FMO DATABASE

FMODB ID: 98NV2

Calculation Name: 2PFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PFT

Chain ID: A

ChEMBL ID:

UniProt ID: O35250

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	519
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8977043.402094
FMO2-HF: Nuclear repulsion	8767873.172685
FMO2-HF: Total energy	-209170.229409
FMO2-MP2: Total energy	-209785.965939

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:85:ASP)

Summations of interaction energy for fragment #1(A:85: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.
-35.637	-28.235	7.645	-7.065	-7.981	0.079

Interaction energy analysis for fragmet #1(A:85:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.967

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	87	VAL	0	0.027	0.029	1.997	-26.270	-23.088	7.318	-4.951	-5.549	0.055
4	A	88	ILE	0	0.033	0.014	2.757	-24.679	-20.543	0.328	-2.099	-2.365	0.024
5	A	89	SER	0	-0.039	-0.032	4.822	-13.236	-13.152	-0.001	-0.015	-0.067	0.000
6	A	90	TYR	0	0.027	0.008	6.876	-6.119	-6.119	0.000	0.000	0.000	0.000
7	A	91	TYR	0	0.015	0.004	6.931	-3.100	-3.100	0.000	0.000	0.000	0.000
8	A	92	HIS	0	-0.043	-0.012	8.438	-4.442	-4.442	0.000	0.000	0.000	0.000
9	A	93	VAL	0	0.033	0.027	11.191	-2.762	-2.762	0.000	0.000	0.000	0.000
10	A	94	ALA	0	0.033	0.027	13.524	-1.771	-1.771	0.000	0.000	0.000	0.000
11	A	95	SER	0	-0.060	-0.031	15.705	-1.779	-1.779	0.000	0.000	0.000	0.000
12	A	96	ASP	-1	-0.821	-0.898	13.358	22.657	22.657	0.000	0.000	0.000	0.000
13	A	97	THR	0	-0.041	-0.038	16.750	-1.093	-1.093	0.000	0.000	0.000	0.000
14	A	98	GLU	-1	-0.868	-0.911	19.186	12.684	12.684	0.000	0.000	0.000	0.000
15	A	99	LYS	1	0.806	0.881	21.708	-13.110	-13.110	0.000	0.000	0.000	0.000
16	A	100	ILE	0	0.023	0.028	21.516	-0.499	-0.499	0.000	0.000	0.000	0.000
17	A	101	ILE	0	0.015	-0.007	22.010	-0.589	-0.589	0.000	0.000	0.000	0.000
18	A	102	ARG	1	0.882	0.933	24.770	-12.792	-12.792	0.000	0.000	0.000	0.000
19	A	103	GLU	-1	-0.832	-0.877	27.241	11.493	11.493	0.000	0.000	0.000	0.000
20	A	104	GLY	0	0.027	0.028	28.146	-0.428	-0.428	0.000	0.000	0.000	0.000
21	A	105	PRO	0	0.004	-0.022	28.828	0.191	0.191	0.000	0.000	0.000	0.000
22	A	106	THR	0	-0.070	-0.055	29.754	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	107	GLY	0	-0.005	0.002	32.951	0.006	0.006	0.000	0.000	0.000	0.000
24	A	108	ARG	1	0.781	0.888	26.433	-11.840	-11.840	0.000	0.000	0.000	0.000
25	A	109	LEU	0	0.049	0.041	28.019	0.572	0.572	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.773	-0.890	26.512	11.367	11.367	0.000	0.000	0.000	0.000
27	A	111	GLU	-1	-0.865	-0.914	24.023	13.084	13.084	0.000	0.000	0.000	0.000
28	A	112	TYR	0	-0.014	-0.013	22.992	0.837	0.837	0.000	0.000	0.000	0.000
29	A	113	LEU	0	0.002	-0.010	23.344	0.547	0.547	0.000	0.000	0.000	0.000
30	A	114	GLY	0	0.006	0.014	20.962	0.484	0.484	0.000	0.000	0.000	0.000
31	A	115	SER	0	-0.023	-0.019	18.964	1.265	1.265	0.000	0.000	0.000	0.000
32	A	116	MET	0	-0.036	-0.003	18.840	0.929	0.929	0.000	0.000	0.000	0.000
33	A	117	ALA	0	0.003	0.016	18.925	0.385	0.385	0.000	0.000	0.000	0.000
34	A	118	LYS	1	0.830	0.901	12.740	-21.927	-21.927	0.000	0.000	0.000	0.000
35	A	119	ILE	0	-0.008	-0.011	14.608	1.372	1.372	0.000	0.000	0.000	0.000
36	A	120	GLN	0	0.002	-0.003	16.260	0.909	0.909	0.000	0.000	0.000	0.000
37	A	121	LYS	1	0.841	0.893	12.759	-18.763	-18.763	0.000	0.000	0.000	0.000
38	A	122	ALA	0	0.005	0.010	12.109	1.610	1.610	0.000	0.000	0.000	0.000
39	A	123	VAL	0	-0.041	-0.015	13.125	0.209	0.209	0.000	0.000	0.000	0.000
40	A	124	GLU	-1	-0.791	-0.878	14.857	18.962	18.962	0.000	0.000	0.000	0.000
41	A	125	TYR	0	-0.002	0.012	7.685	1.528	1.528	0.000	0.000	0.000	0.000
42	A	126	PHE	0	0.026	-0.014	10.895	0.272	0.272	0.000	0.000	0.000	0.000
43	A	127	GLN	0	-0.004	0.000	13.808	-1.555	-1.555	0.000	0.000	0.000	0.000
44	A	128	ASP	-1	-0.892	-0.941	14.829	17.642	17.642	0.000	0.000	0.000	0.000
45	A	129	ASN	0	-0.088	-0.046	11.162	1.070	1.070	0.000	0.000	0.000	0.000
46	A	130	SER	0	-0.104	-0.053	12.526	1.476	1.476	0.000	0.000	0.000	0.000
47	A	131	PRO	0	0.050	0.047	14.553	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	132	ASP	-1	-0.938	-0.978	18.124	14.298	14.298	0.000	0.000	0.000	0.000
49	A	133	SER	0	-0.014	0.002	15.956	-0.362	-0.362	0.000	0.000	0.000	0.000
50	A	134	PRO	0	0.001	-0.012	17.585	-0.605	-0.605	0.000	0.000	0.000	0.000
51	A	135	GLU	-1	-0.899	-0.953	13.039	20.258	20.258	0.000	0.000	0.000	0.000
52	A	136	LEU	0	0.013	0.015	15.951	-0.304	-0.304	0.000	0.000	0.000	0.000
53	A	137	ASN	0	-0.029	-0.028	17.236	-1.233	-1.233	0.000	0.000	0.000	0.000
54	A	138	LYS	1	0.878	0.937	18.047	-17.546	-17.546	0.000	0.000	0.000	0.000
55	A	139	VAL	0	0.008	0.000	14.888	-0.615	-0.615	0.000	0.000	0.000	0.000
56	A	140	LYS	1	0.930	0.966	18.302	-15.146	-15.146	0.000	0.000	0.000	0.000
57	A	141	LEU	0	0.000	-0.007	21.306	-0.748	-0.748	0.000	0.000	0.000	0.000
58	A	142	LEU	0	-0.042	0.001	19.368	-0.703	-0.703	0.000	0.000	0.000	0.000
59	A	143	PHE	0	0.047	0.022	21.108	-0.416	-0.416	0.000	0.000	0.000	0.000
60	A	144	GLU	-1	-0.773	-0.876	22.931	11.274	11.274	0.000	0.000	0.000	0.000
