.000	0.000	0.000	0.000
245	A	404	ARG	1	0.900	0.991	52.049	-5.704	-5.704	0.000	0.000	0.000	0.000
246	A	405	HIS	0	-0.058	-0.031	52.433	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	406	PHE	0	0.018	-0.010	46.059	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	407	ASP	-1	-0.826	-0.906	47.975	6.155	6.155	0.000	0.000	0.000	0.000
249	A	408	PHE	0	-0.032	-0.048	45.375	0.124	0.124	0.000	0.000	0.000	0.000
250	A	409	ASP	-1	-0.899	-0.934	43.257	6.859	6.859	0.000	0.000	0.000	0.000
251	A	410	SER	0	-0.043	-0.016	42.064	0.122	0.122	0.000	0.000	0.000	0.000
252	A	411	THR	0	-0.029	-0.010	44.186	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	412	THR	0	-0.005	-0.011	46.669	-0.120	-0.120	0.000	0.000	0.000	0.000
254	A	413	THR	0	-0.048	-0.028	49.650	0.024	0.024	0.000	0.000	0.000	0.000
255	A	414	GLY	0	-0.030	-0.008	52.334	-0.118	-0.118	0.000	0.000	0.000	0.000
256	A	415	TRP	0	-0.039	-0.038	51.820	0.037	0.037	0.000	0.000	0.000	0.000
257	A	416	SER	0	-0.051	-0.050	51.088	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	417	THR	0	0.016	-0.009	46.171	0.054	0.054	0.000	0.000	0.000	0.000
259	A	418	PRO	0	-0.047	-0.004	46.178	-0.155	-0.155	0.000	0.000	0.000	0.000
260	A	419	TYR	0	-0.051	-0.078	43.386	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	420	TYR	0	-0.065	-0.055	49.655	-0.112	-0.112	0.000	0.000	0.000	0.000
262	A	421	VAL	0	0.004	0.005	48.589	0.026	0.026	0.000	0.000	0.000	0.000
263	A	422	PRO	0	-0.033	-0.029	51.898	-0.091	-0.091	0.000	0.000	0.000	0.000
264	A	423	ILE	0	0.005	0.021	53.476	0.063	0.063	0.000	0.000	0.000	0.000
265	A	424	GLU	-1	-0.854	-0.891	52.065	5.809	5.809	0.000	0.000	0.000	0.000
266	A	425	ILE	0	-0.021	-0.003	55.828	0.042	0.042	0.000	0.000	0.000	0.000
267	A	426	LYS	1	0.877	0.931	54.386	-5.534	-5.534	0.000	0.000	0.000	0.000
268	A	427	ILE	0	-0.034	-0.022	60.614	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	428	GLN	0	0.022	0.001	64.296	0.007	0.007	0.000	0.000	0.000	0.000
270	A	429	GLY	0	0.020	0.017	66.744	-0.054	-0.054	0.000	0.000	0.000	0.000
271	A	430	LYS	1	0.844	0.919	69.817	-4.196	-4.196	0.000	0.000	0.000	0.000
272	A	431	VAL	0	0.129	0.070	72.905	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	432	GLY	0	-0.014	0.016	75.448	-0.057	-0.057	0.000	0.000	0.000	0.000
274	A	433	SER	0	-0.110	-0.092	76.313	0.009	0.009	0.000	0.000	0.000	0.000
275	A	434	ASN	0	0.045	0.035	77.908	0.035	0.035	0.000	0.000	0.000	0.000
276	A	435	ASN	0	-0.025	-0.022	75.483	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	436	LYS	1	0.888	0.930	74.817	-4.052	-4.052	0.000	0.000	0.000	0.000
278	A	437	TRP	0	-0.008	0.007	70.981	0.068	0.068	0.000	0.000	0.000	0.000
279	A	438	PHE	0	-0.032	-0.005	68.307	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	439	HIS	0	0.006	-0.004	65.857	0.074	0.074	0.000	0.000	0.000	0.000
