FMO DATABASE

FMODB ID: JQRL9

Calculation Name: 1MQS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MQS

Chain ID: A

ChEMBL ID:

UniProt ID: Q01590

Base Structure: X-ray

Registration Date: 2023-09-23

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	588
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13052101.52277
FMO2-HF: Nuclear repulsion	12820513.981445
FMO2-HF: Total energy	-231587.541325
FMO2-MP2: Total energy	-232272.557271

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:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
-99.545	-97.721	-0.02	-0.769	-1.035	0

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.945 / q_NPA : 0.960

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].
3	A	12	ILE	0	-0.014	0.009	3.829	6.693	8.517	-0.020	-0.769	-1.035
4	A	13	SER	0	-0.035	-0.006	6.440	2.265	2.265	0.000	0.000	0.000
5	A	14	LEU	0	0.023	-0.016	9.341	-0.383	-0.383	0.000	0.000	0.000
6	A	15	ARG	1	0.956	0.985	11.941	19.737	19.737	0.000	0.000	0.000
7	A	16	ASP	-1	-0.800	-0.887	7.611	-29.076	-29.076	0.000	0.000	0.000
8	A	17	MET	0	-0.058	-0.025	9.750	-0.276	-0.276	0.000	0.000	0.000
9	A	18	GLN	0	0.010	0.003	11.934	1.057	1.057	0.000	0.000	0.000
10	A	19	ILE	0	0.016	0.012	12.910	1.000	1.000	0.000	0.000	0.000
11	A	20	SER	0	-0.004	0.005	11.387	1.461	1.461	0.000	0.000	0.000
12	A	21	ALA	0	-0.005	0.003	13.667	0.935	0.935	0.000	0.000	0.000
13	A	22	ILE	0	0.014	-0.005	16.402	1.048	1.048	0.000	0.000	0.000
14	A	23	LEU	0	0.019	-0.004	14.407	0.956	0.956	0.000	0.000	0.000
15	A	24	LYS	1	0.912	0.979	15.781	19.413	19.413	0.000	0.000	0.000
16	A	25	MET	0	-0.005	0.015	18.182	0.946	0.946	0.000	0.000	0.000
17	A	26	LEU	0	-0.047	-0.021	20.393	0.794	0.794	0.000	0.000	0.000
18	A	27	PHE	0	-0.026	-0.013	18.022	0.581	0.581	0.000	0.000	0.000
19	A	28	LEU	0	-0.042	-0.031	22.080	0.048	0.048	0.000	0.000	0.000
20	A	29	ASN	0	-0.054	-0.028	21.184	-0.404	-0.404	0.000	0.000	0.000
21	A	30	LYS	1	0.976	0.986	20.558	12.773	12.773	0.000	0.000	0.000
22	A	31	ASP	-1	-0.849	-0.916	15.775	-19.795	-19.795	0.000	0.000	0.000
23	A	32	LEU	0	-0.092	-0.050	18.239	-0.691	-0.691	0.000	0.000	0.000
24	A	33	ASN	0	-0.087	-0.050	19.983	0.763	0.763	0.000	0.000	0.000
25	A	34	ASN	0	-0.029	-0.011	19.360	0.447	0.447	0.000	0.000	0.000
26	A	35	ASN	0	-0.042	-0.029	15.677	-1.158	-1.158	0.000	0.000	0.000
27	A	36	ASP	-1	-0.837	-0.928	12.278	-22.779	-22.779	0.000	0.000	0.000
28	A	37	ASN	0	-0.101	-0.028	6.352	-0.007	-0.007	0.000	0.000	0.000
29	A	38	ILE	0	0.024	0.027	7.901	-3.498	-3.498	0.000	0.000	0.000
30	A	39	THR	0	-0.040	-0.035	5.711	0.122	0.122	0.000	0.000	0.000
31	A	40	THR	0	-0.040	-0.014	8.174	0.030	0.030	0.000	0.000	0.000
32	A	41	ILE	0	-0.001	-0.012	11.038	-0.599	-0.599	0.000	0.000	0.000
33	A	42	THR	0	0.031	0.033	11.859	0.304	0.304	0.000	0.000	0.000
34	A	43	ASP	-1	-0.832	-0.947	14.180	-15.078	-15.078	0.000	0.000	0.000
35	A	44	ASP	-1	-0.932	-0.964	16.459	-16.993	-16.993	0.000	0.000	0.000
36	A	45	ILE	0	0.027	0.015	14.074	0.691	0.691	0.000	0.000	0.000
37	A	46	PHE	0	0.009	0.018	18.366	0.565	0.565	0.000	0.000	0.000
38	A	47	ASN	0	-0.012	-0.028	19.944	0.629	0.629	0.000	0.000	0.000
39	A	48	GLN	0	-0.087	-0.031	20.453	1.043	1.043	0.000	0.000	0.000
40	A	49	GLN	0	-0.048	-0.030	19.488	0.698	0.698	0.000	0.000	0.000
41	A	50	GLU	-1	-0.950	-0.945	23.781	-10.785	-10.785	0.000	0.000	0.000
42	A	51	ILE	0	-0.073	-0.042	22.663	0.190	0.190	0.000	0.000	0.000
43	A	52	ILE	0	0.002	0.003	25.732	0.226	0.226	0.000	0.000	0.000
44	A	53	TRP	0	-0.013	-0.013	26.253	-0.333	-0.333	0.000	0.000	0.000
45	A	54	LYS	1	0.850	0.940	24.329	12.680	12.680	0.000	0.000	0.000
46	A	55	VAL	0	-0.004	0.006	29.587	-0.094	-0.094	0.000	0.000	0.000
47	A	56	LEU	0	-0.014	-0.008	25.530	-0.195	-0.195	0.000	0.000	0.000
48	A	57	ILE	0	-0.037	-0.015	29.502	0.233	0.233	0.000	0.000	0.000
49	A	58	LEU	0	0.039	0.022	26.766	-0.297	-0.297	0.000	0.000	0.000
50	A	59	ASP	-1	-0.740	-0.856	30.640	-9.597	-9.597	0.000	0.000	0.000
51	A	60	ILE	0	0.013	-0.001	31.040	-0.253	-0.253	0.000	0.000	0.000
52	A	61	LYS	1	0.979	0.979	30.141	10.073	10.073	0.000	0.000	0.000
53	A	62	SER	0	0.046	0.022	27.325	-0.251	-0.251	0.000	0.000	0.000
54	A	63	THR	0	0.018	-0.006	26.229	-0.401	-0.401	0.000	0.000	0.000
55	A	64	ALA	0	-0.027	0.022	26.040	-0.316	-0.316	0.000	0.000	0.000
56	A	65	THR	0	0.017	0.013	22.153	-0.121	-0.121	0.000	0.000	0.000
57	A	66	ILE	0	0.028	0.018	21.681	-0.621	-0.621	0.000	0.000	0.000
58	A	67	SER	0	-0.080	-0.075	21.309	-0.442	-0.442	0.000	0.000	0.000
59	A	68	SER	0	-0.002	0.001	20.742	0.208	0.208	0.000	0.000	0.000
60	A	69	VAL	0	-0.041	-0.021	16.453	-0.579	-0.579	0.000	0.000	0.000
61	A	70	LEU	0	-0.041	-0.020	16.753	-0.721	-0.721	0.000	0.000	0.000
62	A	71	ARG	1	0.891	0.933	17.604	15.374	15.374	0.000	0.000	0.000
63	A	72	VAL	0	0.035	-0.008	21.298	-0.161	-0.161	0.000	0.000	0.000
64	A	73	ASN	0	-0.036	-0.020	20.473	-0.466	-0.466	0.000	0.000	0.000
65	A	74	ASP	-1	-0.734	-0.849	17.504	-15.860	-15.860	0.000	0.000	0.000
66	A	75	LEU	0	0.019	0.007	20.015	-0.199	-0.199	0.000	0.000	0.000
67	A	76	LEU	0	-0.018	0.007	22.756	0.044	0.044	0.000	0.000	0.000
