FMO DATABASE

FMODB ID: 3NV4L

Calculation Name: 6WKP-ABCD-Xray118

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

ligand 3-letter code: MES

PDB ID: 6WKP

Chain ID: ABCD

ChEMBL ID:

UniProt ID: P0DTC9

Base Structure: X-ray

Registration Date: 2020-05-12

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	504
LigandCharge	MES=0
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8461521.101119
FMO2-HF: Nuclear repulsion	8281205.519477
FMO2-HF: Total energy	-180315.581642
FMO2-MP2: Total energy	-180853.405781

3D Structure

Snapshot

Ligand structure

MES

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.
-141.415	-136.824	55.379	-22.108	-37.861	-0.033

Interactive mode: IFIE and PIEDA for fragment #466(B:201:MES )

Summations of interaction energy for fragment #466(B:201:MES )

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.
-141.415	-136.824	55.379	-22.108	-37.861	0.033

Interaction energy analysis for fragmet #466(B:201:MES )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.056

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].
1	A	50	ALA	1	0.777	0.881	7.815	-13.520	-13.520	0.000	0.000	0.000	0.000
2	A	51	SER	0	0.086	0.018	5.909	-1.071	-1.071	0.000	0.000	0.000	0.000
3	A	52	TRP	0	0.021	-0.013	7.959	0.714	0.714	0.000	0.000	0.000	0.000
4	A	53	PHE	0	0.023	0.015	6.582	0.232	0.232	0.000	0.000	0.000	0.000
5	A	54	THR	0	-0.001	0.009	2.214	4.049	6.800	1.915	-1.782	-2.884	0.007
6	A	55	ALA	0	-0.032	-0.014	1.748	-7.309	-16.814	19.557	-5.160	-4.891	0.037
7	A	56	LEU	0	0.015	0.021	3.285	-15.860	-14.465	0.086	-0.421	-1.060	-0.004
8	A	57	THR	0	-0.056	-0.046	2.440	-2.031	-0.332	0.683	-0.851	-1.531	-0.011
9	A	58	GLN	0	0.012	0.027	4.752	1.254	1.366	-0.001	-0.013	-0.097	0.000
10	A	59	HIS	0	-0.031	-0.008	5.719	1.291	1.291	0.000	0.000	0.000	0.000
11	A	60	GLY	0	0.050	0.018	10.161	0.527	0.527	0.000	0.000	0.000	0.000
12	A	61	LYS	1	0.945	0.951	13.498	1.260	1.260	0.000	0.000	0.000	0.000
13	A	62	GLU	-1	-0.846	-0.912	14.968	-1.137	-1.137	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.803	-0.905	14.030	-0.464	-0.464	0.000	0.000	0.000	0.000
15	A	64	LEU	0	-0.023	0.004	10.033	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	65	LYS	1	0.878	0.928	13.669	1.324	1.324	0.000	0.000	0.000	0.000
17	A	66	PHE	0	0.048	0.019	12.146	-0.282	-0.282	0.000	0.000	0.000	0.000
18	A	67	PRO	0	0.026	0.013	17.940	0.167	0.167	0.000	0.000	0.000	0.000
19	A	68	ARG	1	0.983	0.986	20.972	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	69	GLY	0	0.027	0.025	22.193	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	70	GLN	0	0.014	0.008	18.292	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	71	GLY	0	0.104	0.027	15.246	0.076	0.076	0.000	0.000	0.000	0.000
23	A	72	VAL	0	-0.072	-0.011	13.734	0.353	0.353	0.000	0.000	0.000	0.000
24	A	73	PRO	0	-0.021	-0.003	10.201	-0.446	-0.446	0.000	0.000	0.000	0.000
25	A	74	ILE	0	-0.006	-0.010	12.769	0.250	0.250	0.000	0.000	0.000	0.000
26	A	75	ASN	0	-0.019	-0.032	13.598	0.244	0.244	0.000	0.000	0.000	0.000
27	A	76	THR	0	0.041	0.024	15.716	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	77	ASN	0	-0.052	-0.004	17.387	-0.251	-0.251	0.000	0.000	0.000	0.000
29	A	78	SER	0	-0.066	-0.040	17.631	0.301	0.301	0.000	0.000	0.000	0.000
30	A	79	SER	0	0.016	-0.002	19.704	-0.217	-0.217	0.000	0.000	0.000	0.000
31	A	80	PRO	0	0.098	0.031	21.592	0.109	0.109	0.000	0.000	0.000	0.000
32	A	81	ASP	-1	-0.823	-0.904	23.204	1.003	1.003	0.000	0.000	0.000	0.000
33	A	82	ASP	-1	-0.743	-0.880	19.441	1.825	1.825	0.000	0.000	0.000	0.000
34	A	83	GLN	0	-0.023	-0.005	16.871	0.191	0.191	0.000	0.000	0.000	0.000
35	A	84	ILE	0	0.027	-0.003	18.125	-0.219	-0.219	0.000	0.000	0.000	0.000
36	A	85	GLY	0	-0.019	-0.011	15.445	0.314	0.314	0.000	0.000	0.000	0.000
37	A	86	TYR	0	-0.011	-0.014	13.280	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	87	TYR	0	-0.009	-0.014	8.842	0.885	0.885	0.000	0.000	0.000	0.000
39	A	88	ARG	1	0.885	0.930	9.980	-5.367	-5.367	0.000	0.000	0.000	0.000
40	A	89	ARG	1	0.809	0.924	9.191	0.532	0.532	0.000	0.000	0.000	0.000
41	A	90	ALA	0	-0.056	-0.027	8.532	-0.574	-0.574	0.000	0.000	0.000	0.000
42	A	106	PRO	0	0.045	0.032	8.651	0.195	0.195	0.000	0.000	0.000	0.000
43	A	107	ARG	1	0.830	0.909	2.334	3.377	6.028	0.514	-0.872	-2.293	0.000
44	A	108	TRP	0	0.024	0.005	6.093	2.566	2.566	0.000	0.000	0.000	0.000
45	A	109	TYR	0	-0.047	-0.045	1.899	-17.444	-18.904	9.652	-3.425	-4.768	0.040
46	A	110	PHE	0	0.064	0.031	6.468	-2.360	-2.360	0.000	0.000	0.000	0.000
47	A	111	TYR	0	-0.049	-0.017	8.427	2.607	2.607	0.000	0.000	0.000	0.000
48	A	112	TYR	0	0.067	0.047	11.788	-0.583	-0.583	0.000	0.000	0.000	0.000
49	A	113	LEU	0	0.041	0.027	15.045	0.212	0.212	0.000	0.000	0.000	0.000
50	A	114	GLY	0	0.048	0.035	18.133	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	115	THR	0	-0.047	-0.004	14.994	0.336	0.336	0.000	0.000	0.000	0.000