61	A	145	ARG	1	0.955	0.980	25.577	-12.381	-12.381	0.000	0.000	0.000	0.000
62	A	146	GLY	0	0.044	0.017	25.280	-0.357	-0.357	0.000	0.000	0.000	0.000
63	A	147	LYS	1	0.791	0.889	26.280	-11.964	-11.964	0.000	0.000	0.000	0.000
64	A	148	GLU	-1	-0.841	-0.902	28.405	10.294	10.294	0.000	0.000	0.000	0.000
65	A	149	SER	0	-0.030	-0.013	29.094	-0.497	-0.497	0.000	0.000	0.000	0.000
66	A	150	LEU	0	-0.023	-0.007	27.005	-0.260	-0.260	0.000	0.000	0.000	0.000
67	A	151	GLU	-1	-0.866	-0.933	31.391	9.517	9.517	0.000	0.000	0.000	0.000
68	A	152	SER	0	-0.055	-0.039	34.067	-0.437	-0.437	0.000	0.000	0.000	0.000
69	A	153	GLU	-1	-0.761	-0.867	33.310	8.952	8.952	0.000	0.000	0.000	0.000
70	A	154	PHE	0	0.012	0.015	35.285	-0.256	-0.256	0.000	0.000	0.000	0.000
71	A	155	ARG	1	0.980	0.993	37.025	-7.868	-7.868	0.000	0.000	0.000	0.000
72	A	156	SER	0	0.033	0.031	37.295	-0.288	-0.288	0.000	0.000	0.000	0.000
73	A	157	LEU	0	-0.019	0.009	35.663	-0.244	-0.244	0.000	0.000	0.000	0.000
74	A	158	MET	0	0.040	0.029	39.946	-0.199	-0.199	0.000	0.000	0.000	0.000
75	A	159	THR	0	-0.061	-0.043	42.608	-0.268	-0.268	0.000	0.000	0.000	0.000
76	A	160	ARG	1	0.756	0.847	37.223	-8.574	-8.574	0.000	0.000	0.000	0.000
77	A	161	HIS	0	0.028	0.022	41.856	-0.214	-0.214	0.000	0.000	0.000	0.000
78	A	162	SER	0	-0.013	0.004	45.706	-0.115	-0.115	0.000	0.000	0.000	0.000
79	A	163	LYS	1	0.821	0.903	47.976	-6.806	-6.806	0.000	0.000	0.000	0.000
80	A	164	VAL	0	-0.018	-0.006	51.274	0.010	0.010	0.000	0.000	0.000	0.000
81	A	165	VAL	0	0.013	0.013	54.655	0.015	0.015	0.000	0.000	0.000	0.000
82	A	166	SER	0	0.004	-0.003	56.482	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	167	PRO	0	0.046	0.003	59.440	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	168	VAL	0	-0.016	0.002	62.969	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	169	LEU	0	0.063	0.043	56.403	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	170	LEU	0	0.006	-0.004	59.711	0.005	0.005	0.000	0.000	0.000	0.000
87	A	171	LEU	0	-0.032	-0.013	61.670	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	172	ASP	-1	-0.899	-0.948	62.287	5.067	5.067	0.000	0.000	0.000	0.000
89	A	173	LEU	0	-0.048	-0.025	57.615	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	174	ILE	0	-0.057	-0.036	61.580	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	175	SER	0	-0.059	-0.032	64.588	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	176	ALA	0	-0.050	-0.020	62.488	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	177	ASP	-1	-0.906	-0.940	63.736	5.035	5.035	0.000	0.000	0.000	0.000
94	A	178	ASP	-1	-0.872	-0.899	57.622	5.654	5.654	0.000	0.000	0.000	0.000
95	A	179	GLU	-1	-0.951	-0.989	53.108	6.177	6.177	0.000	0.000	0.000	0.000
96	A	188	LEU	0	0.006	-0.006	52.087	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	189	GLU	-1	-0.855	-0.934	46.314	7.039	7.039	0.000	0.000	0.000	0.000
98	A	190	HIS	0	0.041	0.017	47.892	0.034	0.034	0.000	0.000	0.000	0.000
99	A	191	LEU	0	-0.053	-0.018	42.257	0.008	0.008	0.000	0.000	0.000	0.000
100	A	192	PRO	0	0.039	0.024	42.806	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	193	GLU	-1	-0.819	-0.901	40.076	8.156	8.156	0.000	0.000	0.000	0.000
102	A	194	SER	0	-0.044	-0.030	38.130	0.144	0.144	0.000	0.000	0.000	0.000
103	A	195	VAL	0	0.001	-0.006	37.587	0.247	0.247	0.000	0.000	0.000	0.000
104	A	196	LEU	0	0.007	0.010	38.849	0.137	0.137	0.000	0.000	0.000	0.000
105	A	197	ARG	1	0.913	0.951	31.313	-9.611	-9.611	0.000	0.000	0.000	0.000
106	A	198	ASP	-1	-0.859	-0.940	33.832	9.938	9.938	0.000	0.000	0.000	0.000
107	A	199	VAL	0	-0.024	-0.023	34.530	0.203	0.203	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.018	0.014	35.569	0.107	0.107	0.000	0.000	0.000	0.000
109	A	201	ARG	1	0.831	0.910	25.438	-11.523	-11.523	0.000	0.000	0.000	0.000
110	A	202	ILE	0	-0.013	-0.019	31.514	0.304	0.304	0.000	0.000	0.000	0.000
111	A	203	SER	0	-0.052	-0.036	32.497	0.208	0.208	0.000	0.000	0.000	0.000
112	A	204	ARG	1	0.828	0.871	32.527	-8.686	-8.686	0.000	0.000	0.000	0.000
113	A	205	TRP	0	0.022	0.023	24.566	0.050	0.050	0.000	0.000	0.000	0.000
114	A	206	LEU	0	0.004	-0.014	29.385	0.252	0.252	0.000	0.000	0.000	0.000
115	A	207	VAL	0	-0.065	-0.030	31.633	-0.134	-0.134	0.000	0.000	0.000	0.000
116	A	208	GLU	-1	-0.910	-0.930	26.348	11.889	11.889	0.000	0.000	0.000	0.000
117	A	209	TYR	0	-0.061	-0.041	23.418	0.673	0.673	0.000	0.000	0.000	0.000
118	A	210	GLY	0	0.002	0.000	27.790	0.128	0.128	0.000	0.000	0.000	0.000
119	A	211	ARG	1	0.708	0.818	29.592	-10.456	-10.456	0.000	0.000	0.000	0.000
120	A	212	ASN	0	-0.026	-0.021	32.690	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	213	GLN	0	0.061	0.020	35.476	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	214	ASP	-1	-0.793	-0.875	38.130	7.776	7.776	0.000	0.000	0.000	0.000
123	A	215	PHE	0	-0.021	-0.009	35.411	-0.209	-0.209	0.000	0.000	0.000	0.000
124	A	216	MET	0	0.006	0.015	37.930	-0.192	-0.192	0.000	0.000	0.000	0.000
125	A	217	ASN	0	0.002	-0.021	41.657	-0.323	-0.323	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.064	-0.029	40.986	-0.178	-0.178	0.000	0.000	0.000	0.000
