FMO DATABASE

FMODB ID: 7GN5K

Calculation Name: 2D4Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1J5

Base Structure: X-ray

Registration Date: 2023-03-13

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6684637.499661
FMO2-HF: Nuclear repulsion	6523674.296878
FMO2-HF: Total energy	-160963.202783
FMO2-MP2: Total energy	-161438.203955

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:67:ASP)

Summations of interaction energy for fragment #1(A:67: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.
25.433	23.707	12.266	-5.166	-5.372	0.016

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.877 / q_NPA : -0.986

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	69	PHE	0	-0.019	-0.018	3.479	-8.521	-6.459	0.020	-0.923	-1.159	0.005
4	A	70	ILE	0	0.002	0.034	2.004	-4.006	-9.119	12.244	-3.776	-3.356	0.009
5	A	71	THR	0	0.081	0.048	3.593	-10.007	-9.054	0.004	-0.431	-0.525	0.002
6	A	72	ASN	0	-0.032	-0.010	6.017	-6.660	-6.660	0.000	0.000	0.000	0.000
7	A	73	GLN	0	0.037	0.008	7.720	-2.358	-2.358	0.000	0.000	0.000	0.000
8	A	74	LEU	0	-0.057	-0.014	8.152	-3.473	-3.473	0.000	0.000	0.000	0.000
9	A	75	ARG	1	0.890	0.939	9.439	-32.226	-32.226	0.000	0.000	0.000	0.000
10	A	76	GLY	0	0.015	0.010	11.916	-2.229	-2.229	0.000	0.000	0.000	0.000
11	A	77	ALA	0	0.040	0.016	12.915	-1.635	-1.635	0.000	0.000	0.000	0.000
12	A	78	GLN	0	-0.019	-0.024	12.699	-1.155	-1.155	0.000	0.000	0.000	0.000
13	A	79	ASN	0	-0.014	0.002	15.912	-1.764	-1.764	0.000	0.000	0.000	0.000
14	A	80	GLN	0	0.026	0.005	17.046	-0.265	-0.265	0.000	0.000	0.000	0.000
15	A	81	SER	0	-0.030	-0.034	18.341	-1.309	-1.309	0.000	0.000	0.000	0.000
16	A	82	SER	0	0.015	0.011	19.500	-0.827	-0.827	0.000	0.000	0.000	0.000
17	A	83	GLY	0	0.015	0.028	21.861	-0.749	-0.749	0.000	0.000	0.000	0.000
18	A	84	LEU	0	-0.047	-0.038	22.197	-0.681	-0.681	0.000	0.000	0.000	0.000
19	A	85	THR	0	0.003	-0.001	22.993	-0.629	-0.629	0.000	0.000	0.000	0.000
20	A	86	THR	0	0.005	0.008	25.557	-0.502	-0.502	0.000	0.000	0.000	0.000
21	A	87	ARG	1	0.827	0.875	27.835	-10.456	-10.456	0.000	0.000	0.000	0.000
22	A	88	TYR	0	-0.026	-0.006	28.531	-0.423	-0.423	0.000	0.000	0.000	0.000
23	A	89	GLU	-1	-0.925	-0.968	28.420	11.040	11.040	0.000	0.000	0.000	0.000
24	A	90	GLN	0	-0.035	-0.016	31.512	-0.660	-0.660	0.000	0.000	0.000	0.000
25	A	91	MET	0	0.028	0.011	33.392	-0.401	-0.401	0.000	0.000	0.000	0.000
26	A	92	SER	0	-0.043	-0.010	33.940	-0.348	-0.348	0.000	0.000	0.000	0.000
27	A	93	LYS	1	0.929	0.966	34.991	-9.295	-9.295	0.000	0.000	0.000	0.000
28	A	94	ILE	0	-0.013	0.008	38.221	-0.238	-0.238	0.000	0.000	0.000	0.000
29	A	95	ASP	-1	-0.867	-0.954	38.281	7.981	7.981	0.000	0.000	0.000	0.000
30	A	96	ASN	0	-0.024	-0.020	38.156	-0.235	-0.235	0.000	0.000	0.000	0.000
31	A	97	LEU	0	-0.062	-0.011	41.609	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.008	-0.017	43.491	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	99	ALA	0	-0.038	0.001	43.102	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	100	ASP	-1	-0.857	-0.921	45.144	6.507	6.507	0.000	0.000	0.000	0.000
35	A	101	LYS	1	0.974	0.956	47.611	-6.756	-6.756	0.000	0.000	0.000	0.000
36	A	102	SER	0	-0.138	-0.050	50.880	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	103	SER	0	0.055	0.013	50.593	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	104	SER	0	0.004	0.026	50.825	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	105	LEU	0	0.076	0.030	51.277	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	106	SER	0	0.004	0.007	52.950	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	107	GLY	0	-0.009	0.004	54.682	-0.121	-0.121	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.008	-0.008	56.203	-0.144	-0.144	0.000	0.000	0.000	0.000
43	A	109	LEU	0	0.021	0.008	55.683	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	110	GLN	0	0.041	0.056	58.646	-0.157	-0.157	0.000	0.000	0.000	0.000
45	A	111	SER	0	0.025	-0.002	60.420	-0.138	-0.138	0.000	0.000	0.000	0.000