52	A	116	GLY	0	0.053	0.017	13.309	0.199	0.199	0.000	0.000	0.000	0.000
53	A	117	PRO	0	-0.053	-0.035	12.028	-0.429	-0.429	0.000	0.000	0.000	0.000
54	A	118	GLU	-1	-0.785	-0.874	15.009	2.638	2.638	0.000	0.000	0.000	0.000
55	A	119	ALA	0	-0.010	0.015	16.969	-0.159	-0.159	0.000	0.000	0.000	0.000
56	A	120	GLY	0	0.024	-0.002	18.855	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	121	LEU	0	-0.030	-0.010	18.821	-0.224	-0.224	0.000	0.000	0.000	0.000
58	A	122	PRO	0	0.036	0.027	21.256	0.086	0.086	0.000	0.000	0.000	0.000
59	A	123	TYR	0	0.029	-0.004	19.812	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	124	GLY	0	-0.003	0.007	21.685	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	125	ALA	0	0.013	0.023	21.903	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	126	ASN	0	-0.013	-0.004	21.584	0.066	0.066	0.000	0.000	0.000	0.000
63	A	127	LYS	1	0.830	0.919	18.263	-2.454	-2.454	0.000	0.000	0.000	0.000
64	A	128	ASP	-1	-0.771	-0.907	18.813	1.108	1.108	0.000	0.000	0.000	0.000
65	A	129	GLY	0	-0.016	0.002	15.493	0.251	0.251	0.000	0.000	0.000	0.000
66	A	130	ILE	0	-0.066	-0.039	14.222	0.680	0.680	0.000	0.000	0.000	0.000
67	A	131	ILE	0	-0.032	0.015	13.587	-0.333	-0.333	0.000	0.000	0.000	0.000
68	A	132	TRP	0	-0.004	-0.030	15.673	0.487	0.487	0.000	0.000	0.000	0.000
69	A	133	VAL	0	-0.046	-0.004	14.641	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	134	ALA	0	0.006	-0.024	17.773	0.262	0.262	0.000	0.000	0.000	0.000
71	A	135	THR	0	-0.010	0.000	19.602	-0.156	-0.156	0.000	0.000	0.000	0.000
72	A	136	GLU	-1	-0.928	-0.971	21.613	0.439	0.439	0.000	0.000	0.000	0.000
73	A	137	GLY	0	0.027	0.020	25.402	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	138	ALA	0	-0.054	0.000	22.455	0.058	0.058	0.000	0.000	0.000	0.000
75	A	139	LEU	0	0.005	0.002	24.428	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	140	ASN	0	0.011	0.005	23.931	0.268	0.268	0.000	0.000	0.000	0.000
77	A	141	THR	0	0.016	0.007	23.911	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	142	PRO	0	0.047	0.031	21.616	0.090	0.090	0.000	0.000	0.000	0.000
79	A	143	LYS	1	0.760	0.879	18.410	-1.759	-1.759	0.000	0.000	0.000	0.000
80	A	144	ASP	-1	-0.809	-0.924	18.923	2.660	2.660	0.000	0.000	0.000	0.000
81	A	145	HIS	0	-0.162	-0.058	20.277	0.218	0.218	0.000	0.000	0.000	0.000
82	A	146	ILE	0	-0.003	0.013	15.139	0.012	0.012	0.000	0.000	0.000	0.000
83	A	147	GLY	0	0.051	0.037	16.489	0.301	0.301	0.000	0.000	0.000	0.000
84	A	148	THR	0	-0.038	-0.021	12.177	0.250	0.250	0.000	0.000	0.000	0.000
85	A	149	ARG	1	0.914	0.991	4.927	-16.408	-16.386	-0.001	-0.001	-0.020	0.000
86	A	150	ASN	0	-0.064	-0.019	10.898	0.515	0.515	0.000	0.000	0.000	0.000
87	A	151	PRO	0	-0.016	-0.014	8.399	1.297	1.297	0.000	0.000	0.000	0.000
88	A	152	ALA	0	0.057	-0.013	8.597	-1.065	-1.065	0.000	0.000	0.000	0.000
89	A	153	ASN	0	-0.002	-0.016	8.545	0.885	0.885	0.000	0.000	0.000	0.000
90	A	154	ASN	0	0.026	0.003	9.468	0.413	0.413	0.000	0.000	0.000	0.000
91	A	155	ALA	0	0.001	-0.005	9.675	-0.439	-0.439	0.000	0.000	0.000	0.000
92	A	156	ALA	0	-0.033	-0.009	4.886	1.525	1.645	-0.001	-0.004	-0.115	0.000
93	A	157	ILE	0	0.023	0.012	6.840	-2.478	-2.478	0.000	0.000	0.000	0.000
94	A	158	VAL	0	0.019	0.008	6.192	2.089	2.089	0.000	0.000	0.000	0.000
95	A	159	LEU	0	-0.020	-0.005	6.168	1.077	1.077	0.000	0.000	0.000	0.000
96	A	160	GLN	0	0.042	0.027	8.011	-1.575	-1.575	0.000	0.000	0.000	0.000
97	A	161	LEU	0	0.018	0.016	11.040	0.798	0.798	0.000	0.000	0.000	0.000
98	A	162	PRO	0	0.018	0.008	13.574	-0.302	-0.302	0.000	0.000	0.000	0.000
99	A	163	GLN	0	0.022	0.006	15.455	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	164	GLY	0	0.047	0.030	17.725	0.194	0.194	0.000	0.000	0.000	0.000
101	A	165	THR	0	-0.074	-0.038	15.280	0.286	0.286	0.000	0.000	0.000	0.000
102	A	166	THR	0	-0.028	-0.024	16.355	-0.307	-0.307	0.000	0.000	0.000	0.000
103	A	167	LEU	0	-0.007	0.004	11.198	0.260	0.260	0.000	0.000	0.000	0.000
104	A	168	PRO	0	-0.048	-0.018	13.126	0.004	0.004	0.000	0.000	0.000	0.000
105	A	169	LYS	1	0.971	0.976	13.718	1.523	1.523	0.000	0.000	0.000	0.000
106	A	170	GLY	0	0.030	0.023	11.716	0.169	0.169	0.000	0.000	0.000	0.000
107	A	171	PHE	0	-0.011	-0.009	8.348	-0.836	-0.836	0.000	0.000	0.000	0.000
108	A	172	TYR	0	0.008	-0.003	7.052	0.993	0.993	0.000	0.000	0.000	0.000
109	A	173	ALA	-1	-0.815	-0.882	7.319	-7.982	-7.982	0.000	0.000	0.000	0.000
110	B	48	ASN	1	0.879	0.930	13.953	1.251	1.251	0.000	0.000	0.000	0.000
111	B	49	THR	0	0.041	0.038	12.607	0.202	0.202	0.000	0.000	0.000	0.000
112	B	50	ALA	0	0.026	0.003	11.063	0.222	0.222	0.000	0.000	0.000	0.000
113	B	51	SER	0	-0.037	-0.022	8.289	-0.691	-0.691	0.000	0.000	0.000	0.000
114	B	52	TRP	0	0.078	0.026	2.396	-14.503	-10.519	8.337	-3.171	-9.149	-0.034