281	A	440	VAL	0	-0.020	-0.023	60.056	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	441	ILE	0	-0.052	-0.013	59.624	0.010	0.010	0.000	0.000	0.000	0.000
283	A	442	ASP	-1	-0.849	-0.921	55.567	5.437	5.437	0.000	0.000	0.000	0.000
284	A	443	THR	0	-0.053	-0.048	53.411	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	444	ASP	-1	-0.840	-0.904	51.090	5.733	5.733	0.000	0.000	0.000	0.000
286	A	445	LYS	1	0.823	0.894	47.833	-5.976	-5.976	0.000	0.000	0.000	0.000
287	A	446	ALA	0	0.006	-0.016	48.828	-0.105	-0.105	0.000	0.000	0.000	0.000
288	A	447	LEU	0	-0.006	0.022	45.646	0.106	0.106	0.000	0.000	0.000	0.000
289	A	448	VAL	0	0.016	0.004	47.776	0.065	0.065	0.000	0.000	0.000	0.000
290	A	449	PRO	0	0.002	-0.004	48.729	-0.091	-0.091	0.000	0.000	0.000	0.000
291	A	450	GLY	0	0.022	-0.006	51.272	-0.088	-0.088	0.000	0.000	0.000	0.000
292	A	451	ILE	0	-0.050	-0.027	54.129	-0.115	-0.115	0.000	0.000	0.000	0.000
293	A	452	PRO	0	0.038	0.027	53.506	0.098	0.098	0.000	0.000	0.000	0.000
294	A	453	ASP	-1	-0.792	-0.881	49.148	6.083	6.083	0.000	0.000	0.000	0.000
295	A	454	GLY	0	0.019	0.001	52.549	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	455	TRP	0	-0.060	-0.029	55.078	-0.081	-0.081	0.000	0.000	0.000	0.000
297	A	456	PRO	0	0.014	-0.008	58.279	0.033	0.033	0.000	0.000	0.000	0.000
298	A	457	ASP	-1	-0.757	-0.879	59.549	5.164	5.164	0.000	0.000	0.000	0.000
299	A	458	THR	0	-0.061	0.005	61.321	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	459	THR	0	0.006	0.002	65.126	0.036	0.036	0.000	0.000	0.000	0.000
301	A	460	ILE	0	-0.002	0.006	67.888	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	461	PRO	0	-0.047	-0.020	71.566	0.016	0.016	0.000	0.000	0.000	0.000
303	A	462	ASP	-1	-0.826	-0.930	74.212	4.019	4.019	0.000	0.000	0.000	0.000
304	A	463	GLU	-1	-0.861	-0.913	75.912	4.040	4.040	0.000	0.000	0.000	0.000
305	A	464	THR	0	-0.056	-0.026	77.099	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	465	LYS	1	0.966	0.987	77.804	-3.654	-3.654	0.000	0.000	0.000	0.000
307	A	466	ALA	0	0.015	0.011	76.525	0.014	0.014	0.000	0.000	0.000	0.000
308	A	467	THR	0	-0.065	-0.032	77.996	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	468	ASN	0	0.085	0.042	78.644	0.068	0.068	0.000	0.000	0.000	0.000
310	A	469	GLY	0	-0.011	-0.008	79.133	-0.062	-0.062	0.000	0.000	0.000	0.000
311	A	470	ASN	0	0.000	0.007	78.526	0.090	0.090	0.000	0.000	0.000	0.000
312	A	471	PHE	0	0.049	0.014	73.716	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	472	SER	0	-0.031	-0.018	79.502	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	473	TYR	0	-0.033	-0.020	76.514	0.016	0.016	0.000	0.000	0.000	0.000
315	A	474	GLY	0	0.047	0.036	83.383	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	475	GLU	-1	-0.893	-0.972	85.759	3.584	3.584	0.000	0.000	0.000	0.000
317	A	476	SER	0	-0.031	-0.012	85.559	0.010	0.010	0.000	0.000	0.000	0.000
