FMO DATABASE

FMODB ID: 5J16Z

Calculation Name: 1KW2-B-Xray372

Preferred Name: Vitamin D-binding protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1KW2

Chain ID: B

ChEMBL ID: CHEMBL2259

UniProt ID: P02774

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	439
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7860598.472638
FMO2-HF: Nuclear repulsion	7676519.235978
FMO2-HF: Total energy	-184079.23666
FMO2-MP2: Total energy	-184593.823982

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(B:22:ASP)

Summations of interaction energy for fragment #1(B:22:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
14.575	18.721	18.086	-10.685	-11.548	0.087

Interaction energy analysis for fragmet #1(B:22:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.790 / q_NPA : -0.893

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	24	GLU	-1	-0.895	-0.940	3.469	26.377	28.518	0.027	-0.857	-1.311	0.004
4	B	25	LYS	1	0.881	0.931	2.462	-51.494	-49.235	1.158	-1.293	-2.125	0.006
5	B	26	ASN	0	-0.008	0.003	2.202	-24.399	-22.371	3.080	-2.290	-2.818	0.029
6	B	27	LYS	1	0.937	0.974	5.743	-32.363	-32.287	-0.001	-0.003	-0.072	0.000
7	B	28	VAL	0	-0.006	-0.006	8.154	-3.808	-3.808	0.000	0.000	0.000	0.000
8	B	29	CYS	0	0.025	0.020	7.621	1.636	1.636	0.000	0.000	0.000	0.000
9	B	30	LYS	1	0.879	0.937	9.455	-25.710	-25.710	0.000	0.000	0.000	0.000
10	B	31	GLU	-1	-0.823	-0.921	11.303	19.299	19.299	0.000	0.000	0.000	0.000
11	B	32	PHE	0	0.006	0.011	12.813	-2.039	-2.039	0.000	0.000	0.000	0.000
12	B	33	SER	0	-0.050	-0.029	12.937	-1.642	-1.642	0.000	0.000	0.000	0.000
13	B	34	HIS	0	-0.051	-0.009	15.390	-0.923	-0.923	0.000	0.000	0.000	0.000
14	B	35	LEU	0	-0.056	-0.026	17.116	-1.067	-1.067	0.000	0.000	0.000	0.000
15	B	36	GLY	0	0.012	0.019	18.152	-1.069	-1.069	0.000	0.000	0.000	0.000
16	B	37	LYS	1	0.852	0.897	18.947	-14.942	-14.942	0.000	0.000	0.000	0.000
17	B	38	GLU	-1	-0.837	-0.884	19.945	11.613	11.613	0.000	0.000	0.000	0.000
18	B	39	ASP	-1	-0.750	-0.873	21.620	13.107	13.107	0.000	0.000	0.000	0.000
19	B	40	PHE	0	0.020	0.021	13.065	0.155	0.155	0.000	0.000	0.000	0.000
20	B	41	THR	0	-0.009	-0.028	18.457	0.508	0.508	0.000	0.000	0.000	0.000
21	B	42	SER	0	-0.018	-0.008	20.387	-0.441	-0.441	0.000	0.000	0.000	0.000
22	B	43	LEU	0	-0.001	0.000	17.074	-0.169	-0.169	0.000	0.000	0.000	0.000
23	B	44	SER	0	-0.016	-0.026	16.950	0.492	0.492	0.000	0.000	0.000	0.000
24	B	45	LEU	0	-0.002	0.010	18.500	0.019	0.019	0.000	0.000	0.000	0.000
25	B	46	VAL	0	0.023	0.027	21.925	-0.257	-0.257	0.000	0.000	0.000	0.000
26	B	47	LEU	0	-0.043	-0.021	14.520	-0.053	-0.053	0.000	0.000	0.000	0.000
27	B	48	TYR	0	-0.001	-0.036	13.353	0.263	0.263	0.000	0.000	0.000	0.000
28	B	49	SER	0	0.017	0.001	19.635	-0.495	-0.495	0.000	0.000	0.000	0.000
29	B	50	ARG	1	0.786	0.885	19.607	-14.186	-14.186	0.000	0.000	0.000	0.000
30	B	51	LYS	1	0.906	0.971	13.672	-18.925	-18.925	0.000	0.000	0.000	0.000
31	B	52	PHE	0	-0.023	-0.012	18.600	0.004	0.004	0.000	0.000	0.000	0.000
32	B	53	PRO	0	0.047	0.032	23.241	-0.301	-0.301	0.000	0.000	0.000	0.000
33	B	54	SER	0	-0.014	-0.010	26.556	-0.287	-0.287	0.000	0.000	0.000	0.000
34	B	55	GLY	0	-0.028	-0.004	25.988	-0.203	-0.203	0.000	0.000	0.000	0.000
35	B	56	THR	0	0.025	-0.004	27.000	-0.064	-0.064	0.000	0.000	0.000	0.000
36	B	57	PHE	0	0.048	0.027	27.717	0.393	0.393	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.893	-0.946	27.785	10.964	10.964	0.000	0.000	0.000	0.000
38	B	59	GLN	0	0.048	0.022	25.453	0.297	0.297	0.000	0.000	0.000	0.000
39	B	60	VAL	0	-0.009	-0.007	22.400	0.629	0.629	0.000	0.000	0.000	0.000
40	B	61	SER	0	0.015	-0.004	22.699	0.664	0.664	0.000	0.000	0.000	0.000
41	B	62	GLN	0	-0.004	0.019	23.503	0.590	0.590	0.000	0.000	0.000	0.000
42	B	63	LEU	0	0.031	0.024	17.250	0.531	0.531	0.000	0.000	0.000	0.000
43	B	64	VAL	0	0.000	0.006	18.710	0.969	0.969	0.000	0.000	0.000	0.000
44	B	65	LYS	1	0.860	0.929	18.743	-11.541	-11.541	0.000	0.000	0.000	0.000
45	B	66	GLU	-1	-0.814	-0.912	18.228	14.509	14.509	0.000	0.000	0.000	0.000
46	B	67	VAL	0	-0.004	-0.009	13.579	1.082	1.082	0.000	0.000	0.000	0.000
47	B	68	VAL	0	-0.021	-0.014	14.058	1.619	1.619	0.000	0.000	0.000	0.000