127	A	219	TYR	0	0.038	0.010	42.297	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	220	TYR	0	0.043	0.017	44.054	-0.170	-0.170	0.000	0.000	0.000	0.000
129	A	221	GLN	0	-0.007	-0.001	45.813	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	222	ILE	0	-0.054	-0.024	43.720	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	223	ARG	1	0.779	0.843	46.614	-6.820	-6.820	0.000	0.000	0.000	0.000
132	A	224	SER	0	0.009	-0.012	49.482	-0.165	-0.165	0.000	0.000	0.000	0.000
133	A	225	SER	0	-0.039	-0.030	51.230	-0.162	-0.162	0.000	0.000	0.000	0.000
134	A	226	GLN	0	-0.030	-0.021	50.613	-0.204	-0.204	0.000	0.000	0.000	0.000
135	A	227	LEU	0	0.049	0.049	53.553	-0.113	-0.113	0.000	0.000	0.000	0.000
136	A	228	ASP	-1	-0.742	-0.865	55.301	5.339	5.339	0.000	0.000	0.000	0.000
137	A	229	ARG	1	0.861	0.934	54.846	-6.029	-6.029	0.000	0.000	0.000	0.000
138	A	230	SER	0	-0.007	-0.011	56.229	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	231	ILE	0	0.004	0.017	58.898	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	232	LYS	1	0.844	0.886	61.080	-5.432	-5.432	0.000	0.000	0.000	0.000
141	A	233	GLY	0	0.004	0.007	61.781	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	234	LEU	0	-0.021	-0.013	62.931	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	235	LYS	1	0.824	0.902	64.814	-4.743	-4.743	0.000	0.000	0.000	0.000
144	A	236	GLU	-1	-0.846	-0.912	66.242	4.630	4.630	0.000	0.000	0.000	0.000
145	A	237	HIS	0	0.023	0.016	65.959	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	238	PHE	0	0.036	0.018	67.926	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	239	ARG	1	0.763	0.861	70.228	-4.674	-4.674	0.000	0.000	0.000	0.000
148	A	240	LYS	1	0.854	0.937	66.880	-4.922	-4.922	0.000	0.000	0.000	0.000
149	A	241	SER	0	-0.122	-0.063	71.043	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	275	LEU	0	0.010	-0.011	79.961	0.010	0.010	0.000	0.000	0.000	0.000
151	A	276	ASP	-1	-0.839	-0.915	78.895	4.139	4.139	0.000	0.000	0.000	0.000
152	A	277	VAL	0	0.027	0.017	74.845	0.060	0.060	0.000	0.000	0.000	0.000
153	A	278	GLU	-1	-0.750	-0.864	73.138	4.588	4.588	0.000	0.000	0.000	0.000
154	A	279	THR	0	-0.059	-0.036	73.726	0.050	0.050	0.000	0.000	0.000	0.000
155	A	280	ASP	-1	-0.826	-0.939	73.768	4.535	4.535	0.000	0.000	0.000	0.000
156	A	281	ALA	0	0.008	0.024	70.468	0.080	0.080	0.000	0.000	0.000	0.000
157	A	282	TYR	0	-0.020	-0.022	68.565	0.079	0.079	0.000	0.000	0.000	0.000
158	A	283	ILE	0	-0.003	0.002	69.280	0.070	0.070	0.000	0.000	0.000	0.000
159	A	284	HIS	1	0.881	0.938	67.706	-4.579	-4.579	0.000	0.000	0.000	0.000
160	A	285	CYS	0	-0.028	-0.016	65.234	0.110	0.110	0.000	0.000	0.000	0.000
161	A	286	VAL	0	-0.015	-0.010	64.475	0.100	0.100	0.000	0.000	0.000	0.000
162	A	287	SER	0	0.014	0.004	64.506	0.041	0.041	0.000	0.000	0.000	0.000
163	A	288	ALA	0	-0.011	-0.007	61.977	0.085	0.085	0.000	0.000	0.000	0.000
164	A	289	PHE	0	-0.017	-0.012	58.608	0.114	0.114	0.000	0.000	0.000	0.000
165	A	290	VAL	0	0.008	0.016	58.957	0.118	0.118	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.868	0.928	58.536	-5.140	-5.140	0.000	0.000	0.000	0.000
167	A	292	LEU	0	-0.005	-0.007	55.708	0.138	0.138	0.000	0.000	0.000	0.000
168	A	293	ALA	0	0.000	0.003	54.648	0.153	0.153	0.000	0.000	0.000	0.000
169	A	294	GLN	0	0.041	-0.001	53.841	0.151	0.151	0.000	0.000	0.000	0.000
170	A	295	SER	0	-0.033	0.011	52.507	0.162	0.162	0.000	0.000	0.000	0.000
171	A	296	GLU	-1	-0.791	-0.868	50.145	6.647	6.647	0.000	0.000	0.000	0.000
172	A	297	TYR	0	-0.015	-0.030	47.850	0.132	0.132	0.000	0.000	0.000	0.000
173	A	298	ARG	1	0.818	0.866	48.121	-5.929	-5.929	0.000	0.000	0.000	0.000
174	A	299	LEU	0	-0.020	0.001	44.975	0.164	0.164	0.000	0.000	0.000	0.000
175	A	300	LEU	0	-0.061	-0.030	44.400	0.204	0.204	0.000	0.000	0.000	0.000
176	A	301	MET	0	-0.008	-0.001	43.730	0.147	0.147	0.000	0.000	0.000	0.000
177	A	302	GLU	-1	-0.848	-0.887	39.521	8.309	8.309	0.000	0.000	0.000	0.000
178	A	303	ILE	0	-0.009	0.001	39.432	0.299	0.299	0.000	0.000	0.000	0.000
179	A	304	ILE	0	-0.041	-0.003	39.461	0.220	0.220	0.000	0.000	0.000	0.000
180	A	305	PRO	0	0.049	0.014	37.342	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	306	GLU	-1	-0.815	-0.907	39.913	7.155	7.155	0.000	0.000	0.000	0.000
182	A	307	HIS	0	-0.003	-0.006	39.317	-0.296	-0.296	0.000	0.000	0.000	0.000
183	A	308	HIS	0	-0.005	-0.015	39.755	-0.312	-0.312	0.000	0.000	0.000	0.000
184	A	309	GLN	0	0.023	0.044	42.919	-0.323	-0.323	0.000	0.000	0.000	0.000
185	A	310	LYS	1	0.917	0.969	45.662	-6.406	-6.406	0.000	0.000	0.000	0.000
186	A	311	LYS	1	0.878	0.936	44.379	-7.370	-7.370	0.000	0.000	0.000	0.000
187	A	312	THR	0	0.006	0.001	44.536	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	313	PHE	0	0.011	-0.009	47.210	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	314	ASP	-1	-0.745	-0.867	50.050	5.848	5.848	0.000	0.000	0.000	0.000
190	A	315	SER	0	-0.053	-0.028	49.350	-0.122	-0.122	0.000	0.000	0.000	0.000
191	A	316	LEU	0	-0.079	-0.021	48.140	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	317	ILE	0	0.022	0.006	51.311	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	318	GLN	0	-0.032	-0.015	54.734	-0.243	-0.243	0.000	0.000	0.000	0.000