318	A	477	TYR	0	-0.025	-0.032	79.071	0.014	0.014	0.000	0.000	0.000	0.000
319	A	478	ARG	1	0.804	0.920	82.448	-3.678	-3.678	0.000	0.000	0.000	0.000
320	A	479	ALA	0	0.020	0.012	82.693	0.013	0.013	0.000	0.000	0.000	0.000
321	A	480	GLY	0	0.016	0.008	82.937	-0.054	-0.054	0.000	0.000	0.000	0.000
322	A	481	SER	0	-0.013	-0.011	82.501	0.040	0.040	0.000	0.000	0.000	0.000
323	A	482	THR	0	-0.013	0.005	83.484	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	483	THR	0	0.005	0.000	84.089	0.023	0.023	0.000	0.000	0.000	0.000
325	A	484	ILE	0	0.023	0.033	80.064	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	485	LYS	1	0.832	0.896	83.412	-3.579	-3.579	0.000	0.000	0.000	0.000
327	A	486	PRO	0	0.048	0.015	80.665	0.007	0.007	0.000	0.000	0.000	0.000
328	A	487	ASN	0	-0.022	-0.013	82.152	0.033	0.033	0.000	0.000	0.000	0.000
329	A	488	GLU	-1	-0.789	-0.885	84.653	3.599	3.599	0.000	0.000	0.000	0.000
330	A	489	ASN	0	-0.036	-0.012	77.562	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	490	SER	0	-0.037	-0.021	81.744	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	491	THR	0	-0.014	0.008	76.728	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	492	HIS	0	0.054	0.017	78.081	0.041	0.041	0.000	0.000	0.000	0.000
334	A	493	PHE	0	-0.023	0.017	72.877	0.025	0.025	0.000	0.000	0.000	0.000
335	A	494	LYS	1	0.917	0.963	73.004	-3.942	-3.942	0.000	0.000	0.000	0.000
336	A	495	GLY	0	0.030	-0.011	71.209	0.007	0.007	0.000	0.000	0.000	0.000
337	A	496	THR	0	-0.039	-0.033	68.515	0.066	0.066	0.000	0.000	0.000	0.000
338	A	497	TYR	0	-0.027	-0.054	63.872	0.029	0.029	0.000	0.000	0.000	0.000
339	A	498	ILE	0	-0.021	0.010	66.255	0.010	0.010	0.000	0.000	0.000	0.000
340	A	499	CYS	0	-0.021	-0.004	62.514	0.094	0.094	0.000	0.000	0.000	0.000
341	A	500	GLY	0	0.041	0.038	63.971	-0.043	-0.043	0.000	0.000	0.000	0.000
342	A	501	THR	0	-0.054	-0.067	62.424	0.078	0.078	0.000	0.000	0.000	0.000
343	A	502	LEU	0	0.007	0.019	58.720	-0.060	-0.060	0.000	0.000	0.000	0.000
344	A	503	SER	0	-0.036	-0.041	61.058	0.044	0.044	0.000	0.000	0.000	0.000
345	A	504	THR	0	-0.007	-0.002	61.021	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	505	VAL	0	0.009	-0.009	63.483	0.018	0.018	0.000	0.000	0.000	0.000
347	A	506	GLU	-1	-0.914	-0.943	60.908	5.027	5.027	0.000	0.000	0.000	0.000
348	A	507	ILE	0	-0.063	-0.042	63.839	-0.074	-0.074	0.000	0.000	0.000	0.000
349	A	508	PRO	0	0.029	0.028	65.100	0.055	0.055	0.000	0.000	0.000	0.000
350	A	509	GLU	-1	-0.886	-0.952	64.482	4.711	4.711	0.000	0.000	0.000	0.000
351	A	510	ASN	0	-0.074	-0.042	67.095	-0.065	-0.065	0.000	0.000	0.000	0.000
352	A	511	ASP	-1	-0.968	-0.966	69.263	4.362	4.362	0.000	0.000	0.000	0.000
353	A	512	GLU	-1	-0.742	-0.870	70.944	4.291	4.291	0.000	0.000	0.000	0.000
354	A	513	GLN	0	-0.059	-0.022	72.505	-0.103	-0.103	0.000	0.000	0.000	0.000
355	A	514	GLN	0	-0.053	-0.060	74.316	-0.065	-0.065	0.000	0.000	0.000	0.000