48	B	69	SER	0	-0.027	-0.002	15.329	0.821	0.821	0.000	0.000	0.000	0.000
49	B	70	LEU	0	-0.057	-0.029	11.574	0.431	0.431	0.000	0.000	0.000	0.000
50	B	71	THR	0	0.020	0.005	10.678	1.509	1.509	0.000	0.000	0.000	0.000
51	B	72	GLU	-1	-0.781	-0.881	11.760	16.926	16.926	0.000	0.000	0.000	0.000
52	B	73	ALA	0	-0.022	-0.011	13.530	0.717	0.717	0.000	0.000	0.000	0.000
53	B	74	CYS	0	-0.009	0.007	8.359	-3.092	-3.092	0.000	0.000	0.000	0.000
54	B	76	ALA	0	-0.045	-0.002	10.289	-0.496	-0.496	0.000	0.000	0.000	0.000
55	B	77	GLU	-1	-0.949	-0.985	11.630	19.667	19.667	0.000	0.000	0.000	0.000
56	B	78	GLY	0	-0.024	-0.017	11.421	-0.349	-0.349	0.000	0.000	0.000	0.000
57	B	79	ALA	0	0.020	0.021	10.644	-1.958	-1.958	0.000	0.000	0.000	0.000
58	B	80	ASP	-1	-0.884	-0.955	10.183	26.001	26.001	0.000	0.000	0.000	0.000
59	B	81	PRO	0	-0.013	-0.012	7.153	1.078	1.078	0.000	0.000	0.000	0.000
60	B	82	ASP	-1	-0.851	-0.902	6.447	34.802	34.802	0.000	0.000	0.000	0.000
61	B	84	TYR	0	-0.016	-0.036	1.739	-28.221	-30.579	13.822	-6.242	-5.222	0.048
62	B	85	ASP	-1	-0.906	-0.960	5.943	33.455	33.455	0.000	0.000	0.000	0.000
63	B	86	THR	0	-0.022	-0.005	7.751	-3.176	-3.176	0.000	0.000	0.000	0.000
64	B	87	ARG	1	0.865	0.911	11.024	-21.245	-21.245	0.000	0.000	0.000	0.000
65	B	88	THR	0	-0.009	-0.009	8.463	-1.915	-1.915	0.000	0.000	0.000	0.000
66	B	89	SER	0	-0.009	0.001	11.557	-1.560	-1.560	0.000	0.000	0.000	0.000
67	B	90	ALA	0	0.014	0.000	13.153	-1.322	-1.322	0.000	0.000	0.000	0.000
68	B	91	LEU	0	0.002	0.012	13.982	-1.069	-1.069	0.000	0.000	0.000	0.000
69	B	92	SER	0	0.006	0.019	13.942	-0.978	-0.978	0.000	0.000	0.000	0.000
70	B	93	ALA	0	-0.027	-0.013	16.671	-0.843	-0.843	0.000	0.000	0.000	0.000
71	B	94	LYS	1	0.855	0.915	19.163	-14.137	-14.137	0.000	0.000	0.000	0.000
72	B	95	SER	0	-0.078	-0.052	18.795	-0.549	-0.549	0.000	0.000	0.000	0.000
73	B	96	CYS	0	-0.064	-0.038	21.193	0.230	0.230	0.000	0.000	0.000	0.000
74	B	97	GLU	-1	-0.980	-0.969	23.257	10.316	10.316	0.000	0.000	0.000	0.000
75	B	98	SER	0	0.021	-0.004	26.137	0.009	0.009	0.000	0.000	0.000	0.000
76	B	99	ASN	0	-0.055	-0.014	29.190	-0.112	-0.112	0.000	0.000	0.000	0.000
77	B	100	SER	0	0.036	0.015	23.823	0.165	0.165	0.000	0.000	0.000	0.000
78	B	101	PRO	0	-0.020	-0.007	24.338	-0.187	-0.187	0.000	0.000	0.000	0.000
79	B	102	PHE	0	-0.033	-0.021	19.050	0.185	0.185	0.000	0.000	0.000	0.000
80	B	103	PRO	0	-0.031	0.009	21.733	-0.410	-0.410	0.000	0.000	0.000	0.000
81	B	104	VAL	0	0.015	-0.008	21.991	0.560	0.560	0.000	0.000	0.000	0.000
82	B	105	HIS	0	0.021	0.020	18.853	-0.322	-0.322	0.000	0.000	0.000	0.000
83	B	106	PRO	0	0.014	0.005	23.165	-0.131	-0.131	0.000	0.000	0.000	0.000
84	B	107	GLY	0	0.046	0.021	24.612	0.210	0.210	0.000	0.000	0.000	0.000
85	B	108	THR	0	0.037	-0.010	21.265	0.425	0.425	0.000	0.000	0.000	0.000
86	B	109	ALA	0	-0.006	-0.014	23.280	0.152	0.152	0.000	0.000	0.000	0.000
87	B	110	GLU	-1	-0.867	-0.915	25.506	10.517	10.517	0.000	0.000	0.000	0.000
88	B	111	CYS	0	-0.005	-0.014	15.266	-0.235	-0.235	0.000	0.000	0.000	0.000
89	B	113	THR	0	-0.075	-0.018	23.029	-0.036	-0.036	0.000	0.000	0.000	0.000
90	B	114	LYS	1	0.882	0.938	21.981	-11.338	-11.338	0.000	0.000	0.000	0.000
91	B	115	GLU	-1	-0.851	-0.927	20.501	12.905	12.905	0.000	0.000	0.000	0.000
92	B	116	GLY	0	0.051	0.018	17.899	0.116	0.116	0.000	0.000	0.000	0.000
93	B	117	LEU	0	-0.029	-0.038	12.173	0.336	0.336	0.000	0.000	0.000	0.000
94	B	118	GLU	-1	-0.895	-0.945	15.430	13.494	13.494	0.000	0.000	0.000	0.000
95	B	119	ARG	1	0.903	0.966	17.250	-13.726	-13.726	0.000	0.000	0.000	0.000
96	B	120	LYS	1	0.756	0.863	8.187	-27.213	-27.213	0.000	0.000	0.000	0.000
97	B	121	LEU	0	0.010	0.022	13.037	1.114	1.114	0.000	0.000	0.000	0.000
98	B	123	MET	0	0.023	-0.013	16.314	-0.673	-0.673	0.000	0.000	0.000	0.000
99	B	124	ALA	0	-0.052	-0.011	13.044	0.006	0.006	0.000	0.000	0.000	0.000
100	B	125	ALA	0	-0.033	-0.016	14.865	0.042	0.042	0.000	0.000	0.000	0.000
101	B	126	LEU	0	-0.065	-0.010	17.829	-0.732	-0.732	0.000	0.000	0.000	0.000
102	B	127	LYS	1	0.946	0.973	19.285	-11.461	-11.461	0.000	0.000	0.000	0.000
103	B	128	HIS	0	-0.025	-0.008	20.912	0.298	0.298	0.000	0.000	0.000	0.000
104	B	129	GLN	0	-0.017	-0.013	22.787	0.012	0.012	0.000	0.000	0.000	0.000