46	A	112	PHE	0	-0.032	-0.004	61.881	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	113	PHE	0	0.032	-0.003	61.433	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	114	THR	0	-0.052	-0.038	63.804	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	115	SER	0	-0.071	-0.036	66.251	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	116	LEU	0	0.065	0.030	67.531	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	117	GLN	0	0.031	0.003	68.363	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	118	THR	0	-0.081	-0.050	70.337	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	119	LEU	0	-0.006	-0.005	72.111	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	120	VAL	0	-0.019	-0.024	71.826	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	121	SER	0	-0.054	-0.004	74.837	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	122	ASN	0	-0.001	-0.003	77.029	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	123	ALA	0	0.029	0.024	77.619	0.013	0.013	0.000	0.000	0.000	0.000
58	A	124	GLU	-1	-0.921	-0.969	78.666	3.847	3.847	0.000	0.000	0.000	0.000
59	A	125	ASP	-1	-0.901	-0.952	78.142	4.150	4.150	0.000	0.000	0.000	0.000
60	A	126	PRO	0	0.066	0.028	77.785	0.066	0.066	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.015	0.009	76.548	0.068	0.068	0.000	0.000	0.000	0.000
62	A	128	ALA	0	-0.007	-0.002	73.990	0.083	0.083	0.000	0.000	0.000	0.000
63	A	129	ARG	1	0.790	0.898	73.003	-4.117	-4.117	0.000	0.000	0.000	0.000
64	A	130	GLN	0	0.039	0.006	71.700	0.007	0.007	0.000	0.000	0.000	0.000
65	A	131	ALA	0	-0.025	-0.017	70.040	0.083	0.083	0.000	0.000	0.000	0.000
66	A	132	LEU	0	-0.043	-0.012	67.668	0.107	0.107	0.000	0.000	0.000	0.000
67	A	133	ILE	0	0.027	0.026	67.538	0.097	0.097	0.000	0.000	0.000	0.000
68	A	134	GLY	0	0.045	0.038	66.917	0.077	0.077	0.000	0.000	0.000	0.000
69	A	135	LYS	1	0.870	0.927	63.619	-4.926	-4.926	0.000	0.000	0.000	0.000
70	A	136	ALA	0	0.001	0.008	62.818	0.111	0.111	0.000	0.000	0.000	0.000
71	A	137	GLU	-1	-0.915	-0.972	62.581	5.010	5.010	0.000	0.000	0.000	0.000
72	A	138	GLY	0	-0.033	-0.012	60.467	0.100	0.100	0.000	0.000	0.000	0.000
73	A	139	LEU	0	0.006	0.009	57.455	0.137	0.137	0.000	0.000	0.000	0.000
74	A	140	VAL	0	0.001	0.001	57.416	0.124	0.124	0.000	0.000	0.000	0.000
75	A	141	ASN	0	0.013	-0.006	57.056	0.169	0.169	0.000	0.000	0.000	0.000
76	A	142	GLN	0	-0.008	0.009	52.138	0.224	0.224	0.000	0.000	0.000	0.000
77	A	143	PHE	0	0.022	-0.018	52.900	0.160	0.160	0.000	0.000	0.000	0.000
78	A	144	LYS	1	0.905	0.956	52.170	-5.475	-5.475	0.000	0.000	0.000	0.000
79	A	145	THR	0	-0.020	0.008	50.472	0.106	0.106	0.000	0.000	0.000	0.000
80	A	146	THR	0	-0.016	-0.015	47.546	0.184	0.184	0.000	0.000	0.000	0.000
81	A	147	ASP	-1	-0.868	-0.942	47.343	6.807	6.807	0.000	0.000	0.000	0.000
82	A	148	GLN	0	-0.011	-0.001	47.437	0.004	0.004	0.000	0.000	0.000	0.000
83	A	149	TYR	0	0.043	0.035	40.900	0.225	0.225	0.000	0.000	0.000	0.000
84	A	150	LEU	0	-0.005	-0.012	42.662	0.229	0.229	0.000	0.000	0.000	0.000
85	A	151	ARG	1	0.820	0.897	42.856	-6.385	-6.385	0.000	0.000	0.000	0.000
86	A	152	ASP	-1	-0.883	-0.939	43.253	7.216	7.216	0.000	0.000	0.000	0.000
87	A	153	GLN	0	-0.044	-0.042	36.546	0.029	0.029	0.000	0.000	0.000	0.000
88	A	154	ASP	-1	-0.898	-0.955	38.576	8.183	8.183	0.000	0.000	0.000	0.000
89	A	155	LYS	1	0.941	0.980	39.321	-7.294	-7.294	0.000	0.000	0.000	0.000
90	A	156	GLN	0	-0.035	-0.031	36.614	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	157	VAL	0	0.025	0.020	34.275	0.297	0.297	0.000	0.000	0.000	0.000
92	A	158	ASN	0	0.050	0.013	34.628	0.419	0.419	0.000	0.000	0.000	0.000
93	A	159	ILE	0	-0.028	-0.006	35.359	0.093	0.093	0.000	0.000	0.000	0.000
94	A	160	ALA	0	0.005	-0.002	31.317	0.232	0.232	0.000	0.000	0.000	0.000
95	A	161	ILE	0	-0.008	0.011	30.897	0.418	0.418	0.000	0.000	0.000	0.000
96	A	162	GLY	0	0.034	0.014	31.217	0.241	0.241	0.000	0.000	0.000	0.000
97	A	163	SER	0	-0.037	-0.025	30.683	0.243	0.243	0.000	0.000	0.000	0.000
98	A	164	SER	0	0.000	-0.010	27.212	0.475	0.475	0.000	0.000	0.000	0.000
99	A	165	VAL	0	-0.010	0.005	26.912	0.439	0.439	0.000	0.000	0.000	0.000
100	A	166	ALA	0	-0.016	-0.005	28.165	0.222	0.222	0.000	0.000	0.000	0.000
101	A	167	GLN	0	0.004	0.000	23.643	0.444	0.444	0.000	0.000	0.000	0.000
102	A	168	ILE	0	0.036	0.011	23.416	0.492	0.492	0.000	0.000	0.000	0.000
