FMO DATABASE

FMODB ID: LN6Z9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-13055117.265627
FMO2-HF: Nuclear repulsion	12823520.792308
FMO2-HF: Total energy	-231596.473319
FMO2-MP2: Total energy	-232280.154217

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.
-107.94	-105.929	-0.016	-0.979	-1.017	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 : 0.943 / q_NPA : 0.956

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	0.026	0.025	3.875	4.297	6.308	-0.016	-0.979	-1.017
4	A	13	SER	0	-0.033	-0.030	6.750	2.071	2.071	0.000	0.000	0.000
5	A	14	LEU	0	0.020	-0.024	9.896	-0.023	-0.023	0.000	0.000	0.000
6	A	15	ARG	1	0.874	0.953	12.928	19.029	19.029	0.000	0.000	0.000
7	A	16	ASP	-1	-0.803	-0.869	8.635	-27.508	-27.508	0.000	0.000	0.000
8	A	17	MET	0	-0.056	-0.018	10.523	0.012	0.012	0.000	0.000	0.000
9	A	18	GLN	0	-0.003	-0.013	12.451	0.895	0.895	0.000	0.000	0.000
10	A	19	ILE	0	0.016	0.013	13.105	0.853	0.853	0.000	0.000	0.000
11	A	20	SER	0	-0.013	-0.003	11.188	1.396	1.396	0.000	0.000	0.000
12	A	21	ALA	0	0.013	0.009	13.612	0.889	0.889	0.000	0.000	0.000
13	A	22	ILE	0	0.010	0.005	16.637	1.159	1.159	0.000	0.000	0.000
14	A	23	LEU	0	0.014	-0.007	14.043	0.841	0.841	0.000	0.000	0.000
15	A	24	LYS	1	0.832	0.911	15.393	20.054	20.054	0.000	0.000	0.000
16	A	25	MET	0	-0.009	0.016	17.996	0.976	0.976	0.000	0.000	0.000
17	A	26	LEU	0	-0.012	-0.007	20.411	0.793	0.793	0.000	0.000	0.000
18	A	27	PHE	0	-0.013	0.004	17.295	0.626	0.626	0.000	0.000	0.000
19	A	28	LEU	0	-0.029	-0.028	21.702	0.118	0.118	0.000	0.000	0.000
20	A	29	ASN	0	-0.002	-0.002	21.116	-0.281	-0.281	0.000	0.000	0.000
21	A	30	LYS	1	0.954	0.983	21.156	12.338	12.338	0.000	0.000	0.000
22	A	31	ASP	-1	-0.807	-0.914	15.458	-19.889	-19.889	0.000	0.000	0.000
23	A	32	LEU	0	-0.002	0.022	17.779	-0.910	-0.910	0.000	0.000	0.000
24	A	33	ASN	0	-0.089	-0.055	19.957	0.629	0.629	0.000	0.000	0.000
25	A	34	ASN	0	-0.035	-0.009	19.020	0.649	0.649	0.000	0.000	0.000
26	A	35	ASN	0	-0.038	-0.022	15.164	-0.945	-0.945	0.000	0.000	0.000
27	A	36	ASP	-1	-0.770	-0.876	11.556	-23.470	-23.470	0.000	0.000	0.000
28	A	37	ASN	0	-0.114	-0.066	5.658	0.478	0.478	0.000	0.000	0.000
29	A	38	ILE	0	-0.004	0.026	7.216	-4.999	-4.999	0.000	0.000	0.000
30	A	39	THR	0	-0.067	-0.049	6.546	-0.934	-0.934	0.000	0.000	0.000
31	A	40	THR	0	-0.010	-0.002	8.166	0.001	0.001	0.000	0.000	0.000
32	A	41	ILE	0	-0.020	-0.007	11.012	-0.747	-0.747	0.000	0.000	0.000
33	A	42	THR	0	-0.001	-0.010	11.560	0.165	0.165	0.000	0.000	0.000
34	A	43	ASP	-1	-0.808	-0.897	14.273	-15.061	-15.061	0.000	0.000	0.000
35	A	44	ASP	-1	-0.844	-0.906	15.666	-17.087	-17.087	0.000	0.000	0.000
36	A	45	ILE	0	0.022	0.013	13.190	0.731	0.731	0.000	0.000	0.000
37	A	46	PHE	0	-0.028	-0.019	17.365	0.469	0.469	0.000	0.000	0.000
38	A	47	ASN	0	0.035	-0.005	19.528	0.442	0.442	0.000	0.000	0.000
39	A	48	GLN	0	-0.093	-0.032	19.771	0.931	0.931	0.000	0.000	0.000
40	A	49	GLN	0	-0.082	-0.044	18.922	0.363	0.363	0.000	0.000	0.000
41	A	50	GLU	-1	-0.967	-0.971	23.016	-10.990	-10.990	0.000	0.000	0.000
42	A	51	ILE	0	-0.077	-0.027	21.698	0.337	0.337	0.000	0.000	0.000
43	A	52	ILE	0	0.011	0.010	25.046	0.145	0.145	0.000	0.000	0.000
44	A	53	TRP	0	-0.014	-0.012	26.807	-0.353	-0.353	0.000	0.000	0.000
45	A	54	LYS	1	0.812	0.908	23.886	12.705	12.705	0.000	0.000	0.000
46	A	55	VAL	0	-0.014	-0.001	29.589	-0.062	-0.062	0.000	0.000	0.000
47	A	56	LEU	0	-0.010	-0.005	25.401	-0.217	-0.217	0.000	0.000	0.000
48	A	57	ILE	0	-0.044	-0.024	29.387	0.199	0.199	0.000	0.000	0.000
49	A	58	LEU	0	0.044	0.021	27.000	-0.313	-0.313	0.000	0.000	0.000
50	A	59	ASP	-1	-0.749	-0.874	30.802	-9.462	-9.462	0.000	0.000	0.000
51	A	60	ILE	0	0.014	0.007	31.166	-0.265	-0.265	0.000	0.000	0.000
52	A	61	LYS	1	0.863	0.933	29.746	10.430	10.430	0.000	0.000	0.000
53	A	62	SER	0	0.018	-0.010	27.116	-0.229	-0.229	0.000	0.000	0.000
54	A	63	THR	0	0.013	-0.019	26.181	-0.431	-0.431	0.000	0.000	0.000
55	A	64	ALA	0	-0.009	0.028	26.402	-0.275	-0.275	0.000	0.000	0.000
56	A	65	THR	0	0.009	0.010	22.104	-0.091	-0.091	0.000	0.000	0.000
57	A	66	ILE	0	0.016	0.005	21.939	-0.520	-0.520	0.000	0.000	0.000
58	A	67	SER	0	-0.042	-0.049	21.678	-0.397	-0.397	0.000	0.000	0.000
59	A	68	SER	0	-0.006	-0.007	21.310	0.229	0.229	0.000	0.000	0.000
60	A	69	VAL	0	-0.061	-0.037	16.881	-0.583	-0.583	0.000	0.000	0.000
61	A	70	LEU	0	-0.022	-0.008	17.074	-0.822	-0.822	0.000	0.000	0.000
62	A	71	ARG	1	0.854	0.931	17.699	15.565	15.565	0.000	0.000	0.000
63	A	72	VAL	0	0.023	-0.009	21.466	-0.112	-0.112	0.000	0.000	0.000
64	A	73	ASN	0	0.001	0.000	21.002	-0.331	-0.331	0.000	0.000	0.000
65	A	74	ASP	-1	-0.756	-0.858	17.538	-16.034	-16.034	0.000	0.000	0.000
66	A	75	LEU	0	0.015	0.004	19.807	-0.136	-0.136	0.000	0.000	0.000
67	A	76	LEU	0	-0.022	-0.011	22.730	0.081	0.081	0.000	0.000	0.000
68	A	77	LYS	1	0.827	0.901	17.623	15.427	15.427	0.000	0.000	0.000
69	A	78	ALA	0	0.027	0.021	19.850	-0.339	-0.339	0.000	0.000	0.000
70	A	79	GLY	0	0.022	0.015	21.118	0.190	0.190	0.000	0.000	0.000
71	A	80	ILE	0	-0.043	-0.031	24.139	0.463	0.463	0.000	0.000	0.000