105	B	130	PRO	0	0.016	0.003	26.483	0.022	0.022	0.000	0.000	0.000	0.000
106	B	131	GLN	0	0.061	0.044	27.867	-0.347	-0.347	0.000	0.000	0.000	0.000
107	B	132	GLU	-1	-0.836	-0.939	30.796	8.911	8.911	0.000	0.000	0.000	0.000
108	B	133	PHE	0	-0.037	-0.021	33.832	-0.219	-0.219	0.000	0.000	0.000	0.000
109	B	134	PRO	0	-0.039	-0.014	33.888	0.033	0.033	0.000	0.000	0.000	0.000
110	B	135	THR	0	0.001	-0.013	35.342	-0.206	-0.206	0.000	0.000	0.000	0.000
111	B	136	TYR	0	-0.029	0.002	34.481	-0.043	-0.043	0.000	0.000	0.000	0.000
112	B	137	VAL	0	0.002	-0.006	36.569	-0.172	-0.172	0.000	0.000	0.000	0.000
113	B	138	GLU	-1	-0.851	-0.870	39.048	8.070	8.070	0.000	0.000	0.000	0.000
114	B	139	PRO	0	0.026	0.017	38.984	-0.193	-0.193	0.000	0.000	0.000	0.000
115	B	140	THR	0	-0.025	-0.050	42.183	-0.054	-0.054	0.000	0.000	0.000	0.000
116	B	141	ASN	0	0.049	0.001	43.987	0.234	0.234	0.000	0.000	0.000	0.000
117	B	142	ASP	-1	-0.928	-0.956	44.744	6.721	6.721	0.000	0.000	0.000	0.000
118	B	143	GLU	-1	-0.811	-0.871	43.295	7.115	7.115	0.000	0.000	0.000	0.000
119	B	144	ILE	0	-0.018	-0.003	39.440	0.151	0.151	0.000	0.000	0.000	0.000
120	B	145	CYS	0	-0.015	-0.003	40.822	-0.086	-0.086	0.000	0.000	0.000	0.000
121	B	146	GLU	-1	-0.768	-0.851	42.722	6.955	6.955	0.000	0.000	0.000	0.000
122	B	147	ALA	0	-0.008	-0.002	39.194	0.064	0.064	0.000	0.000	0.000	0.000
123	B	148	PHE	0	0.002	-0.002	35.307	0.182	0.182	0.000	0.000	0.000	0.000
124	B	149	ARG	1	0.800	0.873	38.718	-6.897	-6.897	0.000	0.000	0.000	0.000
125	B	150	LYS	1	0.791	0.885	40.618	-7.064	-7.064	0.000	0.000	0.000	0.000
126	B	151	ASP	-1	-0.832	-0.913	34.632	9.210	9.210	0.000	0.000	0.000	0.000
127	B	152	PRO	0	0.024	0.020	34.751	0.174	0.174	0.000	0.000	0.000	0.000
128	B	153	LYS	1	0.807	0.885	28.979	-10.493	-10.493	0.000	0.000	0.000	0.000
129	B	154	GLU	-1	-0.907	-0.964	30.907	9.424	9.424	0.000	0.000	0.000	0.000
130	B	155	TYR	0	0.078	0.046	32.596	0.096	0.096	0.000	0.000	0.000	0.000
131	B	156	ALA	0	0.005	-0.013	30.587	0.067	0.067	0.000	0.000	0.000	0.000
132	B	157	ASN	0	-0.033	-0.032	27.207	0.496	0.496	0.000	0.000	0.000	0.000
133	B	158	GLN	0	-0.002	-0.009	28.876	0.242	0.242	0.000	0.000	0.000	0.000
134	B	159	PHE	0	0.021	0.018	31.217	0.068	0.068	0.000	0.000	0.000	0.000
135	B	160	MET	0	-0.032	-0.020	26.346	0.236	0.236	0.000	0.000	0.000	0.000
136	B	161	TRP	0	0.000	0.027	26.216	0.105	0.105	0.000	0.000	0.000	0.000
137	B	162	GLU	-1	-0.835	-0.897	27.809	8.899	8.899	0.000	0.000	0.000	0.000
138	B	163	TYR	0	0.002	-0.003	29.364	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	164	SER	0	-0.028	-0.045	24.936	0.092	0.092	0.000	0.000	0.000	0.000
140	B	165	THR	0	-0.059	-0.023	26.432	0.101	0.101	0.000	0.000	0.000	0.000
141	B	166	ASN	0	-0.063	-0.035	27.657	-0.287	-0.287	0.000	0.000	0.000	0.000
142	B	167	TYR	0	-0.054	-0.041	29.564	-0.263	-0.263	0.000	0.000	0.000	0.000
143	B	168	GLY	0	0.068	0.031	25.579	0.226	0.226	0.000	0.000	0.000	0.000
144	B	169	GLN	0	0.007	0.000	24.119	0.623	0.623	0.000	0.000	0.000	0.000
145	B	170	ALA	0	-0.008	0.011	26.230	-0.035	-0.035	0.000	0.000	0.000	0.000
146	B	171	PRO	0	0.032	0.030	23.532	0.393	0.393	0.000	0.000	0.000	0.000
147	B	172	LEU	0	0.015	0.004	18.092	-0.158	-0.158	0.000	0.000	0.000	0.000
148	B	173	SER	0	0.018	0.012	22.108	-0.235	-0.235	0.000	0.000	0.000	0.000
149	B	174	LEU	0	0.022	0.013	23.455	-0.290	-0.290	0.000	0.000	0.000	0.000
150	B	175	LEU	0	0.009	0.019	24.144	-0.328	-0.328	0.000	0.000	0.000	0.000
151	B	176	VAL	0	-0.007	0.006	21.589	-0.248	-0.248	0.000	0.000	0.000	0.000
152	B	177	SER	0	-0.011	-0.011	25.042	-0.423	-0.423	0.000	0.000	0.000	0.000
153	B	178	TYR	0	0.036	0.038	27.902	-0.488	-0.488	0.000	0.000	0.000	0.000
154	B	179	THR	0	-0.006	-0.020	27.136	-0.235	-0.235	0.000	0.000	0.000	0.000
155	B	180	LYS	1	0.861	0.917	25.083	-12.744	-12.744	0.000	0.000	0.000	0.000
156	B	181	SER	0	-0.027	-0.037	29.497	-0.314	-0.314	0.000	0.000	0.000	0.000
157	B	182	TYR	0	-0.078	-0.070	32.648	-0.255	-0.255	0.000	0.000	0.000	0.000
158	B	183	LEU	0	0.016	0.007	29.761	-0.293	-0.293	0.000	0.000	0.000	0.000
159	B	184	SER	0	-0.016	0.002	33.350	-0.139	-0.139	0.000	0.000	0.000	0.000
160	B	185	MET	0	-0.038	-0.002	34.936	-0.313	-0.313	0.000	0.000	0.000	0.000