115	B	53	PHE	0	0.015	0.029	4.907	0.834	0.834	0.000	0.000	0.000	0.000
116	B	54	THR	0	-0.003	-0.001	7.772	1.132	1.132	0.000	0.000	0.000	0.000
117	B	55	ALA	0	-0.034	-0.015	11.414	-0.452	-0.452	0.000	0.000	0.000	0.000
118	B	56	LEU	0	0.057	0.048	14.153	0.187	0.187	0.000	0.000	0.000	0.000
119	B	57	THR	0	-0.034	-0.044	16.425	0.127	0.127	0.000	0.000	0.000	0.000
120	B	58	GLN	0	0.009	0.029	19.816	-0.084	-0.084	0.000	0.000	0.000	0.000
121	B	59	HIS	1	0.816	0.892	21.919	0.848	0.848	0.000	0.000	0.000	0.000
122	B	60	GLY	0	0.009	0.016	25.747	0.079	0.079	0.000	0.000	0.000	0.000
123	B	61	LYS	1	0.944	0.950	27.427	0.595	0.595	0.000	0.000	0.000	0.000
124	B	62	GLU	-1	-0.889	-0.935	27.030	-1.029	-1.029	0.000	0.000	0.000	0.000
125	B	63	ASP	-1	-0.801	-0.912	24.140	-1.105	-1.105	0.000	0.000	0.000	0.000
126	B	64	LEU	0	-0.032	-0.008	16.965	-0.012	-0.012	0.000	0.000	0.000	0.000
127	B	65	LYS	1	0.891	0.931	21.085	1.248	1.248	0.000	0.000	0.000	0.000
128	B	66	PHE	0	0.059	0.031	16.597	-0.042	-0.042	0.000	0.000	0.000	0.000
129	B	67	PRO	0	0.015	0.017	20.921	0.051	0.051	0.000	0.000	0.000	0.000
130	B	68	ARG	1	0.987	0.977	21.000	1.658	1.658	0.000	0.000	0.000	0.000
131	B	69	GLY	0	0.041	0.027	18.465	0.123	0.123	0.000	0.000	0.000	0.000
132	B	70	GLN	0	0.007	0.011	17.277	-0.186	-0.186	0.000	0.000	0.000	0.000
133	B	71	GLY	0	0.063	0.008	15.645	0.042	0.042	0.000	0.000	0.000	0.000
134	B	72	VAL	0	-0.048	-0.001	9.899	-0.107	-0.107	0.000	0.000	0.000	0.000
135	B	73	PRO	0	-0.049	-0.019	8.215	0.270	0.270	0.000	0.000	0.000	0.000
136	B	74	ILE	0	0.016	0.007	8.456	-1.146	-1.146	0.000	0.000	0.000	0.000
137	B	75	ASN	0	-0.041	-0.051	2.217	-7.951	-7.005	3.459	-1.735	-2.670	-0.017
138	B	76	THR	0	-0.028	-0.022	5.453	-1.217	-1.217	0.000	0.000	0.000	0.000
139	B	77	ASN	0	-0.023	0.004	3.228	2.193	2.683	0.031	-0.107	-0.413	-0.001
140	B	78	SER	0	-0.062	-0.052	2.738	-11.857	-9.548	0.378	-1.237	-1.450	-0.015
141	B	79	SER	0	0.064	0.049	4.594	2.788	2.859	-0.001	-0.015	-0.056	0.000
142	B	80	PRO	0	0.088	0.030	8.251	-0.559	-0.559	0.000	0.000	0.000	0.000
143	B	81	ASP	-1	-0.796	-0.873	10.920	-4.297	-4.297	0.000	0.000	0.000	0.000
144	B	82	ASP	-1	-0.773	-0.895	6.641	-10.495	-10.495	0.000	0.000	0.000	0.000
145	B	83	GLN	0	-0.105	-0.041	6.547	0.062	0.062	0.000	0.000	0.000	0.000
146	B	84	ILE	0	0.031	-0.006	10.400	0.967	0.967	0.000	0.000	0.000	0.000
147	B	85	GLY	0	-0.023	-0.019	11.116	-0.723	-0.723	0.000	0.000	0.000	0.000
148	B	86	TYR	0	-0.029	-0.024	12.216	0.670	0.670	0.000	0.000	0.000	0.000
149	B	87	TYR	0	-0.002	-0.026	12.646	-0.368	-0.368	0.000	0.000	0.000	0.000
150	B	88	ARG	1	0.848	0.910	14.650	1.742	1.742	0.000	0.000	0.000	0.000
151	B	89	ARG	1	0.820	0.919	16.433	1.072	1.072	0.000	0.000	0.000	0.000
152	B	90	ALA	0	-0.087	-0.049	18.007	0.090	0.090	0.000	0.000	0.000	0.000
153	B	91	THR	0	0.138	0.049	19.909	-0.017	-0.017	0.000	0.000	0.000	0.000
154	B	92	ARG	1	0.900	0.968	20.703	0.413	0.413	0.000	0.000	0.000	0.000
155	B	102	LYS	1	0.914	0.933	30.941	0.251	0.251	0.000	0.000	0.000	0.000
156	B	103	ASP	-1	-0.893	-0.926	28.724	-0.361	-0.361	0.000	0.000	0.000	0.000
157	B	104	LEU	0	-0.066	-0.027	25.342	0.011	0.011	0.000	0.000	0.000	0.000
158	B	105	SER	0	0.013	0.004	24.026	-0.031	-0.031	0.000	0.000	0.000	0.000
159	B	106	PRO	0	-0.008	0.010	22.605	0.004	0.004	0.000	0.000	0.000	0.000
160	B	107	ARG	1	0.873	0.950	17.577	0.379	0.379	0.000	0.000	0.000	0.000
161	B	108	TRP	0	0.014	-0.013	16.563	-0.054	-0.054	0.000	0.000	0.000	0.000
162	B	109	TYR	0	-0.012	-0.010	11.945	-0.041	-0.041	0.000	0.000	0.000	0.000
163	B	110	PHE	0	0.078	0.060	7.347	0.232	0.232	0.000	0.000	0.000	0.000
164	B	111	TYR	0	-0.036	0.009	8.659	-0.310	-0.310	0.000	0.000	0.000	0.000
165	B	112	TYR	0	0.120	0.074	3.895	-1.238	-1.036	0.000	-0.014	-0.189	0.000
166	B	113	LEU	0	0.055	0.044	9.021	0.685	0.685	0.000	0.000	0.000	0.000
167	B	114	GLY	0	0.049	0.044	11.382	-0.371	-0.371	0.000	0.000	0.000	0.000
168	B	115	THR	0	-0.042	-0.018	7.699	-0.122	-0.122	0.000	0.000	0.000	0.000
169	B	116	GLY	0	0.030	0.011	10.792	0.201	0.201	0.000	0.000	0.000	0.000
170	B	117	PRO	0	-0.062	-0.050	11.932	0.262	0.262	0.000	0.000	0.000	0.000
171	B	118	GLU	-1	-0.773	-0.869	15.012	-1.208	-1.208	0.000	0.000	0.000	0.000
172	B	119	ALA	0	-0.015	0.013	13.571	-0.148	-0.148	0.000	0.000	0.000	0.000
173	B	120	GLY	0	0.045	0.018	15.003	-0.044	-0.044	0.000	0.000	0.000	0.000
174	B	121	LEU	0	-0.058	-0.018	18.080	0.132	0.132	0.000	0.000	0.000	0.000
175	B	122	PRO	0	0.045	0.018	18.056	-0.241	-0.241	0.000	0.000	0.000	0.000
176	B	123	TYR	0	0.051	0.019	16.558	0.114	0.114	0.000	0.000	0.000	0.000
177	B	124	GLY	0	0.014	0.010	19.074	0.174	0.174	0.000	0.000	0.000	0.000
178	B	125	ALA	0	-0.034	0.004	21.300	0.172	0.172	0.000	0.000	0.000	0.000
179	B	126	ASN	0	0.018	0.009	22.307	-0.094	-0.094	0.000	0.000	0.000	0.000
