FMO DATABASE

FMODB ID: N9N4Q

Calculation Name: 2GW1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GW1

Chain ID: A

ChEMBL ID:

UniProt ID: P07213

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	486
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9214257.29446
FMO2-HF: Nuclear repulsion	9018856.508302
FMO2-HF: Total energy	-195400.786158
FMO2-MP2: Total energy	-195974.355793

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:94:GLU)

Summations of interaction energy for fragment #1(A:94: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.
16.283	21.213	3.446	-3.554	-4.819	0.017

Interaction energy analysis for fragmet #1(A:94:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.962

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	96	ASP	-1	-0.821	-0.941	3.417	33.072	35.107	0.042	-0.763	-1.313	0.002
4	A	97	LYS	1	0.957	0.994	1.931	-60.459	-57.969	3.397	-2.711	-3.175	0.015
5	A	98	TYR	0	-0.005	-0.039	3.837	-5.970	-5.565	0.007	-0.080	-0.331	0.000
6	A	99	ALA	0	0.067	0.034	6.612	-3.936	-3.936	0.000	0.000	0.000	0.000
7	A	100	LEU	0	-0.063	-0.023	7.160	-2.853	-2.853	0.000	0.000	0.000	0.000
8	A	101	ALA	0	-0.025	-0.001	7.879	-2.471	-2.471	0.000	0.000	0.000	0.000
9	A	102	LEU	0	-0.055	-0.003	9.604	-2.403	-2.403	0.000	0.000	0.000	0.000
10	A	103	LYS	1	1.016	1.020	11.971	-22.413	-22.413	0.000	0.000	0.000	0.000
11	A	104	ASP	-1	-0.893	-0.951	11.669	21.433	21.433	0.000	0.000	0.000	0.000
12	A	105	LYS	1	0.941	0.967	13.788	-21.502	-21.502	0.000	0.000	0.000	0.000
13	A	106	GLY	0	0.028	0.007	15.673	-1.145	-1.145	0.000	0.000	0.000	0.000
14	A	107	ASN	0	0.024	0.013	16.868	-1.351	-1.351	0.000	0.000	0.000	0.000
15	A	108	GLN	0	-0.055	-0.011	18.669	-0.269	-0.269	0.000	0.000	0.000	0.000
16	A	109	PHE	0	-0.051	-0.024	19.633	-0.668	-0.668	0.000	0.000	0.000	0.000
17	A	110	PHE	0	0.021	0.036	21.775	-0.524	-0.524	0.000	0.000	0.000	0.000
18	A	111	ARG	1	0.962	0.978	20.366	-14.401	-14.401	0.000	0.000	0.000	0.000
19	A	112	ASN	0	-0.072	-0.047	24.704	-0.255	-0.255	0.000	0.000	0.000	0.000
20	A	113	LYS	1	0.975	0.985	26.932	-10.211	-10.211	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.796	0.941	25.293	-12.016	-12.016	0.000	0.000	0.000	0.000
22	A	115	TYR	0	0.098	0.005	25.180	0.433	0.433	0.000	0.000	0.000	0.000
23	A	116	ASP	-1	-0.881	-0.937	24.781	11.185	11.185	0.000	0.000	0.000	0.000
24	A	117	ASP	-1	-0.874	-0.925	22.740	12.760	12.760	0.000	0.000	0.000	0.000
25	A	118	ALA	0	-0.017	-0.021	20.250	0.644	0.644	0.000	0.000	0.000	0.000
26	A	119	ILE	0	0.026	0.018	19.808	0.806	0.806	0.000	0.000	0.000	0.000
27	A	120	LYS	1	1.014	1.017	19.920	-12.479	-12.479	0.000	0.000	0.000	0.000
28	A	121	TYR	0	-0.016	-0.017	15.014	1.026	1.026	0.000	0.000	0.000	0.000
29	A	122	TYR	0	-0.046	-0.049	15.309	1.026	1.026	0.000	0.000	0.000	0.000
30	A	123	ASN	0	-0.013	-0.032	16.324	0.175	0.175	0.000	0.000	0.000	0.000
31	A	124	TRP	0	0.024	0.002	14.514	0.098	0.098	0.000	0.000	0.000	0.000
32	A	125	ALA	0	-0.013	-0.003	11.750	1.232	1.232	0.000	0.000	0.000	0.000
33	A	126	LEU	0	-0.047	-0.025	11.714	1.182	1.182	0.000	0.000	0.000	0.000
34	A	127	GLU	-1	-0.932	-0.949	12.742	17.039	17.039	0.000	0.000	0.000	0.000
35	A	128	LEU	0	-0.154	-0.042	7.298	1.308	1.308	0.000	0.000	0.000	0.000
36	A	129	LYS	1	0.939	0.951	8.513	-21.240	-21.240	0.000	0.000	0.000	0.000
37	A	130	GLU	-1	-0.798	-0.898	10.517	14.909	14.909	0.000	0.000	0.000	0.000
38	A	131	ASP	-1	-0.938	-0.972	12.350	18.429	18.429	0.000	0.000	0.000	0.000
39	A	132	PRO	0	0.120	0.053	14.324	-0.331	-0.331	0.000	0.000	0.000	0.000
40	A	133	VAL	0	-0.058	-0.029	15.829	-0.748	-0.748	0.000	0.000	0.000	0.000
41	A	134	PHE	0	-0.027	-0.010	11.099	-0.276	-0.276	0.000	0.000	0.000	0.000
42	A	135	TYR	0	0.034	0.017	17.100	-0.585	-0.585	0.000	0.000	0.000	0.000
43	A	136	SER	0	-0.036	-0.011	20.355	-0.723	-0.723	0.000	0.000	0.000	0.000
44	A	137	ASN	0	-0.005	-0.019	17.736	-1.190	-1.190	0.000	0.000	0.000	0.000
45	A	138	LEU	0	-0.019	0.010	19.907	-0.446	-0.446	0.000	0.000	0.000	0.000
46	A	139	SER	0	0.014	0.011	22.657	-0.523	-0.523	0.000	0.000	0.000	0.000
47	A	140	ALA	0	-0.017	-0.015	24.340	-0.426	-0.426	0.000	0.000	0.000	0.000
48	A	141	CYS	0	-0.023	-0.009	24.269	-0.292	-0.292	0.000	0.000	0.000	0.000
49	A	142	TYR	0	0.030	-0.016	24.616	-0.335	-0.335	0.000	0.000	0.000	0.000
50	A	143	VAL	0	0.007	0.012	28.606	-0.350	-0.350	0.000	0.000	0.000	0.000
51	A	144	SER	0	-0.015	-0.006	29.361	-0.182	-0.182	0.000	0.000	0.000	0.000
52	A	145	VAL	0	-0.043	-0.012	29.291	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	146	GLY	0	0.034	0.028	32.033	-0.266	-0.266	0.000	0.000	0.000	0.000
54	A	147	ASP	-1	-0.901	-0.947	31.022	9.412	9.412	0.000	0.000	0.000	0.000
55	A	148	LEU	0	0.062	0.010	31.696	0.292	0.292	0.000	0.000	0.000	0.000