161	B	186	VAL	0	-0.018	-0.009	36.756	-0.281	-0.281	0.000	0.000	0.000	0.000
162	B	187	GLY	0	0.005	0.005	37.180	-0.204	-0.204	0.000	0.000	0.000	0.000
163	B	188	SER	0	-0.019	-0.009	38.273	-0.193	-0.193	0.000	0.000	0.000	0.000
164	B	189	CYS	0	0.010	0.016	40.683	-0.165	-0.165	0.000	0.000	0.000	0.000
165	B	191	THR	0	-0.050	-0.013	41.992	-0.159	-0.159	0.000	0.000	0.000	0.000
166	B	192	SER	0	-0.054	-0.024	44.752	-0.136	-0.136	0.000	0.000	0.000	0.000
167	B	193	ALA	0	-0.001	-0.012	46.662	-0.099	-0.099	0.000	0.000	0.000	0.000
168	B	194	SER	0	-0.003	-0.011	49.879	-0.108	-0.108	0.000	0.000	0.000	0.000
169	B	195	PRO	0	0.070	0.037	46.330	0.019	0.019	0.000	0.000	0.000	0.000
170	B	196	THR	0	-0.009	-0.001	47.064	0.129	0.129	0.000	0.000	0.000	0.000
171	B	197	VAL	0	0.017	0.006	48.760	0.041	0.041	0.000	0.000	0.000	0.000
172	B	199	PHE	0	0.087	0.013	40.761	0.092	0.092	0.000	0.000	0.000	0.000
173	B	200	LEU	0	-0.050	-0.008	44.409	0.088	0.088	0.000	0.000	0.000	0.000
174	B	201	LYS	1	0.849	0.909	44.104	-7.285	-7.285	0.000	0.000	0.000	0.000
175	B	202	GLU	-1	-0.855	-0.935	40.558	7.944	7.944	0.000	0.000	0.000	0.000
176	B	203	ARG	1	0.885	0.905	40.877	-7.381	-7.381	0.000	0.000	0.000	0.000
177	B	204	LEU	0	-0.067	-0.020	41.622	0.067	0.067	0.000	0.000	0.000	0.000
178	B	205	GLN	0	-0.075	-0.031	39.837	-0.141	-0.141	0.000	0.000	0.000	0.000
179	B	206	LEU	0	0.021	0.008	35.922	0.196	0.196	0.000	0.000	0.000	0.000
180	B	207	LYS	1	0.883	0.962	37.489	-7.176	-7.176	0.000	0.000	0.000	0.000
181	B	208	HIS	0	-0.007	-0.004	35.621	-0.099	-0.099	0.000	0.000	0.000	0.000
182	B	209	LEU	0	0.060	0.028	30.993	0.069	0.069	0.000	0.000	0.000	0.000
183	B	210	SER	0	0.005	0.008	33.849	0.191	0.191	0.000	0.000	0.000	0.000
184	B	211	LEU	0	0.013	-0.008	35.132	0.086	0.086	0.000	0.000	0.000	0.000
185	B	212	LEU	0	0.019	0.026	31.729	0.036	0.036	0.000	0.000	0.000	0.000
186	B	213	THR	0	0.006	0.005	29.400	0.349	0.349	0.000	0.000	0.000	0.000
187	B	214	THR	0	-0.006	-0.005	31.337	0.110	0.110	0.000	0.000	0.000	0.000
188	B	215	LEU	0	-0.015	-0.001	33.830	0.003	0.003	0.000	0.000	0.000	0.000
189	B	216	SER	0	0.002	-0.031	29.387	0.077	0.077	0.000	0.000	0.000	0.000
190	B	217	ASN	0	0.019	0.025	29.230	0.465	0.465	0.000	0.000	0.000	0.000
191	B	218	ARG	1	0.891	0.955	30.292	-8.900	-8.900	0.000	0.000	0.000	0.000
192	B	219	VAL	0	0.059	0.023	31.639	0.009	0.009	0.000	0.000	0.000	0.000
193	B	220	CYS	0	0.015	0.024	25.555	-0.074	-0.074	0.000	0.000	0.000	0.000
194	B	221	SER	0	-0.056	-0.021	28.058	0.161	0.161	0.000	0.000	0.000	0.000
195	B	222	GLN	0	0.001	-0.008	29.473	0.092	0.092	0.000	0.000	0.000	0.000
196	B	223	TYR	0	-0.022	-0.024	25.476	0.115	0.115	0.000	0.000	0.000	0.000
197	B	224	ALA	0	-0.030	-0.015	25.327	0.130	0.130	0.000	0.000	0.000	0.000
198	B	225	ALA	0	-0.035	-0.007	26.966	0.143	0.143	0.000	0.000	0.000	0.000
199	B	226	TYR	0	-0.074	-0.064	29.468	-0.088	-0.088	0.000	0.000	0.000	0.000
200	B	227	GLY	0	0.023	0.025	27.463	0.027	0.027	0.000	0.000	0.000	0.000
201	B	228	GLU	-1	-0.818	-0.929	27.782	10.548	10.548	0.000	0.000	0.000	0.000
202	B	229	LYS	1	0.961	0.976	29.624	-9.114	-9.114	0.000	0.000	0.000	0.000
203	B	230	LYS	1	0.878	0.936	32.244	-9.102	-9.102	0.000	0.000	0.000	0.000
204	B	231	SER	0	0.044	0.034	31.774	-0.272	-0.272	0.000	0.000	0.000	0.000
205	B	232	ARG	1	0.720	0.820	33.625	-8.594	-8.594	0.000	0.000	0.000	0.000
206	B	233	LEU	0	-0.005	-0.020	35.404	-0.222	-0.222	0.000	0.000	0.000	0.000
207	B	234	SER	0	-0.009	-0.016	36.481	-0.227	-0.227	0.000	0.000	0.000	0.000
208	B	235	ASN	0	-0.034	-0.050	35.327	-0.298	-0.298	0.000	0.000	0.000	0.000
209	B	236	LEU	0	0.001	0.014	39.000	-0.174	-0.174	0.000	0.000	0.000	0.000
210	B	237	ILE	0	-0.003	0.003	40.715	-0.205	-0.205	0.000	0.000	0.000	0.000
211	B	238	LYS	1	0.846	0.913	38.327	-8.026	-8.026	0.000	0.000	0.000	0.000
212	B	239	LEU	0	0.005	-0.002	41.501	-0.160	-0.160	0.000	0.000	0.000	0.000
213	B	240	ALA	0	-0.012	-0.002	44.772	-0.163	-0.163	0.000	0.000	0.000	0.000
214	B	241	GLN	0	-0.027	-0.026	46.213	-0.066	-0.066	0.000	0.000	0.000	0.000
215	B	242	LYS	1	0.815	0.924	42.920	-7.293	-7.293	0.000	0.000	0.000	0.000
216	B	243	VAL	0	-0.045	-0.024	48.796	-0.131	-0.131	0.000	0.000	0.000	0.000