194	A	319	ASP	-1	-0.825	-0.888	54.824	5.826	5.826	0.000	0.000	0.000	0.000
195	A	320	ALA	0	-0.009	0.000	57.265	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	321	LEU	0	-0.020	0.005	58.927	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	322	ASP	-1	-0.807	-0.901	60.583	5.239	5.239	0.000	0.000	0.000	0.000
198	A	323	GLY	0	-0.017	-0.005	61.637	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	324	LEU	0	0.013	0.013	63.210	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	325	MET	0	-0.018	-0.001	64.639	-0.126	-0.126	0.000	0.000	0.000	0.000
201	A	326	LEU	0	0.012	0.004	64.595	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	327	GLU	-1	-0.884	-0.921	67.495	4.623	4.623	0.000	0.000	0.000	0.000
203	A	328	GLY	0	0.050	0.024	69.213	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	329	GLU	-1	-0.793	-0.912	70.745	4.405	4.405	0.000	0.000	0.000	0.000
205	A	330	ASN	0	-0.083	-0.046	70.587	-0.129	-0.129	0.000	0.000	0.000	0.000
206	A	331	ILE	0	0.018	0.022	73.068	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	332	VAL	0	0.011	0.014	75.230	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	333	SER	0	-0.041	-0.026	76.255	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	334	ALA	0	-0.045	-0.033	77.838	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	335	ALA	0	0.079	0.040	79.738	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	336	ARG	1	0.934	0.966	78.182	-4.191	-4.191	0.000	0.000	0.000	0.000
212	A	337	LYS	1	0.912	0.950	78.314	-4.202	-4.202	0.000	0.000	0.000	0.000
213	A	338	ALA	0	-0.037	-0.005	83.885	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	339	ILE	0	0.037	0.019	84.456	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	340	ILE	0	-0.020	0.001	85.208	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.787	0.885	84.987	-3.839	-3.839	0.000	0.000	0.000	0.000
217	A	342	HIS	0	-0.036	-0.013	90.054	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	343	ASP	-1	-0.772	-0.820	87.344	3.745	3.745	0.000	0.000	0.000	0.000
219	A	344	PHE	0	0.044	0.000	87.745	0.053	0.053	0.000	0.000	0.000	0.000
220	A	345	SER	0	-0.022	-0.014	87.735	0.024	0.024	0.000	0.000	0.000	0.000
221	A	346	THR	0	-0.052	-0.058	82.360	0.052	0.052	0.000	0.000	0.000	0.000
222	A	347	VAL	0	-0.031	-0.031	82.866	0.044	0.044	0.000	0.000	0.000	0.000
223	A	348	LEU	0	0.036	0.029	82.773	0.042	0.042	0.000	0.000	0.000	0.000
224	A	349	THR	0	0.012	-0.001	79.503	0.017	0.017	0.000	0.000	0.000	0.000
225	A	350	VAL	0	0.000	-0.006	77.897	0.063	0.063	0.000	0.000	0.000	0.000
226	A	351	PHE	0	-0.009	0.004	78.155	0.049	0.049	0.000	0.000	0.000	0.000
227	A	352	PRO	0	0.015	0.002	77.690	0.039	0.039	0.000	0.000	0.000	0.000
228	A	353	ILE	0	0.028	0.021	72.843	0.058	0.058	0.000	0.000	0.000	0.000
229	A	354	LEU	0	0.003	0.010	73.846	0.067	0.067	0.000	0.000	0.000	0.000
230	A	355	ARG	1	0.802	0.872	74.774	-4.042	-4.042	0.000	0.000	0.000	0.000
231	A	356	HIS	0	0.034	0.022	68.914	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	357	LEU	0	-0.001	0.002	69.194	0.081	0.081	0.000	0.000	0.000	0.000
233	A	358	LYS	1	0.804	0.882	70.015	-4.247	-4.247	0.000	0.000	0.000	0.000
234	A	359	GLN	0	-0.030	-0.021	71.024	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	360	THR	0	0.033	0.012	65.363	0.056	0.056	0.000	0.000	0.000	0.000
236	A	361	LYS	1	0.819	0.902	65.832	-4.795	-4.795	0.000	0.000	0.000	0.000
237	A	362	PRO	0	-0.009	-0.012	65.197	0.085	0.085	0.000	0.000	0.000	0.000
238	A	363	GLU	-1	-0.796	-0.875	62.121	5.287	5.287	0.000	0.000	0.000	0.000
239	A	364	PHE	0	0.004	-0.011	61.105	0.117	0.117	0.000	0.000	0.000	0.000
240	A	365	ASP	-1	-0.836	-0.904	60.657	5.116	5.116	0.000	0.000	0.000	0.000
241	A	366	GLN	0	-0.047	-0.016	58.416	0.144	0.144	0.000	0.000	0.000	0.000
242	A	367	VAL	0	-0.006	-0.005	56.550	0.121	0.121	0.000	0.000	0.000	0.000
243	A	368	LEU	0	0.002	0.013	55.666	0.129	0.129	0.000	0.000	0.000	0.000
244	A	369	GLN	0	0.075	0.068	56.426	0.082	0.082	0.000	0.000	0.000	0.000
245	A	370	GLY	0	-0.043	-0.033	53.217	0.130	0.130	0.000	0.000	0.000	0.000
246	A	371	THR	0	-0.050	-0.031	53.224	0.064	0.064	0.000	0.000	0.000	0.000
247	A	372	ALA	0	0.034	0.002	55.094	-0.072	-0.072	0.000	0.000	0.000	0.000
248	A	373	ALA	0	0.005	-0.010	56.868	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	374	SER	0	-0.009	-0.011	58.462	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	375	THR	0	-0.022	-0.028	56.692	-0.074	-0.074	0.000	0.000	0.000	0.000
251	A	376	LYS	1	0.868	0.928	57.606	-5.696	-5.696	0.000	0.000	0.000	0.000
252	A	377	ASN	0	-0.021	-0.018	61.800	-0.062	-0.062	0.000	0.000	0.000	0.000
253	A	378	LYS	1	0.794	0.897	59.634	-5.518	-5.518	0.000	0.000	0.000	0.000
254	A	379	LEU	0	0.073	0.037	65.096	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	380	PRO	0	-0.029	-0.025	66.389	-0.082	-0.082	0.000	0.000	0.000	0.000
256	A	381	GLY	0	0.028	0.041	68.590	-0.085	-0.085	0.000	0.000	0.000	0.000
257	A	382	LEU	0	0.046	0.036	69.206	-0.077	-0.077	0.000	0.000	0.000	0.000