68	A	77	LYS	1	0.885	0.953	18.685	14.956	14.956	0.000	0.000	0.000
69	A	78	ALA	0	0.038	0.028	19.922	-0.398	-0.398	0.000	0.000	0.000
70	A	79	GLY	0	-0.018	-0.014	21.257	0.117	0.117	0.000	0.000	0.000
71	A	80	ILE	0	-0.036	-0.024	24.170	0.478	0.478	0.000	0.000	0.000
72	A	81	THR	0	-0.014	-0.008	26.568	0.034	0.034	0.000	0.000	0.000
73	A	82	VAL	0	-0.007	-0.012	29.862	0.134	0.134	0.000	0.000	0.000
74	A	83	HIS	0	0.015	0.013	28.690	-0.199	-0.199	0.000	0.000	0.000
75	A	84	SER	0	-0.015	-0.014	30.831	0.284	0.284	0.000	0.000	0.000
76	A	85	LEU	0	0.009	0.008	32.495	-0.113	-0.113	0.000	0.000	0.000
77	A	86	ILE	0	0.024	-0.013	34.585	0.248	0.248	0.000	0.000	0.000
78	A	87	LYS	1	0.863	0.922	36.690	8.087	8.087	0.000	0.000	0.000
79	A	88	GLN	0	-0.020	0.021	36.741	0.084	0.084	0.000	0.000	0.000
80	A	89	ASP	-1	-0.881	-0.925	40.229	-7.029	-7.029	0.000	0.000	0.000
81	A	90	ARG	1	0.751	0.871	36.493	8.391	8.391	0.000	0.000	0.000
82	A	91	SER	0	0.005	-0.002	40.311	0.103	0.103	0.000	0.000	0.000
83	A	92	PRO	0	-0.032	-0.030	40.171	-0.177	-0.177	0.000	0.000	0.000
84	A	93	LEU	0	-0.006	-0.002	36.380	0.017	0.017	0.000	0.000	0.000
85	A	94	PRO	0	0.008	-0.001	38.419	-0.220	-0.220	0.000	0.000	0.000
86	A	95	ASP	-1	-0.894	-0.943	39.012	-7.670	-7.670	0.000	0.000	0.000
87	A	96	VAL	0	-0.023	-0.002	33.309	-0.174	-0.174	0.000	0.000	0.000
88	A	97	PRO	0	-0.008	0.009	31.003	0.117	0.117	0.000	0.000	0.000
89	A	98	ALA	0	0.035	0.024	31.928	-0.040	-0.040	0.000	0.000	0.000
90	A	99	ILE	0	0.001	0.011	25.583	-0.030	-0.030	0.000	0.000	0.000
91	A	100	TYR	0	-0.049	-0.039	29.481	0.100	0.100	0.000	0.000	0.000
92	A	101	PHE	0	0.083	0.035	23.995	-0.243	-0.243	0.000	0.000	0.000
93	A	102	VAL	0	-0.015	-0.017	28.416	0.126	0.126	0.000	0.000	0.000
94	A	103	SER	0	-0.040	-0.039	30.493	-0.270	-0.270	0.000	0.000	0.000
95	A	104	PRO	0	-0.022	-0.005	30.709	0.299	0.299	0.000	0.000	0.000
96	A	105	THR	0	-0.023	-0.018	33.521	0.133	0.133	0.000	0.000	0.000
97	A	106	LYS	1	0.835	0.915	37.073	7.344	7.344	0.000	0.000	0.000
98	A	107	GLU	-1	-0.850	-0.943	39.766	-7.874	-7.874	0.000	0.000	0.000
99	A	108	ASN	0	0.047	0.008	35.171	0.218	0.218	0.000	0.000	0.000
100	A	109	ILE	0	0.046	0.022	36.760	-0.003	-0.003	0.000	0.000	0.000
101	A	110	ASP	-1	-0.799	-0.901	38.536	-7.318	-7.318	0.000	0.000	0.000
102	A	111	ILE	0	-0.034	-0.023	39.428	0.140	0.140	0.000	0.000	0.000
103	A	112	ILE	0	0.013	0.034	34.884	0.019	0.019	0.000	0.000	0.000
104	A	113	VAL	0	0.012	0.008	38.729	0.067	0.067	0.000	0.000	0.000
105	A	114	ASN	0	-0.058	-0.045	41.787	0.275	0.275	0.000	0.000	0.000
106	A	115	ASP	-1	-0.787	-0.898	39.116	-7.929	-7.929	0.000	0.000	0.000
107	A	116	LEU	0	-0.013	-0.009	39.784	0.052	0.052	0.000	0.000	0.000
108	A	117	LYS	1	0.881	0.941	41.325	7.027	7.027	0.000	0.000	0.000
109	A	118	SER	0	-0.075	-0.053	43.823	0.067	0.067	0.000	0.000	0.000
110	A	119	ASP	-1	-0.870	-0.918	42.592	-7.140	-7.140	0.000	0.000	0.000
111	A	120	LYS	1	0.867	0.942	39.600	7.652	7.652	0.000	0.000	0.000
112	A	121	TYR	0	0.036	0.028	36.088	-0.071	-0.071	0.000	0.000	0.000
113	A	122	SER	0	-0.013	-0.001	35.929	0.096	0.096	0.000	0.000	0.000
114	A	123	GLU	-1	-0.912	-0.959	33.020	-9.544	-9.544	0.000	0.000	0.000
115	A	124	PHE	0	-0.036	-0.016	33.842	-0.025	-0.025	0.000	0.000	0.000
116	A	125	TYR	0	-0.043	-0.031	28.407	-0.183	-0.183	0.000	0.000	0.000
117	A	126	ILE	0	-0.037	-0.019	29.868	-0.127	-0.127	0.000	0.000	0.000
118	A	127	ASN	0	0.066	0.035	25.624	-0.434	-0.434	0.000	0.000	0.000
119	A	128	PHE	0	0.003	-0.016	28.017	0.238	0.238	0.000	0.000	0.000
120	A	129	THR	0	0.026	0.020	26.289	-0.488	-0.488	0.000	0.000	0.000
121	A	130	SER	0	0.010	0.019	25.436	-0.379	-0.379	0.000	0.000	0.000
122	A	131	SER	0	-0.052	-0.045	26.561	-0.281	-0.281	0.000	0.000	0.000
123	A	132	LEU	0	-0.051	-0.026	29.006	0.374	0.374	0.000	0.000	0.000
124	A	133	PRO	0	0.003	0.013	32.342	0.020	0.020	0.000	0.000	0.000
125	A	134	ARG	1	0.936	0.936	34.954	8.547	8.547	0.000	0.000	0.000
126	A	135	ASN	0	-0.005	-0.002	37.009	0.275	0.275	0.000	0.000	0.000
127	A	136	LEU	0	0.030	-0.001	36.934	0.172	0.172	0.000	0.000	0.000
128	A	137	LEU	0	0.005	0.020	34.163	0.072	0.072	0.000	0.000	0.000
129	A	138	GLU	-1	-0.844	-0.930	37.211	-7.726	-7.726	0.000	0.000	0.000
130	A	139	ASP	-1	-0.833	-0.875	40.738	-7.315	-7.315	0.000	0.000	0.000
131	A	140	LEU	0	0.034	0.001	36.248	0.134	0.134	0.000	0.000	0.000
132	A	141	ALA	0	-0.008	0.000	39.518	0.083	0.083	0.000	0.000	0.000
133	A	142	GLN	0	0.002	0.000	40.926	0.169	0.169	0.000	0.000	0.000
134	A	143	GLN	0	-0.045	-0.012	43.318	0.193	0.193	0.000	0.000	0.000
135	A	144	VAL	0	0.002	0.003	39.759	0.117	0.117	0.000	0.000	0.000
136	A	145	SER	0	-0.103	-0.079	43.164	0.123	0.123	0.000	0.000	0.000
137	A	146	ILE	0	-0.041	-0.008	45.229	0.111	0.111	0.000	0.000	0.000
138	A	147	THR	0	-0.036	0.009	44.483	0.126	0.126	0.000	0.000	0.000
139	A	148	GLY	0	-0.046	-0.027	46.449	-0.030	-0.030	0.000	0.000	0.000
140	A	149	LYS	1	0.906	0.927	42.808	6.955	6.955	0.000	0.000	0.000
141	A	150	SER	0	0.032	0.020	40.885	-0.181	-0.181	0.000	0.000	0.000
142	A	151	ASP	-1	-0.888	-0.949	39.119	-8.252	-8.252	0.000	0.000	0.000