217	B	244	PRO	0	0.023	0.027	50.914	0.011	0.011	0.000	0.000	0.000	0.000
218	B	245	THR	0	-0.038	-0.028	52.545	-0.023	-0.023	0.000	0.000	0.000	0.000
219	B	246	ALA	0	-0.015	0.010	50.405	-0.063	-0.063	0.000	0.000	0.000	0.000
220	B	247	ASP	-1	-0.872	-0.940	51.789	5.828	5.828	0.000	0.000	0.000	0.000
221	B	248	LEU	0	-0.038	-0.024	45.263	0.123	0.123	0.000	0.000	0.000	0.000
222	B	249	GLU	-1	-0.923	-0.988	46.759	6.565	6.565	0.000	0.000	0.000	0.000
223	B	250	ASP	-1	-0.795	-0.863	47.203	6.302	6.302	0.000	0.000	0.000	0.000
224	B	251	VAL	0	0.020	-0.005	44.885	0.143	0.143	0.000	0.000	0.000	0.000
225	B	252	LEU	0	0.000	0.008	40.977	0.192	0.192	0.000	0.000	0.000	0.000
226	B	253	PRO	0	0.014	0.001	40.996	0.247	0.247	0.000	0.000	0.000	0.000
227	B	254	LEU	0	0.008	0.019	40.046	0.245	0.245	0.000	0.000	0.000	0.000
228	B	255	ALA	0	0.026	0.012	38.847	0.215	0.215	0.000	0.000	0.000	0.000
229	B	256	GLU	-1	-0.815	-0.870	36.455	8.804	8.804	0.000	0.000	0.000	0.000
230	B	257	ASP	-1	-0.822	-0.888	35.225	8.786	8.786	0.000	0.000	0.000	0.000
231	B	258	ILE	0	-0.005	-0.007	34.392	0.235	0.235	0.000	0.000	0.000	0.000
232	B	259	THR	0	-0.003	-0.022	31.538	0.306	0.306	0.000	0.000	0.000	0.000
233	B	260	ASN	0	-0.069	-0.043	30.784	0.571	0.571	0.000	0.000	0.000	0.000
234	B	261	ILE	0	0.005	0.013	29.784	0.389	0.389	0.000	0.000	0.000	0.000
235	B	262	LEU	0	-0.020	-0.020	29.169	0.368	0.368	0.000	0.000	0.000	0.000
236	B	263	SER	0	-0.013	-0.001	26.355	0.407	0.407	0.000	0.000	0.000	0.000
237	B	264	LYS	1	0.810	0.894	24.911	-10.632	-10.632	0.000	0.000	0.000	0.000
238	B	265	CYS	0	-0.107	-0.064	24.919	0.187	0.187	0.000	0.000	0.000	0.000
239	B	267	GLU	-1	-0.851	-0.912	19.055	15.152	15.152	0.000	0.000	0.000	0.000
240	B	268	SER	0	0.028	0.013	20.407	0.104	0.104	0.000	0.000	0.000	0.000
241	B	269	ALA	0	-0.047	-0.029	16.851	-0.129	-0.129	0.000	0.000	0.000	0.000
242	B	270	SER	0	-0.021	-0.029	18.879	-0.078	-0.078	0.000	0.000	0.000	0.000
243	B	271	GLU	-1	-0.836	-0.900	21.283	11.592	11.592	0.000	0.000	0.000	0.000
244	B	272	ASP	-1	-0.776	-0.896	24.055	11.187	11.187	0.000	0.000	0.000	0.000
245	B	274	MET	0	0.060	0.035	28.532	-0.464	-0.464	0.000	0.000	0.000	0.000
246	B	275	ALA	0	-0.053	-0.037	30.617	-0.403	-0.403	0.000	0.000	0.000	0.000
247	B	276	LYS	1	0.779	0.876	28.291	-11.437	-11.437	0.000	0.000	0.000	0.000
248	B	277	GLU	-1	-0.822	-0.894	30.901	9.887	9.887	0.000	0.000	0.000	0.000
249	B	278	LEU	0	-0.010	-0.007	33.751	-0.286	-0.286	0.000	0.000	0.000	0.000
250	B	279	PRO	0	0.007	-0.010	36.148	-0.257	-0.257	0.000	0.000	0.000	0.000
251	B	280	GLU	-1	-0.774	-0.857	38.177	7.537	7.537	0.000	0.000	0.000	0.000
252	B	281	HIS	1	0.811	0.905	37.461	-8.344	-8.344	0.000	0.000	0.000	0.000
253	B	282	THR	0	-0.067	-0.056	39.519	-0.194	-0.194	0.000	0.000	0.000	0.000
254	B	283	VAL	0	0.019	0.023	42.462	-0.188	-0.188	0.000	0.000	0.000	0.000
255	B	284	LYS	1	0.883	0.940	39.028	-8.225	-8.225	0.000	0.000	0.000	0.000
256	B	285	LEU	0	-0.038	-0.031	41.684	-0.133	-0.133	0.000	0.000	0.000	0.000
257	B	286	CYS	0	-0.087	-0.058	44.810	0.002	0.002	0.000	0.000	0.000	0.000
258	B	287	ASP	-1	-0.898	-0.923	47.352	6.522	6.522	0.000	0.000	0.000	0.000
259	B	288	ASN	0	-0.065	-0.044	46.426	-0.168	-0.168	0.000	0.000	0.000	0.000
260	B	289	LEU	0	-0.019	-0.026	46.564	-0.124	-0.124	0.000	0.000	0.000	0.000
261	B	290	SER	0	-0.027	-0.013	50.341	-0.140	-0.140	0.000	0.000	0.000	0.000
262	B	291	THR	0	0.005	0.003	52.159	-0.072	-0.072	0.000	0.000	0.000	0.000
263	B	292	LYS	1	0.769	0.885	52.002	-6.179	-6.179	0.000	0.000	0.000	0.000
264	B	293	ASN	0	-0.012	-0.021	52.076	-0.087	-0.087	0.000	0.000	0.000	0.000
265	B	294	SER	0	0.091	0.033	54.565	0.063	0.063	0.000	0.000	0.000	0.000
266	B	295	LYS	1	0.980	1.001	52.143	-5.904	-5.904	0.000	0.000	0.000	0.000
267	B	296	PHE	0	0.034	-0.007	45.703	0.122	0.122	0.000	0.000	0.000	0.000
268	B	297	GLU	-1	-0.931	-0.957	50.927	5.654	5.654	0.000	0.000	0.000	0.000
269	B	298	ASP	-1	-0.926	-0.956	53.097	5.767	5.767	0.000	0.000	0.000	0.000
270	B	299	CYS	0	-0.038	-0.010	42.196	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	301	GLN	0	-0.040	-0.010	49.726	-0.075	-0.075	0.000	0.000	0.000	0.000
272	B	302	GLU	-1	-0.958	-0.965	47.572	6.472	6.472	0.000	0.000	0.000	0.000