180	B	127	LYS	1	0.938	0.937	21.328	1.368	1.368	0.000	0.000	0.000	0.000
181	B	128	ASP	-1	-0.884	-0.925	23.156	-1.051	-1.051	0.000	0.000	0.000	0.000
182	B	129	GLY	0	-0.013	-0.008	21.938	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	130	ILE	0	-0.047	-0.025	17.557	-0.166	-0.166	0.000	0.000	0.000	0.000
184	B	131	ILE	0	-0.025	0.019	17.570	0.087	0.087	0.000	0.000	0.000	0.000
185	B	132	TRP	0	-0.010	-0.022	15.324	-0.434	-0.434	0.000	0.000	0.000	0.000
186	B	133	VAL	0	-0.060	-0.017	13.426	0.161	0.161	0.000	0.000	0.000	0.000
187	B	134	ALA	0	0.022	-0.018	14.602	-0.292	-0.292	0.000	0.000	0.000	0.000
188	B	135	THR	0	-0.027	-0.005	12.699	0.411	0.411	0.000	0.000	0.000	0.000
189	B	136	GLU	-1	-0.925	-0.969	15.245	-2.461	-2.461	0.000	0.000	0.000	0.000
190	B	137	GLY	0	0.039	0.032	16.191	-0.183	-0.183	0.000	0.000	0.000	0.000
191	B	138	ALA	0	-0.027	0.010	13.309	-0.267	-0.267	0.000	0.000	0.000	0.000
192	B	139	LEU	0	0.013	0.013	13.917	0.431	0.431	0.000	0.000	0.000	0.000
193	B	140	ASN	0	-0.018	-0.018	14.693	-0.521	-0.521	0.000	0.000	0.000	0.000
194	B	141	THR	0	0.011	0.003	14.202	0.147	0.147	0.000	0.000	0.000	0.000
195	B	142	PRO	0	0.017	0.012	13.156	-0.437	-0.437	0.000	0.000	0.000	0.000
196	B	143	LYS	1	0.807	0.905	8.038	5.153	5.153	0.000	0.000	0.000	0.000
197	B	144	ASP	-1	-0.857	-0.945	8.252	-4.185	-4.185	0.000	0.000	0.000	0.000
198	B	145	HIS	0	-0.059	-0.017	6.962	1.010	1.010	0.000	0.000	0.000	0.000
199	B	146	ILE	0	-0.080	-0.029	2.497	-3.271	-2.304	0.553	-0.339	-1.181	-0.001
200	B	147	GLY	0	0.061	0.027	4.162	-1.255	-1.040	0.000	-0.054	-0.162	0.000
201	B	148	THR	0	-0.032	-0.019	5.362	-2.033	-2.033	0.000	0.000	0.000	0.000
202	B	149	ARG	1	0.808	0.906	5.285	-1.944	-1.944	0.000	0.000	0.000	0.000
203	B	150	ASN	0	0.072	0.032	6.686	-0.433	-0.433	0.000	0.000	0.000	0.000
204	B	151	PRO	0	-0.038	-0.039	8.329	2.274	2.274	0.000	0.000	0.000	0.000
205	B	152	ALA	0	-0.005	0.010	10.175	0.593	0.593	0.000	0.000	0.000	0.000
206	B	153	ASN	0	-0.079	-0.035	6.713	-0.849	-0.849	0.000	0.000	0.000	0.000
207	B	154	ASN	0	0.008	0.000	2.013	-12.505	-15.808	9.989	-2.694	-3.992	0.034
208	B	155	ALA	0	-0.012	0.046	5.120	-5.728	-5.683	-0.001	-0.004	-0.039	0.000
209	B	156	ALA	0	-0.051	-0.026	5.877	0.479	0.479	0.000	0.000	0.000	0.000
210	B	157	ILE	0	0.044	0.020	2.592	0.394	1.198	0.230	-0.199	-0.835	-0.002
211	B	158	VAL	0	0.011	-0.005	7.188	-0.512	-0.512	0.000	0.000	0.000	0.000
212	B	159	LEU	0	-0.034	-0.015	10.080	-0.913	-0.913	0.000	0.000	0.000	0.000
213	B	160	GLN	0	0.045	0.024	10.634	0.710	0.710	0.000	0.000	0.000	0.000
214	B	161	LEU	0	0.015	0.010	11.631	-0.734	-0.734	0.000	0.000	0.000	0.000
215	B	162	PRO	0	0.014	0.014	13.394	0.304	0.304	0.000	0.000	0.000	0.000
216	B	163	GLN	0	0.045	0.023	15.853	0.263	0.263	0.000	0.000	0.000	0.000
217	B	164	GLY	0	0.038	0.025	19.342	-0.011	-0.011	0.000	0.000	0.000	0.000
218	B	165	THR	0	-0.062	-0.029	17.390	-0.089	-0.089	0.000	0.000	0.000	0.000
219	B	166	THR	0	-0.025	-0.014	20.008	0.179	0.179	0.000	0.000	0.000	0.000
220	B	167	LEU	0	-0.002	-0.001	18.470	-0.148	-0.148	0.000	0.000	0.000	0.000
221	B	168	PRO	0	0.010	0.001	22.051	0.135	0.135	0.000	0.000	0.000	0.000
222	B	169	LYS	1	0.988	1.000	24.815	0.762	0.762	0.000	0.000	0.000	0.000
223	B	170	GLY	0	-0.033	-0.016	25.642	0.010	0.010	0.000	0.000	0.000	0.000
224	B	171	PHE	0	-0.034	-0.013	19.775	-0.011	-0.011	0.000	0.000	0.000	0.000
225	B	172	TYR	0	-0.044	-0.055	20.457	0.030	0.030	0.000	0.000	0.000	0.000
226	B	173	ALA	-1	-0.910	-0.940	16.010	-1.751	-1.751	0.000	0.000	0.000	0.000
227	C	50	ALA	1	0.826	0.915	23.701	-1.010	-1.010	0.000	0.000	0.000	0.000
228	C	51	SER	0	0.125	0.033	24.706	-0.002	-0.002	0.000	0.000	0.000	0.000
229	C	52	TRP	0	0.020	-0.003	16.905	0.238	0.238	0.000	0.000	0.000	0.000
230	C	53	PHE	0	-0.004	0.012	22.770	0.083	0.083	0.000	0.000	0.000	0.000
231	C	54	THR	0	-0.019	-0.003	25.165	0.043	0.043	0.000	0.000	0.000	0.000
232	C	55	ALA	0	-0.026	-0.011	27.270	-0.075	-0.075	0.000	0.000	0.000	0.000
233	C	56	LEU	0	0.030	0.029	30.845	0.009	0.009	0.000	0.000	0.000	0.000
234	C	57	THR	0	-0.050	-0.046	33.925	0.004	0.004	0.000	0.000	0.000	0.000
235	C	58	GLN	0	0.009	0.015	36.203	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	59	HIS	0	-0.018	-0.020	37.019	0.043	0.043	0.000	0.000	0.000	0.000
237	C	60	GLY	0	0.035	0.023	42.023	-0.009	-0.009	0.000	0.000	0.000	0.000
238	C	61	LYS	1	0.934	0.945	44.952	-0.250	-0.250	0.000	0.000	0.000	0.000
239	C	62	GLU	-1	-0.907	-0.947	45.449	0.184	0.184	0.000	0.000	0.000	0.000
240	C	63	ASP	-1	-0.772	-0.890	43.206	0.296	0.296	0.000	0.000	0.000	0.000
241	C	64	LEU	0	-0.032	-0.005	36.333	-0.019	-0.019	0.000	0.000	0.000	0.000
242	C	65	LYS	1	0.955	0.966	40.945	-0.149	-0.149	0.000	0.000	0.000	0.000
243	C	66	PHE	0	0.063	0.031	36.090	0.005	0.005	0.000	0.000	0.000	0.000
244	C	67	PRO	0	0.017	0.018	41.187	-0.006	-0.006	0.000	0.000	0.000	0.000