143	A	152	LYS	1	0.883	0.958	38.108	7.654	7.654	0.000	0.000	0.000
144	A	153	ILE	0	-0.025	-0.009	34.388	-0.228	-0.228	0.000	0.000	0.000
145	A	154	LYS	1	0.883	0.954	31.744	8.908	8.908	0.000	0.000	0.000
146	A	155	GLN	0	0.023	0.003	26.433	-0.471	-0.471	0.000	0.000	0.000
147	A	156	VAL	0	-0.001	-0.001	30.446	0.093	0.093	0.000	0.000	0.000
148	A	157	TYR	0	0.015	0.002	22.937	0.075	0.075	0.000	0.000	0.000
149	A	158	ASP	-1	-0.822	-0.869	26.593	-10.732	-10.732	0.000	0.000	0.000
150	A	159	GLN	0	0.002	-0.027	19.920	0.116	0.116	0.000	0.000	0.000
151	A	160	TYR	0	-0.048	-0.024	21.398	-0.641	-0.641	0.000	0.000	0.000
152	A	161	LEU	0	-0.005	-0.005	18.511	-0.818	-0.818	0.000	0.000	0.000
153	A	162	ASP	-1	-1.000	-1.001	22.038	-11.236	-11.236	0.000	0.000	0.000
154	A	163	PHE	0	-0.052	-0.031	18.155	0.128	0.128	0.000	0.000	0.000
155	A	164	ILE	0	0.040	0.029	21.899	-0.290	-0.290	0.000	0.000	0.000
156	A	165	VAL	0	-0.020	-0.010	15.476	-0.062	-0.062	0.000	0.000	0.000
157	A	166	THR	0	-0.020	-0.001	18.335	-0.068	-0.068	0.000	0.000	0.000
158	A	167	GLU	-1	-0.796	-0.888	16.440	-14.809	-14.809	0.000	0.000	0.000
159	A	168	PRO	0	-0.022	-0.032	11.110	-0.179	-0.179	0.000	0.000	0.000
160	A	169	GLU	-1	-0.780	-0.900	10.920	-26.694	-26.694	0.000	0.000	0.000
161	A	170	LEU	0	-0.028	-0.004	14.825	0.680	0.680	0.000	0.000	0.000
162	A	171	PHE	0	0.000	-0.004	18.472	-0.018	-0.018	0.000	0.000	0.000
163	A	172	SER	0	0.011	0.004	20.512	0.578	0.578	0.000	0.000	0.000
164	A	173	LEU	0	-0.012	0.012	24.219	-0.157	-0.157	0.000	0.000	0.000
165	A	174	GLU	-1	-0.851	-0.914	26.537	-10.696	-10.696	0.000	0.000	0.000
166	A	175	ILE	0	-0.052	-0.025	28.821	0.397	0.397	0.000	0.000	0.000
167	A	176	SER	0	0.004	-0.018	31.827	0.051	0.051	0.000	0.000	0.000
168	A	177	ASN	0	-0.015	-0.001	33.623	0.218	0.218	0.000	0.000	0.000
169	A	178	ALA	0	0.052	0.045	33.637	0.138	0.138	0.000	0.000	0.000
170	A	179	TYR	0	0.036	0.011	35.524	0.215	0.215	0.000	0.000	0.000
171	A	180	LEU	0	0.003	0.013	36.888	0.171	0.171	0.000	0.000	0.000
172	A	181	THR	0	-0.007	-0.022	38.465	0.201	0.201	0.000	0.000	0.000
173	A	182	LEU	0	-0.018	-0.019	35.153	0.109	0.109	0.000	0.000	0.000
174	A	183	ASN	0	-0.069	-0.034	38.724	0.138	0.138	0.000	0.000	0.000
175	A	184	ASP	-1	-0.865	-0.932	42.248	-6.747	-6.747	0.000	0.000	0.000
176	A	185	PRO	0	-0.040	-0.029	44.932	-0.022	-0.022	0.000	0.000	0.000
177	A	186	LYS	1	0.819	0.925	45.871	7.062	7.062	0.000	0.000	0.000
178	A	187	THR	0	-0.104	-0.086	42.415	0.083	0.083	0.000	0.000	0.000
179	A	188	THR	0	-0.055	-0.004	45.498	0.076	0.076	0.000	0.000	0.000
180	A	189	GLU	-1	-0.849	-0.930	44.570	-7.339	-7.339	0.000	0.000	0.000
181	A	190	GLU	-1	-0.980	-1.000	43.097	-7.527	-7.527	0.000	0.000	0.000
182	A	191	GLU	-1	-0.763	-0.884	41.852	-7.415	-7.415	0.000	0.000	0.000
183	A	192	ILE	0	0.069	0.042	39.185	-0.311	-0.311	0.000	0.000	0.000
184	A	193	THR	0	-0.003	-0.007	38.201	-0.375	-0.375	0.000	0.000	0.000
185	A	194	GLY	0	0.011	0.001	37.249	-0.268	-0.268	0.000	0.000	0.000
186	A	195	LEU	0	0.015	0.011	34.292	-0.300	-0.300	0.000	0.000	0.000
187	A	196	CYS	0	-0.028	-0.020	33.719	-0.379	-0.379	0.000	0.000	0.000
188	A	197	ALA	0	-0.051	-0.028	32.381	-0.388	-0.388	0.000	0.000	0.000
189	A	198	ASN	0	0.065	0.050	31.753	-0.317	-0.317	0.000	0.000	0.000
190	A	199	ILE	0	-0.005	-0.003	28.635	-0.450	-0.450	0.000	0.000	0.000
191	A	200	ALA	0	-0.051	-0.031	27.784	-0.502	-0.502	0.000	0.000	0.000
192	A	201	ASP	-1	-0.828	-0.924	27.077	-11.000	-11.000	0.000	0.000	0.000
193	A	202	GLY	0	0.050	0.029	25.741	-0.502	-0.502	0.000	0.000	0.000
194	A	203	LEU	0	0.012	-0.007	23.014	-0.702	-0.702	0.000	0.000	0.000
195	A	204	PHE	0	-0.014	-0.004	22.046	-0.795	-0.795	0.000	0.000	0.000
196	A	205	ASN	0	0.020	-0.008	21.846	-0.751	-0.751	0.000	0.000	0.000
197	A	206	THR	0	0.023	0.033	18.066	-0.717	-0.717	0.000	0.000	0.000
198	A	207	VAL	0	-0.053	-0.049	17.700	-1.089	-1.089	0.000	0.000	0.000
199	A	208	LEU	0	-0.019	-0.013	17.167	-1.041	-1.041	0.000	0.000	0.000
200	A	209	THR	0	0.003	0.015	14.589	-0.606	-0.606	0.000	0.000	0.000
201	A	210	ILE	0	-0.086	-0.039	12.704	-1.822	-1.822	0.000	0.000	0.000
202	A	211	ASN	0	-0.006	0.007	12.400	-0.579	-0.579	0.000	0.000	0.000
203	A	212	SER	0	-0.017	-0.015	13.451	-1.111	-1.111	0.000	0.000	0.000
204	A	213	ILE	0	0.005	0.010	15.429	0.722	0.722	0.000	0.000	0.000
205	A	214	PRO	0	-0.036	-0.019	18.016	0.016	0.016	0.000	0.000	0.000
206	A	215	ILE	0	-0.050	-0.014	19.294	0.759	0.759	0.000	0.000	0.000
207	A	216	ILE	0	-0.003	0.015	22.124	-0.320	-0.320	0.000	0.000	0.000
208	A	217	ARG	1	0.859	0.928	24.310	12.220	12.220	0.000	0.000	0.000
209	A	218	ALA	0	0.044	0.027	26.264	-0.280	-0.280	0.000	0.000	0.000
210	A	219	ALA	0	0.004	0.018	29.022	0.237	0.237	0.000	0.000	0.000
211	A	220	LYS	1	0.902	0.940	32.100	9.074	9.074	0.000	0.000	0.000
212	A	221	GLY	0	-0.020	-0.004	35.219	0.058	0.058	0.000	0.000	0.000
213	A	222	GLY	0	0.051	0.037	36.584	0.218	0.218	0.000	0.000	0.000
214	A	223	PRO	0	0.029	-0.005	34.582	-0.131	-0.131	0.000	0.000	0.000
215	A	224	ALA	0	0.003	0.003	30.667	-0.179	-0.179	0.000	0.000	0.000
216	A	225	GLU	-1	-0.830	-0.901	31.101	-9.170	-9.170	0.000	0.000	0.000