273	B	303	LYS	1	0.917	0.960	48.186	-6.423	-6.423	0.000	0.000	0.000	0.000
274	B	304	THR	0	-0.076	-0.081	43.290	0.146	0.146	0.000	0.000	0.000	0.000
275	B	305	ALA	0	0.090	0.045	40.864	-0.029	-0.029	0.000	0.000	0.000	0.000
276	B	306	MET	0	-0.004	0.000	36.381	0.079	0.079	0.000	0.000	0.000	0.000
277	B	307	ASP	-1	-0.807	-0.879	40.755	7.246	7.246	0.000	0.000	0.000	0.000
278	B	308	VAL	0	0.064	0.054	44.124	-0.054	-0.054	0.000	0.000	0.000	0.000
279	B	309	PHE	0	0.015	0.001	36.866	-0.026	-0.026	0.000	0.000	0.000	0.000
280	B	310	VAL	0	-0.023	-0.016	40.222	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	312	THR	0	0.016	0.001	43.592	-0.026	-0.026	0.000	0.000	0.000	0.000
282	B	313	TYR	0	-0.032	-0.002	37.840	0.026	0.026	0.000	0.000	0.000	0.000
283	B	314	PHE	0	-0.011	-0.022	41.128	0.039	0.039	0.000	0.000	0.000	0.000
284	B	315	MET	0	-0.025	0.022	44.671	-0.173	-0.173	0.000	0.000	0.000	0.000
285	B	316	PRO	0	-0.018	-0.025	46.495	0.095	0.095	0.000	0.000	0.000	0.000
286	B	317	ALA	0	0.019	0.018	48.264	-0.020	-0.020	0.000	0.000	0.000	0.000
287	B	318	ALA	0	-0.057	-0.032	49.486	-0.104	-0.104	0.000	0.000	0.000	0.000
288	B	319	GLN	0	-0.019	-0.023	52.876	0.024	0.024	0.000	0.000	0.000	0.000
289	B	320	LEU	0	-0.011	0.002	51.476	-0.005	-0.005	0.000	0.000	0.000	0.000
290	B	321	PRO	0	-0.007	-0.002	55.628	-0.100	-0.100	0.000	0.000	0.000	0.000
291	B	322	GLU	-1	-0.930	-0.952	57.817	5.048	5.048	0.000	0.000	0.000	0.000
292	B	323	LEU	0	-0.038	-0.025	55.717	-0.047	-0.047	0.000	0.000	0.000	0.000
293	B	324	PRO	0	-0.006	-0.009	59.003	0.003	0.003	0.000	0.000	0.000	0.000
294	B	325	ASP	-1	-0.789	-0.872	55.344	5.766	5.766	0.000	0.000	0.000	0.000
295	B	326	VAL	0	-0.085	-0.052	51.678	-0.025	-0.025	0.000	0.000	0.000	0.000
296	B	327	GLU	-1	-0.826	-0.908	53.099	5.706	5.706	0.000	0.000	0.000	0.000
297	B	328	LEU	0	0.003	0.003	47.204	0.101	0.101	0.000	0.000	0.000	0.000
298	B	329	PRO	0	-0.004	0.009	46.177	-0.099	-0.099	0.000	0.000	0.000	0.000
299	B	330	THR	0	-0.028	-0.021	47.643	0.118	0.118	0.000	0.000	0.000	0.000
300	B	331	ASN	0	-0.003	-0.013	48.493	-0.041	-0.041	0.000	0.000	0.000	0.000
301	B	332	LYS	1	0.959	0.948	44.673	-6.758	-6.758	0.000	0.000	0.000	0.000
302	B	333	ASP	-1	-0.889	-0.929	45.735	6.546	6.546	0.000	0.000	0.000	0.000
303	B	334	VAL	0	-0.078	-0.037	43.314	0.152	0.152	0.000	0.000	0.000	0.000
304	B	335	CYS	0	-0.138	-0.057	41.031	-0.025	-0.025	0.000	0.000	0.000	0.000
305	B	336	ASP	-1	-0.794	-0.872	39.004	8.069	8.069	0.000	0.000	0.000	0.000
306	B	337	PRO	0	-0.041	-0.023	34.854	0.008	0.008	0.000	0.000	0.000	0.000
307	B	338	GLY	0	-0.011	0.007	35.976	0.190	0.190	0.000	0.000	0.000	0.000
308	B	339	ASN	0	-0.130	-0.092	37.243	-0.157	-0.157	0.000	0.000	0.000	0.000
309	B	340	THR	0	0.042	0.004	37.398	-0.008	-0.008	0.000	0.000	0.000	0.000
310	B	341	LYS	1	0.979	0.999	40.435	-7.211	-7.211	0.000	0.000	0.000	0.000
311	B	342	VAL	0	0.039	0.019	43.792	-0.091	-0.091	0.000	0.000	0.000	0.000
312	B	343	MET	0	0.015	0.007	38.963	-0.062	-0.062	0.000	0.000	0.000	0.000
313	B	344	ASP	-1	-0.741	-0.810	40.507	7.794	7.794	0.000	0.000	0.000	0.000
314	B	345	LYS	1	0.898	0.940	43.324	-6.258	-6.258	0.000	0.000	0.000	0.000
315	B	346	TYR	0	0.018	0.001	45.669	-0.049	-0.049	0.000	0.000	0.000	0.000
316	B	347	THR	0	0.016	-0.001	42.000	-0.052	-0.052	0.000	0.000	0.000	0.000
317	B	348	PHE	0	-0.036	0.000	45.214	-0.031	-0.031	0.000	0.000	0.000	0.000
318	B	349	GLU	-1	-0.758	-0.856	46.982	5.906	5.906	0.000	0.000	0.000	0.000
319	B	350	LEU	0	0.002	0.017	46.621	-0.110	-0.110	0.000	0.000	0.000	0.000
320	B	351	SER	0	0.000	-0.025	45.903	-0.046	-0.046	0.000	0.000	0.000	0.000
321	B	352	ARG	1	0.808	0.901	48.253	-6.008	-6.008	0.000	0.000	0.000	0.000
322	B	353	ARG	1	0.800	0.877	51.181	-5.893	-5.893	0.000	0.000	0.000	0.000
323	B	354	THR	0	-0.022	-0.007	50.196	-0.124	-0.124	0.000	0.000	0.000	0.000
324	B	355	HIS	0	-0.055	-0.023	50.759	0.091	0.091	0.000	0.000	0.000	0.000
325	B	356	LEU	0	0.041	0.019	47.367	-0.042	-0.042	0.000	0.000	0.000	0.000
326	B	357	PRO	0	0.036	0.029	45.060	0.067	0.067	0.000	0.000	0.000	0.000
327	B	358	GLU	-1	-0.699	-0.788	38.973	7.995	7.995	0.000	0.000	0.000	0.000