245	C	68	ARG	1	0.982	0.985	40.888	0.079	0.079	0.000	0.000	0.000	0.000
246	C	69	GLY	0	0.032	0.018	38.057	-0.015	-0.015	0.000	0.000	0.000	0.000
247	C	70	GLN	0	0.025	0.013	36.872	0.009	0.009	0.000	0.000	0.000	0.000
248	C	71	GLY	0	0.071	0.012	35.762	0.010	0.010	0.000	0.000	0.000	0.000
249	C	72	VAL	0	-0.066	-0.008	29.941	0.050	0.050	0.000	0.000	0.000	0.000
250	C	73	PRO	0	-0.013	0.001	27.830	-0.023	-0.023	0.000	0.000	0.000	0.000
251	C	74	ILE	0	0.019	0.019	25.879	-0.060	-0.060	0.000	0.000	0.000	0.000
252	C	75	ASN	0	-0.025	-0.039	21.479	0.058	0.058	0.000	0.000	0.000	0.000
253	C	76	THR	0	0.058	0.033	19.662	-0.012	-0.012	0.000	0.000	0.000	0.000
254	C	77	ASN	0	-0.038	0.001	16.060	-0.243	-0.243	0.000	0.000	0.000	0.000
255	C	78	SER	0	-0.085	-0.047	19.603	0.103	0.103	0.000	0.000	0.000	0.000
256	C	79	SER	0	0.023	0.011	22.610	-0.037	-0.037	0.000	0.000	0.000	0.000
257	C	80	PRO	0	0.100	0.032	24.863	0.101	0.101	0.000	0.000	0.000	0.000
258	C	81	ASP	-1	-0.810	-0.892	27.583	-0.542	-0.542	0.000	0.000	0.000	0.000
259	C	82	ASP	-1	-0.737	-0.860	24.397	-0.413	-0.413	0.000	0.000	0.000	0.000
260	C	83	GLN	0	-0.060	-0.034	26.076	0.139	0.139	0.000	0.000	0.000	0.000
261	C	84	ILE	0	0.046	0.006	30.117	0.008	0.008	0.000	0.000	0.000	0.000
262	C	85	GLY	0	-0.043	-0.021	31.093	0.010	0.010	0.000	0.000	0.000	0.000
263	C	86	TYR	0	-0.021	-0.017	31.705	0.008	0.008	0.000	0.000	0.000	0.000
264	C	87	TYR	0	0.002	-0.017	32.752	0.064	0.064	0.000	0.000	0.000	0.000
265	C	88	ARG	1	0.922	0.943	33.760	-0.502	-0.502	0.000	0.000	0.000	0.000
266	C	89	ARG	1	0.779	0.910	34.961	-0.268	-0.268	0.000	0.000	0.000	0.000
267	C	90	ALA	0	-0.048	-0.031	34.761	0.011	0.011	0.000	0.000	0.000	0.000
268	C	91	THR	0	0.016	-0.001	36.730	0.018	0.018	0.000	0.000	0.000	0.000
269	C	92	ARG	1	0.798	0.896	36.029	-0.603	-0.603	0.000	0.000	0.000	0.000
270	C	93	ARG	1	0.883	0.908	39.704	-0.432	-0.432	0.000	0.000	0.000	0.000
271	C	94	ILE	0	0.015	0.015	40.418	0.028	0.028	0.000	0.000	0.000	0.000
272	C	95	ARG	1	0.860	0.931	42.610	-0.462	-0.462	0.000	0.000	0.000	0.000
273	C	96	GLY	0	0.101	0.071	45.704	0.008	0.008	0.000	0.000	0.000	0.000
274	C	97	GLY	0	-0.026	-0.028	46.901	-0.021	-0.021	0.000	0.000	0.000	0.000
275	C	98	ASP	-1	-0.853	-0.935	47.686	0.464	0.464	0.000	0.000	0.000	0.000
276	C	99	GLY	0	-0.018	-0.002	50.460	-0.017	-0.017	0.000	0.000	0.000	0.000
277	C	100	LYS	1	0.950	0.966	50.393	-0.329	-0.329	0.000	0.000	0.000	0.000
278	C	101	MET	0	-0.048	-0.030	47.769	-0.003	-0.003	0.000	0.000	0.000	0.000
279	C	102	LYS	1	0.896	0.973	45.240	-0.443	-0.443	0.000	0.000	0.000	0.000
280	C	103	ASP	-1	-0.786	-0.898	44.308	0.439	0.439	0.000	0.000	0.000	0.000
281	C	104	LEU	0	-0.029	-0.001	38.889	-0.007	-0.007	0.000	0.000	0.000	0.000
282	C	105	SER	0	0.043	0.030	39.346	-0.017	-0.017	0.000	0.000	0.000	0.000
283	C	106	PRO	0	0.020	0.023	38.756	0.051	0.051	0.000	0.000	0.000	0.000
284	C	107	ARG	1	0.920	0.987	31.711	-0.763	-0.763	0.000	0.000	0.000	0.000
285	C	108	TRP	0	0.000	-0.015	34.911	0.000	0.000	0.000	0.000	0.000	0.000
286	C	109	TYR	0	-0.082	-0.054	28.436	0.006	0.006	0.000	0.000	0.000	0.000
287	C	110	PHE	0	0.070	0.043	28.164	-0.035	-0.035	0.000	0.000	0.000	0.000
288	C	111	TYR	0	-0.038	0.003	27.273	0.147	0.147	0.000	0.000	0.000	0.000
289	C	112	TYR	0	0.082	0.044	24.621	-0.019	-0.019	0.000	0.000	0.000	0.000
290	C	113	LEU	0	0.041	0.028	29.165	0.045	0.045	0.000	0.000	0.000	0.000
291	C	114	GLY	0	0.032	0.016	30.011	-0.031	-0.031	0.000	0.000	0.000	0.000
292	C	115	THR	0	-0.055	-0.009	26.336	0.064	0.064	0.000	0.000	0.000	0.000
293	C	116	GLY	0	0.050	0.015	28.037	-0.002	-0.002	0.000	0.000	0.000	0.000
294	C	117	PRO	0	-0.049	-0.030	29.322	-0.009	-0.009	0.000	0.000	0.000	0.000
295	C	118	GLU	-1	-0.843	-0.913	32.340	0.319	0.319	0.000	0.000	0.000	0.000
296	C	119	ALA	0	-0.029	0.006	30.945	-0.037	-0.037	0.000	0.000	0.000	0.000
297	C	120	GLY	0	0.024	0.006	32.911	-0.042	-0.042	0.000	0.000	0.000	0.000
298	C	121	LEU	0	-0.038	-0.009	36.213	-0.031	-0.031	0.000	0.000	0.000	0.000
299	C	122	PRO	0	0.029	0.008	36.996	-0.008	-0.008	0.000	0.000	0.000	0.000
300	C	123	TYR	0	0.024	-0.001	36.575	0.014	0.014	0.000	0.000	0.000	0.000
301	C	124	GLY	0	-0.013	-0.002	38.794	-0.013	-0.013	0.000	0.000	0.000	0.000
302	C	125	ALA	0	-0.032	0.005	40.984	0.004	0.004	0.000	0.000	0.000	0.000
303	C	126	ASN	0	0.021	0.007	42.331	0.027	0.027	0.000	0.000	0.000	0.000
304	C	127	LYS	1	0.901	0.932	39.287	-0.297	-0.297	0.000	0.000	0.000	0.000
305	C	128	ASP	-1	-0.788	-0.884	43.062	0.281	0.281	0.000	0.000	0.000	0.000
306	C	129	GLY	0	-0.007	0.006	40.876	0.020	0.020	0.000	0.000	0.000	0.000
307	C	130	ILE	0	-0.059	-0.026	36.943	0.035	0.035	0.000	0.000	0.000	0.000
308	C	131	ILE	0	-0.014	0.019	38.016	-0.027	-0.027	0.000	0.000	0.000	0.000
309	C	132	TRP	0	-0.007	-0.026	35.472	0.008	0.008	0.000	0.000	0.000	0.000