356	A	515	ILE	0	0.020	0.009	68.755	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	516	LYS	1	0.894	0.957	70.080	-4.334	-4.334	0.000	0.000	0.000	0.000
358	A	517	THR	0	-0.038	-0.026	71.148	0.005	0.005	0.000	0.000	0.000	0.000
359	A	518	GLU	-1	-0.810	-0.910	71.115	4.190	4.190	0.000	0.000	0.000	0.000
360	A	519	ALA	0	0.001	-0.001	67.170	0.033	0.033	0.000	0.000	0.000	0.000
361	A	520	GLU	-1	-0.940	-0.964	68.100	4.384	4.384	0.000	0.000	0.000	0.000
362	A	521	LYS	1	0.825	0.916	70.277	-4.197	-4.197	0.000	0.000	0.000	0.000
363	A	522	LYS	1	0.912	0.952	69.196	-4.199	-4.199	0.000	0.000	0.000	0.000
364	A	523	SER	0	0.072	0.050	65.675	0.000	0.000	0.000	0.000	0.000	0.000
365	A	524	GLN	0	-0.030	-0.016	67.883	-0.045	-0.045	0.000	0.000	0.000	0.000
366	A	525	THR	0	-0.023	-0.019	67.102	0.062	0.062	0.000	0.000	0.000	0.000
367	A	526	MET	0	0.007	0.037	63.932	-0.065	-0.065	0.000	0.000	0.000	0.000
368	A	527	TYR	0	-0.019	-0.013	66.856	0.042	0.042	0.000	0.000	0.000	0.000
369	A	528	VAL	0	0.015	0.013	62.307	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	529	VAL	0	0.046	0.016	65.591	-0.029	-0.029	0.000	0.000	0.000	0.000
371	A	530	THR	0	0.021	0.025	62.920	0.039	0.039	0.000	0.000	0.000	0.000
372	A	531	ALA	0	-0.012	-0.023	65.430	-0.040	-0.040	0.000	0.000	0.000	0.000
373	A	532	ASP	-1	-0.829	-0.889	68.074	4.540	4.540	0.000	0.000	0.000	0.000
374	A	533	PHE	0	-0.010	-0.015	69.824	-0.057	-0.057	0.000	0.000	0.000	0.000
375	A	534	LYS	1	0.934	0.981	71.565	-4.142	-4.142	0.000	0.000	0.000	0.000
376	A	535	ASP	-1	-0.864	-0.930	74.030	4.061	4.061	0.000	0.000	0.000	0.000
377	A	536	THR	0	-0.012	-0.020	76.717	0.011	0.011	0.000	0.000	0.000	0.000
378	A	537	ILE	0	-0.068	-0.033	76.373	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	538	VAL	0	0.052	0.026	71.995	0.042	0.042	0.000	0.000	0.000	0.000
380	A	539	LYS	1	0.828	0.910	73.343	-4.068	-4.068	0.000	0.000	0.000	0.000
381	A	540	PRO	0	0.049	0.022	70.783	0.062	0.062	0.000	0.000	0.000	0.000
382	A	541	GLN	0	-0.076	-0.044	65.758	0.017	0.017	0.000	0.000	0.000	0.000
383	A	542	HIS	0	-0.014	0.003	65.337	0.076	0.076	0.000	0.000	0.000	0.000
384	A	543	LYS	1	0.929	0.966	61.195	-4.940	-4.940	0.000	0.000	0.000	0.000
385	A	544	ILE	0	0.032	0.028	58.213	-0.039	-0.039	0.000	0.000	0.000	0.000
386	A	545	SER	0	0.020	0.007	59.148	0.018	0.018	0.000	0.000	0.000	0.000
387	A	546	PRO	0	0.028	0.031	56.589	-0.053	-0.053	0.000	0.000	0.000	0.000
388	A	547	GLN	0	-0.005	-0.006	59.158	-0.058	-0.058	0.000	0.000	0.000	0.000
389	A	548	LYS	1	0.787	0.877	62.471	-4.731	-4.731	0.000	0.000	0.000	0.000
390	A	549	LEU	0	0.012	0.020	58.916	-0.017	-0.017	0.000	0.000	0.000	0.000
391	A	550	VAL	0	0.003	0.004	63.517	-0.038	-0.038	0.000	0.000	0.000	0.000
392	A	551	VAL	0	0.018	-0.004	64.567	0.043	0.043	0.000	0.000	0.000	0.000
393	A	552	TYR	0	-0.019	-0.004	67.493	-0.073	-0.073	0.000	0.000	0.000	0.000