72	A	81	THR	0	-0.001	-0.005	26.607	0.012	0.012	0.000	0.000	0.000
73	A	82	VAL	0	-0.019	-0.012	29.781	0.175	0.175	0.000	0.000	0.000
74	A	83	HIS	0	0.028	0.019	28.604	-0.226	-0.226	0.000	0.000	0.000
75	A	84	SER	0	-0.040	-0.027	30.754	0.414	0.414	0.000	0.000	0.000
76	A	85	LEU	0	0.021	0.019	32.929	-0.174	-0.174	0.000	0.000	0.000
77	A	86	ILE	0	0.014	-0.011	34.871	0.244	0.244	0.000	0.000	0.000
78	A	87	LYS	1	0.792	0.876	36.823	8.145	8.145	0.000	0.000	0.000
79	A	88	GLN	0	0.020	0.029	36.473	-0.029	-0.029	0.000	0.000	0.000
80	A	89	ASP	-1	-0.885	-0.938	40.307	-7.094	-7.094	0.000	0.000	0.000
81	A	90	ARG	1	0.770	0.888	36.232	8.427	8.427	0.000	0.000	0.000
82	A	91	SER	0	0.026	0.008	39.808	0.107	0.107	0.000	0.000	0.000
83	A	92	PRO	0	-0.039	-0.032	39.968	-0.193	-0.193	0.000	0.000	0.000
84	A	93	LEU	0	-0.013	-0.004	36.604	0.039	0.039	0.000	0.000	0.000
85	A	94	PRO	0	0.014	0.002	38.164	-0.202	-0.202	0.000	0.000	0.000
86	A	95	ASP	-1	-0.922	-0.953	38.942	-7.657	-7.657	0.000	0.000	0.000
87	A	96	VAL	0	-0.047	-0.018	33.073	-0.182	-0.182	0.000	0.000	0.000
88	A	97	PRO	0	0.016	0.026	30.853	0.105	0.105	0.000	0.000	0.000
89	A	98	ALA	0	0.005	0.003	31.755	-0.090	-0.090	0.000	0.000	0.000
90	A	99	ILE	0	-0.003	0.010	25.338	0.031	0.031	0.000	0.000	0.000
91	A	100	TYR	0	-0.044	-0.058	29.347	0.214	0.214	0.000	0.000	0.000
92	A	101	PHE	0	0.062	0.043	23.809	-0.108	-0.108	0.000	0.000	0.000
93	A	102	VAL	0	-0.008	0.013	28.088	0.151	0.151	0.000	0.000	0.000
94	A	103	SER	0	0.025	-0.014	30.644	-0.282	-0.282	0.000	0.000	0.000
95	A	104	PRO	0	-0.008	0.016	31.211	0.302	0.302	0.000	0.000	0.000
96	A	105	THR	0	-0.039	-0.026	34.005	0.151	0.151	0.000	0.000	0.000
97	A	106	LYS	1	0.823	0.877	37.411	7.288	7.288	0.000	0.000	0.000
98	A	107	GLU	-1	-0.771	-0.873	40.418	-7.774	-7.774	0.000	0.000	0.000
99	A	108	ASN	0	-0.021	-0.028	34.802	0.260	0.260	0.000	0.000	0.000
100	A	109	ILE	0	0.017	0.015	36.379	-0.053	-0.053	0.000	0.000	0.000
101	A	110	ASP	-1	-0.787	-0.878	38.837	-7.263	-7.263	0.000	0.000	0.000
102	A	111	ILE	0	-0.043	-0.020	39.186	0.115	0.115	0.000	0.000	0.000
103	A	112	ILE	0	0.022	0.021	34.533	0.058	0.058	0.000	0.000	0.000
104	A	113	VAL	0	0.031	0.003	38.610	0.057	0.057	0.000	0.000	0.000
105	A	114	ASN	0	0.006	0.014	41.544	0.292	0.292	0.000	0.000	0.000
106	A	115	ASP	-1	-0.764	-0.850	38.850	-7.941	-7.941	0.000	0.000	0.000
107	A	116	LEU	0	-0.028	0.000	39.001	0.071	0.071	0.000	0.000	0.000
108	A	117	LYS	1	0.860	0.914	41.222	7.171	7.171	0.000	0.000	0.000
109	A	118	SER	0	-0.063	-0.034	43.687	0.156	0.156	0.000	0.000	0.000
110	A	119	ASP	-1	-0.794	-0.856	42.226	-7.209	-7.209	0.000	0.000	0.000
111	A	120	LYS	1	0.866	0.933	40.200	7.551	7.551	0.000	0.000	0.000
112	A	121	TYR	0	0.044	0.028	35.901	-0.100	-0.100	0.000	0.000	0.000
113	A	122	SER	0	0.020	0.018	35.119	0.143	0.143	0.000	0.000	0.000
114	A	123	GLU	-1	-0.873	-0.934	32.679	-9.494	-9.494	0.000	0.000	0.000
115	A	124	PHE	0	-0.031	-0.017	33.624	-0.068	-0.068	0.000	0.000	0.000
116	A	125	TYR	0	-0.022	-0.042	27.889	-0.190	-0.190	0.000	0.000	0.000
117	A	126	ILE	0	-0.010	-0.004	29.293	-0.231	-0.231	0.000	0.000	0.000
118	A	127	ASN	0	0.022	-0.001	25.291	-0.608	-0.608	0.000	0.000	0.000
119	A	128	PHE	0	0.028	0.006	27.957	0.107	0.107	0.000	0.000	0.000
120	A	129	THR	0	-0.005	-0.013	26.348	-0.418	-0.418	0.000	0.000	0.000
121	A	130	SER	0	-0.061	-0.043	25.730	-0.342	-0.342	0.000	0.000	0.000
122	A	131	SER	0	-0.047	-0.056	26.807	-0.292	-0.292	0.000	0.000	0.000
123	A	132	LEU	0	0.011	0.007	29.442	0.352	0.352	0.000	0.000	0.000
124	A	133	PRO	0	0.006	0.015	32.820	0.046	0.046	0.000	0.000	0.000
125	A	134	ARG	1	0.888	0.899	35.351	8.600	8.600	0.000	0.000	0.000
126	A	135	ASN	0	0.029	0.007	37.568	0.243	0.243	0.000	0.000	0.000
127	A	136	LEU	0	-0.007	-0.006	37.494	0.200	0.200	0.000	0.000	0.000
128	A	137	LEU	0	0.027	0.019	34.844	0.034	0.034	0.000	0.000	0.000
129	A	138	GLU	-1	-0.834	-0.901	37.743	-7.782	-7.782	0.000	0.000	0.000
130	A	139	ASP	-1	-0.855	-0.889	41.325	-7.211	-7.211	0.000	0.000	0.000
131	A	140	LEU	0	0.032	0.013	36.477	0.133	0.133	0.000	0.000	0.000
132	A	141	ALA	0	0.010	-0.004	39.808	0.102	0.102	0.000	0.000	0.000
133	A	142	GLN	0	0.003	0.011	41.391	0.193	0.193	0.000	0.000	0.000
134	A	143	GLN	0	-0.036	-0.028	43.771	0.210	0.210	0.000	0.000	0.000
135	A	144	VAL	0	-0.006	-0.007	40.025	0.092	0.092	0.000	0.000	0.000
136	A	145	SER	0	-0.087	-0.048	43.371	0.107	0.107	0.000	0.000	0.000
137	A	146	ILE	0	-0.032	-0.008	45.647	0.126	0.126	0.000	0.000	0.000
138	A	147	THR	0	-0.032	-0.016	44.889	0.145	0.145	0.000	0.000	0.000
139	A	148	GLY	0	-0.001	0.003	45.634	-0.118	-0.118	0.000	0.000	0.000
140	A	149	LYS	1	0.767	0.845	43.083	6.958	6.958	0.000	0.000	0.000
141	A	150	SER	0	0.022	0.011	41.092	-0.196	-0.196	0.000	0.000	0.000
142	A	151	ASP	-1	-0.845	-0.918	39.170	-8.412	-8.412	0.000	0.000	0.000
143	A	152	LYS	1	0.839	0.909	37.596	7.617	7.617	0.000	0.000	0.000
144	A	153	ILE	0	-0.031	-0.014	34.310	-0.218	-0.218	0.000	0.000	0.000
145	A	154	LYS	1	0.833	0.927	32.011	8.646	8.646	0.000	0.000	0.000
146	A	155	GLN	0	-0.016	-0.003	26.006	-0.514	-0.514	0.000	0.000	0.000