217	A	226	ILE	0	0.015	0.021	32.801	-0.187	-0.187	0.000	0.000	0.000
218	A	227	ILE	0	-0.010	-0.013	28.876	-0.112	-0.112	0.000	0.000	0.000
219	A	228	ALA	0	0.020	0.010	28.631	-0.350	-0.350	0.000	0.000	0.000
220	A	229	GLU	-1	-0.857	-0.937	29.347	-9.728	-9.728	0.000	0.000	0.000
221	A	230	LYS	1	0.854	0.936	31.342	8.939	8.939	0.000	0.000	0.000
222	A	231	LEU	0	-0.009	-0.008	23.890	-0.087	-0.087	0.000	0.000	0.000
223	A	232	GLY	0	0.014	-0.016	27.092	-0.362	-0.362	0.000	0.000	0.000
224	A	233	THR	0	-0.049	-0.034	28.479	-0.154	-0.154	0.000	0.000	0.000
225	A	234	LYS	1	0.891	0.968	27.379	10.649	10.649	0.000	0.000	0.000
226	A	235	LEU	0	0.002	-0.004	22.360	-0.202	-0.202	0.000	0.000	0.000
227	A	236	ARG	1	0.903	0.967	25.653	10.263	10.263	0.000	0.000	0.000
228	A	237	ASP	-1	-0.880	-0.947	28.087	-10.172	-10.172	0.000	0.000	0.000
229	A	238	PHE	0	-0.031	-0.011	20.816	-0.023	-0.023	0.000	0.000	0.000
230	A	239	VAL	0	-0.009	-0.009	23.637	-0.353	-0.353	0.000	0.000	0.000
231	A	240	ILE	0	0.017	0.015	25.402	0.058	0.058	0.000	0.000	0.000
232	A	241	ASN	0	-0.071	-0.019	28.925	0.269	0.269	0.000	0.000	0.000
233	A	242	THR	0	-0.088	-0.027	23.361	-0.329	-0.329	0.000	0.000	0.000
234	A	243	ASN	0	-0.032	-0.041	24.933	-0.410	-0.410	0.000	0.000	0.000
235	A	244	SER	0	-0.003	0.011	28.142	0.274	0.274	0.000	0.000	0.000
236	A	257	GLU	-1	-0.842	-0.906	11.678	-19.763	-19.763	0.000	0.000	0.000
237	A	258	ARG	1	0.691	0.806	13.389	14.928	14.928	0.000	0.000	0.000
238	A	259	GLY	0	0.040	0.021	15.093	-0.501	-0.501	0.000	0.000	0.000
239	A	260	VAL	0	-0.044	-0.009	15.838	1.040	1.040	0.000	0.000	0.000
240	A	261	LEU	0	0.017	0.008	18.600	-0.664	-0.664	0.000	0.000	0.000
241	A	262	ILE	0	-0.009	-0.010	21.038	0.752	0.752	0.000	0.000	0.000
242	A	263	ILE	0	-0.007	0.001	23.769	-0.139	-0.139	0.000	0.000	0.000
243	A	264	LEU	0	0.017	-0.007	26.583	0.440	0.440	0.000	0.000	0.000
244	A	265	ASP	-1	-0.798	-0.887	29.195	-9.518	-9.518	0.000	0.000	0.000
245	A	266	ARG	1	0.778	0.863	28.307	10.449	10.449	0.000	0.000	0.000
246	A	267	ASN	0	0.008	-0.037	32.856	0.233	0.233	0.000	0.000	0.000
247	A	268	ILE	0	-0.039	-0.011	29.652	0.205	0.205	0.000	0.000	0.000
248	A	269	ASP	-1	-0.723	-0.862	30.776	-9.907	-9.907	0.000	0.000	0.000
249	A	270	PHE	0	0.069	0.041	32.771	-0.168	-0.168	0.000	0.000	0.000
250	A	271	ALA	0	0.007	-0.015	34.786	0.012	0.012	0.000	0.000	0.000
251	A	272	SER	0	-0.011	-0.044	29.666	0.090	0.090	0.000	0.000	0.000
252	A	273	MET	0	-0.085	-0.015	30.510	-0.327	-0.327	0.000	0.000	0.000
253	A	274	PHE	0	-0.013	-0.022	32.596	0.078	0.078	0.000	0.000	0.000
254	A	275	SER	0	0.008	-0.021	31.733	0.091	0.091	0.000	0.000	0.000
255	A	276	HIS	1	0.846	0.953	32.539	8.261	8.261	0.000	0.000	0.000
256	A	277	SER	0	0.003	-0.012	26.801	-0.105	-0.105	0.000	0.000	0.000
257	A	278	TRP	0	0.108	0.035	28.731	0.133	0.133	0.000	0.000	0.000
258	A	279	ILE	0	-0.116	-0.025	22.103	0.043	0.043	0.000	0.000	0.000
259	A	280	TYR	0	-0.004	-0.017	21.748	0.438	0.438	0.000	0.000	0.000
260	A	281	GLN	0	0.034	0.014	18.976	0.171	0.171	0.000	0.000	0.000
261	A	282	CYS	0	-0.035	-0.005	23.095	0.242	0.242	0.000	0.000	0.000
262	A	283	MET	0	0.033	0.050	25.965	0.439	0.439	0.000	0.000	0.000
263	A	284	VAL	0	0.045	0.029	24.794	0.322	0.322	0.000	0.000	0.000
264	A	285	PHE	0	-0.039	-0.040	25.367	0.200	0.200	0.000	0.000	0.000
265	A	286	ASP	-1	-0.902	-0.925	27.276	-8.832	-8.832	0.000	0.000	0.000
266	A	287	ILE	0	-0.049	-0.041	30.590	0.275	0.275	0.000	0.000	0.000
267	A	288	PHE	0	-0.075	-0.042	29.503	0.332	0.332	0.000	0.000	0.000
268	A	289	LYS	1	0.907	0.928	29.552	8.868	8.868	0.000	0.000	0.000
269	A	290	LEU	0	0.007	0.034	22.933	0.100	0.100	0.000	0.000	0.000
270	A	291	SER	0	-0.047	-0.036	26.100	-0.396	-0.396	0.000	0.000	0.000
271	A	292	ARG	1	0.824	0.887	23.623	11.614	11.614	0.000	0.000	0.000
272	A	293	ASN	0	0.039	0.033	19.388	0.056	0.056	0.000	0.000	0.000
273	A	294	THR	0	0.049	0.024	22.627	0.169	0.169	0.000	0.000	0.000
274	A	295	VAL	0	0.014	0.013	25.223	0.288	0.288	0.000	0.000	0.000
275	A	296	THR	0	-0.026	-0.020	27.716	0.272	0.272	0.000	0.000	0.000
276	A	297	ILE	0	0.017	0.020	30.242	0.151	0.151	0.000	0.000	0.000
277	A	298	PRO	0	0.011	0.019	33.400	0.225	0.225	0.000	0.000	0.000
278	A	314	LEU	0	0.024	0.001	41.813	0.040	0.040	0.000	0.000	0.000
279	A	315	ALA	0	-0.019	-0.006	40.637	-0.094	-0.094	0.000	0.000	0.000
280	A	316	THR	0	-0.035	-0.026	35.814	-0.165	-0.165	0.000	0.000	0.000
281	A	317	LYS	1	0.873	0.940	33.792	8.005	8.005	0.000	0.000	0.000
282	A	318	LYS	1	0.940	0.961	30.589	9.137	9.137	0.000	0.000	0.000
283	A	319	TYR	0	0.010	0.025	26.714	0.188	0.188	0.000	0.000	0.000
284	A	320	ASP	-1	-0.874	-0.935	24.173	-10.614	-10.614	0.000	0.000	0.000
285	A	321	ILE	0	-0.063	-0.021	19.326	-0.050	-0.050	0.000	0.000	0.000
286	A	322	GLU	-1	-0.892	-0.961	19.152	-13.153	-13.153	0.000	0.000	0.000
287	A	323	PRO	0	-0.003	-0.004	15.111	-0.591	-0.591	0.000	0.000	0.000
288	A	324	ASN	0	-0.043	-0.026	11.440	-1.191	-1.191	0.000	0.000	0.000
289	A	325	ASP	-1	-0.782	-0.893	13.723	-13.088	-13.088	0.000	0.000	0.000
290	A	326	PHE	0	0.008	-0.036	14.537	0.403	0.403	0.000	0.000	0.000