328	B	359	VAL	0	0.015	0.019	39.060	0.077	0.077	0.000	0.000	0.000	0.000
329	B	360	PHE	0	0.021	0.002	40.840	0.080	0.080	0.000	0.000	0.000	0.000
330	B	361	LEU	0	0.011	0.002	43.060	0.053	0.053	0.000	0.000	0.000	0.000
331	B	362	SER	0	-0.013	-0.046	37.985	0.034	0.034	0.000	0.000	0.000	0.000
332	B	363	LYS	1	0.751	0.882	38.182	-7.727	-7.727	0.000	0.000	0.000	0.000
333	B	364	VAL	0	0.015	0.012	39.808	0.063	0.063	0.000	0.000	0.000	0.000
334	B	365	LEU	0	0.016	0.002	41.134	-0.020	-0.020	0.000	0.000	0.000	0.000
335	B	366	GLU	-1	-0.856	-0.907	34.053	8.850	8.850	0.000	0.000	0.000	0.000
336	B	367	PRO	0	-0.008	-0.004	38.381	0.053	0.053	0.000	0.000	0.000	0.000
337	B	368	THR	0	-0.003	-0.014	39.649	-0.118	-0.118	0.000	0.000	0.000	0.000
338	B	369	LEU	0	-0.009	-0.020	39.998	-0.087	-0.087	0.000	0.000	0.000	0.000
339	B	370	LYS	1	0.866	0.933	35.420	-8.333	-8.333	0.000	0.000	0.000	0.000
340	B	371	SER	0	0.014	0.011	39.092	-0.018	-0.018	0.000	0.000	0.000	0.000
341	B	372	LEU	0	0.010	-0.006	42.123	-0.081	-0.081	0.000	0.000	0.000	0.000
342	B	373	GLY	0	0.042	0.021	40.112	-0.075	-0.075	0.000	0.000	0.000	0.000
343	B	374	GLU	-1	-0.868	-0.916	39.227	7.780	7.780	0.000	0.000	0.000	0.000
344	B	375	CYS	0	-0.065	-0.017	41.328	-0.099	-0.099	0.000	0.000	0.000	0.000
345	B	377	ASP	-1	-0.935	-0.963	38.466	7.762	7.762	0.000	0.000	0.000	0.000
346	B	378	VAL	0	-0.024	-0.010	41.489	0.014	0.014	0.000	0.000	0.000	0.000
347	B	379	GLU	-1	-0.960	-0.974	44.505	6.245	6.245	0.000	0.000	0.000	0.000
348	B	380	ASP	-1	-0.791	-0.881	47.470	5.875	5.875	0.000	0.000	0.000	0.000
349	B	381	SER	0	0.001	-0.023	46.213	0.015	0.015	0.000	0.000	0.000	0.000
350	B	382	THR	0	-0.004	0.003	48.617	0.031	0.031	0.000	0.000	0.000	0.000
351	B	383	THR	0	-0.023	-0.027	52.022	-0.092	-0.092	0.000	0.000	0.000	0.000
352	B	385	PHE	0	0.040	-0.002	45.998	-0.008	-0.008	0.000	0.000	0.000	0.000
353	B	386	ASN	0	-0.063	-0.036	50.252	-0.080	-0.080	0.000	0.000	0.000	0.000
354	B	387	ALA	0	-0.030	0.001	50.881	-0.084	-0.084	0.000	0.000	0.000	0.000
355	B	388	LYS	1	0.863	0.913	43.165	-7.087	-7.087	0.000	0.000	0.000	0.000
356	B	389	GLY	0	0.015	0.014	49.832	0.011	0.011	0.000	0.000	0.000	0.000
357	B	390	PRO	0	-0.009	-0.011	51.801	0.003	0.003	0.000	0.000	0.000	0.000
358	B	391	LEU	0	-0.047	-0.020	50.181	-0.048	-0.048	0.000	0.000	0.000	0.000
359	B	392	LEU	0	0.064	0.028	45.281	0.025	0.025	0.000	0.000	0.000	0.000
360	B	393	LYS	1	0.822	0.917	49.151	-5.621	-5.621	0.000	0.000	0.000	0.000
361	B	394	LYS	1	0.928	0.968	52.021	-5.749	-5.749	0.000	0.000	0.000	0.000
362	B	395	GLU	-1	-0.946	-0.980	47.371	6.506	6.506	0.000	0.000	0.000	0.000
363	B	396	LEU	0	0.001	0.006	46.803	0.046	0.046	0.000	0.000	0.000	0.000
364	B	397	SER	0	0.055	0.020	49.252	0.023	0.023	0.000	0.000	0.000	0.000
365	B	398	SER	0	0.047	0.047	51.195	-0.004	-0.004	0.000	0.000	0.000	0.000
366	B	399	PHE	0	-0.037	-0.013	43.713	-0.024	-0.024	0.000	0.000	0.000	0.000
367	B	400	ILE	0	0.034	0.002	49.096	0.029	0.029	0.000	0.000	0.000	0.000
368	B	401	ASP	-1	-0.896	-0.944	50.513	5.619	5.619	0.000	0.000	0.000	0.000
369	B	402	LYS	1	0.831	0.898	50.055	-6.152	-6.152	0.000	0.000	0.000	0.000
370	B	403	GLY	0	0.040	0.021	49.239	-0.005	-0.005	0.000	0.000	0.000	0.000
371	B	404	GLN	0	-0.035	-0.034	49.880	-0.055	-0.055	0.000	0.000	0.000	0.000
372	B	405	GLU	-1	-0.823	-0.880	52.917	5.521	5.521	0.000	0.000	0.000	0.000
373	B	406	LEU	0	-0.061	-0.038	48.048	-0.052	-0.052	0.000	0.000	0.000	0.000
374	B	407	CYS	0	-0.057	-0.020	44.118	0.032	0.032	0.000	0.000	0.000	0.000
375	B	408	ALA	0	0.028	0.026	51.805	-0.050	-0.050	0.000	0.000	0.000	0.000
376	B	409	ASP	-1	-0.828	-0.927	55.569	5.228	5.228	0.000	0.000	0.000	0.000
377	B	410	TYR	0	-0.064	-0.012	48.554	-0.058	-0.058	0.000	0.000	0.000	0.000
378	B	411	SER	0	-0.015	-0.028	51.841	0.043	0.043	0.000	0.000	0.000	0.000
379	B	412	GLU	-1	-0.835	-0.893	53.671	5.615	5.615	0.000	0.000	0.000	0.000
380	B	413	ASN	0	-0.087	-0.049	56.544	-0.227	-0.227	0.000	0.000	0.000	0.000
381	B	414	THR	0	0.059	0.038	56.075	0.096	0.096	0.000	0.000	0.000	0.000
382	B	415	PHE	0	0.147	0.053	51.734	-0.077	-0.077	0.000	0.000	0.000	0.000
383	B	416	THR	0	-0.024	-0.025	55.366	-0.016	-0.016	0.000	0.000	0.000	0.000