258	A	383	ILE	0	-0.034	-0.020	70.223	-0.077	-0.077	0.000	0.000	0.000	0.000
259	A	384	THR	0	0.018	-0.001	72.980	-0.083	-0.083	0.000	0.000	0.000	0.000
260	A	385	SER	0	-0.074	-0.036	73.982	-0.110	-0.110	0.000	0.000	0.000	0.000
261	A	386	MET	0	-0.023	-0.023	74.079	-0.069	-0.069	0.000	0.000	0.000	0.000
262	A	387	GLU	-1	-0.820	-0.904	76.790	4.186	4.186	0.000	0.000	0.000	0.000
263	A	388	THR	0	0.006	-0.005	78.371	-0.072	-0.072	0.000	0.000	0.000	0.000
264	A	389	ILE	0	-0.071	-0.037	79.205	-0.064	-0.064	0.000	0.000	0.000	0.000
265	A	390	GLY	0	0.049	0.015	81.276	-0.052	-0.052	0.000	0.000	0.000	0.000
266	A	391	ALA	0	0.030	0.005	83.077	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	392	LYS	1	0.800	0.883	84.506	-3.800	-3.800	0.000	0.000	0.000	0.000
268	A	393	ALA	0	0.011	0.006	85.414	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	394	LEU	0	0.024	0.013	86.631	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.765	-0.855	89.111	3.522	3.522	0.000	0.000	0.000	0.000
271	A	396	ASP	-1	-0.809	-0.884	89.601	3.632	3.632	0.000	0.000	0.000	0.000
272	A	397	PHE	0	-0.009	0.001	91.400	-0.054	-0.054	0.000	0.000	0.000	0.000
273	A	398	ALA	0	-0.015	-0.010	93.224	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	399	ASP	-1	-0.784	-0.887	94.799	3.348	3.348	0.000	0.000	0.000	0.000
275	A	400	ASN	0	-0.039	-0.025	94.091	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	401	ILE	0	-0.009	-0.002	96.862	-0.046	-0.046	0.000	0.000	0.000	0.000
277	A	402	LYS	1	0.759	0.882	98.197	-3.380	-3.380	0.000	0.000	0.000	0.000
278	A	403	ASN	0	-0.053	-0.035	98.297	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	404	ASP	-1	-0.807	-0.874	101.122	3.191	3.191	0.000	0.000	0.000	0.000
280	A	405	PRO	0	-0.010	-0.001	102.385	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	406	ASP	-1	-0.785	-0.871	105.610	3.010	3.010	0.000	0.000	0.000	0.000
282	A	407	LYS	1	0.812	0.883	109.002	-3.024	-3.024	0.000	0.000	0.000	0.000
283	A	408	GLU	-1	-0.845	-0.937	110.554	2.862	2.862	0.000	0.000	0.000	0.000
284	A	409	TYR	0	-0.048	-0.021	105.339	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	410	ASN	0	-0.020	-0.015	105.211	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	411	MET	0	0.030	0.031	108.295	0.033	0.033	0.000	0.000	0.000	0.000
287	A	412	PRO	0	-0.006	0.020	110.068	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	413	LYS	1	0.923	0.940	112.515	-2.879	-2.879	0.000	0.000	0.000	0.000
289	A	414	ASP	-1	-0.831	-0.899	114.236	2.866	2.866	0.000	0.000	0.000	0.000
290	A	415	GLY	0	0.046	0.025	114.717	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	416	THR	0	-0.021	-0.004	110.230	0.008	0.008	0.000	0.000	0.000	0.000
292	A	417	VAL	0	-0.056	-0.033	106.222	0.001	0.001	0.000	0.000	0.000	0.000
293	A	418	HIS	0	-0.003	-0.014	104.777	0.019	0.019	0.000	0.000	0.000	0.000
294	A	419	GLU	-1	-0.831	-0.907	100.208	3.285	3.285	0.000	0.000	0.000	0.000
295	A	420	LEU	0	0.022	0.019	100.056	0.038	0.038	0.000	0.000	0.000	0.000
296	A	421	THR	0	-0.029	-0.036	100.944	0.035	0.035	0.000	0.000	0.000	0.000
297	A	422	SER	0	-0.030	-0.018	100.967	0.009	0.009	0.000	0.000	0.000	0.000
298	A	423	ASN	0	-0.034	-0.036	97.306	0.037	0.037	0.000	0.000	0.000	0.000
299	A	424	ALA	0	0.002	0.006	96.516	0.044	0.044	0.000	0.000	0.000	0.000
300	A	425	ILE	0	-0.039	-0.022	96.774	0.029	0.029	0.000	0.000	0.000	0.000
301	A	426	LEU	0	0.018	0.014	93.964	0.029	0.029	0.000	0.000	0.000	0.000
302	A	427	PHE	0	0.022	0.012	88.934	0.042	0.042	0.000	0.000	0.000	0.000
303	A	428	LEU	0	-0.009	-0.019	91.980	0.037	0.037	0.000	0.000	0.000	0.000
304	A	429	GLN	0	-0.051	-0.035	93.069	0.021	0.021	0.000	0.000	0.000	0.000
305	A	430	GLN	0	0.022	0.015	88.879	0.028	0.028	0.000	0.000	0.000	0.000
306	A	431	LEU	0	0.000	0.005	87.652	0.053	0.053	0.000	0.000	0.000	0.000
307	A	432	LEU	0	-0.082	-0.045	88.350	0.020	0.020	0.000	0.000	0.000	0.000
308	A	433	ASP	-1	-0.886	-0.934	85.383	3.775	3.775	0.000	0.000	0.000	0.000
309	A	434	PHE	0	-0.029	-0.020	81.001	0.080	0.080	0.000	0.000	0.000	0.000
310	A	435	GLN	0	0.015	0.004	84.617	0.007	0.007	0.000	0.000	0.000	0.000
311	A	436	GLU	-1	-0.751	-0.839	80.771	4.023	4.023	0.000	0.000	0.000	0.000
312	A	437	THR	0	-0.039	-0.034	79.522	0.040	0.040	0.000	0.000	0.000	0.000
313	A	438	ALA	0	0.040	0.010	81.485	0.018	0.018	0.000	0.000	0.000	0.000
314	A	439	GLY	0	0.007	0.006	84.657	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	440	ALA	0	-0.073	-0.041	79.633	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	441	MET	0	0.008	0.036	80.943	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	442	LEU	0	-0.032	-0.004	81.948	0.001	0.001	0.000	0.000	0.000	0.000
318	A	443	ALA	0	-0.006	-0.013	82.916	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	444	SER	0	-0.087	-0.048	78.989	0.016	0.016	0.000	0.000	0.000	0.000
320	A	445	GLN	0	-0.061	-0.036	80.253	0.014	0.014	0.000	0.000	0.000	0.000
321	A	446	GLU	-1	-0.986	-0.977	83.280	3.733	3.733	0.000	0.000	0.000	0.000
322	A	455	SER	0	0.067	0.034	81.243	0.001	0.001	0.000	0.000	0.000	0.000