291	A	327	PHE	0	-0.006	0.024	15.366	-0.221	-0.221	0.000	0.000	0.000
292	A	328	TRP	0	0.026	0.007	16.551	0.227	0.227	0.000	0.000	0.000
293	A	329	MET	0	-0.098	-0.011	10.412	-0.252	-0.252	0.000	0.000	0.000
294	A	330	GLU	-1	-0.922	-0.959	12.923	-18.397	-18.397	0.000	0.000	0.000
295	A	331	ASN	0	-0.016	-0.027	15.281	0.648	0.648	0.000	0.000	0.000
296	A	332	SER	0	-0.018	-0.041	17.081	0.840	0.840	0.000	0.000	0.000
297	A	333	HIS	0	-0.007	-0.016	15.569	0.923	0.923	0.000	0.000	0.000
298	A	334	LEU	0	0.031	0.035	18.540	0.336	0.336	0.000	0.000	0.000
299	A	335	PRO	0	0.000	-0.011	21.250	0.396	0.396	0.000	0.000	0.000
300	A	336	PHE	0	0.031	-0.006	25.061	0.023	0.023	0.000	0.000	0.000
301	A	337	PRO	0	-0.039	-0.028	27.105	0.021	0.021	0.000	0.000	0.000
302	A	338	GLU	-1	-0.821	-0.896	21.838	-12.148	-12.148	0.000	0.000	0.000
303	A	339	ALA	0	0.018	0.049	22.758	-0.067	-0.067	0.000	0.000	0.000
304	A	340	ALA	0	-0.007	-0.014	23.743	0.027	0.027	0.000	0.000	0.000
305	A	341	GLU	-1	-0.864	-0.934	25.881	-9.798	-9.798	0.000	0.000	0.000
306	A	342	ASN	0	-0.054	-0.062	20.413	-0.355	-0.355	0.000	0.000	0.000
307	A	343	VAL	0	0.015	0.014	22.907	-0.194	-0.194	0.000	0.000	0.000
308	A	344	GLU	-1	-0.805	-0.938	24.512	-8.963	-8.963	0.000	0.000	0.000
309	A	345	ALA	0	-0.019	0.010	23.234	0.204	0.204	0.000	0.000	0.000
310	A	346	ALA	0	-0.002	-0.005	21.616	-0.039	-0.039	0.000	0.000	0.000
311	A	347	LEU	0	0.026	-0.001	23.310	0.048	0.048	0.000	0.000	0.000
312	A	348	ASN	0	0.012	0.010	26.432	0.528	0.528	0.000	0.000	0.000
313	A	349	THR	0	-0.006	-0.015	22.560	0.077	0.077	0.000	0.000	0.000
314	A	350	TYR	0	0.008	0.019	24.320	-0.117	-0.117	0.000	0.000	0.000
315	A	351	LYS	1	0.828	0.907	25.331	9.218	9.218	0.000	0.000	0.000
316	A	352	GLU	-1	-0.901	-0.938	26.333	-9.005	-9.005	0.000	0.000	0.000
317	A	353	GLU	-1	-0.882	-0.941	20.820	-12.378	-12.378	0.000	0.000	0.000
318	A	354	ALA	0	0.032	0.002	25.429	0.050	0.050	0.000	0.000	0.000
319	A	355	ALA	0	0.028	0.086	27.961	0.305	0.305	0.000	0.000	0.000
320	A	356	GLU	-1	-0.842	-0.899	27.239	-9.149	-9.149	0.000	0.000	0.000
321	A	357	ILE	0	0.016	-0.005	24.556	0.169	0.169	0.000	0.000	0.000
322	A	358	THR	0	-0.112	-0.126	29.092	0.131	0.131	0.000	0.000	0.000
323	A	359	ARG	1	0.846	0.920	31.471	8.948	8.948	0.000	0.000	0.000
324	A	360	LYS	1	0.815	0.908	29.027	9.663	9.663	0.000	0.000	0.000
325	A	361	THR	0	0.015	0.016	31.639	0.251	0.251	0.000	0.000	0.000
326	A	382	GLU	-1	-0.912	-0.965	29.660	-9.132	-9.132	0.000	0.000	0.000
327	A	383	VAL	0	-0.019	-0.003	30.538	0.165	0.165	0.000	0.000	0.000
328	A	384	VAL	0	0.002	-0.009	30.094	-0.251	-0.251	0.000	0.000	0.000
329	A	385	LYS	1	0.968	0.996	29.129	9.438	9.438	0.000	0.000	0.000
330	A	386	LYS	1	0.901	0.954	29.616	8.804	8.804	0.000	0.000	0.000
331	A	387	LEU	0	0.004	-0.017	26.747	-0.091	-0.091	0.000	0.000	0.000
332	A	388	PRO	0	0.036	0.018	23.893	0.075	0.075	0.000	0.000	0.000
333	A	389	GLU	-1	-0.854	-0.922	19.290	-13.588	-13.588	0.000	0.000	0.000
334	A	390	LEU	0	0.004	0.009	22.057	-0.099	-0.099	0.000	0.000	0.000
335	A	391	THR	0	-0.037	-0.023	24.501	0.226	0.226	0.000	0.000	0.000
336	A	392	ALA	0	0.018	0.006	21.770	0.149	0.149	0.000	0.000	0.000
337	A	393	LYS	1	0.936	0.984	18.670	13.116	13.116	0.000	0.000	0.000
338	A	394	LYS	1	0.870	0.928	21.965	9.251	9.251	0.000	0.000	0.000
339	A	395	ASN	0	0.014	0.005	25.132	-0.007	-0.007	0.000	0.000	0.000
340	A	396	THR	0	0.041	0.040	19.865	0.049	0.049	0.000	0.000	0.000
341	A	397	ILE	0	-0.006	-0.014	22.794	0.131	0.131	0.000	0.000	0.000
342	A	398	ASP	-1	-0.864	-0.951	24.388	-9.287	-9.287	0.000	0.000	0.000
343	A	399	THR	0	-0.025	-0.012	24.506	0.364	0.364	0.000	0.000	0.000
344	A	400	HIS	0	0.054	0.017	20.438	0.617	0.617	0.000	0.000	0.000
345	A	401	MET	0	-0.030	0.015	25.555	0.187	0.187	0.000	0.000	0.000
346	A	402	ASN	0	-0.075	-0.064	28.263	0.318	0.318	0.000	0.000	0.000
347	A	403	ILE	0	0.068	0.070	25.195	0.301	0.301	0.000	0.000	0.000
348	A	404	PHE	0	0.030	0.008	24.105	0.266	0.266	0.000	0.000	0.000
349	A	405	ALA	0	-0.046	-0.011	29.575	0.268	0.268	0.000	0.000	0.000
350	A	406	ALA	0	-0.034	-0.032	32.643	0.238	0.238	0.000	0.000	0.000
351	A	407	LEU	0	0.017	0.011	28.897	0.171	0.171	0.000	0.000	0.000
352	A	408	LEU	0	-0.012	-0.002	32.689	0.207	0.207	0.000	0.000	0.000
353	A	409	SER	0	-0.052	-0.015	35.016	0.248	0.248	0.000	0.000	0.000
354	A	410	GLN	0	0.000	-0.007	35.185	0.303	0.303	0.000	0.000	0.000
355	A	411	LEU	0	-0.041	-0.004	34.642	0.068	0.068	0.000	0.000	0.000
356	A	412	GLU	-1	-0.810	-0.934	36.902	-7.264	-7.264	0.000	0.000	0.000
357	A	413	SER	0	-0.066	-0.026	40.290	0.132	0.132	0.000	0.000	0.000
358	A	414	LYS	1	0.819	0.914	36.474	8.099	8.099	0.000	0.000	0.000
359	A	415	SER	0	-0.026	0.015	40.908	0.025	0.025	0.000	0.000	0.000
360	A	416	LEU	0	0.044	0.008	34.450	0.032	0.032	0.000	0.000	0.000
361	A	417	ASP	-1	-0.936	-0.979	36.522	-7.641	-7.641	0.000	0.000	0.000
362	A	418	THR	0	0.034	0.040	37.536	-0.024	-0.024	0.000	0.000	0.000
363	A	419	PHE	0	0.048	0.003	38.082	-0.008	-0.008	0.000	0.000	0.000
364	A	420	PHE	0	-0.030	-0.009	31.379	-0.062	-0.062	0.000	0.000	0.000
365	A	421	GLU	-1	-0.811	-0.905	36.258	-7.315	-7.315	0.000	0.000	0.000