147	A	156	VAL	0	-0.020	-0.012	30.734	0.189	0.189	0.000	0.000	0.000
148	A	157	TYR	0	0.005	0.011	24.005	-0.016	-0.016	0.000	0.000	0.000
149	A	158	ASP	-1	-0.804	-0.858	26.614	-10.512	-10.512	0.000	0.000	0.000
150	A	159	GLN	0	-0.026	-0.022	20.272	0.135	0.135	0.000	0.000	0.000
151	A	160	TYR	0	-0.076	-0.045	21.683	-0.635	-0.635	0.000	0.000	0.000
152	A	161	LEU	0	0.012	0.001	19.142	-0.652	-0.652	0.000	0.000	0.000
153	A	162	ASP	-1	-0.845	-0.893	22.449	-11.048	-11.048	0.000	0.000	0.000
154	A	163	PHE	0	-0.031	-0.021	18.547	0.199	0.199	0.000	0.000	0.000
155	A	164	ILE	0	-0.009	0.006	22.001	-0.169	-0.169	0.000	0.000	0.000
156	A	165	VAL	0	-0.001	-0.008	16.012	0.088	0.088	0.000	0.000	0.000
157	A	166	THR	0	0.040	0.029	18.111	-0.361	-0.361	0.000	0.000	0.000
158	A	167	GLU	-1	-0.762	-0.857	16.502	-15.172	-15.172	0.000	0.000	0.000
159	A	168	PRO	0	0.004	-0.005	11.044	-0.026	-0.026	0.000	0.000	0.000
160	A	169	GLU	-1	-0.781	-0.896	10.982	-26.633	-26.633	0.000	0.000	0.000
161	A	170	LEU	0	-0.039	-0.015	14.733	0.850	0.850	0.000	0.000	0.000
162	A	171	PHE	0	-0.028	-0.017	18.416	0.119	0.119	0.000	0.000	0.000
163	A	172	SER	0	-0.011	-0.037	20.713	0.617	0.617	0.000	0.000	0.000
164	A	173	LEU	0	-0.002	0.000	24.451	-0.218	-0.218	0.000	0.000	0.000
165	A	174	GLU	-1	-0.810	-0.861	26.844	-10.984	-10.984	0.000	0.000	0.000
166	A	175	ILE	0	-0.022	0.011	29.375	0.447	0.447	0.000	0.000	0.000
167	A	176	SER	0	0.014	-0.010	32.172	0.082	0.082	0.000	0.000	0.000
168	A	177	ASN	0	0.023	0.008	33.693	0.332	0.332	0.000	0.000	0.000
169	A	178	ALA	0	0.046	0.048	33.769	0.221	0.221	0.000	0.000	0.000
170	A	179	TYR	0	0.043	0.010	35.595	0.056	0.056	0.000	0.000	0.000
171	A	180	LEU	0	-0.011	-0.002	37.067	0.188	0.188	0.000	0.000	0.000
172	A	181	THR	0	-0.011	-0.024	39.014	0.215	0.215	0.000	0.000	0.000
173	A	182	LEU	0	-0.036	-0.025	35.266	0.129	0.129	0.000	0.000	0.000
174	A	183	ASN	0	-0.067	-0.035	38.699	0.093	0.093	0.000	0.000	0.000
175	A	184	ASP	-1	-0.817	-0.880	42.453	-6.719	-6.719	0.000	0.000	0.000
176	A	185	PRO	0	-0.036	-0.026	45.214	0.003	0.003	0.000	0.000	0.000
177	A	186	LYS	1	0.811	0.902	45.417	7.195	7.195	0.000	0.000	0.000
178	A	187	THR	0	-0.116	-0.062	42.644	0.073	0.073	0.000	0.000	0.000
179	A	188	THR	0	-0.021	-0.015	46.117	0.073	0.073	0.000	0.000	0.000
180	A	189	GLU	-1	-0.838	-0.936	44.534	-7.308	-7.308	0.000	0.000	0.000
181	A	190	GLU	-1	-0.936	-0.965	42.692	-7.669	-7.669	0.000	0.000	0.000
182	A	191	GLU	-1	-0.772	-0.847	41.854	-7.367	-7.367	0.000	0.000	0.000
183	A	192	ILE	0	0.036	0.022	39.422	-0.312	-0.312	0.000	0.000	0.000
184	A	193	THR	0	0.002	0.001	38.306	-0.372	-0.372	0.000	0.000	0.000
185	A	194	GLY	0	0.017	-0.001	37.573	-0.268	-0.268	0.000	0.000	0.000
186	A	195	LEU	0	0.003	0.010	34.425	-0.323	-0.323	0.000	0.000	0.000
187	A	196	CYS	0	-0.010	-0.023	33.876	-0.380	-0.380	0.000	0.000	0.000
188	A	197	ALA	0	-0.047	-0.023	32.748	-0.305	-0.305	0.000	0.000	0.000
189	A	198	ASN	0	-0.008	-0.009	31.747	-0.422	-0.422	0.000	0.000	0.000
190	A	199	ILE	0	0.022	0.014	28.744	-0.396	-0.396	0.000	0.000	0.000
191	A	200	ALA	0	-0.005	0.006	27.940	-0.503	-0.503	0.000	0.000	0.000
192	A	201	ASP	-1	-0.804	-0.897	27.241	-11.125	-11.125	0.000	0.000	0.000
193	A	202	GLY	0	0.041	0.036	26.103	-0.456	-0.456	0.000	0.000	0.000
194	A	203	LEU	0	-0.008	-0.007	23.335	-0.725	-0.725	0.000	0.000	0.000
195	A	204	PHE	0	-0.018	-0.010	22.400	-0.737	-0.737	0.000	0.000	0.000
196	A	205	ASN	0	0.002	-0.015	22.157	-0.510	-0.510	0.000	0.000	0.000
197	A	206	THR	0	0.009	0.007	18.717	-0.770	-0.770	0.000	0.000	0.000
198	A	207	VAL	0	-0.033	-0.036	17.923	-1.098	-1.098	0.000	0.000	0.000
199	A	208	LEU	0	-0.031	-0.009	17.443	-0.976	-0.976	0.000	0.000	0.000
200	A	209	THR	0	0.024	0.021	15.211	-0.799	-0.799	0.000	0.000	0.000
201	A	210	ILE	0	-0.024	-0.017	13.088	-1.778	-1.778	0.000	0.000	0.000
202	A	211	ASN	0	-0.034	-0.020	12.621	-1.139	-1.139	0.000	0.000	0.000
203	A	212	SER	0	-0.034	-0.025	13.343	-1.053	-1.053	0.000	0.000	0.000
204	A	213	ILE	0	0.020	0.019	15.304	0.469	0.469	0.000	0.000	0.000
205	A	214	PRO	0	0.009	0.028	18.704	-0.111	-0.111	0.000	0.000	0.000
206	A	215	ILE	0	-0.056	-0.020	19.606	0.698	0.698	0.000	0.000	0.000
207	A	216	ILE	0	0.018	0.009	22.375	-0.388	-0.388	0.000	0.000	0.000
208	A	217	ARG	1	0.784	0.850	24.463	11.964	11.964	0.000	0.000	0.000
209	A	218	ALA	0	0.023	0.011	26.663	-0.194	-0.194	0.000	0.000	0.000
210	A	219	ALA	0	0.014	0.019	29.521	0.245	0.245	0.000	0.000	0.000
211	A	220	LYS	1	0.819	0.884	32.514	9.110	9.110	0.000	0.000	0.000
212	A	221	GLY	0	-0.020	-0.011	35.668	0.072	0.072	0.000	0.000	0.000
213	A	222	GLY	0	0.049	0.046	36.780	0.237	0.237	0.000	0.000	0.000
214	A	223	PRO	0	0.019	-0.011	34.996	-0.172	-0.172	0.000	0.000	0.000
215	A	224	ALA	0	0.014	0.009	30.985	-0.186	-0.186	0.000	0.000	0.000
216	A	225	GLU	-1	-0.777	-0.869	31.333	-9.314	-9.314	0.000	0.000	0.000
217	A	226	ILE	0	-0.006	-0.002	33.357	-0.104	-0.104	0.000	0.000	0.000
218	A	227	ILE	0	-0.021	-0.017	29.080	-0.078	-0.078	0.000	0.000	0.000
219	A	228	ALA	0	0.015	0.013	28.767	-0.282	-0.282	0.000	0.000	0.000