310	C	133	VAL	0	-0.054	-0.010	34.247	-0.009	-0.009	0.000	0.000	0.000	0.000
311	C	134	ALA	0	0.032	-0.018	34.661	0.000	0.000	0.000	0.000	0.000	0.000
312	C	135	THR	0	-0.019	0.004	32.467	0.019	0.019	0.000	0.000	0.000	0.000
313	C	136	GLU	-1	-0.932	-0.966	35.021	-0.214	-0.214	0.000	0.000	0.000	0.000
314	C	137	GLY	0	0.019	0.008	34.449	-0.026	-0.026	0.000	0.000	0.000	0.000
315	C	138	ALA	0	-0.038	0.007	31.903	-0.041	-0.041	0.000	0.000	0.000	0.000
316	C	139	LEU	0	-0.007	-0.003	30.045	0.016	0.016	0.000	0.000	0.000	0.000
317	C	140	ASN	0	0.017	0.005	32.565	0.050	0.050	0.000	0.000	0.000	0.000
318	C	141	THR	0	-0.010	-0.013	30.114	0.008	0.008	0.000	0.000	0.000	0.000
319	C	142	PRO	0	0.035	0.025	29.781	0.009	0.009	0.000	0.000	0.000	0.000
320	C	143	LYS	1	0.835	0.929	26.161	0.135	0.135	0.000	0.000	0.000	0.000
321	C	144	ASP	-1	-0.819	-0.926	24.732	0.123	0.123	0.000	0.000	0.000	0.000
322	C	145	HIS	0	-0.110	-0.060	20.612	0.085	0.085	0.000	0.000	0.000	0.000
323	C	146	ILE	0	-0.009	0.005	20.092	-0.023	-0.023	0.000	0.000	0.000	0.000
324	C	147	GLY	0	0.060	0.040	21.471	0.153	0.153	0.000	0.000	0.000	0.000
325	C	148	THR	0	-0.071	-0.033	23.065	0.044	0.044	0.000	0.000	0.000	0.000
326	C	149	ARG	1	0.856	0.939	18.953	-1.313	-1.313	0.000	0.000	0.000	0.000
327	C	150	ASN	0	0.020	0.000	15.774	-0.246	-0.246	0.000	0.000	0.000	0.000
328	C	151	PRO	0	-0.049	-0.034	18.617	0.123	0.123	0.000	0.000	0.000	0.000
329	C	152	ALA	0	0.025	0.018	19.685	0.077	0.077	0.000	0.000	0.000	0.000
330	C	153	ASN	0	-0.086	-0.028	15.330	-0.028	-0.028	0.000	0.000	0.000	0.000
331	C	154	ASN	0	0.016	-0.001	14.556	0.784	0.784	0.000	0.000	0.000	0.000
332	C	155	ALA	0	0.037	0.019	15.691	-0.035	-0.035	0.000	0.000	0.000	0.000
333	C	156	ALA	0	-0.052	-0.026	17.889	-0.161	-0.161	0.000	0.000	0.000	0.000
334	C	157	ILE	0	-0.001	0.005	19.820	0.057	0.057	0.000	0.000	0.000	0.000
335	C	158	VAL	0	0.029	0.012	22.317	-0.028	-0.028	0.000	0.000	0.000	0.000
336	C	159	LEU	0	-0.024	-0.002	25.480	-0.084	-0.084	0.000	0.000	0.000	0.000
337	C	160	GLN	0	0.042	0.025	25.592	-0.077	-0.077	0.000	0.000	0.000	0.000
338	C	161	LEU	0	0.001	-0.013	29.619	-0.018	-0.018	0.000	0.000	0.000	0.000
339	C	162	PRO	0	0.023	0.014	32.292	-0.004	-0.004	0.000	0.000	0.000	0.000
340	C	163	GLN	0	0.023	0.012	33.775	0.029	0.029	0.000	0.000	0.000	0.000
341	C	164	GLY	0	0.047	0.031	36.475	-0.031	-0.031	0.000	0.000	0.000	0.000
342	C	165	THR	0	-0.074	-0.035	36.392	-0.008	-0.008	0.000	0.000	0.000	0.000
343	C	166	THR	0	-0.040	-0.034	38.875	0.021	0.021	0.000	0.000	0.000	0.000
344	C	167	LEU	0	-0.008	0.002	36.424	0.006	0.006	0.000	0.000	0.000	0.000
345	C	168	PRO	0	-0.028	-0.009	40.712	-0.005	-0.005	0.000	0.000	0.000	0.000
346	C	169	LYS	1	0.976	0.986	42.344	-0.154	-0.154	0.000	0.000	0.000	0.000
347	C	170	GLY	0	-0.005	0.001	42.246	0.009	0.009	0.000	0.000	0.000	0.000
348	C	171	PHE	0	-0.019	0.004	37.526	0.041	0.041	0.000	0.000	0.000	0.000
349	C	172	TYR	0	0.033	0.013	36.411	-0.035	-0.035	0.000	0.000	0.000	0.000
350	C	173	ALA	-1	-0.838	-0.914	32.488	0.331	0.331	0.000	0.000	0.000	0.000
351	D	49	THR	1	0.847	0.896	31.657	-1.160	-1.160	0.000	0.000	0.000	0.000
352	D	50	ALA	0	0.101	0.038	26.781	0.073	0.073	0.000	0.000	0.000	0.000
353	D	51	SER	0	0.051	0.029	27.705	-0.043	-0.043	0.000	0.000	0.000	0.000
354	D	52	TRP	0	0.021	-0.015	26.636	0.164	0.164	0.000	0.000	0.000	0.000
355	D	53	PHE	0	0.016	0.027	25.228	0.064	0.064	0.000	0.000	0.000	0.000
356	D	54	THR	0	0.001	0.004	20.407	0.064	0.064	0.000	0.000	0.000	0.000
357	D	55	ALA	0	-0.016	0.012	23.611	-0.147	-0.147	0.000	0.000	0.000	0.000
358	D	56	LEU	0	0.034	0.036	24.609	0.084	0.084	0.000	0.000	0.000	0.000
359	D	57	THR	0	-0.026	-0.034	24.398	0.042	0.042	0.000	0.000	0.000	0.000
360	D	58	GLN	0	0.018	0.017	26.688	-0.027	-0.027	0.000	0.000	0.000	0.000
361	D	59	HIS	1	0.837	0.919	23.800	-1.259	-1.259	0.000	0.000	0.000	0.000
362	D	60	GLY	0	0.059	0.031	29.252	-0.017	-0.017	0.000	0.000	0.000	0.000
363	D	61	LYS	1	0.964	0.959	32.853	-0.617	-0.617	0.000	0.000	0.000	0.000
364	D	62	GLU	-1	-0.878	-0.923	35.981	0.528	0.528	0.000	0.000	0.000	0.000
365	D	63	ASP	-1	-0.773	-0.878	35.076	0.817	0.817	0.000	0.000	0.000	0.000
366	D	64	LEU	0	-0.039	-0.009	32.128	-0.037	-0.037	0.000	0.000	0.000	0.000
367	D	65	LYS	1	0.812	0.879	35.453	-0.595	-0.595	0.000	0.000	0.000	0.000
368	D	66	PHE	0	0.050	0.022	32.430	0.017	0.017	0.000	0.000	0.000	0.000
369	D	67	PRO	0	0.025	0.020	38.641	-0.010	-0.010	0.000	0.000	0.000	0.000
370	D	68	ARG	1	0.965	0.972	40.718	-0.322	-0.322	0.000	0.000	0.000	0.000
371	D	69	GLY	0	0.096	0.064	41.426	-0.021	-0.021	0.000	0.000	0.000	0.000
372	D	70	GLN	0	-0.034	-0.025	36.810	0.034	0.034	0.000	0.000	0.000	0.000
373	D	71	GLY	0	0.063	0.012	34.548	0.008	0.008	0.000	0.000	0.000	0.000
374	D	72	VAL	0	-0.065	-0.007	33.458	0.071	0.071	0.000	0.000	0.000	0.000