56	A	149	LYS	1	0.986	0.986	32.770	-8.123	-8.123	0.000	0.000	0.000	0.000
57	A	150	LYS	1	0.932	0.991	25.761	-11.028	-11.028	0.000	0.000	0.000	0.000
58	A	151	VAL	0	-0.049	-0.006	28.390	0.387	0.387	0.000	0.000	0.000	0.000
59	A	152	VAL	0	0.034	0.003	28.770	0.251	0.251	0.000	0.000	0.000	0.000
60	A	153	GLU	-1	-0.865	-0.910	26.298	11.159	11.159	0.000	0.000	0.000	0.000
61	A	154	MET	0	-0.069	-0.042	23.769	0.499	0.499	0.000	0.000	0.000	0.000
62	A	155	SER	0	0.032	0.003	24.242	0.431	0.431	0.000	0.000	0.000	0.000
63	A	156	THR	0	-0.023	-0.019	25.976	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	157	LYS	1	0.923	0.978	22.392	-11.985	-11.985	0.000	0.000	0.000	0.000
65	A	158	ALA	0	-0.027	-0.018	21.392	0.403	0.403	0.000	0.000	0.000	0.000
66	A	159	LEU	0	-0.021	-0.014	22.322	0.227	0.227	0.000	0.000	0.000	0.000
67	A	160	GLU	-1	-0.975	-0.988	24.177	10.941	10.941	0.000	0.000	0.000	0.000
68	A	161	LEU	0	-0.073	-0.027	18.042	0.171	0.171	0.000	0.000	0.000	0.000
69	A	162	LYS	1	0.769	0.889	20.112	-12.594	-12.594	0.000	0.000	0.000	0.000
70	A	163	PRO	0	0.061	0.030	22.482	-0.174	-0.174	0.000	0.000	0.000	0.000
71	A	164	ASP	-1	-0.821	-0.899	24.030	11.808	11.808	0.000	0.000	0.000	0.000
72	A	165	TYR	0	-0.007	-0.041	20.135	0.594	0.594	0.000	0.000	0.000	0.000
73	A	166	SER	0	0.117	0.060	25.895	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	167	LYS	1	0.932	0.973	22.550	-12.905	-12.905	0.000	0.000	0.000	0.000
75	A	168	VAL	0	-0.068	-0.017	23.968	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	169	LEU	0	0.046	0.024	27.304	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	170	LEU	0	0.056	0.016	30.205	-0.234	-0.234	0.000	0.000	0.000	0.000
78	A	171	ARG	1	0.858	0.931	24.838	-11.505	-11.505	0.000	0.000	0.000	0.000
79	A	172	ARG	1	0.841	0.904	30.320	-9.539	-9.539	0.000	0.000	0.000	0.000
80	A	173	ALA	0	0.040	0.028	32.146	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	174	SER	0	-0.011	-0.003	34.779	-0.310	-0.310	0.000	0.000	0.000	0.000
82	A	175	ALA	0	0.013	-0.002	32.900	-0.148	-0.148	0.000	0.000	0.000	0.000
83	A	176	ASN	0	-0.009	-0.022	34.999	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	177	GLU	-1	-0.750	-0.820	37.135	7.194	7.194	0.000	0.000	0.000	0.000
85	A	178	GLY	0	0.038	0.019	38.500	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	179	LEU	0	-0.093	-0.059	35.730	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	180	GLY	0	0.035	0.018	39.944	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	181	LYS	1	0.883	0.952	38.077	-7.863	-7.863	0.000	0.000	0.000	0.000
89	A	182	PHE	0	0.048	0.008	40.736	0.130	0.130	0.000	0.000	0.000	0.000
90	A	183	ALA	0	0.019	0.014	42.510	0.055	0.055	0.000	0.000	0.000	0.000
91	A	184	ASP	-1	-0.889	-0.952	37.496	7.831	7.831	0.000	0.000	0.000	0.000
92	A	185	ALA	0	-0.007	0.006	38.190	0.172	0.172	0.000	0.000	0.000	0.000
93	A	186	MET	0	-0.006	0.016	39.112	0.025	0.025	0.000	0.000	0.000	0.000
94	A	187	PHE	0	0.006	0.034	34.968	0.022	0.022	0.000	0.000	0.000	0.000
95	A	188	ASP	-1	-0.784	-0.899	34.094	8.898	8.898	0.000	0.000	0.000	0.000
96	A	189	LEU	0	-0.010	-0.014	35.632	0.161	0.161	0.000	0.000	0.000	0.000
97	A	190	SER	0	0.010	-0.008	37.882	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	191	VAL	0	-0.071	-0.020	33.765	0.012	0.012	0.000	0.000	0.000	0.000
99	A	192	LEU	0	-0.071	-0.058	32.320	0.190	0.190	0.000	0.000	0.000	0.000
100	A	193	SER	0	-0.069	-0.040	35.234	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	194	LEU	0	-0.063	-0.018	37.113	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	195	ASN	0	0.019	0.006	31.938	0.048	0.048	0.000	0.000	0.000	0.000
103	A	196	GLY	0	-0.052	-0.013	32.099	0.061	0.061	0.000	0.000	0.000	0.000
104	A	197	ASP	-1	-0.862	-0.927	32.685	8.485	8.485	0.000	0.000	0.000	0.000
105	A	198	PHE	0	-0.114	-0.063	31.053	0.112	0.112	0.000	0.000	0.000	0.000
106	A	199	ASN	0	0.060	0.010	35.788	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	200	ASP	-1	-0.819	-0.876	39.358	7.722	7.722	0.000	0.000	0.000	0.000
108	A	201	ALA	0	-0.007	-0.010	42.016	0.023	0.023	0.000	0.000	0.000	0.000
109	A	202	SER	0	-0.093	-0.068	39.089	0.009	0.009	0.000	0.000	0.000	0.000
110	A	203	ILE	0	0.006	-0.008	37.381	0.058	0.058	0.000	0.000	0.000	0.000
111	A	204	GLU	-1	-0.881	-0.934	40.439	7.121	7.121	0.000	0.000	0.000	0.000
112	A	205	PRO	0	0.035	0.024	43.239	-0.093	-0.093	0.000	0.000	0.000	0.000
113	A	206	MET	0	-0.054	-0.021	37.285	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	207	LEU	0	0.020	0.024	41.514	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	208	GLU	-1	-0.884	-0.929	43.931	6.294	6.294	0.000	0.000	0.000	0.000
116	A	209	ARG	1	0.821	0.872	41.250	-7.371	-7.371	0.000	0.000	0.000	0.000