220	A	229	GLU	-1	-0.771	-0.875	29.459	-9.889	-9.889	0.000	0.000	0.000
221	A	230	LYS	1	0.864	0.963	31.889	8.886	8.886	0.000	0.000	0.000
222	A	231	LEU	0	0.016	0.002	24.304	-0.052	-0.052	0.000	0.000	0.000
223	A	232	GLY	0	0.017	-0.004	27.203	-0.303	-0.303	0.000	0.000	0.000
224	A	233	THR	0	-0.062	-0.034	28.258	-0.066	-0.066	0.000	0.000	0.000
225	A	234	LYS	1	0.839	0.921	28.256	10.714	10.714	0.000	0.000	0.000
226	A	235	LEU	0	0.005	-0.003	22.378	-0.229	-0.229	0.000	0.000	0.000
227	A	236	ARG	1	0.901	0.960	25.792	10.079	10.079	0.000	0.000	0.000
228	A	237	ASP	-1	-0.895	-0.946	28.106	-9.875	-9.875	0.000	0.000	0.000
229	A	238	PHE	0	-0.003	0.008	21.261	0.055	0.055	0.000	0.000	0.000
230	A	239	VAL	0	-0.004	0.001	23.426	-0.264	-0.264	0.000	0.000	0.000
231	A	240	ILE	0	-0.026	-0.018	25.753	0.063	0.063	0.000	0.000	0.000
232	A	241	ASN	0	-0.086	-0.062	29.087	0.371	0.371	0.000	0.000	0.000
233	A	242	THR	0	-0.027	0.008	22.969	-0.223	-0.223	0.000	0.000	0.000
234	A	243	ASN	0	-0.090	-0.061	25.244	-0.199	-0.199	0.000	0.000	0.000
235	A	244	SER	0	-0.007	0.017	27.949	0.379	0.379	0.000	0.000	0.000
236	A	257	GLU	-1	-0.792	-0.851	12.634	-19.037	-19.037	0.000	0.000	0.000
237	A	258	ARG	1	0.651	0.772	14.528	15.369	15.369	0.000	0.000	0.000
238	A	259	GLY	0	0.055	0.029	15.391	-0.620	-0.620	0.000	0.000	0.000
239	A	260	VAL	0	-0.045	-0.019	16.157	1.063	1.063	0.000	0.000	0.000
240	A	261	LEU	0	0.011	-0.002	19.037	-0.579	-0.579	0.000	0.000	0.000
241	A	262	ILE	0	0.006	0.010	21.645	0.733	0.733	0.000	0.000	0.000
242	A	263	ILE	0	0.004	0.008	24.189	-0.078	-0.078	0.000	0.000	0.000
243	A	264	LEU	0	0.014	-0.009	26.690	0.383	0.383	0.000	0.000	0.000
244	A	265	ASP	-1	-0.765	-0.869	29.736	-9.297	-9.297	0.000	0.000	0.000
245	A	266	ARG	1	0.713	0.784	28.435	10.352	10.352	0.000	0.000	0.000
246	A	267	ASN	0	-0.027	-0.039	33.133	0.169	0.169	0.000	0.000	0.000
247	A	268	ILE	0	-0.032	0.002	29.419	0.183	0.183	0.000	0.000	0.000
248	A	269	ASP	-1	-0.754	-0.875	30.955	-9.660	-9.660	0.000	0.000	0.000
249	A	270	PHE	0	0.078	0.020	32.738	-0.189	-0.189	0.000	0.000	0.000
250	A	271	ALA	0	0.028	0.018	34.531	0.060	0.060	0.000	0.000	0.000
251	A	272	SER	0	-0.002	-0.026	29.276	-0.029	-0.029	0.000	0.000	0.000
252	A	273	MET	0	-0.075	-0.013	30.528	-0.379	-0.379	0.000	0.000	0.000
253	A	274	PHE	0	-0.028	-0.029	32.781	0.156	0.156	0.000	0.000	0.000
254	A	275	SER	0	-0.013	-0.018	31.883	0.188	0.188	0.000	0.000	0.000
255	A	276	HIS	1	0.788	0.876	32.266	8.233	8.233	0.000	0.000	0.000
256	A	277	SER	0	-0.019	-0.031	26.424	-0.092	-0.092	0.000	0.000	0.000
257	A	278	TRP	0	0.053	0.030	28.675	0.019	0.019	0.000	0.000	0.000
258	A	279	ILE	0	-0.051	-0.002	22.049	0.065	0.065	0.000	0.000	0.000
259	A	280	TYR	0	0.001	-0.030	21.711	0.473	0.473	0.000	0.000	0.000
260	A	281	GLN	0	0.060	0.005	18.877	0.207	0.207	0.000	0.000	0.000
261	A	282	CYS	0	-0.070	-0.014	23.196	0.221	0.221	0.000	0.000	0.000
262	A	283	MET	0	0.024	0.024	26.407	0.423	0.423	0.000	0.000	0.000
263	A	284	VAL	0	0.014	0.007	25.625	0.381	0.381	0.000	0.000	0.000
264	A	285	PHE	0	-0.031	-0.015	25.763	0.212	0.212	0.000	0.000	0.000
265	A	286	ASP	-1	-0.833	-0.890	27.688	-8.821	-8.821	0.000	0.000	0.000
266	A	287	ILE	0	-0.030	-0.021	31.030	0.296	0.296	0.000	0.000	0.000
267	A	288	PHE	0	-0.046	-0.035	30.075	0.332	0.332	0.000	0.000	0.000
268	A	289	LYS	1	0.854	0.920	30.599	9.033	9.033	0.000	0.000	0.000
269	A	290	LEU	0	0.004	0.022	22.855	0.074	0.074	0.000	0.000	0.000
270	A	291	SER	0	0.003	-0.009	25.999	-0.292	-0.292	0.000	0.000	0.000
271	A	292	ARG	1	0.817	0.894	24.346	11.781	11.781	0.000	0.000	0.000
272	A	293	ASN	0	0.043	0.021	19.028	0.146	0.146	0.000	0.000	0.000
273	A	294	THR	0	-0.013	-0.010	23.159	0.089	0.089	0.000	0.000	0.000
274	A	295	VAL	0	0.000	-0.006	25.632	0.212	0.212	0.000	0.000	0.000
275	A	296	THR	0	-0.021	-0.024	28.079	0.259	0.259	0.000	0.000	0.000
276	A	297	ILE	0	0.031	0.034	30.318	0.159	0.159	0.000	0.000	0.000
277	A	298	PRO	0	-0.028	-0.003	33.701	0.332	0.332	0.000	0.000	0.000
278	A	314	LEU	0	0.019	-0.004	42.514	0.044	0.044	0.000	0.000	0.000
279	A	315	ALA	0	-0.020	-0.001	41.441	-0.099	-0.099	0.000	0.000	0.000
280	A	316	THR	0	0.027	0.004	36.177	-0.177	-0.177	0.000	0.000	0.000
281	A	317	LYS	1	0.855	0.920	33.765	8.102	8.102	0.000	0.000	0.000
282	A	318	LYS	1	0.885	0.950	30.669	9.312	9.312	0.000	0.000	0.000
283	A	319	TYR	0	0.006	-0.007	27.022	0.201	0.201	0.000	0.000	0.000
284	A	320	ASP	-1	-0.840	-0.898	24.460	-10.759	-10.759	0.000	0.000	0.000
285	A	321	ILE	0	-0.026	0.000	19.427	-0.115	-0.115	0.000	0.000	0.000
286	A	322	GLU	-1	-0.855	-0.946	18.756	-13.730	-13.730	0.000	0.000	0.000
287	A	323	PRO	0	-0.030	-0.021	15.662	-0.590	-0.590	0.000	0.000	0.000
288	A	324	ASN	0	-0.016	-0.004	11.667	-0.483	-0.483	0.000	0.000	0.000
289	A	325	ASP	-1	-0.784	-0.873	14.111	-13.601	-13.601	0.000	0.000	0.000
290	A	326	PHE	0	0.025	-0.007	15.105	-0.187	-0.187	0.000	0.000	0.000
291	A	327	PHE	0	-0.021	0.007	15.962	-0.266	-0.266	0.000	0.000	0.000
292	A	328	TRP	0	0.006	-0.016	16.807	0.246	0.246	0.000	0.000	0.000
293	A	329	MET	0	-0.060	-0.018	10.218	-0.156	-0.156	0.000	0.000	0.000