323	A	456	SER	0	0.028	-0.006	81.949	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	457	GLU	-1	-0.807	-0.889	84.094	3.571	3.571	0.000	0.000	0.000	0.000
325	A	458	PHE	0	-0.031	-0.005	85.250	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	459	SER	0	0.004	-0.005	84.077	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	460	LYS	1	0.977	0.999	86.193	-3.653	-3.653	0.000	0.000	0.000	0.000
328	A	461	ARG	1	0.810	0.893	89.054	-3.532	-3.532	0.000	0.000	0.000	0.000
329	A	462	LEU	0	0.021	0.034	87.108	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	463	LEU	0	0.056	0.026	88.184	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	464	SER	0	-0.023	-0.017	90.291	-0.043	-0.043	0.000	0.000	0.000	0.000
332	A	465	THR	0	-0.014	-0.034	93.487	-0.050	-0.050	0.000	0.000	0.000	0.000
333	A	466	TYR	0	-0.065	-0.045	91.594	-0.037	-0.037	0.000	0.000	0.000	0.000
334	A	467	ILE	0	0.034	0.013	92.430	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	468	CYS	0	-0.059	-0.031	95.509	-0.043	-0.043	0.000	0.000	0.000	0.000
336	A	469	LYS	1	0.825	0.916	92.658	-3.568	-3.568	0.000	0.000	0.000	0.000
337	A	470	VAL	0	0.022	0.022	94.773	-0.037	-0.037	0.000	0.000	0.000	0.000
338	A	471	LEU	0	0.006	0.002	97.981	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	472	GLY	0	0.009	0.005	101.038	-0.039	-0.039	0.000	0.000	0.000	0.000
340	A	473	ASN	0	-0.050	-0.046	99.983	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	474	LEU	0	0.050	0.028	101.568	-0.026	-0.026	0.000	0.000	0.000	0.000
342	A	475	GLN	0	-0.026	-0.016	103.254	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	476	LEU	0	0.038	0.018	105.405	-0.039	-0.039	0.000	0.000	0.000	0.000
344	A	477	ASN	0	0.017	0.013	104.143	-0.050	-0.050	0.000	0.000	0.000	0.000
345	A	478	LEU	0	0.004	-0.005	106.409	-0.032	-0.032	0.000	0.000	0.000	0.000
346	A	479	LEU	0	-0.030	-0.016	108.724	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	480	SER	0	-0.032	-0.004	109.090	-0.038	-0.038	0.000	0.000	0.000	0.000
348	A	481	LYS	1	0.795	0.861	105.038	-3.148	-3.148	0.000	0.000	0.000	0.000
349	A	482	SER	0	-0.046	-0.028	111.108	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	483	LYS	1	0.825	0.913	114.271	-2.878	-2.878	0.000	0.000	0.000	0.000
351	A	484	VAL	0	0.016	0.029	112.763	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	485	TYR	0	-0.038	-0.038	114.377	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	486	GLU	-1	-0.910	-0.955	118.913	2.650	2.650	0.000	0.000	0.000	0.000
354	A	487	ASP	-1	-0.866	-0.930	122.168	2.626	2.626	0.000	0.000	0.000	0.000
355	A	488	PRO	0	0.029	0.003	121.388	0.023	0.023	0.000	0.000	0.000	0.000
356	A	489	ALA	0	-0.011	-0.008	121.288	0.017	0.017	0.000	0.000	0.000	0.000
357	A	490	LEU	0	-0.013	0.008	118.137	0.018	0.018	0.000	0.000	0.000	0.000
358	A	491	SER	0	-0.007	-0.025	117.114	0.020	0.020	0.000	0.000	0.000	0.000
359	A	492	ALA	0	-0.031	-0.006	116.461	0.029	0.029	0.000	0.000	0.000	0.000
360	A	493	ILE	0	0.005	0.000	116.917	0.023	0.023	0.000	0.000	0.000	0.000
361	A	494	PHE	0	0.034	0.024	109.541	0.028	0.028	0.000	0.000	0.000	0.000
362	A	495	LEU	0	-0.026	0.000	111.914	0.035	0.035	0.000	0.000	0.000	0.000
363	A	496	HIS	0	-0.011	0.003	112.311	0.021	0.021	0.000	0.000	0.000	0.000
364	A	497	ASN	0	-0.027	-0.040	111.937	0.020	0.020	0.000	0.000	0.000	0.000
365	A	498	ASN	0	0.034	0.037	107.990	0.064	0.064	0.000	0.000	0.000	0.000
366	A	499	TYR	0	0.010	0.002	107.764	0.024	0.024	0.000	0.000	0.000	0.000
367	A	500	ASN	0	-0.012	-0.023	108.574	0.011	0.011	0.000	0.000	0.000	0.000
368	A	501	TYR	0	-0.004	0.005	101.250	0.012	0.012	0.000	0.000	0.000	0.000
369	A	502	ILE	0	0.025	0.025	103.318	0.031	0.031	0.000	0.000	0.000	0.000
370	A	503	LEU	0	-0.004	0.010	104.018	0.030	0.030	0.000	0.000	0.000	0.000
371	A	504	LYS	1	0.879	0.926	105.212	-2.937	-2.937	0.000	0.000	0.000	0.000
372	A	505	SER	0	-0.048	-0.040	101.203	0.016	0.016	0.000	0.000	0.000	0.000
373	A	506	LEU	0	-0.028	-0.021	100.325	0.039	0.039	0.000	0.000	0.000	0.000
374	A	507	GLU	-1	-0.802	-0.873	100.669	3.092	3.092	0.000	0.000	0.000	0.000
375	A	508	LYS	1	0.795	0.898	99.891	-3.177	-3.177	0.000	0.000	0.000	0.000
376	A	509	SER	0	0.028	0.016	95.523	0.043	0.043	0.000	0.000	0.000	0.000
377	A	510	GLU	-1	-0.857	-0.918	91.640	3.564	3.564	0.000	0.000	0.000	0.000
378	A	511	LEU	0	0.050	0.023	95.105	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	512	ILE	0	0.018	0.012	96.938	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	513	GLN	0	-0.018	-0.006	94.170	0.012	0.012	0.000	0.000	0.000	0.000
381	A	514	LEU	0	0.002	-0.001	91.105	0.006	0.006	0.000	0.000	0.000	0.000
382	A	515	VAL	0	0.035	0.032	95.274	0.002	0.002	0.000	0.000	0.000	0.000
383	A	516	ALA	0	0.019	0.021	98.449	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	517	VAL	0	-0.004	0.011	93.261	-0.016	-0.016	0.000	0.000	0.000	0.000
385	A	518	THR	0	-0.030	-0.038	95.721	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	519	GLN	0	-0.039	-0.021	98.473	-0.056	-0.056	0.000	0.000	0.000	0.000
387	A	520	LYS	1	0.881	0.923	98.697	-3.311	-3.311	0.000	0.000	0.000	0.000