375	D	73	PRO	0	-0.011	0.003	28.937	-0.023	-0.023	0.000	0.000	0.000	0.000
376	D	74	ILE	0	0.040	0.026	28.640	-0.046	-0.046	0.000	0.000	0.000	0.000
377	D	75	ASN	0	-0.040	-0.056	28.894	0.071	0.071	0.000	0.000	0.000	0.000
378	D	76	THR	0	0.020	0.020	30.091	0.001	0.001	0.000	0.000	0.000	0.000
379	D	77	ASN	0	-0.041	-0.002	29.530	0.024	0.024	0.000	0.000	0.000	0.000
380	D	78	SER	0	-0.088	-0.044	32.655	0.013	0.013	0.000	0.000	0.000	0.000
381	D	79	SER	0	0.014	-0.003	35.194	-0.037	-0.037	0.000	0.000	0.000	0.000
382	D	80	PRO	0	0.071	0.016	38.491	0.033	0.033	0.000	0.000	0.000	0.000
383	D	81	ASP	-1	-0.791	-0.883	40.336	0.359	0.359	0.000	0.000	0.000	0.000
384	D	82	ASP	-1	-0.810	-0.916	37.557	0.521	0.521	0.000	0.000	0.000	0.000
385	D	83	GLN	0	-0.036	0.002	35.402	0.074	0.074	0.000	0.000	0.000	0.000
386	D	84	ILE	0	0.046	0.000	38.150	-0.023	-0.023	0.000	0.000	0.000	0.000
387	D	85	GLY	0	-0.034	-0.022	37.038	0.023	0.023	0.000	0.000	0.000	0.000
388	D	86	TYR	0	-0.033	-0.027	36.481	-0.009	-0.009	0.000	0.000	0.000	0.000
389	D	87	TYR	0	-0.009	-0.021	30.281	0.086	0.086	0.000	0.000	0.000	0.000
390	D	88	ARG	1	0.889	0.932	33.338	-1.009	-1.009	0.000	0.000	0.000	0.000
391	D	89	ARG	1	0.779	0.871	32.566	-0.728	-0.728	0.000	0.000	0.000	0.000
392	D	90	ALA	0	-0.061	-0.036	30.045	-0.021	-0.021	0.000	0.000	0.000	0.000
393	D	91	THR	0	0.030	0.006	30.418	0.080	0.080	0.000	0.000	0.000	0.000
394	D	92	ARG	1	0.964	1.002	23.031	-2.030	-2.030	0.000	0.000	0.000	0.000
395	D	103	ASP	-1	-0.886	-0.969	32.098	1.044	1.044	0.000	0.000	0.000	0.000
396	D	104	LEU	0	-0.084	-0.023	24.839	0.077	0.077	0.000	0.000	0.000	0.000
397	D	105	SER	0	0.018	0.010	25.882	-0.065	-0.065	0.000	0.000	0.000	0.000
398	D	106	PRO	0	-0.002	0.011	27.788	0.091	0.091	0.000	0.000	0.000	0.000
399	D	107	ARG	1	0.853	0.933	21.379	-2.062	-2.062	0.000	0.000	0.000	0.000
400	D	108	TRP	0	0.019	-0.004	28.591	-0.044	-0.044	0.000	0.000	0.000	0.000
401	D	109	TYR	0	-0.055	-0.034	24.521	0.074	0.074	0.000	0.000	0.000	0.000
402	D	110	PHE	0	0.051	0.027	29.669	-0.071	-0.071	0.000	0.000	0.000	0.000
403	D	111	TYR	0	-0.055	-0.012	30.780	0.112	0.112	0.000	0.000	0.000	0.000
404	D	112	TYR	0	0.064	0.025	31.997	-0.008	-0.008	0.000	0.000	0.000	0.000
405	D	113	LEU	0	0.071	0.040	36.292	0.021	0.021	0.000	0.000	0.000	0.000
406	D	114	GLY	0	0.037	0.030	40.007	-0.008	-0.008	0.000	0.000	0.000	0.000
407	D	115	THR	0	-0.091	-0.034	35.994	0.036	0.036	0.000	0.000	0.000	0.000
408	D	116	GLY	0	0.052	0.022	35.046	0.009	0.009	0.000	0.000	0.000	0.000
409	D	117	PRO	0	-0.082	-0.053	34.369	-0.028	-0.028	0.000	0.000	0.000	0.000
410	D	118	GLU	-1	-0.807	-0.894	37.397	0.719	0.719	0.000	0.000	0.000	0.000
411	D	119	ALA	0	-0.032	0.004	39.800	-0.027	-0.027	0.000	0.000	0.000	0.000
412	D	120	GLY	0	0.023	0.001	41.172	-0.028	-0.028	0.000	0.000	0.000	0.000
413	D	121	LEU	0	-0.032	-0.003	42.546	-0.031	-0.031	0.000	0.000	0.000	0.000
414	D	122	PRO	0	0.031	0.010	44.453	0.007	0.007	0.000	0.000	0.000	0.000
415	D	123	TYR	0	0.020	-0.001	41.874	0.006	0.006	0.000	0.000	0.000	0.000
416	D	124	GLY	0	0.009	0.002	44.377	-0.027	-0.027	0.000	0.000	0.000	0.000
417	D	125	ALA	0	-0.046	-0.009	45.427	-0.012	-0.012	0.000	0.000	0.000	0.000
418	D	126	ASN	0	0.007	0.002	44.882	0.045	0.045	0.000	0.000	0.000	0.000
419	D	127	LYS	1	0.877	0.925	41.494	-0.705	-0.705	0.000	0.000	0.000	0.000
420	D	128	ASP	-1	-0.761	-0.863	41.168	0.723	0.723	0.000	0.000	0.000	0.000
421	D	129	GLY	0	-0.008	0.008	37.908	0.028	0.028	0.000	0.000	0.000	0.000
422	D	130	ILE	0	-0.043	-0.025	37.219	0.063	0.063	0.000	0.000	0.000	0.000
423	D	131	ILE	0	-0.035	0.017	35.776	-0.043	-0.043	0.000	0.000	0.000	0.000
424	D	132	TRP	0	0.008	-0.020	38.550	0.032	0.032	0.000	0.000	0.000	0.000
425	D	133	VAL	0	-0.043	-0.007	35.810	-0.013	-0.013	0.000	0.000	0.000	0.000
426	D	134	ALA	0	0.006	-0.026	39.291	0.014	0.014	0.000	0.000	0.000	0.000
427	D	135	THR	0	-0.039	0.007	38.238	-0.007	-0.007	0.000	0.000	0.000	0.000
428	D	136	GLU	-1	-0.876	-0.956	40.553	0.335	0.335	0.000	0.000	0.000	0.000
429	D	137	GLY	0	-0.008	0.002	43.324	-0.009	-0.009	0.000	0.000	0.000	0.000
430	D	138	ALA	0	-0.031	0.011	41.680	0.002	0.002	0.000	0.000	0.000	0.000
431	D	139	LEU	0	0.001	-0.001	43.547	-0.016	-0.016	0.000	0.000	0.000	0.000
432	D	140	ASN	0	0.016	0.006	44.335	0.050	0.050	0.000	0.000	0.000	0.000
433	D	141	THR	0	0.006	-0.002	44.724	-0.006	-0.006	0.000	0.000	0.000	0.000
434	D	142	PRO	0	0.026	0.021	42.621	0.018	0.018	0.000	0.000	0.000	0.000
435	D	143	LYS	1	0.834	0.931	38.367	-0.492	-0.492	0.000	0.000	0.000	0.000
436	D	144	ASP	-1	-0.788	-0.919	38.356	0.573	0.573	0.000	0.000	0.000	0.000
437	D	145	HIS	0	-0.115	-0.050	37.685	0.036	0.036	0.000	0.000	0.000	0.000
438	D	146	ILE	0	-0.019	0.007	32.986	0.025	0.025	0.000	0.000	0.000	0.000
439	D	147	GLY	0	0.048	0.029	33.677	0.057	0.057	0.000	0.000	0.000	0.000