294	A	330	GLU	-1	-0.920	-0.951	12.572	-20.032	-20.032	0.000	0.000	0.000
295	A	331	ASN	0	-0.030	-0.033	15.088	0.824	0.824	0.000	0.000	0.000
296	A	332	SER	0	-0.034	-0.023	17.004	0.792	0.792	0.000	0.000	0.000
297	A	333	HIS	0	0.005	-0.008	14.635	0.954	0.954	0.000	0.000	0.000
298	A	334	LEU	0	0.045	0.034	18.053	0.324	0.324	0.000	0.000	0.000
299	A	335	PRO	0	-0.016	-0.010	21.043	0.404	0.404	0.000	0.000	0.000
300	A	336	PHE	0	0.026	0.005	24.800	-0.016	-0.016	0.000	0.000	0.000
301	A	337	PRO	0	-0.032	-0.025	27.084	0.026	0.026	0.000	0.000	0.000
302	A	338	GLU	-1	-0.844	-0.918	22.238	-12.046	-12.046	0.000	0.000	0.000
303	A	339	ALA	0	0.032	0.031	22.646	-0.153	-0.153	0.000	0.000	0.000
304	A	340	ALA	0	0.005	-0.001	23.619	-0.033	-0.033	0.000	0.000	0.000
305	A	341	GLU	-1	-0.831	-0.910	26.427	-9.729	-9.729	0.000	0.000	0.000
306	A	342	ASN	0	-0.014	-0.022	20.967	-0.198	-0.198	0.000	0.000	0.000
307	A	343	VAL	0	-0.007	0.014	23.176	-0.212	-0.212	0.000	0.000	0.000
308	A	344	GLU	-1	-0.790	-0.907	24.790	-9.085	-9.085	0.000	0.000	0.000
309	A	345	ALA	0	-0.008	0.004	23.567	0.165	0.165	0.000	0.000	0.000
310	A	346	ALA	0	0.005	0.014	21.644	-0.051	-0.051	0.000	0.000	0.000
311	A	347	LEU	0	0.012	-0.003	23.193	0.023	0.023	0.000	0.000	0.000
312	A	348	ASN	0	0.004	-0.002	26.594	0.460	0.460	0.000	0.000	0.000
313	A	349	THR	0	-0.022	-0.031	22.629	0.031	0.031	0.000	0.000	0.000
314	A	350	TYR	0	-0.017	-0.003	24.136	0.173	0.173	0.000	0.000	0.000
315	A	351	LYS	1	0.836	0.905	25.267	9.355	9.355	0.000	0.000	0.000
316	A	352	GLU	-1	-0.843	-0.912	26.597	-9.131	-9.131	0.000	0.000	0.000
317	A	353	GLU	-1	-0.842	-0.910	21.281	-12.475	-12.475	0.000	0.000	0.000
318	A	354	ALA	0	0.020	0.000	25.642	0.091	0.091	0.000	0.000	0.000
319	A	355	ALA	0	0.007	0.026	28.297	0.263	0.263	0.000	0.000	0.000
320	A	356	GLU	-1	-0.758	-0.847	27.498	-9.084	-9.084	0.000	0.000	0.000
321	A	357	ILE	0	0.014	0.009	24.259	0.116	0.116	0.000	0.000	0.000
322	A	358	THR	0	-0.040	-0.038	28.750	0.244	0.244	0.000	0.000	0.000
323	A	359	ARG	1	0.790	0.870	31.750	9.011	9.011	0.000	0.000	0.000
324	A	360	LYS	1	0.781	0.887	29.086	9.633	9.633	0.000	0.000	0.000
325	A	361	THR	0	-0.017	-0.001	31.520	0.187	0.187	0.000	0.000	0.000
326	A	382	GLU	-1	-0.886	-0.948	29.984	-9.212	-9.212	0.000	0.000	0.000
327	A	383	VAL	0	-0.044	-0.025	30.917	0.084	0.084	0.000	0.000	0.000
328	A	384	VAL	0	0.025	0.013	29.935	-0.282	-0.282	0.000	0.000	0.000
329	A	385	LYS	1	0.877	0.936	29.494	9.716	9.716	0.000	0.000	0.000
330	A	386	LYS	1	0.935	0.955	29.327	8.934	8.934	0.000	0.000	0.000
331	A	387	LEU	0	-0.014	-0.008	26.940	-0.045	-0.045	0.000	0.000	0.000
332	A	388	PRO	0	0.060	0.055	24.105	0.080	0.080	0.000	0.000	0.000
333	A	389	GLU	-1	-0.837	-0.920	19.945	-13.081	-13.081	0.000	0.000	0.000
334	A	390	LEU	0	-0.013	0.005	22.274	-0.082	-0.082	0.000	0.000	0.000
335	A	391	THR	0	-0.016	-0.027	24.442	0.390	0.390	0.000	0.000	0.000
336	A	392	ALA	0	0.043	0.025	21.987	0.180	0.180	0.000	0.000	0.000
337	A	393	LYS	1	0.871	0.940	19.227	13.058	13.058	0.000	0.000	0.000
338	A	394	LYS	1	0.825	0.903	21.936	9.547	9.547	0.000	0.000	0.000
339	A	395	ASN	0	-0.006	0.002	25.221	-0.043	-0.043	0.000	0.000	0.000
340	A	396	THR	0	0.008	0.001	19.820	-0.034	-0.034	0.000	0.000	0.000
341	A	397	ILE	0	0.011	0.002	22.602	0.090	0.090	0.000	0.000	0.000
342	A	398	ASP	-1	-0.783	-0.883	24.427	-9.531	-9.531	0.000	0.000	0.000
343	A	399	THR	0	-0.013	-0.002	24.904	0.429	0.429	0.000	0.000	0.000
344	A	400	HIS	0	0.017	0.005	21.205	0.618	0.618	0.000	0.000	0.000
345	A	401	MET	0	-0.043	0.001	25.876	0.202	0.202	0.000	0.000	0.000
346	A	402	ASN	0	-0.072	-0.041	28.742	0.535	0.535	0.000	0.000	0.000
347	A	403	ILE	0	0.053	0.044	25.942	0.303	0.303	0.000	0.000	0.000
348	A	404	PHE	0	0.026	0.007	24.514	0.289	0.289	0.000	0.000	0.000
349	A	405	ALA	0	-0.048	-0.022	29.868	0.260	0.260	0.000	0.000	0.000
350	A	406	ALA	0	-0.013	-0.004	32.691	0.276	0.276	0.000	0.000	0.000
351	A	407	LEU	0	0.004	-0.006	28.491	0.189	0.189	0.000	0.000	0.000
352	A	408	LEU	0	-0.016	-0.004	32.727	0.176	0.176	0.000	0.000	0.000
353	A	409	SER	0	-0.011	0.007	35.266	0.251	0.251	0.000	0.000	0.000
354	A	410	GLN	0	-0.008	0.006	35.109	0.264	0.264	0.000	0.000	0.000
355	A	411	LEU	0	0.010	0.018	34.776	-0.014	-0.014	0.000	0.000	0.000
356	A	412	GLU	-1	-0.850	-0.958	37.184	-7.367	-7.367	0.000	0.000	0.000
357	A	413	SER	0	-0.113	-0.070	40.248	0.184	0.184	0.000	0.000	0.000
358	A	414	LYS	1	0.802	0.903	36.970	8.129	8.129	0.000	0.000	0.000
359	A	415	SER	0	0.004	0.000	40.775	0.098	0.098	0.000	0.000	0.000
360	A	416	LEU	0	0.019	-0.002	34.400	0.022	0.022	0.000	0.000	0.000
361	A	417	ASP	-1	-0.832	-0.921	36.365	-7.674	-7.674	0.000	0.000	0.000
362	A	418	THR	0	-0.019	-0.010	37.426	-0.050	-0.050	0.000	0.000	0.000
363	A	419	PHE	0	-0.017	-0.020	37.902	0.058	0.058	0.000	0.000	0.000
364	A	420	PHE	0	-0.014	0.004	30.636	-0.123	-0.123	0.000	0.000	0.000
365	A	421	GLU	-1	-0.837	-0.905	36.043	-7.261	-7.261	0.000	0.000	0.000
366	A	422	VAL	0	-0.041	-0.026	38.199	0.055	0.055	0.000	0.000	0.000
367	A	423	GLU	-1	-0.770	-0.841	35.337	-8.366	-8.366	0.000	0.000	0.000