117	A	210	ASN	0	-0.045	-0.044	41.429	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	211	LEU	0	0.076	0.003	45.265	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	212	ASN	0	-0.050	-0.016	47.776	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	213	LYS	1	0.917	0.960	44.854	-6.955	-6.955	0.000	0.000	0.000	0.000
121	A	214	GLN	0	-0.023	-0.018	46.467	0.063	0.063	0.000	0.000	0.000	0.000
122	A	215	ALA	0	-0.008	-0.012	48.791	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	216	MET	0	0.002	0.006	52.309	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	217	SER	0	-0.039	-0.020	49.572	-0.119	-0.119	0.000	0.000	0.000	0.000
125	A	218	LYS	1	0.954	0.960	49.638	-6.183	-6.183	0.000	0.000	0.000	0.000
126	A	219	LEU	0	0.022	0.020	53.407	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.939	0.964	54.958	-5.722	-5.722	0.000	0.000	0.000	0.000
128	A	221	GLU	-1	-0.985	-0.972	52.517	5.855	5.855	0.000	0.000	0.000	0.000
129	A	222	LYS	1	0.863	0.943	56.807	-5.206	-5.206	0.000	0.000	0.000	0.000
130	A	250	ASN	0	-0.006	-0.021	70.499	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	251	LEU	0	0.015	0.005	69.894	0.046	0.046	0.000	0.000	0.000	0.000
132	A	252	PRO	0	-0.010	0.005	65.897	0.049	0.049	0.000	0.000	0.000	0.000
133	A	253	SER	0	0.006	0.016	62.615	0.007	0.007	0.000	0.000	0.000	0.000
134	A	254	VAL	0	0.086	0.048	64.592	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	255	THR	0	-0.034	-0.037	60.377	0.002	0.002	0.000	0.000	0.000	0.000
136	A	256	SER	0	-0.103	-0.054	63.290	0.003	0.003	0.000	0.000	0.000	0.000
137	A	257	MET	0	0.037	0.034	64.335	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	258	ALA	0	0.007	0.007	65.212	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	259	SER	0	-0.095	-0.058	63.044	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	260	PHE	0	-0.014	-0.002	65.095	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	261	PHE	0	0.008	-0.027	67.958	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	262	GLY	0	-0.025	-0.005	67.913	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	263	ILE	0	-0.042	-0.001	67.190	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	264	PHE	0	-0.060	-0.029	70.085	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	265	LYS	1	0.976	1.000	73.565	-3.956	-3.956	0.000	0.000	0.000	0.000
146	A	266	PRO	0	0.000	-0.032	74.328	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	267	GLU	-1	-0.935	-0.949	76.991	3.855	3.855	0.000	0.000	0.000	0.000
148	A	268	LEU	0	0.015	-0.038	78.897	0.024	0.024	0.000	0.000	0.000	0.000
149	A	269	THR	0	-0.073	-0.031	82.619	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	270	PHE	0	0.074	0.029	86.138	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	271	ALA	0	0.054	0.023	88.022	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	272	ASN	0	-0.054	-0.037	91.661	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	273	TYR	0	-0.010	-0.012	89.632	0.000	0.000	0.000	0.000	0.000	0.000
154	A	274	ASP	-1	-0.876	-0.981	91.780	3.452	3.452	0.000	0.000	0.000	0.000
155	A	275	GLU	-1	-0.876	-0.901	93.485	3.269	3.269	0.000	0.000	0.000	0.000
156	A	276	SER	0	-0.062	-0.005	95.404	0.022	0.022	0.000	0.000	0.000	0.000
157	A	277	ASN	0	-0.093	-0.094	94.678	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	278	GLU	-1	-0.931	-0.975	92.351	3.482	3.482	0.000	0.000	0.000	0.000
159	A	279	ALA	0	0.044	0.029	90.786	0.048	0.048	0.000	0.000	0.000	0.000
160	A	280	ASP	-1	-0.748	-0.863	89.797	3.522	3.522	0.000	0.000	0.000	0.000
161	A	281	LYS	1	0.919	0.972	89.264	-3.456	-3.456	0.000	0.000	0.000	0.000
162	A	282	GLU	-1	-0.870	-0.935	85.906	3.804	3.804	0.000	0.000	0.000	0.000
163	A	283	LEU	0	0.002	0.006	84.733	0.062	0.062	0.000	0.000	0.000	0.000
164	A	284	MET	0	-0.017	0.004	84.243	0.074	0.074	0.000	0.000	0.000	0.000
165	A	285	ASN	0	-0.062	-0.012	81.352	0.057	0.057	0.000	0.000	0.000	0.000
166	A	286	GLY	0	0.119	0.062	80.369	0.059	0.059	0.000	0.000	0.000	0.000
167	A	287	LEU	0	-0.020	-0.009	79.399	0.062	0.062	0.000	0.000	0.000	0.000
168	A	288	SER	0	-0.057	-0.032	79.575	0.054	0.054	0.000	0.000	0.000	0.000
169	A	289	ASN	0	-0.059	-0.059	76.412	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	290	LEU	0	0.017	0.048	74.346	0.064	0.064	0.000	0.000	0.000	0.000
171	A	291	TYR	0	-0.019	0.003	73.641	0.062	0.062	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.901	0.966	73.434	-4.199	-4.199	0.000	0.000	0.000	0.000
173	A	293	ARG	1	0.870	0.964	66.922	-4.685	-4.685	0.000	0.000	0.000	0.000
174	A	294	SER	0	0.065	0.025	68.709	-0.066	-0.066	0.000	0.000	0.000	0.000
175	A	295	PRO	0	0.084	0.026	66.300	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	296	GLU	-1	-0.914	-0.932	68.820	4.346	4.346	0.000	0.000	0.000	0.000