103	A	169	ASN	0	0.002	0.008	23.911	0.639	0.639	0.000	0.000	0.000	0.000
104	A	170	ASN	0	-0.016	-0.021	25.072	0.264	0.264	0.000	0.000	0.000	0.000
105	A	171	TYR	0	0.047	0.018	20.194	0.226	0.226	0.000	0.000	0.000	0.000
106	A	172	ALA	0	0.007	0.009	21.033	0.520	0.520	0.000	0.000	0.000	0.000
107	A	173	LYS	1	0.924	0.955	22.383	-10.516	-10.516	0.000	0.000	0.000	0.000
108	A	174	GLN	0	-0.036	-0.011	20.713	0.546	0.546	0.000	0.000	0.000	0.000
109	A	175	ILE	0	0.014	0.001	16.904	0.371	0.371	0.000	0.000	0.000	0.000
110	A	176	ALA	0	-0.010	0.018	19.066	0.499	0.499	0.000	0.000	0.000	0.000
111	A	177	ASN	0	0.029	-0.001	21.671	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	178	LEU	0	0.013	0.012	16.487	0.009	0.009	0.000	0.000	0.000	0.000
113	A	179	ASN	0	-0.023	-0.020	16.968	1.501	1.501	0.000	0.000	0.000	0.000
114	A	180	ASP	-1	-0.811	-0.875	18.907	12.491	12.491	0.000	0.000	0.000	0.000
115	A	181	GLN	0	-0.041	-0.030	20.316	-0.304	-0.304	0.000	0.000	0.000	0.000
116	A	182	ILE	0	0.012	-0.002	14.678	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	183	SER	0	-0.030	-0.013	18.419	0.205	0.205	0.000	0.000	0.000	0.000
118	A	184	ARG	1	0.808	0.910	20.379	-12.480	-12.480	0.000	0.000	0.000	0.000
119	A	185	MET	0	-0.066	-0.011	19.152	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	186	THR	0	-0.043	-0.008	17.310	0.043	0.043	0.000	0.000	0.000	0.000
121	A	195	ASN	0	0.015	-0.020	11.713	0.062	0.062	0.000	0.000	0.000	0.000
122	A	196	ASP	-1	-0.876	-0.930	11.743	20.718	20.718	0.000	0.000	0.000	0.000
123	A	197	LEU	0	0.007	0.010	14.066	0.180	0.180	0.000	0.000	0.000	0.000
124	A	198	LEU	0	-0.022	-0.021	9.945	-0.415	-0.415	0.000	0.000	0.000	0.000
125	A	199	ASP	-1	-0.843	-0.908	9.128	33.081	33.081	0.000	0.000	0.000	0.000
126	A	200	GLN	0	-0.010	-0.028	10.990	-0.128	-0.128	0.000	0.000	0.000	0.000
127	A	201	ARG	1	0.903	0.955	11.818	-23.386	-23.386	0.000	0.000	0.000	0.000
128	A	202	ASP	-1	-0.798	-0.903	8.031	33.076	33.076	0.000	0.000	0.000	0.000
129	A	203	GLN	0	0.001	-0.005	10.871	1.110	1.110	0.000	0.000	0.000	0.000
130	A	204	LEU	0	-0.034	-0.018	12.844	-1.130	-1.130	0.000	0.000	0.000	0.000
131	A	205	VAL	0	0.018	0.006	12.673	-0.924	-0.924	0.000	0.000	0.000	0.000
132	A	206	SER	0	-0.023	-0.018	10.786	-0.435	-0.435	0.000	0.000	0.000	0.000
133	A	207	GLU	-1	-0.847	-0.886	13.696	17.480	17.480	0.000	0.000	0.000	0.000
134	A	208	LEU	0	0.007	0.017	17.152	-0.993	-0.993	0.000	0.000	0.000	0.000
135	A	209	ASN	0	0.018	0.004	15.041	-1.386	-1.386	0.000	0.000	0.000	0.000
136	A	210	LYS	1	0.801	0.887	15.601	-19.228	-19.228	0.000	0.000	0.000	0.000
137	A	211	ILE	0	-0.037	-0.001	18.875	-0.808	-0.808	0.000	0.000	0.000	0.000
138	A	212	VAL	0	0.005	-0.009	21.271	-0.708	-0.708	0.000	0.000	0.000	0.000
139	A	213	GLY	0	0.002	0.003	19.216	0.730	0.730	0.000	0.000	0.000	0.000
140	A	214	VAL	0	-0.056	-0.034	16.650	-0.805	-0.805	0.000	0.000	0.000	0.000
141	A	215	GLU	-1	-0.942	-0.970	15.854	17.431	17.431	0.000	0.000	0.000	0.000
142	A	216	VAL	0	0.001	-0.013	11.873	-0.636	-0.636	0.000	0.000	0.000	0.000
143	A	217	SER	0	-0.022	0.001	14.168	0.011	0.011	0.000	0.000	0.000	0.000
144	A	218	VAL	0	0.001	-0.010	11.388	0.168	0.168	0.000	0.000	0.000	0.000
145	A	219	GLN	0	-0.047	-0.028	14.716	-0.825	-0.825	0.000	0.000	0.000	0.000
146	A	220	ASP	-1	-0.918	-0.953	16.550	15.488	15.488	0.000	0.000	0.000	0.000
147	A	221	GLY	0	0.010	0.003	17.463	-0.601	-0.601	0.000	0.000	0.000	0.000
148	A	222	GLY	0	-0.021	-0.013	14.352	0.404	0.404	0.000	0.000	0.000	0.000
149	A	223	THR	0	-0.016	0.002	14.663	1.124	1.124	0.000	0.000	0.000	0.000
150	A	224	TYR	0	-0.057	-0.037	9.428	0.130	0.130	0.000	0.000	0.000	0.000
151	A	225	ASN	0	0.054	0.027	16.080	-1.229	-1.229	0.000	0.000	0.000	0.000
152	A	226	LEU	0	-0.022	-0.010	15.302	1.121	1.121	0.000	0.000	0.000	0.000
153	A	227	THR	0	-0.011	-0.014	18.702	-1.123	-1.123	0.000	0.000	0.000	0.000
154	A	228	MET	0	0.015	0.033	20.409	0.469	0.469	0.000	0.000	0.000	0.000
155	A	229	ALA	0	0.092	0.037	22.896	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	230	ASN	0	-0.065	-0.029	23.792	0.139	0.139	0.000	0.000	0.000	0.000