394	A	553	PHE	0	0.043	0.006	68.499	0.034	0.034	0.000	0.000	0.000	0.000
395	A	554	ASP	-1	-0.860	-0.923	72.070	4.033	4.033	0.000	0.000	0.000	0.000
396	A	555	GLY	0	-0.031	-0.017	71.410	0.023	0.023	0.000	0.000	0.000	0.000
397	A	556	PRO	0	-0.031	-0.014	69.749	-0.060	-0.060	0.000	0.000	0.000	0.000
398	A	557	GLU	-1	-0.903	-0.961	72.951	3.972	3.972	0.000	0.000	0.000	0.000
399	A	558	LYS	1	0.878	0.962	73.676	-4.069	-4.069	0.000	0.000	0.000	0.000
400	A	559	ASP	-1	-0.883	-0.953	70.990	4.274	4.274	0.000	0.000	0.000	0.000
401	A	560	LEU	0	-0.002	0.004	67.403	0.010	0.010	0.000	0.000	0.000	0.000
402	A	561	THR	0	0.045	0.030	62.894	-0.037	-0.037	0.000	0.000	0.000	0.000
403	A	562	MET	0	-0.033	-0.004	64.149	0.024	0.024	0.000	0.000	0.000	0.000
404	A	563	SER	0	0.041	0.023	58.857	0.061	0.061	0.000	0.000	0.000	0.000
405	A	564	ALA	0	-0.022	-0.030	60.168	-0.054	-0.054	0.000	0.000	0.000	0.000
406	A	565	THR	0	0.029	0.014	55.588	0.047	0.047	0.000	0.000	0.000	0.000
407	A	566	LEU	0	-0.012	-0.010	58.435	-0.054	-0.054	0.000	0.000	0.000	0.000
408	A	567	SER	0	0.019	-0.005	58.016	0.104	0.104	0.000	0.000	0.000	0.000
409	A	568	PRO	0	0.018	-0.007	58.429	-0.089	-0.089	0.000	0.000	0.000	0.000
410	A	569	LEU	0	-0.031	-0.026	61.104	0.037	0.037	0.000	0.000	0.000	0.000
411	A	570	GLY	0	-0.013	-0.018	63.747	-0.023	-0.023	0.000	0.000	0.000	0.000
412	A	571	TYR	0	0.004	0.022	66.521	0.006	0.006	0.000	0.000	0.000	0.000
413	A	572	THR	0	-0.043	-0.019	68.532	-0.052	-0.052	0.000	0.000	0.000	0.000
414	A	573	LEU	0	-0.003	-0.002	71.982	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	574	VAL	0	0.021	0.020	73.021	-0.043	-0.043	0.000	0.000	0.000	0.000
416	A	575	ASP	-1	-0.839	-0.964	75.107	4.119	4.119	0.000	0.000	0.000	0.000
417	A	576	GLU	-1	-0.878	-0.931	75.397	4.097	4.097	0.000	0.000	0.000	0.000
418	A	577	GLN	0	-0.052	-0.014	72.776	0.084	0.084	0.000	0.000	0.000	0.000
419	A	578	PRO	0	-0.002	0.018	68.539	0.016	0.016	0.000	0.000	0.000	0.000
420	A	579	VAL	0	0.033	-0.008	65.695	0.002	0.002	0.000	0.000	0.000	0.000
421	A	580	GLY	0	0.019	0.000	65.032	0.067	0.067	0.000	0.000	0.000	0.000
422	A	581	SER	0	-0.007	0.007	65.857	0.032	0.032	0.000	0.000	0.000	0.000
423	A	582	VAL	0	-0.017	-0.006	68.557	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	583	SER	0	0.039	0.032	65.511	0.037	0.037	0.000	0.000	0.000	0.000
425	A	584	SER	0	-0.034	-0.025	66.452	0.062	0.062	0.000	0.000	0.000	0.000
426	A	585	ARG	1	0.914	0.966	68.352	-4.370	-4.370	0.000	0.000	0.000	0.000
427	A	586	VAL	0	-0.038	-0.018	62.087	0.022	0.022	0.000	0.000	0.000	0.000
428	A	587	VAL	0	-0.021	-0.009	60.647	-0.015	-0.015	0.000	0.000	0.000	0.000
429	A	588	ARG	1	0.965	0.987	60.307	-4.677	-4.677	0.000	0.000	0.000	0.000
430	A	589	ILE	0	0.031	0.023	54.636	-0.078	-0.078	0.000	0.000	0.000	0.000