177	A	297	SER	0	-0.061	-0.055	71.745	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	298	TYR	0	0.038	-0.009	68.605	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	299	ASP	-1	-0.892	-0.944	71.424	4.469	4.469	0.000	0.000	0.000	0.000
180	A	300	LYS	1	0.901	0.943	74.321	-4.062	-4.062	0.000	0.000	0.000	0.000
181	A	301	ALA	0	-0.016	-0.006	76.576	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	302	ASP	-1	-0.884	-0.934	76.166	4.118	4.118	0.000	0.000	0.000	0.000
183	A	303	GLU	-1	-0.925	-0.958	78.243	3.917	3.917	0.000	0.000	0.000	0.000
184	A	304	SER	0	-0.011	-0.002	80.743	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	305	PHE	0	0.025	0.003	78.588	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	306	THR	0	-0.041	-0.033	81.052	-0.064	-0.064	0.000	0.000	0.000	0.000
187	A	307	LYS	1	0.843	0.936	83.924	-3.729	-3.729	0.000	0.000	0.000	0.000
188	A	308	ALA	0	0.029	0.000	86.182	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	309	ALA	0	-0.015	-0.005	86.202	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	310	ARG	1	0.919	0.948	88.004	-3.687	-3.687	0.000	0.000	0.000	0.000
191	A	311	LEU	0	0.025	0.033	90.250	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	312	PHE	0	-0.005	0.010	89.502	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	313	GLU	-1	-0.907	-0.961	91.162	3.485	3.485	0.000	0.000	0.000	0.000
194	A	314	GLU	-1	-0.933	-0.955	93.432	3.380	3.380	0.000	0.000	0.000	0.000
195	A	315	GLN	0	-0.050	-0.051	95.327	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	316	LEU	0	0.000	-0.006	94.738	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	317	ASP	-1	-0.902	-0.945	97.964	3.256	3.256	0.000	0.000	0.000	0.000
198	A	318	LYS	1	0.809	0.927	100.553	-3.117	-3.117	0.000	0.000	0.000	0.000
199	A	319	ASN	0	-0.074	-0.061	101.041	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	320	ASN	0	0.050	0.020	100.624	0.008	0.008	0.000	0.000	0.000	0.000
201	A	321	GLU	-1	-0.944	-0.957	100.697	3.181	3.181	0.000	0.000	0.000	0.000
202	A	322	ASP	-1	-0.866	-0.926	99.096	3.241	3.241	0.000	0.000	0.000	0.000
203	A	323	GLU	-1	-0.968	-0.991	97.860	3.265	3.265	0.000	0.000	0.000	0.000
204	A	324	LYS	1	0.897	0.940	95.815	-3.268	-3.268	0.000	0.000	0.000	0.000
205	A	325	LEU	0	-0.012	-0.017	94.655	0.044	0.044	0.000	0.000	0.000	0.000
206	A	326	LYS	1	0.945	0.992	93.757	-3.295	-3.295	0.000	0.000	0.000	0.000
207	A	327	GLU	-1	-0.880	-0.945	90.634	3.575	3.575	0.000	0.000	0.000	0.000
208	A	328	LYS	1	0.830	0.925	89.818	-3.388	-3.388	0.000	0.000	0.000	0.000
209	A	329	LEU	0	0.052	-0.007	89.043	0.057	0.057	0.000	0.000	0.000	0.000
210	A	330	ALA	0	0.020	0.023	88.663	0.037	0.037	0.000	0.000	0.000	0.000
211	A	331	ILE	0	-0.028	-0.020	85.096	0.060	0.060	0.000	0.000	0.000	0.000
212	A	332	SER	0	-0.050	0.013	84.228	0.076	0.076	0.000	0.000	0.000	0.000
213	A	333	LEU	0	0.060	0.016	84.255	0.051	0.051	0.000	0.000	0.000	0.000
214	A	334	GLU	-1	-0.953	-0.997	80.970	4.028	4.028	0.000	0.000	0.000	0.000
215	A	335	HIS	1	0.885	0.922	78.647	-3.935	-3.935	0.000	0.000	0.000	0.000
216	A	336	THR	0	0.008	0.013	79.239	0.052	0.052	0.000	0.000	0.000	0.000
217	A	337	GLY	0	0.006	0.001	79.630	0.041	0.041	0.000	0.000	0.000	0.000
218	A	338	ILE	0	-0.002	0.005	74.626	0.055	0.055	0.000	0.000	0.000	0.000
219	A	339	PHE	0	0.045	0.019	74.323	0.077	0.077	0.000	0.000	0.000	0.000
220	A	340	LYS	1	0.803	0.880	74.858	-3.850	-3.850	0.000	0.000	0.000	0.000
221	A	341	PHE	0	0.026	0.013	70.400	0.031	0.031	0.000	0.000	0.000	0.000
222	A	342	LEU	0	-0.052	-0.012	69.779	0.064	0.064	0.000	0.000	0.000	0.000
223	A	343	LYS	1	0.851	0.959	70.597	-4.176	-4.176	0.000	0.000	0.000	0.000
224	A	344	ASN	0	-0.004	0.003	71.773	0.097	0.097	0.000	0.000	0.000	0.000
225	A	345	ASP	-1	-0.859	-0.964	73.624	4.121	4.121	0.000	0.000	0.000	0.000
226	A	346	PRO	0	0.034	0.025	73.927	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	347	LEU	0	-0.026	-0.005	76.579	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	348	GLY	0	0.055	0.024	79.782	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	349	ALA	0	-0.005	-0.005	77.440	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	350	HIS	0	0.008	0.005	79.484	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	351	GLU	-1	-0.944	-0.974	81.412	3.741	3.741	0.000	0.000	0.000	0.000
232	A	352	ASP	-1	-0.805	-0.882	82.449	3.799	3.799	0.000	0.000	0.000	0.000
233	A	353	ILE	0	0.059	0.019	80.205	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	354	LYS	1	0.839	0.916	83.356	-3.657	-3.657	0.000	0.000	0.000	0.000
235	A	355	LYS	1	0.977	0.982	85.560	-3.648	-3.648	0.000	0.000	0.000	0.000