157	A	231	GLY	0	0.044	0.021	25.005	-0.419	-0.419	0.000	0.000	0.000	0.000
158	A	232	TYR	0	-0.030	-0.022	25.971	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	233	THR	0	-0.008	-0.013	22.671	0.371	0.371	0.000	0.000	0.000	0.000
160	A	234	LEU	0	0.037	0.016	22.066	-0.390	-0.390	0.000	0.000	0.000	0.000
161	A	235	VAL	0	-0.006	0.004	19.288	-0.287	-0.287	0.000	0.000	0.000	0.000
162	A	236	GLN	0	0.065	0.040	21.148	0.207	0.207	0.000	0.000	0.000	0.000
163	A	237	GLY	0	0.042	0.016	20.381	-0.603	-0.603	0.000	0.000	0.000	0.000
164	A	238	SER	0	-0.024	-0.032	21.411	0.442	0.442	0.000	0.000	0.000	0.000
165	A	239	THR	0	-0.053	-0.011	23.827	-0.626	-0.626	0.000	0.000	0.000	0.000
166	A	240	ALA	0	0.012	0.016	24.212	0.511	0.511	0.000	0.000	0.000	0.000
167	A	241	ARG	1	0.851	0.927	25.460	-12.034	-12.034	0.000	0.000	0.000	0.000
168	A	242	GLN	0	-0.049	-0.038	26.720	0.032	0.032	0.000	0.000	0.000	0.000
169	A	243	LEU	0	0.031	0.017	26.439	-0.125	-0.125	0.000	0.000	0.000	0.000
170	A	244	ALA	0	0.023	0.015	30.202	-0.105	-0.105	0.000	0.000	0.000	0.000
171	A	245	ALA	0	-0.002	0.010	33.442	0.089	0.089	0.000	0.000	0.000	0.000
172	A	246	VAL	0	-0.015	-0.012	34.821	-0.217	-0.217	0.000	0.000	0.000	0.000
173	A	247	PRO	0	0.008	-0.004	38.217	0.127	0.127	0.000	0.000	0.000	0.000
174	A	248	SER	0	-0.011	-0.017	39.536	0.012	0.012	0.000	0.000	0.000	0.000
175	A	249	SER	0	-0.020	-0.019	40.642	-0.233	-0.233	0.000	0.000	0.000	0.000
176	A	250	ALA	0	-0.046	-0.028	42.516	-0.206	-0.206	0.000	0.000	0.000	0.000
177	A	251	ASP	-1	-0.774	-0.860	42.961	7.085	7.085	0.000	0.000	0.000	0.000
178	A	252	PRO	0	0.065	0.047	43.303	0.171	0.171	0.000	0.000	0.000	0.000
179	A	253	THR	0	-0.131	-0.082	44.707	0.040	0.040	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.786	0.865	38.688	-7.939	-7.939	0.000	0.000	0.000	0.000
181	A	255	THR	0	-0.026	0.006	35.903	0.000	0.000	0.000	0.000	0.000	0.000
182	A	256	THR	0	0.016	0.002	35.038	0.275	0.275	0.000	0.000	0.000	0.000
183	A	257	VAL	0	0.008	0.000	29.666	0.026	0.026	0.000	0.000	0.000	0.000
184	A	258	ALA	0	0.002	0.014	33.102	-0.089	-0.089	0.000	0.000	0.000	0.000
185	A	259	TYR	0	0.015	-0.009	30.353	0.344	0.344	0.000	0.000	0.000	0.000
186	A	260	VAL	0	-0.020	-0.018	31.673	-0.311	-0.311	0.000	0.000	0.000	0.000
187	A	261	ASP	-1	-0.864	-0.913	33.047	8.917	8.917	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.923	-0.973	34.257	9.109	9.109	0.000	0.000	0.000	0.000
189	A	263	ALA	0	-0.089	-0.036	36.960	-0.218	-0.218	0.000	0.000	0.000	0.000
190	A	264	ALA	0	-0.056	-0.039	39.326	-0.212	-0.212	0.000	0.000	0.000	0.000
191	A	265	GLY	0	0.012	0.023	38.928	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	266	ASN	0	-0.037	-0.033	36.523	0.396	0.396	0.000	0.000	0.000	0.000
193	A	267	ILE	0	0.025	0.022	35.096	-0.246	-0.246	0.000	0.000	0.000	0.000
194	A	268	GLU	-1	-0.832	-0.928	34.821	8.616	8.616	0.000	0.000	0.000	0.000
195	A	269	ILE	0	-0.047	-0.022	29.388	0.050	0.050	0.000	0.000	0.000	0.000
196	A	270	PRO	0	0.009	-0.007	32.817	-0.087	-0.087	0.000	0.000	0.000	0.000
197	A	271	GLU	-1	-0.764	-0.900	32.046	9.412	9.412	0.000	0.000	0.000	0.000
198	A	272	LYS	1	0.923	0.976	30.521	-8.733	-8.733	0.000	0.000	0.000	0.000
199	A	273	LEU	0	-0.050	-0.035	28.151	0.274	0.274	0.000	0.000	0.000	0.000
200	A	274	LEU	0	-0.003	-0.001	26.874	0.455	0.455	0.000	0.000	0.000	0.000
201	A	275	ASN	0	-0.022	-0.003	26.973	0.167	0.167	0.000	0.000	0.000	0.000
202	A	276	THR	0	-0.006	-0.002	21.431	0.435	0.435	0.000	0.000	0.000	0.000
203	A	277	GLY	0	0.059	0.037	21.660	-0.184	-0.184	0.000	0.000	0.000	0.000
204	A	278	SER	0	0.013	-0.003	22.495	-0.516	-0.516	0.000	0.000	0.000	0.000
205	A	279	LEU	0	-0.001	0.005	24.896	-0.595	-0.595	0.000	0.000	0.000	0.000
206	A	280	GLY	0	0.062	0.027	25.872	-0.517	-0.517	0.000	0.000	0.000	0.000
207	A	281	GLY	0	-0.020	-0.013	26.545	-0.382	-0.382	0.000	0.000	0.000	0.000
208	A	282	LEU	0	-0.063	-0.037	28.016	-0.469	-0.469	0.000	0.000	0.000	0.000
209	A	283	LEU	0	-0.017	-0.004	29.865	-0.405	-0.405	0.000	0.000	0.000	0.000
210	A	284	THR	0	0.007	0.006	29.215	-0.382	-0.382	0.000	0.000	0.000	0.000
211	A	285	PHE	0	-0.013	-0.001	31.907	-0.273	-0.273	0.000	0.000	0.000	0.000