431	A	590	ALA	0	-0.037	-0.026	56.610	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	591	THR	0	-0.006	0.000	55.305	-0.103	-0.103	0.000	0.000	0.000	0.000
433	A	592	LEU	0	-0.052	-0.026	57.753	0.018	0.018	0.000	0.000	0.000	0.000
434	A	593	PRO	0	0.045	0.034	55.243	-0.068	-0.068	0.000	0.000	0.000	0.000
435	A	594	GLU	-1	-0.823	-0.920	57.742	4.861	4.861	0.000	0.000	0.000	0.000
436	A	595	ALA	0	0.040	0.035	58.846	0.070	0.070	0.000	0.000	0.000	0.000
437	A	596	PHE	0	0.031	0.008	60.772	-0.098	-0.098	0.000	0.000	0.000	0.000
438	A	597	THR	0	0.020	0.000	63.023	0.071	0.071	0.000	0.000	0.000	0.000
439	A	598	GLN	0	-0.014	0.004	59.439	0.029	0.029	0.000	0.000	0.000	0.000
440	A	599	GLY	0	0.014	0.011	63.652	0.040	0.040	0.000	0.000	0.000	0.000
441	A	600	GLY	0	0.000	-0.006	64.434	-0.090	-0.090	0.000	0.000	0.000	0.000
442	A	601	ASN	0	0.007	0.002	60.559	-0.066	-0.066	0.000	0.000	0.000	0.000
443	A	602	TYR	0	-0.003	-0.011	63.628	-0.054	-0.054	0.000	0.000	0.000	0.000
444	A	603	PRO	0	0.035	0.037	61.570	0.063	0.063	0.000	0.000	0.000	0.000
445	A	604	ILE	0	0.001	-0.012	59.801	-0.087	-0.087	0.000	0.000	0.000	0.000
446	A	605	PHE	0	-0.008	-0.001	61.034	0.083	0.083	0.000	0.000	0.000	0.000
447	A	606	TYR	0	-0.022	-0.041	56.522	-0.051	-0.051	0.000	0.000	0.000	0.000
448	A	607	VAL	0	-0.022	-0.021	61.322	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	608	ASN	0	-0.033	-0.014	59.332	0.033	0.033	0.000	0.000	0.000	0.000
450	A	609	LYS	1	0.938	0.943	63.538	-4.771	-4.771	0.000	0.000	0.000	0.000
451	A	610	ILE	0	-0.015	0.027	63.924	0.038	0.038	0.000	0.000	0.000	0.000
452	A	611	LYS	1	0.980	0.983	66.379	-4.703	-4.703	0.000	0.000	0.000	0.000
453	A	612	VAL	0	-0.008	-0.005	68.626	0.020	0.020	0.000	0.000	0.000	0.000
454	A	613	GLY	0	-0.001	0.001	71.704	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	614	TYR	0	-0.036	-0.004	73.070	-0.028	-0.028	0.000	0.000	0.000	0.000
456	A	615	PHE	0	-0.019	-0.017	76.125	-0.031	-0.031	0.000	0.000	0.000	0.000
457	A	616	ASP	-1	-0.776	-0.870	76.349	4.132	4.132	0.000	0.000	0.000	0.000
458	A	617	ARG	1	0.880	0.954	72.059	-4.245	-4.245	0.000	0.000	0.000	0.000
459	A	618	ALA	0	-0.033	-0.033	73.754	0.013	0.013	0.000	0.000	0.000	0.000
460	A	619	THR	0	-0.022	-0.029	68.947	0.064	0.064	0.000	0.000	0.000	0.000
461	A	620	THR	0	0.017	0.018	69.727	-0.057	-0.057	0.000	0.000	0.000	0.000
462	A	621	ASN	0	0.023	0.016	68.234	0.126	0.126	0.000	0.000	0.000	0.000
463	A	622	CYS	0	0.013	0.007	63.233	-0.018	-0.018	0.000	0.000	0.000	0.000
464	A	623	TYR	0	0.027	0.034	63.909	0.042	0.042	0.000	0.000	0.000	0.000
465	A	624	ASN	0	0.015	0.014	58.368	0.080	0.080	0.000	0.000	0.000	0.000
466	A	625	SER	0	0.048	0.018	56.122	-0.031	-0.031	0.000	0.000	0.000	0.000
467	A	626	GLN	0	-0.018	0.009	51.319	0.054	0.054	0.000	0.000	0.000	0.000
468	A	627	ILE	0	-0.024	-0.007	53.109	-0.068	-0.068	0.000	0.000	0.000	0.000
469	A	628	LEU	0	-0.024	-0.008	50.548	0.093	0.093	0.000	0.000	0.000	0.000