236	A	356	ALA	0	0.004	0.010	85.274	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	357	ILE	0	-0.044	-0.020	83.417	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	358	GLU	-1	-0.974	-0.990	87.571	3.507	3.507	0.000	0.000	0.000	0.000
239	A	359	LEU	0	-0.054	-0.003	89.909	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	360	PHE	0	-0.026	-0.047	90.045	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	361	PRO	0	-0.033	0.001	87.484	0.045	0.045	0.000	0.000	0.000	0.000
242	A	362	ARG	1	0.897	0.979	83.086	-3.795	-3.795	0.000	0.000	0.000	0.000
243	A	363	VAL	0	0.026	0.003	79.382	0.027	0.027	0.000	0.000	0.000	0.000
244	A	364	ASN	0	0.021	-0.001	77.756	0.068	0.068	0.000	0.000	0.000	0.000
245	A	365	SER	0	0.073	0.054	78.900	0.055	0.055	0.000	0.000	0.000	0.000
246	A	366	TYR	0	0.018	0.020	80.315	0.016	0.016	0.000	0.000	0.000	0.000
247	A	367	ILE	0	-0.021	0.004	74.569	0.034	0.034	0.000	0.000	0.000	0.000
248	A	368	TYR	0	0.037	0.002	74.225	0.048	0.048	0.000	0.000	0.000	0.000
249	A	369	MET	0	0.005	0.016	76.461	0.035	0.035	0.000	0.000	0.000	0.000
250	A	370	ALA	0	-0.079	-0.073	75.695	0.013	0.013	0.000	0.000	0.000	0.000
251	A	371	LEU	0	-0.047	-0.022	71.186	0.062	0.062	0.000	0.000	0.000	0.000
252	A	372	ILE	0	0.026	0.016	73.213	0.038	0.038	0.000	0.000	0.000	0.000
253	A	373	MET	0	-0.053	-0.014	75.555	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	374	ALA	0	-0.026	-0.014	71.551	0.017	0.017	0.000	0.000	0.000	0.000
255	A	375	ASP	-1	-0.935	-0.942	70.858	4.525	4.525	0.000	0.000	0.000	0.000
256	A	376	ARG	1	0.886	0.922	67.638	-4.514	-4.514	0.000	0.000	0.000	0.000
257	A	377	ASN	0	-0.062	-0.008	72.388	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	378	ASP	-1	-0.844	-0.935	72.870	4.321	4.321	0.000	0.000	0.000	0.000
259	A	379	SER	0	0.041	0.009	74.740	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	380	THR	0	-0.067	-0.019	76.358	0.024	0.024	0.000	0.000	0.000	0.000
261	A	381	GLU	-1	-0.886	-0.958	77.279	3.819	3.819	0.000	0.000	0.000	0.000
262	A	382	TYR	0	0.078	0.035	71.881	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	383	TYR	0	-0.060	-0.011	73.598	0.022	0.022	0.000	0.000	0.000	0.000
264	A	384	ASN	0	0.014	-0.007	76.900	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	385	TYR	0	0.026	0.018	79.029	-0.073	-0.073	0.000	0.000	0.000	0.000
266	A	386	PHE	0	0.038	0.016	73.218	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	387	ASP	-1	-0.905	-0.946	78.793	3.835	3.835	0.000	0.000	0.000	0.000
268	A	388	LYS	1	0.874	0.927	81.559	-3.831	-3.831	0.000	0.000	0.000	0.000
269	A	389	ALA	0	0.010	-0.007	80.291	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	390	LEU	0	-0.061	-0.029	78.488	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	391	LYS	1	0.878	0.952	82.386	-3.704	-3.704	0.000	0.000	0.000	0.000
272	A	392	LEU	0	-0.065	-0.010	84.990	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	393	ASP	-1	-0.845	-0.927	82.046	3.848	3.848	0.000	0.000	0.000	0.000
274	A	394	SER	0	-0.004	-0.011	81.630	0.042	0.042	0.000	0.000	0.000	0.000
275	A	395	ASN	0	-0.037	-0.042	79.382	0.055	0.055	0.000	0.000	0.000	0.000
276	A	396	ASN	0	0.109	0.075	78.096	0.083	0.083	0.000	0.000	0.000	0.000
277	A	397	SER	0	0.048	-0.002	72.741	0.036	0.036	0.000	0.000	0.000	0.000
278	A	398	SER	0	-0.018	0.004	72.924	0.070	0.070	0.000	0.000	0.000	0.000
279	A	399	VAL	0	0.018	-0.007	73.030	0.057	0.057	0.000	0.000	0.000	0.000
280	A	400	TYR	0	-0.037	-0.027	72.593	0.034	0.034	0.000	0.000	0.000	0.000
281	A	401	TYR	0	0.028	0.019	64.444	0.024	0.024	0.000	0.000	0.000	0.000
282	A	402	HIS	1	0.926	0.953	68.897	-4.431	-4.431	0.000	0.000	0.000	0.000
283	A	403	ARG	1	0.800	0.884	70.164	-4.267	-4.267	0.000	0.000	0.000	0.000
284	A	404	GLY	0	0.089	0.046	68.179	0.016	0.016	0.000	0.000	0.000	0.000
285	A	405	GLN	0	-0.010	-0.016	64.449	0.012	0.012	0.000	0.000	0.000	0.000
286	A	406	MET	0	-0.027	-0.014	66.082	0.067	0.067	0.000	0.000	0.000	0.000
287	A	407	ASN	0	0.001	-0.020	67.523	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	408	PHE	0	0.016	0.007	58.759	0.055	0.055	0.000	0.000	0.000	0.000
289	A	409	ILE	0	-0.033	-0.005	62.618	0.083	0.083	0.000	0.000	0.000	0.000
290	A	410	LEU	0	-0.087	-0.026	63.967	0.014	0.014	0.000	0.000	0.000	0.000
291	A	411	GLN	0	-0.047	-0.035	59.760	-0.077	-0.077	0.000	0.000	0.000	0.000
292	A	412	ASN	0	0.011	0.014	62.422	0.058	0.058	0.000	0.000	0.000	0.000
293	A	413	TYR	0	-0.052	-0.033	57.496	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	414	ASP	-1	-0.871	-0.920	62.343	4.811	4.811	0.000	0.000	0.000	0.000
295	A	415	GLN	0	0.025	-0.005	64.810	0.012	0.012	0.000	0.000	0.000	0.000
296	A	416	ALA	0	-0.019	0.008	64.451	-0.039	-0.039	0.000	0.000	0.000	0.000
297	A	417	GLY	0	-0.013	-0.037	64.018	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	418	LYS	1	0.968	1.017	64.934	-4.439	-4.439	0.000	0.000	0.000	0.000