366	A	422	VAL	0	-0.073	-0.024	38.566	0.047	0.047	0.000	0.000	0.000
367	A	423	GLU	-1	-0.720	-0.879	35.676	-8.304	-8.304	0.000	0.000	0.000
368	A	424	GLN	0	-0.081	-0.047	32.885	-0.392	-0.392	0.000	0.000	0.000
369	A	425	ASP	-1	-0.795	-0.865	36.858	-7.246	-7.246	0.000	0.000	0.000
370	A	426	PRO	0	-0.046	0.003	38.616	0.140	0.140	0.000	0.000	0.000
371	A	427	GLY	0	0.109	0.052	41.580	-0.029	-0.029	0.000	0.000	0.000
372	A	428	SER	0	-0.055	-0.027	44.624	0.187	0.187	0.000	0.000	0.000
373	A	429	THR	0	0.028	-0.042	47.108	-0.109	-0.109	0.000	0.000	0.000
374	A	430	LYS	1	0.870	0.961	42.336	7.198	7.198	0.000	0.000	0.000
375	A	431	THR	0	0.054	-0.018	42.833	-0.009	-0.009	0.000	0.000	0.000
376	A	432	ARG	1	0.810	0.947	45.381	6.369	6.369	0.000	0.000	0.000
377	A	433	SER	0	-0.007	-0.029	48.144	0.026	0.026	0.000	0.000	0.000
378	A	434	ARG	1	0.897	0.944	43.909	6.759	6.759	0.000	0.000	0.000
379	A	435	PHE	0	0.049	0.039	43.713	-0.032	-0.032	0.000	0.000	0.000
380	A	436	LEU	0	-0.009	-0.031	46.679	0.033	0.033	0.000	0.000	0.000
381	A	437	ASP	-1	-0.949	-0.984	48.629	-6.092	-6.092	0.000	0.000	0.000
382	A	438	ILE	0	0.131	0.065	43.907	0.046	0.046	0.000	0.000	0.000
383	A	439	LEU	0	-0.147	-0.080	47.336	0.022	0.022	0.000	0.000	0.000
384	A	440	LYS	1	0.858	0.935	48.926	5.909	5.909	0.000	0.000	0.000
385	A	441	ASP	-1	-0.906	-0.937	48.680	-6.012	-6.012	0.000	0.000	0.000
386	A	442	GLY	0	-0.073	-0.043	49.451	-0.095	-0.095	0.000	0.000	0.000
387	A	443	LYS	1	0.985	0.991	44.538	6.641	6.641	0.000	0.000	0.000
388	A	444	THR	0	0.020	0.006	46.767	0.116	0.116	0.000	0.000	0.000
389	A	445	ASN	0	0.024	0.021	42.154	-0.035	-0.035	0.000	0.000	0.000
390	A	446	ASN	0	-0.079	-0.057	41.920	0.009	0.009	0.000	0.000	0.000
391	A	447	LEU	0	0.041	0.024	42.902	-0.102	-0.102	0.000	0.000	0.000
392	A	448	GLU	-1	-0.852	-0.928	37.569	-7.954	-7.954	0.000	0.000	0.000
393	A	449	ASP	-1	-0.821	-0.927	37.887	-7.915	-7.915	0.000	0.000	0.000
394	A	450	LYS	1	0.817	0.947	40.117	6.674	6.674	0.000	0.000	0.000
395	A	451	LEU	0	0.034	0.014	42.695	-0.041	-0.041	0.000	0.000	0.000
396	A	452	ARG	1	0.738	0.851	33.512	8.607	8.607	0.000	0.000	0.000
397	A	453	SER	0	0.016	-0.009	38.717	-0.028	-0.028	0.000	0.000	0.000
398	A	454	PHE	0	-0.077	-0.023	40.193	0.047	0.047	0.000	0.000	0.000
399	A	455	ILE	0	0.007	0.006	39.752	0.030	0.030	0.000	0.000	0.000
400	A	456	VAL	0	0.029	0.022	36.602	-0.011	-0.011	0.000	0.000	0.000
401	A	457	LEU	0	0.009	0.027	39.200	0.010	0.010	0.000	0.000	0.000
402	A	458	TYR	0	-0.062	-0.014	42.073	0.032	0.032	0.000	0.000	0.000
403	A	459	LEU	0	-0.032	-0.011	38.821	0.067	0.067	0.000	0.000	0.000
404	A	460	THR	0	-0.021	-0.046	36.822	-0.026	-0.026	0.000	0.000	0.000
405	A	461	SER	0	-0.031	-0.008	39.949	-0.036	-0.036	0.000	0.000	0.000
406	A	462	THR	0	0.024	0.028	41.622	0.056	0.056	0.000	0.000	0.000
407	A	463	THR	0	-0.086	-0.055	43.504	0.181	0.181	0.000	0.000	0.000
408	A	464	GLY	0	-0.007	-0.014	47.237	0.018	0.018	0.000	0.000	0.000
409	A	465	LEU	0	0.036	0.048	46.661	-0.025	-0.025	0.000	0.000	0.000
410	A	466	PRO	0	-0.012	-0.021	49.464	0.040	0.040	0.000	0.000	0.000
411	A	467	LYS	1	0.951	0.981	52.854	5.654	5.654	0.000	0.000	0.000
412	A	468	ASP	-1	-0.869	-0.940	54.876	-5.509	-5.509	0.000	0.000	0.000
413	A	469	PHE	0	0.023	0.025	48.659	0.024	0.024	0.000	0.000	0.000
414	A	470	VAL	0	0.023	0.006	50.098	0.020	0.020	0.000	0.000	0.000
415	A	471	GLN	0	0.037	0.033	51.919	-0.053	-0.053	0.000	0.000	0.000
416	A	472	ASN	0	-0.064	-0.056	54.081	-0.031	-0.031	0.000	0.000	0.000
417	A	473	VAL	0	0.036	0.003	48.084	0.020	0.020	0.000	0.000	0.000
418	A	474	GLU	-1	-0.898	-0.933	51.288	-5.990	-5.990	0.000	0.000	0.000
419	A	475	ASN	0	-0.064	-0.059	52.235	0.056	0.056	0.000	0.000	0.000
420	A	476	TYR	0	0.053	0.021	48.192	-0.043	-0.043	0.000	0.000	0.000
421	A	477	PHE	0	0.019	0.016	46.019	-0.058	-0.058	0.000	0.000	0.000
422	A	478	LYS	1	0.899	0.962	51.460	5.561	5.561	0.000	0.000	0.000
423	A	479	GLU	-1	-0.986	-0.987	54.427	-5.414	-5.414	0.000	0.000	0.000
424	A	480	ASN	0	-0.111	-0.046	51.593	0.055	0.055	0.000	0.000	0.000
425	A	481	ASP	-1	-0.986	-0.983	52.562	-5.784	-5.784	0.000	0.000	0.000
426	A	482	TYR	0	0.035	0.019	43.135	-0.121	-0.121	0.000	0.000	0.000
427	A	483	ASP	-1	-0.848	-0.944	47.465	-6.639	-6.639	0.000	0.000	0.000
428	A	484	ILE	0	0.047	0.035	47.824	-0.129	-0.129	0.000	0.000	0.000
429	A	485	ASN	0	-0.091	-0.064	48.220	0.098	0.098	0.000	0.000	0.000
430	A	486	ALA	0	0.092	0.027	43.703	-0.023	-0.023	0.000	0.000	0.000
431	A	487	LEU	0	-0.066	-0.013	45.127	-0.080	-0.080	0.000	0.000	0.000
432	A	488	LYS	1	0.899	0.978	47.103	6.172	6.172	0.000	0.000	0.000
433	A	489	TYR	0	0.028	-0.004	41.776	0.103	0.103	0.000	0.000	0.000
434	A	490	VAL	0	0.026	0.011	42.086	-0.073	-0.073	0.000	0.000	0.000
435	A	491	TYR	0	0.009	-0.035	43.902	-0.132	-0.132	0.000	0.000	0.000
436	A	492	LYS	1	0.930	0.977	45.538	6.657	6.657	0.000	0.000	0.000
437	A	493	LEU	0	0.005	0.006	39.463	-0.031	-0.031	0.000	0.000	0.000
438	A	494	ARG	1	0.893	0.947	41.128	6.893	6.893	0.000	0.000	0.000
439	A	495	GLU	-1	-0.949	-0.979	42.399	-7.020	-7.020	0.000	0.000	0.000