212	A	286	ARG	1	0.843	0.936	33.644	-9.123	-9.123	0.000	0.000	0.000	0.000
213	A	287	SER	0	0.027	0.009	35.444	-0.179	-0.179	0.000	0.000	0.000	0.000
214	A	288	GLN	0	-0.010	0.006	33.978	-0.186	-0.186	0.000	0.000	0.000	0.000
215	A	289	ASP	-1	-0.781	-0.859	34.166	9.241	9.241	0.000	0.000	0.000	0.000
216	A	290	LEU	0	-0.006	0.013	37.600	-0.262	-0.262	0.000	0.000	0.000	0.000
217	A	291	ASP	-1	-0.759	-0.858	39.591	7.715	7.715	0.000	0.000	0.000	0.000
218	A	292	GLN	0	-0.015	-0.005	40.844	-0.161	-0.161	0.000	0.000	0.000	0.000
219	A	293	THR	0	-0.014	-0.026	40.848	-0.217	-0.217	0.000	0.000	0.000	0.000
220	A	294	ARG	1	0.951	0.977	43.430	-7.446	-7.446	0.000	0.000	0.000	0.000
221	A	295	ASN	0	0.011	0.009	45.346	-0.272	-0.272	0.000	0.000	0.000	0.000
222	A	296	THR	0	-0.018	-0.021	45.447	-0.188	-0.188	0.000	0.000	0.000	0.000
223	A	297	LEU	0	-0.030	-0.007	47.651	-0.157	-0.157	0.000	0.000	0.000	0.000
224	A	298	GLY	0	0.045	0.018	49.523	-0.152	-0.152	0.000	0.000	0.000	0.000
225	A	299	GLN	0	-0.045	-0.037	50.895	-0.066	-0.066	0.000	0.000	0.000	0.000
226	A	300	LEU	0	-0.028	-0.002	52.139	-0.142	-0.142	0.000	0.000	0.000	0.000
227	A	301	ALA	0	0.021	0.008	53.837	-0.130	-0.130	0.000	0.000	0.000	0.000
228	A	302	LEU	0	0.021	0.004	55.437	-0.116	-0.116	0.000	0.000	0.000	0.000
229	A	303	ALA	0	-0.002	-0.004	56.629	-0.116	-0.116	0.000	0.000	0.000	0.000
230	A	304	PHE	0	-0.051	-0.023	58.064	-0.109	-0.109	0.000	0.000	0.000	0.000
231	A	305	ALA	0	0.010	0.001	59.705	-0.107	-0.107	0.000	0.000	0.000	0.000
232	A	306	ASP	-1	-0.850	-0.941	61.301	5.171	5.171	0.000	0.000	0.000	0.000
233	A	307	ALA	0	-0.042	-0.010	62.609	-0.106	-0.106	0.000	0.000	0.000	0.000
234	A	308	PHE	0	0.034	0.007	63.999	-0.095	-0.095	0.000	0.000	0.000	0.000
235	A	309	ASN	0	0.026	0.010	65.382	-0.120	-0.120	0.000	0.000	0.000	0.000
236	A	310	ALA	0	-0.025	-0.015	66.933	-0.097	-0.097	0.000	0.000	0.000	0.000
237	A	311	GLN	0	-0.055	-0.032	68.472	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	312	HIS	0	0.013	0.013	69.909	-0.097	-0.097	0.000	0.000	0.000	0.000
239	A	313	THR	0	-0.056	-0.018	71.217	-0.092	-0.092	0.000	0.000	0.000	0.000
240	A	314	LYS	1	0.852	0.922	70.907	-4.610	-4.610	0.000	0.000	0.000	0.000
241	A	315	GLY	0	0.031	0.023	75.585	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	316	TYR	0	-0.063	-0.041	77.061	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	317	ASP	-1	-0.824	-0.909	78.063	4.095	4.095	0.000	0.000	0.000	0.000
244	A	318	ALA	0	-0.003	0.004	79.395	-0.051	-0.051	0.000	0.000	0.000	0.000
245	A	319	ASP	-1	-0.972	-0.980	81.769	3.898	3.898	0.000	0.000	0.000	0.000
246	A	320	GLY	0	-0.078	-0.041	83.059	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	321	ASN	0	0.001	0.009	81.371	-0.055	-0.055	0.000	0.000	0.000	0.000
248	A	322	LYS	1	0.920	0.971	77.643	-4.115	-4.115	0.000	0.000	0.000	0.000
249	A	323	GLY	0	0.047	0.033	75.549	0.018	0.018	0.000	0.000	0.000	0.000
250	A	324	LYS	1	0.948	0.966	73.236	-4.262	-4.262	0.000	0.000	0.000	0.000
251	A	325	ASP	-1	-0.887	-0.944	68.134	4.772	4.772	0.000	0.000	0.000	0.000
252	A	326	PHE	0	0.058	0.013	66.856	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	327	PHE	0	-0.020	-0.023	62.910	0.033	0.033	0.000	0.000	0.000	0.000
254	A	328	SER	0	-0.019	0.009	62.917	-0.082	-0.082	0.000	0.000	0.000	0.000
255	A	329	ILE	0	-0.015	-0.008	57.077	0.067	0.067	0.000	0.000	0.000	0.000
256	A	330	GLY	0	0.025	0.021	57.026	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	331	SER	0	-0.056	-0.043	57.871	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	332	PRO	0	-0.017	-0.009	54.767	0.092	0.092	0.000	0.000	0.000	0.000
259	A	333	VAL	0	-0.004	0.016	51.360	-0.078	-0.078	0.000	0.000	0.000	0.000
260	A	334	VAL	0	-0.028	-0.026	52.109	0.094	0.094	0.000	0.000	0.000	0.000
261	A	335	TYR	0	0.002	0.009	48.703	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	336	SER	0	0.023	-0.003	50.157	0.059	0.059	0.000	0.000	0.000	0.000
263	A	337	ASN	0	0.005	0.004	44.066	0.091	0.091	0.000	0.000	0.000	0.000
264	A	338	SER	0	-0.039	-0.023	44.948	-0.111	-0.111	0.000	0.000	0.000	0.000