299	A	419	ASP	-1	-0.847	-0.917	68.317	4.398	4.398	0.000	0.000	0.000	0.000
300	A	420	PHE	0	0.031	0.021	63.782	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	421	ASP	-1	-0.863	-0.915	66.300	4.796	4.796	0.000	0.000	0.000	0.000
302	A	422	LYS	1	0.889	0.932	68.596	-4.277	-4.277	0.000	0.000	0.000	0.000
303	A	423	ALA	0	-0.041	-0.023	69.071	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	424	LYS	1	0.960	0.990	64.733	-4.894	-4.894	0.000	0.000	0.000	0.000
305	A	425	GLU	-1	-0.970	-0.987	69.323	4.465	4.465	0.000	0.000	0.000	0.000
306	A	426	LEU	0	-0.173	-0.067	72.306	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	427	ASP	-1	-0.884	-0.971	71.992	4.394	4.394	0.000	0.000	0.000	0.000
308	A	428	PRO	0	-0.031	0.001	69.233	0.061	0.061	0.000	0.000	0.000	0.000
309	A	429	GLU	-1	-0.915	-0.963	67.991	4.707	4.707	0.000	0.000	0.000	0.000
310	A	430	ASN	0	0.014	0.034	67.845	0.128	0.128	0.000	0.000	0.000	0.000
311	A	431	ILE	0	0.090	0.033	60.658	0.037	0.037	0.000	0.000	0.000	0.000
312	A	432	PHE	0	0.018	-0.023	63.360	0.080	0.080	0.000	0.000	0.000	0.000
313	A	433	PRO	0	-0.065	-0.038	63.700	0.061	0.061	0.000	0.000	0.000	0.000
314	A	434	TYR	0	-0.011	0.007	61.667	0.001	0.001	0.000	0.000	0.000	0.000
315	A	435	ILE	0	0.003	0.013	58.227	0.083	0.083	0.000	0.000	0.000	0.000
316	A	436	GLN	0	-0.012	0.002	59.064	0.020	0.020	0.000	0.000	0.000	0.000
317	A	437	LEU	0	0.025	0.005	59.653	0.074	0.074	0.000	0.000	0.000	0.000
318	A	438	ALA	0	-0.030	0.013	57.046	0.075	0.075	0.000	0.000	0.000	0.000
319	A	439	CYS	0	-0.003	0.021	51.622	0.088	0.088	0.000	0.000	0.000	0.000
320	A	440	LEU	0	0.057	0.056	55.292	0.058	0.058	0.000	0.000	0.000	0.000
321	A	441	ALA	0	0.066	0.021	54.968	0.029	0.029	0.000	0.000	0.000	0.000
322	A	442	TYR	0	-0.099	-0.096	47.886	0.115	0.115	0.000	0.000	0.000	0.000
323	A	443	ARG	1	0.821	0.911	52.443	-5.581	-5.581	0.000	0.000	0.000	0.000
324	A	444	GLU	-1	-0.886	-0.962	54.645	5.334	5.334	0.000	0.000	0.000	0.000
325	A	445	ASN	0	-0.105	-0.057	47.849	0.115	0.115	0.000	0.000	0.000	0.000
326	A	446	LYS	1	0.863	0.922	50.278	-5.975	-5.975	0.000	0.000	0.000	0.000
327	A	447	PHE	0	0.010	-0.008	44.790	-0.098	-0.098	0.000	0.000	0.000	0.000
328	A	448	ASP	-1	-0.843	-0.897	47.902	6.475	6.475	0.000	0.000	0.000	0.000
329	A	449	ASP	-1	-0.855	-0.944	50.176	5.693	5.693	0.000	0.000	0.000	0.000
330	A	451	GLU	-1	-0.952	-0.966	45.976	6.776	6.776	0.000	0.000	0.000	0.000
331	A	452	THR	0	-0.058	-0.031	50.564	-0.045	-0.045	0.000	0.000	0.000	0.000
332	A	453	LEU	0	0.022	0.031	52.869	-0.078	-0.078	0.000	0.000	0.000	0.000
333	A	454	PHE	0	0.035	-0.002	53.293	-0.094	-0.094	0.000	0.000	0.000	0.000
334	A	455	SER	0	-0.015	-0.035	52.353	-0.073	-0.073	0.000	0.000	0.000	0.000
335	A	456	GLU	-1	-0.977	-0.982	54.345	5.192	5.192	0.000	0.000	0.000	0.000
336	A	457	ALA	0	0.019	-0.007	57.784	-0.082	-0.082	0.000	0.000	0.000	0.000
337	A	458	LYS	1	0.888	0.986	52.162	-6.049	-6.049	0.000	0.000	0.000	0.000
338	A	459	ARG	1	0.903	0.944	56.404	-5.395	-5.395	0.000	0.000	0.000	0.000
339	A	460	LYS	1	0.898	0.971	58.137	-5.114	-5.114	0.000	0.000	0.000	0.000
340	A	461	PHE	0	0.050	0.030	60.910	-0.056	-0.056	0.000	0.000	0.000	0.000
341	A	462	PRO	0	-0.051	-0.024	58.737	0.058	0.058	0.000	0.000	0.000	0.000
342	A	463	GLU	-1	-0.977	-0.995	59.279	5.077	5.077	0.000	0.000	0.000	0.000
343	A	464	ALA	0	-0.002	0.001	60.813	-0.019	-0.019	0.000	0.000	0.000	0.000
344	A	465	PRO	0	0.032	0.020	57.847	0.101	0.101	0.000	0.000	0.000	0.000
345	A	466	GLU	-1	-0.826	-0.934	57.123	5.282	5.282	0.000	0.000	0.000	0.000
346	A	467	VAL	0	-0.008	0.009	55.311	0.111	0.111	0.000	0.000	0.000	0.000
347	A	468	PRO	0	-0.049	-0.026	53.139	0.116	0.116	0.000	0.000	0.000	0.000
348	A	469	ASN	0	0.122	0.041	52.359	0.159	0.159	0.000	0.000	0.000	0.000
349	A	470	PHE	0	-0.038	-0.026	53.089	0.056	0.056	0.000	0.000	0.000	0.000
350	A	471	PHE	0	0.030	0.004	48.898	0.086	0.086	0.000	0.000	0.000	0.000
351	A	472	ALA	0	-0.001	0.003	49.128	0.140	0.140	0.000	0.000	0.000	0.000
352	A	473	GLU	-1	-0.918	-0.965	48.587	5.970	5.970	0.000	0.000	0.000	0.000
353	A	474	ILE	0	0.007	-0.021	49.462	0.063	0.063	0.000	0.000	0.000	0.000
354	A	475	LEU	0	-0.033	-0.004	45.395	0.101	0.101	0.000	0.000	0.000	0.000
355	A	476	THR	0	-0.030	-0.018	44.782	0.251	0.251	0.000	0.000	0.000	0.000
356	A	477	ASP	-1	-0.908	-0.878	44.724	6.611	6.611	0.000	0.000	0.000	0.000
357	A	478	LYS	1	0.894	0.957	43.939	-6.745	-6.745	0.000	0.000	0.000	0.000
358	A	479	ASN	0	-0.048	-0.045	40.132	0.110	0.110	0.000	0.000	0.000	0.000
359	A	480	ASP	-1	-0.874	-0.938	40.188	7.610	7.610	0.000	0.000	0.000	0.000
360	A	481	PHE	0	-0.049	-0.039	38.909	-0.080	-0.080	0.000	0.000	0.000	0.000