440	A	496	PHE	0	0.025	0.012	38.791	-0.081	-0.081	0.000	0.000	0.000
441	A	497	MET	0	-0.064	0.030	35.589	-0.257	-0.257	0.000	0.000	0.000
442	A	498	GLN	0	-0.019	-0.010	38.758	0.054	0.054	0.000	0.000	0.000
443	A	499	LEU	0	0.035	0.022	40.103	-0.050	-0.050	0.000	0.000	0.000
444	A	500	SER	0	-0.062	-0.043	34.623	-0.052	-0.052	0.000	0.000	0.000
445	A	501	ASN	0	0.033	0.009	34.921	-0.407	-0.407	0.000	0.000	0.000
446	A	502	MET	0	-0.039	-0.007	36.598	0.041	0.041	0.000	0.000	0.000
447	A	503	SER	0	-0.072	-0.032	36.151	0.026	0.026	0.000	0.000	0.000
448	A	504	LEU	0	-0.046	-0.010	30.700	-0.228	-0.228	0.000	0.000	0.000
449	A	505	GLN	0	-0.035	-0.025	31.998	0.477	0.477	0.000	0.000	0.000
450	A	506	ASN	0	-0.003	0.010	29.982	-0.298	-0.298	0.000	0.000	0.000
451	A	507	LYN	0	0.045	0.085	26.004	0.467	0.467	0.000	0.000	0.000
452	A	508	SER	0	-0.068	-0.027	27.227	-0.029	-0.029	0.000	0.000	0.000
453	A	509	LEU	0	0.005	0.022	22.598	-0.494	-0.494	0.000	0.000	0.000
454	A	528	TYR	0	-0.042	-0.053	31.713	0.067	0.067	0.000	0.000	0.000
455	A	529	GLY	0	0.087	0.049	35.294	-0.130	-0.130	0.000	0.000	0.000
456	A	530	LEU	0	0.000	-0.009	36.879	-0.064	-0.064	0.000	0.000	0.000
457	A	531	THR	0	-0.114	-0.079	31.095	0.069	0.069	0.000	0.000	0.000
458	A	532	GLU	-1	-0.809	-0.883	32.219	-8.468	-8.468	0.000	0.000	0.000
459	A	533	GLY	0	0.015	0.007	33.332	0.010	0.010	0.000	0.000	0.000
460	A	534	LYS	1	0.823	0.939	32.479	8.288	8.288	0.000	0.000	0.000
461	A	535	LEU	0	0.004	0.034	29.792	-0.194	-0.194	0.000	0.000	0.000
462	A	536	GLN	0	-0.104	-0.068	32.085	0.194	0.194	0.000	0.000	0.000
463	A	537	GLY	0	0.035	0.031	29.540	-0.013	-0.013	0.000	0.000	0.000
464	A	538	GLY	0	0.004	0.000	30.493	-0.034	-0.034	0.000	0.000	0.000
465	A	539	VAL	0	-0.085	-0.012	32.625	-0.134	-0.134	0.000	0.000	0.000
466	A	540	GLY	0	0.060	0.019	34.900	0.063	0.063	0.000	0.000	0.000
467	A	541	SER	0	-0.039	-0.034	37.414	0.172	0.172	0.000	0.000	0.000
468	A	542	LEU	0	0.032	0.019	36.648	0.086	0.086	0.000	0.000	0.000
469	A	543	ILE	0	0.067	0.014	31.364	-0.045	-0.045	0.000	0.000	0.000
470	A	544	SER	0	-0.017	-0.017	33.577	-0.192	-0.192	0.000	0.000	0.000
471	A	545	GLY	0	0.018	0.002	35.888	-0.032	-0.032	0.000	0.000	0.000
472	A	546	ILE	0	0.041	0.014	31.326	-0.035	-0.035	0.000	0.000	0.000
473	A	547	LYS	1	0.854	0.924	29.281	9.187	9.187	0.000	0.000	0.000
474	A	548	LYS	1	0.924	0.960	32.139	7.485	7.485	0.000	0.000	0.000
475	A	549	LEU	0	-0.047	-0.010	34.709	-0.007	-0.007	0.000	0.000	0.000
476	A	550	LEU	0	0.003	0.006	28.024	-0.135	-0.135	0.000	0.000	0.000
477	A	551	PRO	0	-0.034	-0.021	30.929	0.022	0.022	0.000	0.000	0.000
478	A	552	GLU	-1	-0.828	-0.921	28.723	-10.392	-10.392	0.000	0.000	0.000
479	A	553	LYS	1	0.824	0.931	23.670	12.120	12.120	0.000	0.000	0.000
480	A	554	LYS	1	0.913	0.945	25.950	9.170	9.170	0.000	0.000	0.000
481	A	555	THR	0	-0.042	-0.051	24.444	-0.007	-0.007	0.000	0.000	0.000
482	A	556	ILE	0	0.006	0.007	26.329	0.430	0.430	0.000	0.000	0.000
483	A	557	PRO	0	0.009	-0.012	27.845	-0.286	-0.286	0.000	0.000	0.000
484	A	558	ILE	0	0.032	0.010	24.635	-0.136	-0.136	0.000	0.000	0.000
485	A	559	THR	0	0.033	-0.033	22.364	-0.387	-0.387	0.000	0.000	0.000
486	A	560	ASN	0	0.015	0.056	24.249	-0.582	-0.582	0.000	0.000	0.000
487	A	561	VAL	0	0.008	0.004	26.074	-0.134	-0.134	0.000	0.000	0.000
488	A	562	VAL	0	-0.004	-0.014	20.206	-0.172	-0.172	0.000	0.000	0.000
489	A	563	ASP	-1	-0.847	-0.904	21.932	-13.911	-13.911	0.000	0.000	0.000
490	A	564	ALA	0	-0.001	-0.012	22.681	-0.266	-0.266	0.000	0.000	0.000
491	A	565	ILE	0	-0.071	-0.032	21.874	0.066	0.066	0.000	0.000	0.000
492	A	566	MET	0	-0.059	-0.023	16.961	-0.702	-0.702	0.000	0.000	0.000
493	A	567	ASP	-1	-0.888	-0.967	18.760	-16.199	-16.199	0.000	0.000	0.000
494	A	568	PRO	0	-0.033	-0.008	21.093	0.614	0.614	0.000	0.000	0.000
495	A	569	LEU	0	-0.021	-0.033	22.154	0.513	0.513	0.000	0.000	0.000
496	A	570	ASN	0	-0.038	0.012	21.703	0.975	0.975	0.000	0.000	0.000
497	A	571	SER	0	0.054	0.042	25.089	0.159	0.159	0.000	0.000	0.000
498	A	572	SER	0	0.000	-0.047	27.058	0.473	0.473	0.000	0.000	0.000
499	A	573	GLN	0	0.012	0.002	30.572	-0.300	-0.300	0.000	0.000	0.000
500	A	574	LYS	1	0.961	0.981	33.055	8.318	8.318	0.000	0.000	0.000
501	A	575	ASN	0	0.087	0.025	28.520	0.329	0.329	0.000	0.000	0.000
502	A	576	LEU	0	0.034	0.025	26.944	-0.119	-0.119	0.000	0.000	0.000
503	A	577	GLU	-1	-0.933	-0.977	30.082	-8.705	-8.705	0.000	0.000	0.000
504	A	578	THR	0	-0.054	0.015	31.301	0.043	0.043	0.000	0.000	0.000
505	A	579	THR	0	-0.005	0.003	27.248	0.018	0.018	0.000	0.000	0.000
506	A	580	ASP	-1	-0.894	-0.945	29.899	-10.307	-10.307	0.000	0.000	0.000
507	A	581	SER	0	-0.166	-0.091	31.594	0.140	0.140	0.000	0.000	0.000
508	A	582	TYR	0	0.001	-0.010	27.904	0.232	0.232	0.000	0.000	0.000
509	A	583	LEU	0	0.012	0.009	30.382	-0.141	-0.141	0.000	0.000	0.000
510	A	584	TYR	0	-0.027	-0.030	24.360	-0.274	-0.274	0.000	0.000	0.000
511	A	585	ILE	0	-0.017	-0.010	27.049	0.449	0.449	0.000	0.000	0.000
512	A	586	ASP	-1	-0.754	-0.839	24.041	-13.895	-13.895	0.000	0.000	0.000
513	A	587	PRO	0	0.001	-0.010	23.447	0.444	0.444	0.000	0.000	0.000
514	A	588	LYS	1	0.984	0.997	18.458	16.199	16.199	0.000	0.000	0.000