368	A	424	GLN	0	-0.011	-0.003	32.274	-0.339	-0.339	0.000	0.000	0.000
369	A	425	ASP	-1	-0.786	-0.850	35.959	-7.338	-7.338	0.000	0.000	0.000
370	A	426	PRO	0	-0.032	-0.004	37.889	0.204	0.204	0.000	0.000	0.000
371	A	427	GLY	0	0.129	0.070	40.881	-0.024	-0.024	0.000	0.000	0.000
372	A	428	SER	0	-0.032	-0.010	43.931	0.229	0.229	0.000	0.000	0.000
373	A	429	THR	0	0.036	-0.010	46.514	-0.097	-0.097	0.000	0.000	0.000
374	A	430	LYS	1	0.835	0.927	41.937	7.221	7.221	0.000	0.000	0.000
375	A	431	THR	0	0.039	-0.006	41.667	0.029	0.029	0.000	0.000	0.000
376	A	432	ARG	1	0.855	0.933	44.864	6.381	6.381	0.000	0.000	0.000
377	A	433	SER	0	-0.036	-0.039	47.357	0.026	0.026	0.000	0.000	0.000
378	A	434	ARG	1	0.838	0.911	43.757	6.782	6.782	0.000	0.000	0.000
379	A	435	PHE	0	0.033	0.022	43.700	-0.009	-0.009	0.000	0.000	0.000
380	A	436	LEU	0	-0.004	-0.017	46.046	0.033	0.033	0.000	0.000	0.000
381	A	437	ASP	-1	-0.894	-0.942	48.744	-6.184	-6.184	0.000	0.000	0.000
382	A	438	ILE	0	0.088	0.043	44.013	0.074	0.074	0.000	0.000	0.000
383	A	439	LEU	0	-0.051	-0.022	47.358	-0.039	-0.039	0.000	0.000	0.000
384	A	440	LYS	1	0.816	0.903	49.146	5.970	5.970	0.000	0.000	0.000
385	A	441	ASP	-1	-0.836	-0.897	48.031	-6.192	-6.192	0.000	0.000	0.000
386	A	442	GLY	0	-0.029	-0.008	48.773	-0.148	-0.148	0.000	0.000	0.000
387	A	443	LYS	1	0.868	0.925	45.933	6.568	6.568	0.000	0.000	0.000
388	A	444	THR	0	0.071	0.024	47.877	-0.013	-0.013	0.000	0.000	0.000
389	A	445	ASN	0	-0.038	-0.027	42.745	-0.010	-0.010	0.000	0.000	0.000
390	A	446	ASN	0	-0.002	-0.017	42.587	-0.064	-0.064	0.000	0.000	0.000
391	A	447	LEU	0	0.026	0.026	43.532	-0.089	-0.089	0.000	0.000	0.000
392	A	448	GLU	-1	-0.830	-0.909	37.660	-8.100	-8.100	0.000	0.000	0.000
393	A	449	ASP	-1	-0.782	-0.861	37.735	-8.036	-8.036	0.000	0.000	0.000
394	A	450	LYS	1	0.833	0.935	40.161	6.766	6.766	0.000	0.000	0.000
395	A	451	LEU	0	0.002	0.000	43.072	0.005	0.005	0.000	0.000	0.000
396	A	452	ARG	1	0.737	0.822	33.761	8.636	8.636	0.000	0.000	0.000
397	A	453	SER	0	0.021	-0.021	38.776	-0.040	-0.040	0.000	0.000	0.000
398	A	454	PHE	0	-0.047	-0.021	40.299	0.042	0.042	0.000	0.000	0.000
399	A	455	ILE	0	-0.010	0.002	39.338	0.049	0.049	0.000	0.000	0.000
400	A	456	VAL	0	0.027	0.016	36.315	-0.004	-0.004	0.000	0.000	0.000
401	A	457	LEU	0	0.003	0.020	38.911	0.005	0.005	0.000	0.000	0.000
402	A	458	TYR	0	-0.019	-0.007	41.769	0.015	0.015	0.000	0.000	0.000
403	A	459	LEU	0	-0.024	-0.007	38.339	0.053	0.053	0.000	0.000	0.000
404	A	460	THR	0	0.008	-0.030	36.494	-0.031	-0.031	0.000	0.000	0.000
405	A	461	SER	0	-0.032	-0.010	39.510	-0.060	-0.060	0.000	0.000	0.000
406	A	462	THR	0	-0.008	-0.011	40.999	0.104	0.104	0.000	0.000	0.000
407	A	463	THR	0	-0.057	-0.030	42.903	0.170	0.170	0.000	0.000	0.000
408	A	464	GLY	0	-0.020	-0.005	46.634	-0.063	-0.063	0.000	0.000	0.000
409	A	465	LEU	0	0.031	0.037	46.025	-0.003	-0.003	0.000	0.000	0.000
410	A	466	PRO	0	-0.002	-0.006	48.837	0.060	0.060	0.000	0.000	0.000
411	A	467	LYS	1	0.915	0.939	52.279	5.663	5.663	0.000	0.000	0.000
412	A	468	ASP	-1	-0.854	-0.933	54.426	-5.560	-5.560	0.000	0.000	0.000
413	A	469	PHE	0	0.008	0.005	48.857	0.015	0.015	0.000	0.000	0.000
414	A	470	VAL	0	-0.017	-0.002	49.872	-0.029	-0.029	0.000	0.000	0.000
415	A	471	GLN	0	-0.015	0.013	51.922	0.066	0.066	0.000	0.000	0.000
416	A	472	ASN	0	-0.013	-0.018	53.751	-0.042	-0.042	0.000	0.000	0.000
417	A	473	VAL	0	0.037	0.023	47.732	0.016	0.016	0.000	0.000	0.000
418	A	474	GLU	-1	-0.787	-0.878	51.131	-5.953	-5.953	0.000	0.000	0.000
419	A	475	ASN	0	-0.028	-0.004	52.142	0.010	0.010	0.000	0.000	0.000
420	A	476	TYR	0	0.068	0.045	48.110	-0.043	-0.043	0.000	0.000	0.000
421	A	477	PHE	0	0.019	0.007	45.979	-0.027	-0.027	0.000	0.000	0.000
422	A	478	LYS	1	0.804	0.882	51.320	5.720	5.720	0.000	0.000	0.000
423	A	479	GLU	-1	-0.958	-0.981	54.446	-5.493	-5.493	0.000	0.000	0.000
424	A	480	ASN	0	-0.123	-0.071	52.254	0.080	0.080	0.000	0.000	0.000
425	A	481	ASP	-1	-0.970	-0.974	52.658	-5.819	-5.819	0.000	0.000	0.000
426	A	482	TYR	0	0.014	0.010	43.562	-0.137	-0.137	0.000	0.000	0.000
427	A	483	ASP	-1	-0.806	-0.906	47.641	-6.471	-6.471	0.000	0.000	0.000
428	A	484	ILE	0	0.016	-0.001	47.725	-0.133	-0.133	0.000	0.000	0.000
429	A	485	ASN	0	-0.066	-0.040	48.569	0.072	0.072	0.000	0.000	0.000
430	A	486	ALA	0	0.051	0.026	43.698	-0.023	-0.023	0.000	0.000	0.000
431	A	487	LEU	0	0.010	0.006	45.117	-0.091	-0.091	0.000	0.000	0.000
432	A	488	LYS	1	0.889	0.946	47.218	6.113	6.113	0.000	0.000	0.000
433	A	489	TYR	0	0.040	0.021	41.838	-0.013	-0.013	0.000	0.000	0.000
434	A	490	VAL	0	0.024	-0.001	41.964	-0.080	-0.080	0.000	0.000	0.000
435	A	491	TYR	0	-0.052	-0.051	44.034	-0.104	-0.104	0.000	0.000	0.000
436	A	492	LYS	1	0.905	0.960	45.719	6.560	6.560	0.000	0.000	0.000
437	A	493	LEU	0	-0.001	0.006	39.648	-0.039	-0.039	0.000	0.000	0.000
438	A	494	ARG	1	0.866	0.925	41.154	6.867	6.867	0.000	0.000	0.000
439	A	495	GLU	-1	-0.937	-0.960	42.343	-7.027	-7.027	0.000	0.000	0.000
440	A	496	PHE	0	0.046	0.012	38.615	-0.098	-0.098	0.000	0.000	0.000
441	A	497	MET	0	-0.029	0.046	35.017	-0.273	-0.273	0.000	0.000	0.000