361	A	482	ASP	-1	-0.925	-0.961	37.800	8.205	8.205	0.000	0.000	0.000	0.000
362	A	483	LYN	0	0.042	0.023	39.821	-0.073	-0.073	0.000	0.000	0.000	0.000
363	A	484	ALA	0	0.015	-0.001	43.128	-0.152	-0.152	0.000	0.000	0.000	0.000
364	A	485	LEU	0	0.002	0.002	40.871	-0.164	-0.164	0.000	0.000	0.000	0.000
365	A	486	LYS	1	0.884	0.936	40.345	-7.826	-7.826	0.000	0.000	0.000	0.000
366	A	487	GLN	0	-0.006	0.004	45.650	-0.147	-0.147	0.000	0.000	0.000	0.000
367	A	488	TYR	0	0.010	0.028	47.870	-0.126	-0.126	0.000	0.000	0.000	0.000
368	A	489	ASP	-1	-0.952	-0.972	47.570	6.473	6.473	0.000	0.000	0.000	0.000
369	A	490	LEU	0	0.023	0.019	49.577	-0.108	-0.108	0.000	0.000	0.000	0.000
370	A	491	ALA	0	0.007	-0.018	51.639	-0.135	-0.135	0.000	0.000	0.000	0.000
371	A	492	ILE	0	-0.079	-0.044	50.455	-0.106	-0.106	0.000	0.000	0.000	0.000
372	A	493	GLU	-1	-0.982	-0.971	52.658	5.959	5.959	0.000	0.000	0.000	0.000
373	A	494	LEU	0	-0.051	-0.053	54.873	-0.101	-0.101	0.000	0.000	0.000	0.000
374	A	495	GLU	-1	-0.896	-0.954	57.117	5.204	5.204	0.000	0.000	0.000	0.000
375	A	496	ASN	0	-0.006	0.008	55.922	-0.100	-0.100	0.000	0.000	0.000	0.000
376	A	497	LYS	1	0.892	0.969	58.694	-5.501	-5.501	0.000	0.000	0.000	0.000
377	A	498	LEU	0	-0.049	-0.022	60.667	-0.092	-0.092	0.000	0.000	0.000	0.000
378	A	499	ASP	-1	-0.969	-0.977	63.858	4.758	4.758	0.000	0.000	0.000	0.000
379	A	500	GLY	0	-0.034	-0.020	65.947	-0.064	-0.064	0.000	0.000	0.000	0.000
380	A	501	ILE	0	-0.030	-0.049	63.263	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	502	TYR	0	0.042	-0.005	62.614	0.015	0.015	0.000	0.000	0.000	0.000
382	A	503	VAL	0	-0.008	0.034	57.203	0.052	0.052	0.000	0.000	0.000	0.000
383	A	504	GLY	0	0.100	0.047	58.788	0.074	0.074	0.000	0.000	0.000	0.000
384	A	505	ILE	0	-0.045	-0.016	56.764	0.100	0.100	0.000	0.000	0.000	0.000
385	A	506	ALA	0	-0.006	0.008	55.910	0.110	0.110	0.000	0.000	0.000	0.000
386	A	507	PRO	0	0.056	0.036	53.132	0.143	0.143	0.000	0.000	0.000	0.000
387	A	508	LEU	0	-0.007	-0.003	51.608	0.148	0.148	0.000	0.000	0.000	0.000
388	A	509	VAL	0	0.054	0.013	50.933	0.135	0.135	0.000	0.000	0.000	0.000
389	A	510	GLY	0	-0.022	-0.025	50.494	0.114	0.114	0.000	0.000	0.000	0.000
390	A	511	LYS	1	0.935	0.976	45.711	-6.722	-6.722	0.000	0.000	0.000	0.000
391	A	512	ALA	0	0.031	-0.002	46.288	0.170	0.170	0.000	0.000	0.000	0.000
392	A	513	THR	0	-0.024	0.001	45.854	0.131	0.131	0.000	0.000	0.000	0.000
393	A	514	LEU	0	-0.015	-0.009	42.807	0.139	0.139	0.000	0.000	0.000	0.000
394	A	515	LEU	0	-0.047	-0.005	41.565	0.201	0.201	0.000	0.000	0.000	0.000
395	A	516	THR	0	-0.021	-0.022	41.016	0.168	0.168	0.000	0.000	0.000	0.000
396	A	517	ARG	1	0.821	0.941	40.593	-7.041	-7.041	0.000	0.000	0.000	0.000
397	A	518	ASN	0	-0.084	-0.042	34.281	0.225	0.225	0.000	0.000	0.000	0.000
398	A	519	PRO	0	0.044	0.039	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	520	THR	0	-0.022	-0.026	35.041	0.344	0.344	0.000	0.000	0.000	0.000
400	A	521	VAL	0	-0.010	0.000	34.760	-0.191	-0.191	0.000	0.000	0.000	0.000
401	A	522	GLU	-1	-0.950	-0.968	34.816	8.754	8.754	0.000	0.000	0.000	0.000
402	A	523	ASN	0	0.078	0.028	38.397	-0.393	-0.393	0.000	0.000	0.000	0.000
403	A	524	PHE	0	0.084	0.020	40.203	-0.176	-0.176	0.000	0.000	0.000	0.000
404	A	525	ILE	0	-0.001	-0.013	42.261	-0.210	-0.210	0.000	0.000	0.000	0.000
405	A	526	GLU	-1	-0.876	-0.945	42.405	7.190	7.190	0.000	0.000	0.000	0.000
406	A	527	ALA	0	0.019	0.003	44.644	-0.185	-0.185	0.000	0.000	0.000	0.000
407	A	528	THR	0	0.014	0.027	46.434	-0.179	-0.179	0.000	0.000	0.000	0.000
408	A	529	ASN	0	-0.038	-0.006	46.888	-0.264	-0.264	0.000	0.000	0.000	0.000
409	A	530	LEU	0	-0.068	-0.031	47.770	-0.176	-0.176	0.000	0.000	0.000	0.000
410	A	531	LEU	0	-0.017	0.001	49.793	-0.157	-0.157	0.000	0.000	0.000	0.000
411	A	532	GLU	-1	-0.871	-0.936	51.735	5.989	5.989	0.000	0.000	0.000	0.000
412	A	533	LYS	1	0.907	0.970	53.582	-6.068	-6.068	0.000	0.000	0.000	0.000
413	A	534	ALA	0	0.034	0.010	54.843	-0.138	-0.138	0.000	0.000	0.000	0.000
414	A	535	SER	0	-0.019	-0.030	56.424	-0.110	-0.110	0.000	0.000	0.000	0.000
415	A	536	LYS	1	0.875	0.932	58.335	-5.344	-5.344	0.000	0.000	0.000	0.000
416	A	537	LEU	0	-0.042	-0.020	58.817	-0.091	-0.091	0.000	0.000	0.000	0.000
417	A	538	ASP	-1	-0.741	-0.870	60.951	4.980	4.980	0.000	0.000	0.000	0.000
418	A	539	PRO	0	0.009	-0.002	61.471	0.054	0.054	0.000	0.000	0.000	0.000
419	A	540	ARG	1	0.909	0.965	63.038	-4.744	-4.744	0.000	0.000	0.000	0.000
420	A	541	SER	0	-0.006	-0.001	58.524	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	542	GLU	-1	-0.848	-0.944	58.055	5.481	5.481	0.000	0.000	0.000	0.000
422	A	543	GLN	0	0.025	-0.001	52.920	0.121	0.121	0.000	0.000	0.000	0.000
423	A	544	ALA	0	-0.023	0.001	54.389	0.122	0.122	0.000	0.000	0.000	0.000