265	A	339	ASN	0	0.002	-0.013	42.707	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	340	ASN	0	0.004	0.020	47.085	0.081	0.081	0.000	0.000	0.000	0.000
267	A	341	ALA	0	-0.019	0.007	50.546	0.001	0.001	0.000	0.000	0.000	0.000
268	A	342	ASP	-1	-0.789	-0.862	53.226	5.565	5.565	0.000	0.000	0.000	0.000
269	A	343	LYS	1	0.880	0.931	48.883	-6.473	-6.473	0.000	0.000	0.000	0.000
270	A	344	THR	0	-0.080	-0.071	54.286	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	345	VAL	0	0.014	0.030	56.222	-0.094	-0.094	0.000	0.000	0.000	0.000
272	A	346	SER	0	-0.019	-0.013	55.732	0.161	0.161	0.000	0.000	0.000	0.000
273	A	347	LEU	0	-0.021	0.001	54.161	-0.090	-0.090	0.000	0.000	0.000	0.000
274	A	348	THR	0	-0.019	-0.009	57.033	0.030	0.030	0.000	0.000	0.000	0.000
275	A	349	ALA	0	0.034	0.016	56.633	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	350	LYS	1	0.947	0.977	58.586	-4.945	-4.945	0.000	0.000	0.000	0.000
277	A	351	VAL	0	0.070	0.030	58.084	0.018	0.018	0.000	0.000	0.000	0.000
278	A	352	VAL	0	-0.107	-0.063	60.696	-0.104	-0.104	0.000	0.000	0.000	0.000
279	A	353	ASP	-1	-0.836	-0.913	61.445	5.120	5.120	0.000	0.000	0.000	0.000
280	A	354	SER	0	0.032	0.014	59.358	0.090	0.090	0.000	0.000	0.000	0.000
281	A	355	THR	0	-0.058	-0.021	58.188	0.105	0.105	0.000	0.000	0.000	0.000
282	A	356	LYS	1	0.913	0.944	57.118	-5.191	-5.191	0.000	0.000	0.000	0.000
283	A	357	VAL	0	-0.008	0.017	53.960	0.090	0.090	0.000	0.000	0.000	0.000
284	A	358	GLN	0	0.001	-0.001	50.128	0.140	0.140	0.000	0.000	0.000	0.000
285	A	359	ALA	0	-0.013	0.011	47.545	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	360	THR	0	-0.012	-0.031	46.013	0.254	0.254	0.000	0.000	0.000	0.000
287	A	361	ASP	-1	-0.867	-0.921	45.335	6.871	6.871	0.000	0.000	0.000	0.000
288	A	362	TYR	0	-0.054	-0.091	46.925	0.039	0.039	0.000	0.000	0.000	0.000
289	A	363	LYS	1	0.940	0.981	43.235	-7.261	-7.261	0.000	0.000	0.000	0.000
290	A	364	ILE	0	-0.020	-0.011	46.921	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	365	VAL	0	-0.016	-0.031	46.795	0.053	0.053	0.000	0.000	0.000	0.000
292	A	366	PHE	0	-0.010	0.023	50.184	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	367	ASP	-1	-0.783	-0.886	51.664	6.028	6.028	0.000	0.000	0.000	0.000
294	A	368	GLY	0	-0.029	-0.041	52.736	0.007	0.007	0.000	0.000	0.000	0.000
295	A	369	THR	0	-0.052	-0.011	55.991	-0.159	-0.159	0.000	0.000	0.000	0.000
296	A	370	ASP	-1	-0.918	-0.972	55.488	5.458	5.458	0.000	0.000	0.000	0.000
297	A	371	TRP	0	-0.005	-0.014	54.055	0.108	0.108	0.000	0.000	0.000	0.000
298	A	372	GLN	0	0.007	0.017	49.637	0.020	0.020	0.000	0.000	0.000	0.000
299	A	373	VAL	0	0.012	0.019	49.785	0.093	0.093	0.000	0.000	0.000	0.000
300	A	374	THR	0	-0.031	-0.020	43.364	0.066	0.066	0.000	0.000	0.000	0.000
301	A	375	ARG	1	0.827	0.895	46.195	-6.417	-6.417	0.000	0.000	0.000	0.000
302	A	376	THR	0	-0.021	-0.024	42.006	0.097	0.097	0.000	0.000	0.000	0.000
303	A	377	ALA	0	0.018	0.018	41.360	0.188	0.188	0.000	0.000	0.000	0.000
304	A	378	ASP	-1	-0.819	-0.888	41.540	7.152	7.152	0.000	0.000	0.000	0.000
305	A	379	ASN	0	-0.071	-0.033	38.537	0.152	0.152	0.000	0.000	0.000	0.000
306	A	380	THR	0	-0.054	-0.036	42.252	-0.096	-0.096	0.000	0.000	0.000	0.000
307	A	381	THR	0	-0.021	-0.021	44.840	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	382	PHE	0	-0.050	-0.024	47.573	-0.064	-0.064	0.000	0.000	0.000	0.000
309	A	383	THR	0	0.005	-0.010	51.161	0.034	0.034	0.000	0.000	0.000	0.000
310	A	384	ALA	0	-0.031	-0.014	53.881	-0.061	-0.061	0.000	0.000	0.000	0.000
311	A	385	THR	0	0.030	0.024	56.246	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	386	LYS	1	0.917	0.954	59.877	-5.245	-5.245	0.000	0.000	0.000	0.000
313	A	387	ASP	-1	-0.765	-0.880	62.487	4.890	4.890	0.000	0.000	0.000	0.000
314	A	388	ALA	0	0.010	-0.002	65.614	0.000	0.000	0.000	0.000	0.000	0.000
315	A	389	ASP	-1	-0.966	-0.971	67.523	4.605	4.605	0.000	0.000	0.000	0.000
316	A	390	GLY	0	-0.073	-0.038	64.939	0.026	0.026	0.000	0.000	0.000	0.000
317	A	391	LYS	1	0.844	0.915	62.422	-4.864	-4.864	0.000	0.000	0.000	0.000
318	A	392	LEU	0	0.010	0.008	55.982	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	393	GLU	-1	-0.892	-0.947	59.560	5.102	5.102	0.000	0.000	0.000	0.000