440	D	148	THR	0	-0.061	-0.027	31.624	0.017	0.017	0.000	0.000	0.000	0.000
441	D	149	ARG	1	0.830	0.926	22.988	-1.786	-1.786	0.000	0.000	0.000	0.000
442	D	150	ASN	0	0.033	0.007	27.478	0.111	0.111	0.000	0.000	0.000	0.000
443	D	151	PRO	0	0.003	-0.004	23.001	0.036	0.036	0.000	0.000	0.000	0.000
444	D	152	ALA	0	0.050	0.034	22.408	0.154	0.154	0.000	0.000	0.000	0.000
445	D	153	ASN	0	-0.086	-0.043	23.782	-0.071	-0.071	0.000	0.000	0.000	0.000
446	D	154	ASN	0	0.016	0.001	23.023	-0.043	-0.043	0.000	0.000	0.000	0.000
447	D	155	ALA	0	0.095	0.063	18.854	0.033	0.033	0.000	0.000	0.000	0.000
448	D	156	ALA	0	-0.056	-0.038	20.804	-0.190	-0.190	0.000	0.000	0.000	0.000
449	D	157	ILE	0	0.027	0.017	20.751	0.131	0.131	0.000	0.000	0.000	0.000
450	D	158	VAL	0	0.016	-0.001	18.929	0.035	0.035	0.000	0.000	0.000	0.000
451	D	159	LEU	0	-0.025	-0.010	21.891	-0.153	-0.153	0.000	0.000	0.000	0.000
452	D	160	GLN	0	0.024	0.019	22.381	-0.082	-0.082	0.000	0.000	0.000	0.000
453	D	161	LEU	0	0.024	0.014	26.626	-0.025	-0.025	0.000	0.000	0.000	0.000
454	D	162	PRO	0	0.036	0.023	29.932	-0.024	-0.024	0.000	0.000	0.000	0.000
455	D	163	GLN	0	0.054	0.029	28.764	-0.027	-0.027	0.000	0.000	0.000	0.000
456	D	164	GLY	0	0.016	0.016	32.425	-0.027	-0.027	0.000	0.000	0.000	0.000
457	D	165	THR	0	-0.042	-0.036	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
458	D	166	THR	0	-0.048	-0.020	34.232	0.000	0.000	0.000	0.000	0.000	0.000
459	D	167	LEU	0	-0.007	0.001	29.675	0.032	0.032	0.000	0.000	0.000	0.000
460	D	168	PRO	0	0.021	0.003	33.590	-0.033	-0.033	0.000	0.000	0.000	0.000
461	D	169	LYS	1	0.948	0.983	32.854	-0.457	-0.457	0.000	0.000	0.000	0.000
462	D	170	GLY	0	-0.010	-0.004	29.858	0.018	0.018	0.000	0.000	0.000	0.000
463	D	171	PHE	0	-0.050	-0.024	28.749	0.112	0.112	0.000	0.000	0.000	0.000
464	D	172	TYR	0	-0.042	-0.045	25.004	-0.099	-0.099	0.000	0.000	0.000	0.000
465	D	173	ALA	-1	-0.878	-0.906	24.747	0.924	0.924	0.000	0.000	0.000	0.000
467	D	201	MES	0	0.041	0.069	26.938	0.126	0.126	0.000	0.000	0.000	0.000
468	A	301	HOH	0	-0.022	-0.034	4.298	-1.332	-1.276	0.000	-0.010	-0.046	0.000
469	A	302	HOH	0	0.009	-0.012	23.595	0.016	0.016	0.000	0.000	0.000	0.000
470	A	303	HOH	0	-0.009	-0.024	5.041	-1.353	-1.333	0.000	0.000	-0.020	0.000
471	A	304	HOH	0	-0.031	-0.035	12.978	0.277	0.277	0.000	0.000	0.000	0.000
472	A	305	HOH	0	0.043	0.032	5.314	-3.570	-3.570	0.000	0.000	0.000	0.000
473	A	306	HOH	0	-0.046	-0.041	21.669	-0.054	-0.054	0.000	0.000	0.000	0.000
474	A	307	HOH	0	-0.027	-0.025	24.722	-0.020	-0.020	0.000	0.000	0.000	0.000
475	B	301	HOH	0	-0.004	-0.004	16.770	0.067	0.067	0.000	0.000	0.000	0.000
476	B	302	HOH	0	-0.019	-0.017	21.620	-0.061	-0.061	0.000	0.000	0.000	0.000
477	B	303	HOH	0	0.006	0.006	21.419	-0.038	-0.038	0.000	0.000	0.000	0.000
478	B	304	HOH	0	-0.009	-0.018	6.035	-0.044	-0.044	0.000	0.000	0.000	0.000
479	B	305	HOH	0	-0.046	-0.043	9.519	0.384	0.384	0.000	0.000	0.000	0.000
480	B	306	HOH	0	0.032	0.017	28.310	-0.004	-0.004	0.000	0.000	0.000	0.000
481	B	307	HOH	0	-0.038	-0.026	8.041	0.585	0.585	0.000	0.000	0.000	0.000
482	B	308	HOH	0	0.026	0.000	16.295	-0.065	-0.065	0.000	0.000	0.000	0.000
483	B	309	HOH	0	-0.062	-0.048	10.366	0.143	0.143	0.000	0.000	0.000	0.000
484	B	310	HOH	0	-0.030	-0.031	21.315	-0.057	-0.057	0.000	0.000	0.000	0.000
485	B	311	HOH	0	-0.060	-0.047	15.607	0.166	0.166	0.000	0.000	0.000	0.000
486	B	312	HOH	0	0.006	0.002	19.067	0.078	0.078	0.000	0.000	0.000	0.000
487	C	301	HOH	0	-0.034	-0.035	42.784	0.005	0.005	0.000	0.000	0.000	0.000
488	C	302	HOH	0	-0.036	-0.041	25.261	0.013	0.013	0.000	0.000	0.000	0.000
489	C	303	HOH	0	-0.010	-0.029	28.228	-0.027	-0.027	0.000	0.000	0.000	0.000
490	C	304	HOH	0	-0.019	-0.013	25.571	-0.019	-0.019	0.000	0.000	0.000	0.000
491	C	305	HOH	0	-0.070	-0.062	36.263	0.018	0.018	0.000	0.000	0.000	0.000
492	C	306	HOH	0	0.010	0.012	19.744	-0.077	-0.077	0.000	0.000	0.000	0.000
493	C	307	HOH	0	0.004	-0.001	42.219	0.001	0.001	0.000	0.000	0.000	0.000
494	C	308	HOH	0	0.011	0.006	37.288	-0.014	-0.014	0.000	0.000	0.000	0.000
495	C	309	HOH	0	0.049	0.028	36.881	0.002	0.002	0.000	0.000	0.000	0.000
496	D	301	HOH	0	-0.001	-0.020	24.715	0.014	0.014	0.000	0.000	0.000	0.000
497	D	302	HOH	0	-0.017	-0.031	27.136	-0.044	-0.044	0.000	0.000	0.000	0.000
498	D	303	HOH	0	-0.028	-0.023	32.792	0.019	0.019	0.000	0.000	0.000	0.000
499	D	304	HOH	0	0.051	0.033	34.432	-0.010	-0.010	0.000	0.000	0.000	0.000
500	D	305	HOH	0	0.038	0.017	21.009	-0.049	-0.049	0.000	0.000	0.000	0.000
501	D	306	HOH	0	0.040	0.024	39.546	-0.007	-0.007	0.000	0.000	0.000	0.000
502	D	307	HOH	0	-0.059	-0.038	42.514	0.003	0.003	0.000	0.000	0.000	0.000
503	D	308	HOH	0	-0.045	-0.041	28.130	-0.024	-0.024	0.000	0.000	0.000	0.000
504	D	309	HOH	0	0.001	0.001	46.075	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #466(B:201:MES )