470	A	629	MET	0	0.048	0.036	46.894	0.170	0.170	0.000	0.000	0.000	0.000
471	A	630	THR	0	-0.003	-0.016	47.732	0.094	0.094	0.000	0.000	0.000	0.000
472	A	631	SER	0	-0.004	-0.011	47.875	0.074	0.074	0.000	0.000	0.000	0.000
473	A	632	GLN	0	-0.033	-0.019	45.253	-0.043	-0.043	0.000	0.000	0.000	0.000
474	A	633	ARG	1	0.879	0.912	42.825	-6.966	-6.966	0.000	0.000	0.000	0.000
475	A	634	LEU	0	-0.021	-0.014	43.072	0.155	0.155	0.000	0.000	0.000	0.000
476	A	635	ALA	0	-0.018	0.005	43.956	0.072	0.072	0.000	0.000	0.000	0.000
477	A	636	GLU	-1	-0.893	-0.917	39.961	7.333	7.333	0.000	0.000	0.000	0.000
478	A	637	GLY	0	-0.037	-0.014	38.788	0.236	0.236	0.000	0.000	0.000	0.000
479	A	638	ASN	0	0.012	-0.002	36.043	-0.105	-0.105	0.000	0.000	0.000	0.000
480	A	639	TYR	0	-0.060	-0.046	38.959	0.148	0.148	0.000	0.000	0.000	0.000
481	A	640	ASN	0	0.016	0.009	41.281	-0.080	-0.080	0.000	0.000	0.000	0.000
482	A	641	LEU	0	-0.025	-0.011	43.352	-0.053	-0.053	0.000	0.000	0.000	0.000
483	A	642	PRO	0	-0.017	-0.005	45.808	-0.028	-0.028	0.000	0.000	0.000	0.000
484	A	643	PRO	0	0.006	-0.005	47.626	-0.075	-0.075	0.000	0.000	0.000	0.000
485	A	644	ASP	-1	-0.900	-0.923	50.184	5.728	5.728	0.000	0.000	0.000	0.000
486	A	645	SER	0	-0.084	-0.064	50.613	-0.046	-0.046	0.000	0.000	0.000	0.000
487	A	646	LEU	0	-0.003	-0.001	51.697	-0.012	-0.012	0.000	0.000	0.000	0.000
488	A	647	ALA	0	0.028	0.021	48.976	0.020	0.020	0.000	0.000	0.000	0.000
489	A	648	VAL	0	-0.014	0.004	50.754	-0.100	-0.100	0.000	0.000	0.000	0.000
490	A	649	TYR	0	-0.039	-0.047	47.847	0.142	0.142	0.000	0.000	0.000	0.000
491	A	650	ARG	1	0.875	0.932	53.790	-5.546	-5.546	0.000	0.000	0.000	0.000
492	A	651	ILE	0	-0.015	-0.006	55.985	0.069	0.069	0.000	0.000	0.000	0.000
493	A	652	THR	0	-0.002	-0.012	58.243	-0.106	-0.106	0.000	0.000	0.000	0.000
494	A	653	ASP	-1	-0.744	-0.888	60.185	4.911	4.911	0.000	0.000	0.000	0.000
495	A	654	SER	0	-0.032	-0.033	62.480	0.009	0.009	0.000	0.000	0.000	0.000
496	A	655	SER	0	-0.032	0.018	63.955	-0.044	-0.044	0.000	0.000	0.000	0.000
497	A	656	SER	0	0.000	-0.023	65.030	0.028	0.028	0.000	0.000	0.000	0.000
498	A	657	GLN	0	-0.087	-0.034	65.707	-0.055	-0.055	0.000	0.000	0.000	0.000
499	A	658	TRP	0	0.009	0.006	60.878	0.090	0.090	0.000	0.000	0.000	0.000
500	A	659	PHE	0	-0.025	-0.036	61.191	-0.084	-0.084	0.000	0.000	0.000	0.000
501	A	660	ASP	-1	-0.805	-0.890	57.537	5.556	5.556	0.000	0.000	0.000	0.000
502	A	661	ILE	0	-0.046	-0.021	56.210	-0.083	-0.083	0.000	0.000	0.000	0.000
503	A	662	GLY	0	0.025	-0.002	54.815	0.108	0.108	0.000	0.000	0.000	0.000
504	A	663	ILE	0	-0.047	-0.015	51.050	-0.068	-0.068	0.000	0.000	0.000	0.000
505	A	664	ASN	0	0.001	-0.035	52.567	0.092	0.092	0.000	0.000	0.000	0.000
506	A	665	HIS	0	0.032	0.013	47.364	0.143	0.143	0.000	0.000	0.000	0.000
507	A	666	ASP	-1	-0.819	-0.900	50.162	5.818	5.818	0.000	0.000	0.000	0.000