320	A	394	ILE	0	-0.016	-0.014	53.176	0.068	0.068	0.000	0.000	0.000	0.000
321	A	395	ASP	-1	-0.726	-0.772	52.233	6.117	6.117	0.000	0.000	0.000	0.000
322	A	396	GLY	0	0.039	0.013	55.873	0.020	0.020	0.000	0.000	0.000	0.000
323	A	397	LEU	0	-0.030	-0.014	54.437	-0.076	-0.076	0.000	0.000	0.000	0.000
324	A	398	LYS	1	0.868	0.943	59.002	-5.033	-5.033	0.000	0.000	0.000	0.000
325	A	399	VAL	0	0.007	-0.013	55.957	0.015	0.015	0.000	0.000	0.000	0.000
326	A	400	THR	0	-0.034	-0.016	59.286	-0.095	-0.095	0.000	0.000	0.000	0.000
327	A	401	VAL	0	0.032	0.001	57.677	0.065	0.065	0.000	0.000	0.000	0.000
328	A	402	GLY	0	-0.001	0.018	60.180	0.020	0.020	0.000	0.000	0.000	0.000
329	A	403	THR	0	-0.049	-0.040	62.696	-0.034	-0.034	0.000	0.000	0.000	0.000
330	A	404	GLY	0	0.073	0.025	60.580	0.017	0.017	0.000	0.000	0.000	0.000
331	A	405	ALA	0	-0.046	-0.002	56.674	0.075	0.075	0.000	0.000	0.000	0.000
332	A	406	GLN	0	0.044	0.022	54.497	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	407	LYS	1	0.898	0.940	50.380	-6.201	-6.201	0.000	0.000	0.000	0.000
334	A	408	ASN	0	-0.092	-0.060	48.161	0.070	0.070	0.000	0.000	0.000	0.000
335	A	409	ASP	-1	-0.779	-0.859	48.852	6.252	6.252	0.000	0.000	0.000	0.000
336	A	410	SER	0	-0.049	-0.058	46.923	0.080	0.080	0.000	0.000	0.000	0.000
337	A	411	PHE	0	-0.023	-0.013	49.146	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	412	LEU	0	-0.017	-0.006	44.877	0.069	0.069	0.000	0.000	0.000	0.000
339	A	413	LEU	0	-0.017	0.000	48.454	-0.081	-0.081	0.000	0.000	0.000	0.000
340	A	414	LYS	1	0.904	0.940	45.361	-6.996	-6.996	0.000	0.000	0.000	0.000
341	A	415	PRO	0	-0.016	-0.005	50.002	-0.118	-0.118	0.000	0.000	0.000	0.000
342	A	416	VAL	0	0.069	0.017	50.046	-0.108	-0.108	0.000	0.000	0.000	0.000
343	A	417	SER	0	0.010	0.024	48.127	0.001	0.001	0.000	0.000	0.000	0.000
344	A	418	ASN	0	0.031	0.005	49.958	0.155	0.155	0.000	0.000	0.000	0.000
345	A	419	ALA	0	0.003	0.024	53.009	-0.108	-0.108	0.000	0.000	0.000	0.000
346	A	420	ILE	0	0.050	0.010	51.382	-0.124	-0.124	0.000	0.000	0.000	0.000
347	A	421	VAL	0	-0.037	-0.004	52.764	-0.055	-0.055	0.000	0.000	0.000	0.000
348	A	422	ASP	-1	-0.908	-0.954	54.710	5.616	5.616	0.000	0.000	0.000	0.000
349	A	423	MET	0	-0.074	-0.006	57.739	-0.078	-0.078	0.000	0.000	0.000	0.000
350	A	424	ASN	0	-0.048	-0.054	59.467	0.073	0.073	0.000	0.000	0.000	0.000
351	A	425	VAL	0	0.036	0.027	62.559	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	426	LYS	1	0.869	0.930	65.579	-4.841	-4.841	0.000	0.000	0.000	0.000
353	A	427	VAL	0	0.001	0.020	68.629	-0.068	-0.068	0.000	0.000	0.000	0.000
354	A	428	THR	0	-0.009	-0.008	70.275	0.019	0.019	0.000	0.000	0.000	0.000
355	A	429	ASN	0	0.043	0.022	72.005	0.001	0.001	0.000	0.000	0.000	0.000
356	A	430	GLU	-1	-0.832	-0.936	74.817	4.167	4.167	0.000	0.000	0.000	0.000
357	A	431	ALA	0	0.073	0.032	75.778	0.008	0.008	0.000	0.000	0.000	0.000
358	A	432	GLU	-1	-0.949	-0.998	75.767	4.258	4.258	0.000	0.000	0.000	0.000
359	A	433	ILE	0	-0.065	-0.024	71.913	0.046	0.046	0.000	0.000	0.000	0.000
360	A	434	ALA	0	0.006	-0.006	74.468	-0.069	-0.069	0.000	0.000	0.000	0.000
361	A	435	MET	0	-0.030	0.006	73.919	0.059	0.059	0.000	0.000	0.000	0.000
362	A	436	ALA	0	0.017	0.035	76.644	0.007	0.007	0.000	0.000	0.000	0.000
363	A	437	SER	0	-0.038	-0.041	78.925	0.058	0.058	0.000	0.000	0.000	0.000
364	A	438	GLU	-1	-0.982	-0.985	79.959	3.850	3.850	0.000	0.000	0.000	0.000
365	A	439	SER	0	-0.039	-0.028	83.443	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	440	LYS	1	0.952	0.978	84.832	-3.823	-3.823	0.000	0.000	0.000	0.000
367	A	441	LEU	0	-0.063	-0.015	86.468	-0.078	-0.078	0.000	0.000	0.000	0.000
368	A	450	SER	0	-0.003	-0.003	82.017	0.008	0.008	0.000	0.000	0.000	0.000
369	A	451	ASP	-1	-0.807	-0.916	81.281	4.025	4.025	0.000	0.000	0.000	0.000
370	A	452	ASN	0	-0.005	-0.024	77.299	0.009	0.009	0.000	0.000	0.000	0.000
371	A	453	ARG	1	0.981	0.987	76.528	-3.911	-3.911	0.000	0.000	0.000	0.000
372	A	454	ASN	0	-0.024	-0.003	73.506	0.057	0.057	0.000	0.000	0.000	0.000
373	A	455	GLY	0	0.063	0.010	73.043	0.074	0.074	0.000	0.000	0.000	0.000