442	A	498	GLN	0	-0.041	0.002	38.583	0.128	0.128	0.000	0.000	0.000
443	A	499	LEU	0	0.033	0.015	39.724	-0.105	-0.105	0.000	0.000	0.000
444	A	500	SER	0	-0.028	-0.023	34.379	-0.044	-0.044	0.000	0.000	0.000
445	A	501	ASN	0	-0.020	-0.037	34.357	-0.388	-0.388	0.000	0.000	0.000
446	A	502	MET	0	-0.001	0.015	36.003	0.025	0.025	0.000	0.000	0.000
447	A	503	SER	0	-0.058	-0.005	35.948	-0.044	-0.044	0.000	0.000	0.000
448	A	504	LEU	0	-0.034	-0.009	30.259	-0.108	-0.108	0.000	0.000	0.000
449	A	505	GLN	0	0.010	-0.008	31.924	0.426	0.426	0.000	0.000	0.000
450	A	506	ASN	0	-0.053	-0.015	29.522	-0.180	-0.180	0.000	0.000	0.000
451	A	507	LYN	0	0.007	0.040	25.605	0.422	0.422	0.000	0.000	0.000
452	A	508	SER	0	-0.081	-0.075	27.009	0.066	0.066	0.000	0.000	0.000
453	A	509	LEU	0	-0.028	-0.010	22.280	-0.854	-0.854	0.000	0.000	0.000
454	A	528	TYR	0	-0.048	-0.060	31.835	0.045	0.045	0.000	0.000	0.000
455	A	529	GLY	0	0.090	0.042	35.294	-0.149	-0.149	0.000	0.000	0.000
456	A	530	LEU	0	-0.012	-0.003	36.992	-0.028	-0.028	0.000	0.000	0.000
457	A	531	THR	0	-0.046	-0.059	31.472	0.054	0.054	0.000	0.000	0.000
458	A	532	GLU	-1	-0.821	-0.867	32.032	-8.776	-8.776	0.000	0.000	0.000
459	A	533	GLY	0	0.026	0.022	33.422	0.059	0.059	0.000	0.000	0.000
460	A	534	LYS	1	0.788	0.893	32.345	8.537	8.537	0.000	0.000	0.000
461	A	535	LEU	0	-0.016	0.009	30.126	-0.169	-0.169	0.000	0.000	0.000
462	A	536	GLN	0	-0.085	-0.049	31.823	0.171	0.171	0.000	0.000	0.000
463	A	537	GLY	0	0.015	0.023	29.076	0.013	0.013	0.000	0.000	0.000
464	A	538	GLY	0	0.023	0.014	30.008	0.034	0.034	0.000	0.000	0.000
465	A	539	VAL	0	-0.020	-0.012	32.552	-0.115	-0.115	0.000	0.000	0.000
466	A	540	GLY	0	0.056	0.027	35.002	0.121	0.121	0.000	0.000	0.000
467	A	541	SER	0	-0.035	-0.017	36.852	0.092	0.092	0.000	0.000	0.000
468	A	542	LEU	0	0.050	0.013	36.700	-0.075	-0.075	0.000	0.000	0.000
469	A	543	ILE	0	0.020	0.008	31.334	-0.009	-0.009	0.000	0.000	0.000
470	A	544	SER	0	0.008	0.004	33.725	-0.182	-0.182	0.000	0.000	0.000
471	A	545	GLY	0	0.010	0.021	36.160	0.039	0.039	0.000	0.000	0.000
472	A	546	ILE	0	0.032	0.010	30.755	-0.080	-0.080	0.000	0.000	0.000
473	A	547	LYS	1	0.814	0.875	29.084	9.329	9.329	0.000	0.000	0.000
474	A	548	LYS	1	0.849	0.922	31.667	7.807	7.807	0.000	0.000	0.000
475	A	549	LEU	0	-0.039	-0.004	34.108	0.044	0.044	0.000	0.000	0.000
476	A	550	LEU	0	0.018	0.011	27.397	-0.154	-0.154	0.000	0.000	0.000
477	A	551	PRO	0	-0.027	-0.012	29.641	0.097	0.097	0.000	0.000	0.000
478	A	552	GLU	-1	-0.787	-0.868	27.823	-10.715	-10.715	0.000	0.000	0.000
479	A	553	LYS	1	0.807	0.908	23.415	12.202	12.202	0.000	0.000	0.000
480	A	554	LYS	1	0.900	0.936	25.288	9.160	9.160	0.000	0.000	0.000
481	A	555	THR	0	-0.018	-0.006	23.836	-0.120	-0.120	0.000	0.000	0.000
482	A	556	ILE	0	0.027	0.019	26.058	0.501	0.501	0.000	0.000	0.000
483	A	557	PRO	0	0.032	0.004	27.298	-0.344	-0.344	0.000	0.000	0.000
484	A	558	ILE	0	0.029	0.012	24.511	-0.117	-0.117	0.000	0.000	0.000
485	A	559	THR	0	0.008	-0.021	21.870	-0.354	-0.354	0.000	0.000	0.000
486	A	560	ASN	0	0.031	0.033	24.049	-0.590	-0.590	0.000	0.000	0.000
487	A	561	VAL	0	0.002	0.002	26.625	-0.060	-0.060	0.000	0.000	0.000
488	A	562	VAL	0	-0.029	-0.026	20.377	-0.177	-0.177	0.000	0.000	0.000
489	A	563	ASP	-1	-0.772	-0.849	21.978	-13.467	-13.467	0.000	0.000	0.000
490	A	564	ALA	0	0.002	-0.004	23.014	-0.276	-0.276	0.000	0.000	0.000
491	A	565	ILE	0	-0.069	-0.040	22.450	0.064	0.064	0.000	0.000	0.000
492	A	566	MET	0	-0.040	-0.006	17.549	-0.724	-0.724	0.000	0.000	0.000
493	A	567	ASP	-1	-0.798	-0.884	19.391	-16.504	-16.504	0.000	0.000	0.000
494	A	568	PRO	0	-0.027	-0.022	21.711	0.618	0.618	0.000	0.000	0.000
495	A	569	LEU	0	-0.061	-0.025	22.474	0.581	0.581	0.000	0.000	0.000
496	A	570	ASN	0	-0.054	-0.039	22.418	0.662	0.662	0.000	0.000	0.000
497	A	571	SER	0	-0.035	-0.013	25.124	0.362	0.362	0.000	0.000	0.000
498	A	572	SER	0	0.009	-0.034	26.498	0.467	0.467	0.000	0.000	0.000
499	A	573	GLN	0	-0.025	-0.044	30.116	-0.322	-0.322	0.000	0.000	0.000
500	A	574	LYS	1	0.865	0.937	32.929	8.508	8.508	0.000	0.000	0.000
501	A	575	ASN	0	0.051	0.016	28.395	0.360	0.360	0.000	0.000	0.000
502	A	576	LEU	0	-0.002	0.026	27.549	-0.121	-0.121	0.000	0.000	0.000
503	A	577	GLU	-1	-0.896	-0.935	30.757	-8.686	-8.686	0.000	0.000	0.000
504	A	578	THR	0	-0.036	-0.015	32.275	0.044	0.044	0.000	0.000	0.000
505	A	579	THR	0	-0.003	-0.004	28.310	-0.035	-0.035	0.000	0.000	0.000
506	A	580	ASP	-1	-0.827	-0.889	30.456	-10.401	-10.401	0.000	0.000	0.000
507	A	581	SER	0	-0.122	-0.068	32.282	0.153	0.153	0.000	0.000	0.000
508	A	582	TYR	0	0.021	0.009	29.223	0.034	0.034	0.000	0.000	0.000
509	A	583	LEU	0	-0.004	0.017	30.798	-0.057	-0.057	0.000	0.000	0.000
510	A	584	TYR	0	0.003	-0.001	25.445	-0.297	-0.297	0.000	0.000	0.000
511	A	585	ILE	0	-0.021	-0.012	27.387	0.428	0.428	0.000	0.000	0.000
512	A	586	ASP	-1	-0.749	-0.835	24.333	-13.772	-13.772	0.000	0.000	0.000
513	A	587	PRO	0	0.014	0.001	23.725	0.412	0.412	0.000	0.000	0.000
514	A	588	LYS	1	0.955	0.982	18.837	15.943	15.943	0.000	0.000	0.000