508	A	667	GLY	0	0.050	0.045	51.781	0.013	0.013	0.000	0.000	0.000	0.000
509	A	668	PHE	0	-0.037	-0.023	52.574	-0.063	-0.063	0.000	0.000	0.000	0.000
510	A	669	SER	0	0.016	0.025	55.564	0.095	0.095	0.000	0.000	0.000	0.000
511	A	670	TYR	0	-0.032	-0.029	57.369	-0.083	-0.083	0.000	0.000	0.000	0.000
512	A	671	VAL	0	0.060	0.015	59.580	0.057	0.057	0.000	0.000	0.000	0.000
513	A	672	GLY	0	0.039	0.055	62.133	-0.047	-0.047	0.000	0.000	0.000	0.000
514	A	673	LEU	0	-0.068	-0.050	64.319	-0.067	-0.067	0.000	0.000	0.000	0.000
515	A	674	SER	0	-0.027	-0.016	67.368	0.023	0.023	0.000	0.000	0.000	0.000
516	A	675	ASP	-1	-0.885	-0.948	70.101	4.413	4.413	0.000	0.000	0.000	0.000
517	A	676	LEU	0	-0.044	-0.027	64.189	0.046	0.046	0.000	0.000	0.000	0.000
518	A	677	PRO	0	-0.009	0.002	68.333	-0.033	-0.033	0.000	0.000	0.000	0.000
519	A	678	ASN	0	-0.032	-0.028	68.873	0.028	0.028	0.000	0.000	0.000	0.000
520	A	679	ASP	-1	-0.928	-0.948	70.528	4.391	4.391	0.000	0.000	0.000	0.000
521	A	680	LEU	0	-0.033	-0.012	65.234	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	681	SER	0	-0.029	-0.015	65.929	0.021	0.021	0.000	0.000	0.000	0.000
523	A	682	PHE	0	0.119	0.019	61.371	0.060	0.060	0.000	0.000	0.000	0.000
524	A	683	PRO	0	-0.030	0.018	61.141	0.067	0.067	0.000	0.000	0.000	0.000
525	A	684	LEU	0	-0.026	-0.011	59.112	0.040	0.040	0.000	0.000	0.000	0.000
526	A	685	THR	0	-0.018	-0.006	55.512	0.098	0.098	0.000	0.000	0.000	0.000
527	A	686	SER	0	-0.033	-0.006	53.260	-0.051	-0.051	0.000	0.000	0.000	0.000
528	A	687	THR	0	-0.002	-0.006	51.083	0.119	0.119	0.000	0.000	0.000	0.000
529	A	688	PHE	0	0.055	0.040	46.060	-0.069	-0.069	0.000	0.000	0.000	0.000
530	A	689	MET	0	-0.040	-0.012	50.031	0.030	0.030	0.000	0.000	0.000	0.000
531	A	690	GLY	0	0.030	0.005	48.545	0.078	0.078	0.000	0.000	0.000	0.000
532	A	691	VAL	0	-0.033	-0.009	46.831	-0.079	-0.079	0.000	0.000	0.000	0.000
533	A	692	GLN	0	0.002	0.009	49.923	-0.078	-0.078	0.000	0.000	0.000	0.000
534	A	693	LEU	0	0.027	-0.001	52.855	-0.011	-0.011	0.000	0.000	0.000	0.000
535	A	694	ALA	0	0.043	0.020	55.046	-0.078	-0.078	0.000	0.000	0.000	0.000
536	A	695	ARG	1	0.869	0.942	57.088	-5.411	-5.411	0.000	0.000	0.000	0.000
537	A	696	VAL	0	-0.005	-0.004	58.438	-0.106	-0.106	0.000	0.000	0.000	0.000
538	A	697	LYS	1	0.850	0.944	60.053	-4.693	-4.693	0.000	0.000	0.000	0.000
539	A	698	LEU	0	0.012	0.004	57.239	0.012	0.012	0.000	0.000	0.000	0.000
540	A	699	ALA	0	0.048	0.024	60.398	-0.100	-0.100	0.000	0.000	0.000	0.000
541	A	700	SER	0	-0.027	-0.032	61.907	0.009	0.009	0.000	0.000	0.000	0.000
542	A	701	LYS	1	0.879	0.957	64.126	-4.760	-4.760	0.000	0.000	0.000	0.000
543	A	702	VAL	0	-0.004	-0.004	66.248	0.024	0.024	0.000	0.000	0.000	0.000
544	A	703	LYS	1	0.992	1.012	68.839	-4.285	-4.285	0.000	0.000	0.000	0.000

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