384	B	417	GLU	-1	-0.806	-0.884	58.464	4.891	4.891	0.000	0.000	0.000	0.000
385	B	418	TYR	0	0.035	0.026	53.147	-0.026	-0.026	0.000	0.000	0.000	0.000
386	B	419	LYS	1	0.924	0.957	54.602	-5.708	-5.708	0.000	0.000	0.000	0.000
387	B	420	LYS	1	0.779	0.880	58.171	-4.953	-4.953	0.000	0.000	0.000	0.000
388	B	421	LYS	1	0.868	0.930	60.479	-5.181	-5.181	0.000	0.000	0.000	0.000
389	B	422	LEU	0	-0.031	-0.001	55.174	-0.036	-0.036	0.000	0.000	0.000	0.000
390	B	423	ALA	0	-0.001	-0.010	59.272	-0.022	-0.022	0.000	0.000	0.000	0.000
391	B	424	GLU	-1	-0.845	-0.896	61.519	4.721	4.721	0.000	0.000	0.000	0.000
392	B	425	ARG	1	0.935	0.976	56.464	-5.471	-5.471	0.000	0.000	0.000	0.000
393	B	426	LEU	0	-0.026	-0.019	57.197	-0.007	-0.007	0.000	0.000	0.000	0.000
394	B	427	LYS	1	0.813	0.870	61.444	-4.772	-4.772	0.000	0.000	0.000	0.000
395	B	428	ALA	0	-0.031	-0.005	64.995	-0.051	-0.051	0.000	0.000	0.000	0.000
396	B	429	LYS	1	0.858	0.935	57.856	-5.399	-5.399	0.000	0.000	0.000	0.000
397	B	430	LEU	0	-0.059	-0.024	59.923	0.020	0.020	0.000	0.000	0.000	0.000
398	B	431	PRO	0	0.024	0.005	64.472	-0.009	-0.009	0.000	0.000	0.000	0.000
399	B	432	ASP	-1	-0.922	-0.952	67.156	4.498	4.498	0.000	0.000	0.000	0.000
400	B	433	ALA	0	-0.056	-0.004	63.349	0.022	0.022	0.000	0.000	0.000	0.000
401	B	434	THR	0	-0.009	-0.042	64.224	-0.049	-0.049	0.000	0.000	0.000	0.000
402	B	435	PRO	0	0.022	-0.020	64.191	0.076	0.076	0.000	0.000	0.000	0.000
403	B	436	LYS	1	0.903	0.944	61.555	-4.857	-4.857	0.000	0.000	0.000	0.000
404	B	437	GLU	-1	-0.797	-0.857	59.908	5.088	5.088	0.000	0.000	0.000	0.000
405	B	438	LEU	0	0.054	0.025	59.175	0.101	0.101	0.000	0.000	0.000	0.000
406	B	439	ALA	0	-0.042	-0.018	59.161	0.077	0.077	0.000	0.000	0.000	0.000
407	B	440	LYS	1	0.949	0.966	55.427	-5.321	-5.321	0.000	0.000	0.000	0.000
408	B	441	LEU	0	0.014	0.024	54.458	0.128	0.128	0.000	0.000	0.000	0.000
409	B	442	VAL	0	0.034	0.017	54.580	0.095	0.095	0.000	0.000	0.000	0.000
410	B	443	ASN	0	-0.049	-0.011	51.435	0.065	0.065	0.000	0.000	0.000	0.000
411	B	444	LYS	1	0.977	0.990	49.950	-6.042	-6.042	0.000	0.000	0.000	0.000
412	B	445	ARG	1	0.784	0.886	49.789	-5.907	-5.907	0.000	0.000	0.000	0.000
413	B	446	SER	0	-0.046	-0.049	50.926	0.063	0.063	0.000	0.000	0.000	0.000
414	B	447	ASP	-1	-0.914	-0.951	46.234	6.753	6.753	0.000	0.000	0.000	0.000
415	B	448	PHE	0	0.072	0.042	44.013	0.117	0.117	0.000	0.000	0.000	0.000
416	B	449	ALA	0	0.016	-0.011	46.329	0.109	0.109	0.000	0.000	0.000	0.000
417	B	450	SER	0	-0.103	-0.058	47.524	0.056	0.056	0.000	0.000	0.000	0.000
418	B	451	ASN	0	0.006	-0.002	42.624	0.225	0.225	0.000	0.000	0.000	0.000
419	B	452	CYS	0	-0.058	-0.030	36.834	0.021	0.021	0.000	0.000	0.000	0.000
420	B	454	SER	0	0.018	0.010	44.879	-0.186	-0.186	0.000	0.000	0.000	0.000
421	B	455	ILE	0	-0.022	-0.006	43.544	0.124	0.124	0.000	0.000	0.000	0.000
422	B	456	ASN	0	-0.088	-0.059	40.394	0.210	0.210	0.000	0.000	0.000	0.000
423	B	457	SER	0	-0.008	-0.008	40.143	0.047	0.047	0.000	0.000	0.000	0.000
424	B	458	PRO	0	-0.008	0.004	36.625	0.120	0.120	0.000	0.000	0.000	0.000
425	B	459	PRO	0	0.023	0.000	33.939	-0.080	-0.080	0.000	0.000	0.000	0.000
426	B	460	LEU	0	-0.026	-0.016	29.512	-0.034	-0.034	0.000	0.000	0.000	0.000
427	B	461	TYR	0	-0.004	0.000	33.963	-0.058	-0.058	0.000	0.000	0.000	0.000
428	B	463	ASP	-1	-0.876	-0.913	35.845	8.140	8.140	0.000	0.000	0.000	0.000
429	B	464	SER	0	0.055	0.012	36.838	-0.067	-0.067	0.000	0.000	0.000	0.000
430	B	465	GLU	-1	-0.934	-0.968	38.642	7.163	7.163	0.000	0.000	0.000	0.000
431	B	466	ILE	0	-0.038	-0.023	41.133	-0.230	-0.230	0.000	0.000	0.000	0.000
432	B	467	ASP	-1	-0.856	-0.905	39.342	7.479	7.479	0.000	0.000	0.000	0.000
433	B	468	ALA	0	-0.085	-0.054	42.633	-0.178	-0.178	0.000	0.000	0.000	0.000
434	B	469	GLU	-1	-0.720	-0.852	44.736	6.062	6.062	0.000	0.000	0.000	0.000
435	B	470	LEU	0	-0.020	0.008	44.445	-0.184	-0.184	0.000	0.000	0.000	0.000
436	B	471	LYS	1	0.876	0.946	43.605	-7.018	-7.018	0.000	0.000	0.000	0.000
437	B	472	ASN	0	-0.096	-0.050	49.353	-0.211	-0.211	0.000	0.000	0.000	0.000
438	B	473	ILE	0	0.000	0.004	51.407	-0.051	-0.051	0.000	0.000	0.000	0.000
439	B	474	LEU	0	-0.063	-0.052	54.180	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:22:ASP)