515	A	589	ILE	0	-0.028	0.014	25.187	0.312	0.312	0.000	0.000	0.000
516	A	590	THR	0	0.053	0.014	28.501	0.061	0.061	0.000	0.000	0.000
517	A	591	ARG	1	0.865	0.923	31.901	8.472	8.472	0.000	0.000	0.000
518	A	592	GLY	0	-0.015	-0.019	31.702	-0.031	-0.031	0.000	0.000	0.000
519	A	593	SER	0	0.030	0.009	32.749	0.015	0.015	0.000	0.000	0.000
520	A	594	HIS	0	0.049	0.047	35.706	-0.013	-0.013	0.000	0.000	0.000
521	A	595	THR	0	-0.012	-0.007	35.361	0.034	0.034	0.000	0.000	0.000
522	A	596	ARG	1	0.891	0.943	30.899	9.664	9.664	0.000	0.000	0.000
523	A	597	LYS	1	0.905	0.943	31.729	9.465	9.465	0.000	0.000	0.000
524	A	598	PRO	0	0.045	0.030	29.580	-0.240	-0.240	0.000	0.000	0.000
525	A	599	LYS	1	0.891	0.964	24.815	12.498	12.498	0.000	0.000	0.000
526	A	600	ARG	1	0.909	0.960	25.490	10.245	10.245	0.000	0.000	0.000
527	A	601	GLN	0	0.007	-0.011	20.497	0.841	0.841	0.000	0.000	0.000
528	A	602	SER	0	0.067	0.054	17.414	0.488	0.488	0.000	0.000	0.000
529	A	603	TYR	0	-0.046	-0.031	16.061	0.376	0.376	0.000	0.000	0.000
530	A	604	ASN	0	0.026	-0.004	10.819	-0.864	-0.864	0.000	0.000	0.000
531	A	605	LYS	1	0.994	1.003	9.688	29.024	29.024	0.000	0.000	0.000
532	A	606	SER	0	-0.017	-0.016	13.127	1.568	1.568	0.000	0.000	0.000
533	A	607	LEU	0	0.001	0.011	16.292	-0.641	-0.641	0.000	0.000	0.000
534	A	608	VAL	0	0.001	-0.012	18.544	0.790	0.790	0.000	0.000	0.000
535	A	609	PHE	0	0.015	0.002	21.624	0.084	0.084	0.000	0.000	0.000
536	A	610	VAL	0	-0.012	0.009	24.515	0.384	0.384	0.000	0.000	0.000
537	A	611	VAL	0	0.020	-0.017	27.819	0.027	0.027	0.000	0.000	0.000
538	A	612	GLY	0	0.007	-0.006	30.632	0.344	0.344	0.000	0.000	0.000
539	A	613	GLY	0	0.000	0.000	30.261	0.328	0.328	0.000	0.000	0.000
540	A	614	GLY	0	0.018	0.004	26.290	-0.189	-0.189	0.000	0.000	0.000
541	A	615	ASN	0	0.064	0.012	25.769	0.141	0.141	0.000	0.000	0.000
542	A	616	TYR	0	0.057	0.006	20.764	-0.327	-0.327	0.000	0.000	0.000
543	A	617	LEU	0	-0.020	-0.007	23.144	-0.467	-0.467	0.000	0.000	0.000
544	A	618	GLU	-1	-0.742	-0.861	24.543	-11.575	-11.575	0.000	0.000	0.000
545	A	619	TYR	0	-0.003	0.013	15.504	-0.658	-0.658	0.000	0.000	0.000
546	A	620	GLN	0	0.032	-0.012	19.810	-0.792	-0.792	0.000	0.000	0.000
547	A	621	ASN	0	-0.016	0.019	20.113	-0.563	-0.563	0.000	0.000	0.000
548	A	622	LEU	0	0.027	0.005	19.475	-0.397	-0.397	0.000	0.000	0.000
549	A	623	GLN	0	-0.030	-0.014	14.293	-1.661	-1.661	0.000	0.000	0.000
550	A	624	GLU	-1	-0.761	-0.871	15.997	-13.517	-13.517	0.000	0.000	0.000
551	A	625	TRP	0	-0.042	-0.048	17.462	-0.737	-0.737	0.000	0.000	0.000
552	A	626	ALA	0	0.006	-0.009	14.419	-0.176	-0.176	0.000	0.000	0.000
553	A	627	HIS	0	-0.056	-0.029	10.738	-1.391	-1.391	0.000	0.000	0.000
554	A	628	SER	0	-0.051	-0.020	13.852	0.482	0.482	0.000	0.000	0.000
555	A	629	GLN	0	-0.029	0.002	14.657	0.397	0.397	0.000	0.000	0.000
556	A	630	LEU	0	-0.010	-0.007	13.818	-1.587	-1.587	0.000	0.000	0.000
557	A	631	HIS	0	-0.026	-0.016	14.611	0.362	0.362	0.000	0.000	0.000
558	A	632	ASN	0	-0.006	-0.006	13.330	-0.494	-0.494	0.000	0.000	0.000
559	A	633	PRO	0	0.035	0.018	9.964	0.750	0.750	0.000	0.000	0.000
560	A	634	LYS	1	0.853	0.937	12.128	17.896	17.896	0.000	0.000	0.000
561	A	635	LYS	1	0.894	0.961	6.783	38.281	38.281	0.000	0.000	0.000
562	A	636	VAL	0	0.007	-0.008	12.232	0.860	0.860	0.000	0.000	0.000
563	A	637	MET	0	-0.032	0.009	13.800	-0.474	-0.474	0.000	0.000	0.000
564	A	638	TYR	0	-0.031	-0.016	16.510	0.875	0.875	0.000	0.000	0.000
565	A	639	GLY	0	0.106	0.045	19.861	-0.345	-0.345	0.000	0.000	0.000
566	A	640	SER	0	-0.032	0.005	22.553	0.452	0.452	0.000	0.000	0.000
567	A	641	THR	0	0.010	-0.013	26.177	-0.256	-0.256	0.000	0.000	0.000
568	A	642	ALA	0	0.023	0.016	27.999	0.057	0.057	0.000	0.000	0.000
569	A	643	ILE	0	-0.013	0.003	23.520	0.000	0.000	0.000	0.000	0.000
570	A	644	THR	0	0.004	0.015	27.122	0.065	0.065	0.000	0.000	0.000
571	A	645	THR	0	-0.015	0.018	29.853	-0.117	-0.117	0.000	0.000	0.000
572	A	646	PRO	0	0.023	0.020	30.832	0.257	0.257	0.000	0.000	0.000
573	A	647	ALA	0	0.067	0.007	33.927	0.200	0.200	0.000	0.000	0.000
574	A	648	GLU	-1	-0.836	-0.913	32.473	-9.183	-9.183	0.000	0.000	0.000
575	A	649	PHE	0	0.006	-0.015	33.923	0.151	0.151	0.000	0.000	0.000
576	A	650	LEU	0	-0.016	0.000	35.950	0.170	0.170	0.000	0.000	0.000
577	A	651	ASN	0	-0.034	-0.012	38.858	0.093	0.093	0.000	0.000	0.000
578	A	652	GLU	-1	-0.835	-0.929	35.292	-8.632	-8.632	0.000	0.000	0.000
579	A	653	ILE	0	0.003	0.009	38.632	0.190	0.190	0.000	0.000	0.000
580	A	654	SER	0	-0.009	-0.022	41.426	0.196	0.196	0.000	0.000	0.000
581	A	655	ARG	1	0.922	0.966	40.391	7.759	7.759	0.000	0.000	0.000
582	A	656	LEU	0	0.033	0.025	41.784	0.141	0.141	0.000	0.000	0.000
583	A	657	GLY	0	-0.063	-0.018	45.428	0.127	0.127	0.000	0.000	0.000
584	A	658	ALA	0	-0.075	-0.035	47.854	0.149	0.149	0.000	0.000	0.000
585	A	659	SER	0	0.001	0.003	47.738	0.170	0.170	0.000	0.000	0.000
586	A	660	ASN	0	-0.020	0.000	47.772	0.195	0.195	0.000	0.000	0.000
587	A	661	SER	0	-0.051	-0.042	50.306	0.064	0.064	0.000	0.000	0.000
588	A	662	SER	0	-0.027	0.011	53.876	0.116	0.116	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)