515	A	589	ILE	0	-0.033	0.000	25.646	0.328	0.328	0.000	0.000	0.000
516	A	590	THR	0	0.033	0.015	29.098	0.043	0.043	0.000	0.000	0.000
517	A	591	ARG	1	0.870	0.919	32.365	8.509	8.509	0.000	0.000	0.000
518	A	592	GLY	0	0.007	0.007	31.869	0.076	0.076	0.000	0.000	0.000
519	A	593	SER	0	0.016	0.002	32.893	0.051	0.051	0.000	0.000	0.000
520	A	594	HIS	0	0.075	0.044	36.159	-0.008	-0.008	0.000	0.000	0.000
521	A	595	THR	0	-0.018	-0.004	36.935	-0.034	-0.034	0.000	0.000	0.000
522	A	596	ARG	1	0.846	0.887	31.538	9.415	9.415	0.000	0.000	0.000
523	A	597	LYS	1	0.914	0.956	32.288	9.393	9.393	0.000	0.000	0.000
524	A	598	PRO	0	0.024	0.024	30.101	-0.257	-0.257	0.000	0.000	0.000
525	A	599	LYS	1	0.878	0.948	25.792	12.172	12.172	0.000	0.000	0.000
526	A	600	ARG	1	0.887	0.925	26.271	9.946	9.946	0.000	0.000	0.000
527	A	601	GLN	0	-0.008	-0.007	21.348	0.766	0.766	0.000	0.000	0.000
528	A	602	SER	0	0.037	0.006	17.818	0.544	0.544	0.000	0.000	0.000
529	A	603	TYR	0	-0.027	-0.030	16.583	0.467	0.467	0.000	0.000	0.000
530	A	604	ASN	0	0.014	0.000	11.300	-0.279	-0.279	0.000	0.000	0.000
531	A	605	LYS	1	0.932	0.982	10.233	26.651	26.651	0.000	0.000	0.000
532	A	606	SER	0	0.005	-0.018	13.539	1.612	1.612	0.000	0.000	0.000
533	A	607	LEU	0	-0.016	0.009	16.630	-0.608	-0.608	0.000	0.000	0.000
534	A	608	VAL	0	-0.003	-0.008	18.899	0.803	0.803	0.000	0.000	0.000
535	A	609	PHE	0	0.009	0.004	22.094	0.066	0.066	0.000	0.000	0.000
536	A	610	VAL	0	0.017	0.014	24.997	0.387	0.387	0.000	0.000	0.000
537	A	611	VAL	0	0.010	0.004	28.297	0.091	0.091	0.000	0.000	0.000
538	A	612	GLY	0	0.006	-0.005	31.239	0.288	0.288	0.000	0.000	0.000
539	A	613	GLY	0	0.037	0.026	30.541	0.310	0.310	0.000	0.000	0.000
540	A	614	GLY	0	0.022	0.014	26.851	-0.086	-0.086	0.000	0.000	0.000
541	A	615	ASN	0	0.026	-0.008	26.380	0.019	0.019	0.000	0.000	0.000
542	A	616	TYR	0	0.010	-0.027	20.734	-0.218	-0.218	0.000	0.000	0.000
543	A	617	LEU	0	-0.046	-0.025	23.166	-0.448	-0.448	0.000	0.000	0.000
544	A	618	GLU	-1	-0.751	-0.823	24.340	-11.491	-11.491	0.000	0.000	0.000
545	A	619	TYR	0	0.003	0.007	15.722	-0.601	-0.601	0.000	0.000	0.000
546	A	620	GLN	0	-0.002	-0.011	19.320	-1.017	-1.017	0.000	0.000	0.000
547	A	621	ASN	0	-0.004	0.005	19.466	-0.285	-0.285	0.000	0.000	0.000
548	A	622	LEU	0	0.016	0.003	19.041	-0.249	-0.249	0.000	0.000	0.000
549	A	623	GLN	0	0.000	0.006	14.023	-1.902	-1.902	0.000	0.000	0.000
550	A	624	GLU	-1	-0.756	-0.846	15.468	-13.451	-13.451	0.000	0.000	0.000
551	A	625	TRP	0	0.001	0.000	17.017	-0.599	-0.599	0.000	0.000	0.000
552	A	626	ALA	0	-0.008	-0.010	13.538	-0.337	-0.337	0.000	0.000	0.000
553	A	627	HIS	0	-0.053	-0.034	10.415	-1.649	-1.649	0.000	0.000	0.000
554	A	628	SER	0	-0.027	-0.026	13.015	0.302	0.302	0.000	0.000	0.000
555	A	629	GLN	0	0.006	0.028	14.241	0.376	0.376	0.000	0.000	0.000
556	A	630	LEU	0	0.002	-0.012	13.388	-1.478	-1.478	0.000	0.000	0.000
557	A	631	HIS	0	-0.036	-0.032	15.092	-0.050	-0.050	0.000	0.000	0.000
558	A	632	ASN	0	-0.032	-0.015	14.187	-0.923	-0.923	0.000	0.000	0.000
559	A	633	PRO	0	0.028	0.028	9.877	0.610	0.610	0.000	0.000	0.000
560	A	634	LYS	1	0.757	0.875	11.988	17.941	17.941	0.000	0.000	0.000
561	A	635	LYS	1	0.838	0.921	7.748	35.951	35.951	0.000	0.000	0.000
562	A	636	VAL	0	-0.008	-0.007	12.787	1.042	1.042	0.000	0.000	0.000
563	A	637	MET	0	-0.012	0.017	14.182	-0.179	-0.179	0.000	0.000	0.000
564	A	638	TYR	0	0.014	-0.025	16.802	0.872	0.872	0.000	0.000	0.000
565	A	639	GLY	0	0.087	0.026	20.085	-0.324	-0.324	0.000	0.000	0.000
566	A	640	SER	0	-0.053	-0.034	22.748	0.502	0.502	0.000	0.000	0.000
567	A	641	THR	0	-0.009	-0.016	26.419	-0.230	-0.230	0.000	0.000	0.000
568	A	642	ALA	0	0.023	0.012	28.067	0.028	0.028	0.000	0.000	0.000
569	A	643	ILE	0	-0.017	-0.004	23.883	0.021	0.021	0.000	0.000	0.000
570	A	644	THR	0	-0.019	-0.007	27.326	0.027	0.027	0.000	0.000	0.000
571	A	645	THR	0	0.031	-0.004	30.638	-0.151	-0.151	0.000	0.000	0.000
572	A	646	PRO	0	0.012	0.002	31.007	0.260	0.260	0.000	0.000	0.000
573	A	647	ALA	0	0.029	0.026	34.140	0.200	0.200	0.000	0.000	0.000
574	A	648	GLU	-1	-0.801	-0.867	32.698	-9.136	-9.136	0.000	0.000	0.000
575	A	649	PHE	0	0.033	0.002	34.209	0.159	0.159	0.000	0.000	0.000
576	A	650	LEU	0	0.004	0.009	36.282	0.192	0.192	0.000	0.000	0.000
577	A	651	ASN	0	0.017	0.001	39.258	0.113	0.113	0.000	0.000	0.000
578	A	652	GLU	-1	-0.881	-0.929	35.663	-8.575	-8.575	0.000	0.000	0.000
579	A	653	ILE	0	0.008	0.008	39.047	0.198	0.198	0.000	0.000	0.000
580	A	654	SER	0	-0.051	-0.028	41.825	0.213	0.213	0.000	0.000	0.000
581	A	655	ARG	1	0.849	0.907	39.213	7.885	7.885	0.000	0.000	0.000
582	A	656	LEU	0	0.016	0.022	41.323	0.150	0.150	0.000	0.000	0.000
583	A	657	GLY	0	-0.043	-0.019	45.385	0.129	0.129	0.000	0.000	0.000
584	A	658	ALA	0	-0.035	-0.012	47.789	0.150	0.150	0.000	0.000	0.000
585	A	659	SER	0	-0.001	-0.016	47.827	0.194	0.194	0.000	0.000	0.000
586	A	660	ASN	0	-0.034	-0.020	48.413	0.070	0.070	0.000	0.000	0.000
587	A	661	SER	0	-0.112	-0.065	50.431	0.078	0.078	0.000	0.000	0.000
588	A	662	SER	0	-0.001	0.017	53.549	0.135	0.135	0.000	0.000	0.000

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