374	A	456	GLN	0	-0.076	-0.046	71.166	0.036	0.036	0.000	0.000	0.000	0.000
375	A	457	ALA	0	0.009	0.013	71.142	0.063	0.063	0.000	0.000	0.000	0.000
376	A	458	LEU	0	-0.050	-0.025	68.754	0.082	0.082	0.000	0.000	0.000	0.000
377	A	459	LEU	0	-0.007	-0.003	66.539	0.102	0.102	0.000	0.000	0.000	0.000
378	A	460	ASP	-1	-0.844	-0.916	66.570	4.693	4.693	0.000	0.000	0.000	0.000
379	A	461	LEU	0	-0.081	-0.033	64.133	0.078	0.078	0.000	0.000	0.000	0.000
380	A	462	GLN	0	-0.067	-0.033	61.455	0.166	0.166	0.000	0.000	0.000	0.000
381	A	463	ASN	0	-0.043	-0.024	61.211	0.155	0.155	0.000	0.000	0.000	0.000
382	A	464	SER	0	-0.003	0.020	62.547	0.014	0.014	0.000	0.000	0.000	0.000
383	A	465	ASN	0	-0.010	-0.009	58.444	0.115	0.115	0.000	0.000	0.000	0.000
384	A	466	VAL	0	0.012	-0.003	59.507	0.009	0.009	0.000	0.000	0.000	0.000
385	A	467	VAL	0	0.017	0.011	53.347	0.018	0.018	0.000	0.000	0.000	0.000
386	A	468	GLY	0	-0.020	-0.017	53.987	0.072	0.072	0.000	0.000	0.000	0.000
387	A	469	GLY	0	-0.009	0.009	55.018	0.022	0.022	0.000	0.000	0.000	0.000
388	A	470	ASN	0	-0.045	-0.040	52.264	-0.085	-0.085	0.000	0.000	0.000	0.000
389	A	471	LYS	1	0.967	0.997	49.450	-6.315	-6.315	0.000	0.000	0.000	0.000
390	A	472	THR	0	0.076	0.058	55.455	-0.031	-0.031	0.000	0.000	0.000	0.000
391	A	473	PHE	0	0.032	0.000	55.494	0.123	0.123	0.000	0.000	0.000	0.000
392	A	474	ASN	0	0.011	0.000	54.642	0.142	0.142	0.000	0.000	0.000	0.000
393	A	475	ASP	-1	-0.826	-0.908	53.120	5.936	5.936	0.000	0.000	0.000	0.000
394	A	476	ALA	0	-0.056	-0.010	51.191	0.172	0.172	0.000	0.000	0.000	0.000
395	A	477	TYR	0	0.032	0.008	48.672	0.144	0.144	0.000	0.000	0.000	0.000
396	A	478	ALA	0	0.012	0.009	48.741	0.161	0.161	0.000	0.000	0.000	0.000
397	A	479	THR	0	-0.013	-0.034	46.308	0.152	0.152	0.000	0.000	0.000	0.000
398	A	480	LEU	0	0.007	0.027	44.095	0.178	0.178	0.000	0.000	0.000	0.000
399	A	481	VAL	0	0.007	0.000	43.937	0.201	0.201	0.000	0.000	0.000	0.000
400	A	482	SER	0	-0.028	-0.011	43.216	0.218	0.218	0.000	0.000	0.000	0.000
401	A	483	ASP	-1	-0.927	-0.966	41.338	7.613	7.613	0.000	0.000	0.000	0.000
402	A	484	VAL	0	-0.043	-0.028	39.269	0.297	0.297	0.000	0.000	0.000	0.000
403	A	485	GLY	0	0.065	0.041	38.325	0.278	0.278	0.000	0.000	0.000	0.000
404	A	486	ASN	0	-0.022	-0.024	37.819	0.344	0.344	0.000	0.000	0.000	0.000
405	A	487	LYS	1	0.837	0.924	34.409	-8.436	-8.436	0.000	0.000	0.000	0.000
406	A	488	THR	0	0.030	0.006	33.657	0.471	0.471	0.000	0.000	0.000	0.000
407	A	489	SER	0	-0.029	-0.017	33.009	0.462	0.462	0.000	0.000	0.000	0.000
408	A	490	THR	0	0.029	0.010	30.734	0.368	0.368	0.000	0.000	0.000	0.000
409	A	491	LEU	0	-0.014	-0.011	28.715	0.491	0.491	0.000	0.000	0.000	0.000
410	A	492	LYS	1	0.988	1.011	28.142	-9.601	-9.601	0.000	0.000	0.000	0.000
411	A	493	THR	0	-0.013	0.018	27.643	0.483	0.483	0.000	0.000	0.000	0.000
412	A	494	SER	0	0.016	0.003	25.121	0.591	0.591	0.000	0.000	0.000	0.000
413	A	495	SER	0	-0.033	-0.007	23.573	0.698	0.698	0.000	0.000	0.000	0.000
414	A	496	THR	0	-0.015	-0.023	23.053	0.584	0.584	0.000	0.000	0.000	0.000
415	A	497	THR	0	-0.021	-0.017	21.121	0.597	0.597	0.000	0.000	0.000	0.000
416	A	498	GLN	0	0.003	0.001	17.121	1.754	1.754	0.000	0.000	0.000	0.000
417	A	499	ALA	0	0.032	0.012	18.124	1.117	1.117	0.000	0.000	0.000	0.000
418	A	500	ASN	0	-0.053	-0.035	18.298	0.881	0.881	0.000	0.000	0.000	0.000
419	A	501	VAL	0	0.034	0.031	14.386	1.018	1.018	0.000	0.000	0.000	0.000
420	A	502	VAL	0	0.016	0.011	13.789	1.667	1.667	0.000	0.000	0.000	0.000
421	A	503	LYS	1	0.946	0.973	13.288	-14.125	-14.125	0.000	0.000	0.000	0.000
422	A	504	GLN	0	-0.084	-0.048	13.804	0.175	0.175	0.000	0.000	0.000	0.000
423	A	505	LEU	0	0.023	0.009	9.383	1.151	1.151	0.000	0.000	0.000	0.000
424	A	506	TYR	0	0.045	0.027	8.757	2.987	2.987	0.000	0.000	0.000	0.000
425	A	507	LYS	1	0.934	0.968	9.151	-17.998	-17.998	0.000	0.000	0.000	0.000
426	A	508	GLN	0	-0.037	-0.035	8.264	2.356	2.356	0.000	0.000	0.000	0.000
427	A	509	GLN	0	0.017	0.023	4.363	3.959	4.170	-0.001	-0.035	-0.174	0.000
428	A	510	GLN	0	-0.068	-0.026	4.976	4.038	4.199	-0.001	-0.001	-0.158	0.000
429	A	511	SER	0	-0.024	0.003	5.795	-2.878	-2.878	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)