388	A	521	THR	0	0.029	0.022	103.384	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	522	ALA	0	0.012	0.030	103.751	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	523	GLU	-1	-0.855	-0.917	105.158	3.033	3.033	0.000	0.000	0.000	0.000
391	A	524	ARG	1	0.877	0.889	106.817	-2.948	-2.948	0.000	0.000	0.000	0.000
392	A	525	SER	0	0.015	-0.008	108.659	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	526	TYR	0	0.024	0.014	103.455	-0.023	-0.023	0.000	0.000	0.000	0.000
394	A	527	ARG	1	0.786	0.853	108.081	-3.037	-3.037	0.000	0.000	0.000	0.000
395	A	528	GLU	-1	-0.791	-0.858	112.712	2.865	2.865	0.000	0.000	0.000	0.000
396	A	529	HIS	0	-0.047	-0.031	112.393	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	530	ILE	0	-0.013	-0.007	110.615	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	531	GLU	-1	-0.817	-0.891	114.952	2.707	2.707	0.000	0.000	0.000	0.000
399	A	532	GLN	0	-0.004	-0.005	117.971	-0.039	-0.039	0.000	0.000	0.000	0.000
400	A	533	GLN	0	-0.046	-0.017	115.492	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	534	ILE	0	0.018	0.014	118.063	-0.019	-0.019	0.000	0.000	0.000	0.000
402	A	535	GLN	0	-0.042	-0.040	120.924	-0.031	-0.031	0.000	0.000	0.000	0.000
403	A	536	THR	0	-0.082	-0.056	121.028	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	537	TYR	0	0.005	-0.016	121.702	-0.021	-0.021	0.000	0.000	0.000	0.000
405	A	538	GLN	0	0.025	0.019	123.499	-0.028	-0.028	0.000	0.000	0.000	0.000
406	A	539	ARG	1	0.891	0.957	123.256	-2.679	-2.679	0.000	0.000	0.000	0.000
407	A	540	SER	0	-0.026	-0.019	126.743	-0.025	-0.025	0.000	0.000	0.000	0.000
408	A	541	TRP	0	0.054	0.004	128.018	-0.037	-0.037	0.000	0.000	0.000	0.000
409	A	542	LEU	0	0.007	0.024	131.223	-0.024	-0.024	0.000	0.000	0.000	0.000
410	A	543	LYS	1	0.802	0.878	133.288	-2.471	-2.471	0.000	0.000	0.000	0.000
411	A	544	VAL	0	-0.026	-0.007	133.814	-0.019	-0.019	0.000	0.000	0.000	0.000
412	A	545	THR	0	0.061	0.005	134.761	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	546	ASP	-1	-0.814	-0.895	137.349	2.386	2.386	0.000	0.000	0.000	0.000
414	A	547	TYR	0	-0.054	-0.009	139.373	-0.019	-0.019	0.000	0.000	0.000	0.000
415	A	548	ILE	0	-0.052	-0.028	138.984	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	549	ALA	0	0.047	0.032	139.501	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	550	GLU	-1	-0.776	-0.877	141.635	2.270	2.270	0.000	0.000	0.000	0.000
418	A	551	LYS	1	0.799	0.897	137.627	-2.404	-2.404	0.000	0.000	0.000	0.000
419	A	552	ASN	0	-0.032	-0.006	143.364	-0.022	-0.022	0.000	0.000	0.000	0.000
420	A	553	LEU	0	0.012	0.017	145.485	-0.011	-0.011	0.000	0.000	0.000	0.000
421	A	554	PRO	0	-0.053	-0.019	148.303	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	555	VAL	0	0.041	0.010	150.313	0.001	0.001	0.000	0.000	0.000	0.000
423	A	556	PHE	0	-0.033	-0.007	152.012	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	557	GLN	0	0.052	0.018	150.394	0.017	0.017	0.000	0.000	0.000	0.000
425	A	558	PRO	0	-0.007	0.004	155.077	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	559	GLY	0	0.067	0.016	158.126	0.009	0.009	0.000	0.000	0.000	0.000
427	A	560	VAL	0	-0.058	-0.019	160.320	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	561	LYN	0	0.076	0.052	162.707	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	562	LEU	0	0.000	0.003	156.891	0.004	0.004	0.000	0.000	0.000	0.000
430	A	563	ARG	1	0.874	0.899	160.187	-2.053	-2.053	0.000	0.000	0.000	0.000
431	A	564	ASP	-1	-0.821	-0.901	159.710	2.066	2.066	0.000	0.000	0.000	0.000
432	A	565	LYS	1	0.909	0.931	157.171	-2.047	-2.047	0.000	0.000	0.000	0.000
433	A	566	GLU	-1	-0.797	-0.872	155.524	2.111	2.111	0.000	0.000	0.000	0.000
434	A	567	ARG	1	0.892	0.945	154.426	-2.041	-2.041	0.000	0.000	0.000	0.000
435	A	568	GLN	0	-0.090	-0.037	151.452	0.002	0.002	0.000	0.000	0.000	0.000
436	A	569	MET	0	0.032	0.032	150.783	0.022	0.022	0.000	0.000	0.000	0.000
437	A	570	ILE	0	0.074	0.028	149.769	0.017	0.017	0.000	0.000	0.000	0.000
438	A	571	LYS	1	0.845	0.937	148.959	-2.114	-2.114	0.000	0.000	0.000	0.000
439	A	572	GLU	-1	-0.853	-0.921	146.867	2.236	2.236	0.000	0.000	0.000	0.000
440	A	573	ARG	1	0.773	0.882	145.103	-2.223	-2.223	0.000	0.000	0.000	0.000
441	A	574	PHE	0	0.033	0.010	144.038	0.016	0.016	0.000	0.000	0.000	0.000
442	A	575	LYS	1	0.786	0.918	143.626	-2.264	-2.264	0.000	0.000	0.000	0.000
443	A	576	GLY	0	0.045	0.018	141.714	0.014	0.014	0.000	0.000	0.000	0.000
444	A	577	PHE	0	0.014	0.012	137.543	0.020	0.020	0.000	0.000	0.000	0.000
445	A	578	ASN	0	-0.074	-0.065	138.640	0.025	0.025	0.000	0.000	0.000	0.000
446	A	579	ASP	-1	-0.794	-0.901	138.241	2.342	2.342	0.000	0.000	0.000	0.000
447	A	580	GLY	0	0.028	0.018	136.178	0.018	0.018	0.000	0.000	0.000	0.000
448	A	581	LEU	0	0.008	0.005	133.649	0.024	0.024	0.000	0.000	0.000	0.000
449	A	582	GLU	-1	-0.781	-0.867	133.446	2.396	2.396	0.000	0.000	0.000	0.000
450	A	583	GLU	-1	-0.843	-0.892	132.252	2.481	2.481	0.000	0.000	0.000	0.000
451	A	584	LEU	0	0.022	0.022	128.956	0.022	0.022	0.000	0.000	0.000	0.000
452	A	585	CYS	0	-0.030	-0.023	128.819	0.027	0.027	0.000	0.000	0.000	0.000
453	A	586	LYS	1	0.910	0.959	128.611	-2.492	-2.492	0.000	0.000	0.000	0.000