424	A	545	LYS	1	0.921	0.979	54.517	-5.195	-5.195	0.000	0.000	0.000	0.000
425	A	546	ILE	0	0.058	0.033	53.318	0.089	0.089	0.000	0.000	0.000	0.000
426	A	547	GLY	0	0.013	0.008	50.891	0.123	0.123	0.000	0.000	0.000	0.000
427	A	548	LEU	0	0.014	-0.003	50.232	0.140	0.140	0.000	0.000	0.000	0.000
428	A	549	ALA	0	0.032	0.010	51.026	0.093	0.093	0.000	0.000	0.000	0.000
429	A	550	GLN	0	-0.045	-0.022	47.443	0.091	0.091	0.000	0.000	0.000	0.000
430	A	551	MET	0	-0.082	-0.041	44.818	0.191	0.191	0.000	0.000	0.000	0.000
431	A	552	LYS	1	0.918	0.945	47.056	-5.997	-5.997	0.000	0.000	0.000	0.000
432	A	553	LEU	0	-0.016	0.003	47.491	0.000	0.000	0.000	0.000	0.000	0.000
433	A	554	GLN	0	-0.054	-0.029	41.211	0.083	0.083	0.000	0.000	0.000	0.000
434	A	555	GLN	0	-0.070	-0.044	43.564	0.059	0.059	0.000	0.000	0.000	0.000
435	A	556	GLU	-1	-0.938	-0.964	42.915	7.169	7.169	0.000	0.000	0.000	0.000
436	A	557	ASP	-1	-0.840	-0.900	46.673	6.405	6.405	0.000	0.000	0.000	0.000
437	A	558	ILE	0	-0.034	-0.042	49.219	-0.132	-0.132	0.000	0.000	0.000	0.000
438	A	559	ASP	-1	-0.918	-0.951	51.491	5.513	5.513	0.000	0.000	0.000	0.000
439	A	560	GLU	-1	-0.869	-0.934	52.249	5.987	5.987	0.000	0.000	0.000	0.000
440	A	561	ALA	0	-0.049	-0.028	51.346	-0.073	-0.073	0.000	0.000	0.000	0.000
441	A	562	ILE	0	-0.034	-0.015	53.419	-0.070	-0.070	0.000	0.000	0.000	0.000
442	A	563	THR	0	0.009	0.011	56.314	-0.098	-0.098	0.000	0.000	0.000	0.000
443	A	564	LEU	0	0.007	0.032	53.713	-0.069	-0.069	0.000	0.000	0.000	0.000
444	A	565	PHE	0	0.037	0.038	51.170	-0.060	-0.060	0.000	0.000	0.000	0.000
445	A	566	GLU	-1	-0.860	-0.937	57.084	5.126	5.126	0.000	0.000	0.000	0.000
446	A	567	GLU	-1	-0.930	-0.976	60.524	5.139	5.139	0.000	0.000	0.000	0.000
447	A	568	SER	0	-0.114	-0.107	57.466	-0.014	-0.014	0.000	0.000	0.000	0.000
448	A	569	ALA	0	0.036	0.010	59.686	-0.031	-0.031	0.000	0.000	0.000	0.000
449	A	570	ASP	-1	-0.964	-0.974	61.657	4.808	4.808	0.000	0.000	0.000	0.000
450	A	571	LEU	0	-0.118	-0.064	61.188	-0.076	-0.076	0.000	0.000	0.000	0.000
451	A	572	ALA	0	0.004	0.030	61.195	-0.033	-0.033	0.000	0.000	0.000	0.000
452	A	573	ARG	1	0.808	0.879	62.514	-4.818	-4.818	0.000	0.000	0.000	0.000
453	A	574	THR	0	0.008	0.005	62.767	-0.129	-0.129	0.000	0.000	0.000	0.000
454	A	575	MET	0	0.006	-0.008	63.283	0.048	0.048	0.000	0.000	0.000	0.000
455	A	576	GLU	-1	-0.928	-0.943	59.616	5.126	5.126	0.000	0.000	0.000	0.000
456	A	577	GLU	-1	-0.774	-0.913	58.461	5.281	5.281	0.000	0.000	0.000	0.000
457	A	578	LYS	1	0.925	0.972	59.067	-4.821	-4.821	0.000	0.000	0.000	0.000
458	A	579	LEU	0	-0.091	-0.029	58.050	0.025	0.025	0.000	0.000	0.000	0.000
459	A	580	GLN	0	-0.037	-0.029	52.717	-0.027	-0.027	0.000	0.000	0.000	0.000
460	A	581	ALA	0	0.028	0.037	55.810	0.092	0.092	0.000	0.000	0.000	0.000
461	A	582	ILE	0	0.042	0.018	56.929	0.051	0.051	0.000	0.000	0.000	0.000
462	A	583	THR	0	-0.074	-0.036	54.734	0.075	0.075	0.000	0.000	0.000	0.000
463	A	584	PHE	0	0.044	0.026	49.340	0.084	0.084	0.000	0.000	0.000	0.000
464	A	585	ALA	0	0.074	0.041	53.770	0.047	0.047	0.000	0.000	0.000	0.000
465	A	586	GLU	-1	-0.904	-0.980	56.308	5.298	5.298	0.000	0.000	0.000	0.000
466	A	587	ALA	0	-0.019	-0.012	51.435	0.009	0.009	0.000	0.000	0.000	0.000
467	A	588	ALA	0	-0.018	-0.012	52.228	0.098	0.098	0.000	0.000	0.000	0.000
468	A	589	LYS	1	0.862	0.938	53.262	-5.187	-5.187	0.000	0.000	0.000	0.000
469	A	590	VAL	0	-0.049	-0.011	52.660	-0.034	-0.034	0.000	0.000	0.000	0.000
470	A	591	GLN	0	0.045	0.021	47.272	-0.017	-0.017	0.000	0.000	0.000	0.000
471	A	592	GLN	0	-0.005	-0.017	51.878	0.080	0.080	0.000	0.000	0.000	0.000
472	A	593	ARG	1	0.874	0.940	54.146	-5.402	-5.402	0.000	0.000	0.000	0.000
473	A	594	ILE	0	-0.011	0.002	49.929	-0.035	-0.035	0.000	0.000	0.000	0.000
474	A	595	ARG	1	0.882	0.953	47.126	-6.590	-6.590	0.000	0.000	0.000	0.000
475	A	596	SER	0	0.003	0.001	51.602	-0.055	-0.055	0.000	0.000	0.000	0.000
476	A	597	ASP	-1	-0.852	-0.956	53.642	5.880	5.880	0.000	0.000	0.000	0.000
477	A	598	PRO	0	0.020	0.007	50.535	0.099	0.099	0.000	0.000	0.000	0.000
478	A	599	VAL	0	-0.037	-0.019	49.962	0.131	0.131	0.000	0.000	0.000	0.000
479	A	600	LEU	0	-0.005	-0.002	49.353	0.117	0.117	0.000	0.000	0.000	0.000
480	A	601	ALA	0	0.045	0.027	48.684	0.152	0.152	0.000	0.000	0.000	0.000
481	A	602	LYS	1	0.901	0.946	43.892	-6.980	-6.980	0.000	0.000	0.000	0.000
482	A	603	LYS	1	0.896	0.950	44.879	-6.468	-6.468	0.000	0.000	0.000	0.000
483	A	604	ILE	0	0.020	0.022	43.681	0.134	0.134	0.000	0.000	0.000	0.000
484	A	605	GLN	0	-0.011	-0.003	42.776	0.059	0.059	0.000	0.000	0.000	0.000
485	A	606	GLU	-1	-1.016	-0.996	39.429	7.980	7.980	0.000	0.000	0.000	0.000
486	A	607	THR	0	-0.037	-0.007	35.264	0.139	0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:94:GLU)