454	A	587	ILE	0	-0.016	-0.005	125.545	0.021	0.021	0.000	0.000	0.000	0.000
455	A	588	GLN	0	0.051	0.030	124.283	0.025	0.025	0.000	0.000	0.000	0.000
456	A	589	LYS	1	0.818	0.929	123.895	-2.573	-2.573	0.000	0.000	0.000	0.000
457	A	590	VAL	0	-0.032	-0.015	119.691	0.017	0.017	0.000	0.000	0.000	0.000
458	A	591	TRP	0	-0.009	0.004	119.231	0.027	0.027	0.000	0.000	0.000	0.000
459	A	592	ALA	0	0.027	0.015	115.312	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	593	ILE	0	0.017	0.016	115.711	0.007	0.007	0.000	0.000	0.000	0.000
461	A	594	PRO	0	-0.009	0.009	111.228	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	595	ASP	-1	-0.772	-0.862	111.394	2.948	2.948	0.000	0.000	0.000	0.000
463	A	596	THR	0	0.068	0.019	113.133	-0.016	-0.016	0.000	0.000	0.000	0.000
464	A	597	GLU	-1	-0.824	-0.894	113.639	2.816	2.816	0.000	0.000	0.000	0.000
465	A	598	GLN	0	-0.031	-0.029	114.373	-0.028	-0.028	0.000	0.000	0.000	0.000
466	A	599	ARG	1	0.788	0.878	115.345	-2.843	-2.843	0.000	0.000	0.000	0.000
467	A	600	ASP	-1	-0.825	-0.907	119.083	2.706	2.706	0.000	0.000	0.000	0.000
468	A	601	LYS	1	0.798	0.891	116.530	-2.849	-2.849	0.000	0.000	0.000	0.000
469	A	602	ILE	0	-0.017	-0.006	118.887	-0.027	-0.027	0.000	0.000	0.000	0.000
470	A	603	ARG	1	0.757	0.856	121.010	-2.727	-2.727	0.000	0.000	0.000	0.000
471	A	604	GLN	0	-0.051	-0.034	124.872	-0.028	-0.028	0.000	0.000	0.000	0.000
472	A	605	ALA	0	0.035	0.023	125.047	-0.024	-0.024	0.000	0.000	0.000	0.000
473	A	606	GLN	0	-0.001	0.000	126.815	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	607	LYS	1	0.786	0.873	127.641	-2.604	-2.604	0.000	0.000	0.000	0.000
475	A	608	ASP	-1	-0.855	-0.922	129.487	2.511	2.511	0.000	0.000	0.000	0.000
476	A	609	ILE	0	0.031	0.019	129.516	-0.026	-0.026	0.000	0.000	0.000	0.000
477	A	610	VAL	0	-0.001	0.005	132.645	-0.027	-0.027	0.000	0.000	0.000	0.000
478	A	611	LYS	1	0.778	0.870	133.488	-2.471	-2.471	0.000	0.000	0.000	0.000
479	A	612	GLU	-1	-0.931	-0.947	136.292	2.384	2.384	0.000	0.000	0.000	0.000
480	A	613	THR	0	-0.013	-0.016	137.002	-0.024	-0.024	0.000	0.000	0.000	0.000
481	A	614	TYR	0	-0.022	-0.038	139.005	-0.027	-0.027	0.000	0.000	0.000	0.000
482	A	615	GLY	0	0.012	0.002	140.448	-0.020	-0.020	0.000	0.000	0.000	0.000
483	A	616	ALA	0	0.024	0.016	142.250	-0.023	-0.023	0.000	0.000	0.000	0.000
484	A	617	PHE	0	-0.022	0.003	143.658	-0.024	-0.024	0.000	0.000	0.000	0.000
485	A	618	LEU	0	-0.005	-0.010	143.710	-0.023	-0.023	0.000	0.000	0.000	0.000
486	A	619	HIS	0	0.001	0.000	146.253	-0.013	-0.013	0.000	0.000	0.000	0.000
487	A	620	ARG	1	0.759	0.852	145.267	-2.271	-2.271	0.000	0.000	0.000	0.000
488	A	621	TYR	0	0.002	-0.013	148.006	-0.018	-0.018	0.000	0.000	0.000	0.000
489	A	622	GLY	0	-0.024	-0.022	149.269	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	623	SER	0	-0.047	-0.019	150.201	-0.012	-0.012	0.000	0.000	0.000	0.000
491	A	624	VAL	0	0.008	0.024	152.881	-0.020	-0.020	0.000	0.000	0.000	0.000
492	A	625	PRO	0	0.028	0.009	155.169	0.009	0.009	0.000	0.000	0.000	0.000
493	A	626	PHE	0	0.016	-0.002	150.298	-0.017	-0.017	0.000	0.000	0.000	0.000
494	A	627	THR	0	-0.050	-0.042	152.770	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	628	LYS	1	0.979	0.993	156.134	-2.036	-2.036	0.000	0.000	0.000	0.000
496	A	629	ASN	0	-0.015	-0.006	152.616	0.001	0.001	0.000	0.000	0.000	0.000
497	A	630	PRO	0	0.079	0.025	151.571	0.010	0.010	0.000	0.000	0.000	0.000
498	A	631	GLU	-1	-0.797	-0.903	148.013	2.191	2.191	0.000	0.000	0.000	0.000
499	A	632	LYS	1	0.863	0.943	146.863	-2.152	-2.152	0.000	0.000	0.000	0.000
500	A	633	TYR	0	-0.062	-0.043	146.811	0.001	0.001	0.000	0.000	0.000	0.000
501	A	634	ILE	0	0.013	0.015	145.768	0.013	0.013	0.000	0.000	0.000	0.000
502	A	635	LYS	1	0.788	0.889	140.513	-2.349	-2.349	0.000	0.000	0.000	0.000
503	A	636	TYR	0	-0.057	-0.050	138.262	0.012	0.012	0.000	0.000	0.000	0.000
504	A	637	ARG	1	0.969	0.987	139.288	-2.359	-2.359	0.000	0.000	0.000	0.000
505	A	638	VAL	0	0.076	0.023	138.049	0.014	0.014	0.000	0.000	0.000	0.000
506	A	639	GLU	-1	-0.829	-0.898	135.878	2.440	2.440	0.000	0.000	0.000	0.000
507	A	640	GLN	0	0.021	0.029	135.373	0.002	0.002	0.000	0.000	0.000	0.000
508	A	641	VAL	0	0.021	0.004	134.925	0.016	0.016	0.000	0.000	0.000	0.000
509	A	642	GLY	0	0.027	0.018	132.616	0.018	0.018	0.000	0.000	0.000	0.000
510	A	643	ASP	-1	-0.812	-0.918	131.028	2.486	2.486	0.000	0.000	0.000	0.000
511	A	644	MET	0	-0.130	-0.054	130.276	0.016	0.016	0.000	0.000	0.000	0.000
512	A	645	ILE	0	0.021	0.013	128.006	0.018	0.018	0.000	0.000	0.000	0.000
513	A	646	ASP	-1	-0.753	-0.876	126.514	2.609	2.609	0.000	0.000	0.000	0.000
514	A	647	ARG	1	0.814	0.894	125.333	-2.495	-2.495	0.000	0.000	0.000	0.000
515	A	648	LEU	0	-0.018	-0.001	124.564	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	649	PHE	0	0.007	-0.003	119.795	0.009	0.009	0.000	0.000	0.000	0.000
517	A	650	ASP	-1	-0.752	-0.828	118.450	2.806	2.806	0.000	0.000	0.000	0.000
518	A	651	THR	0	-0.026	-0.007	117.916	-0.017	-0.017	0.000	0.000	0.000	0.000
519	A	652	SER	0	-0.025	-0.006	119.680	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:ASP)