FMO DATABASE

FMODB ID: YV5G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7871200.100056
FMO2-HF: Nuclear repulsion	7687119.617873
FMO2-HF: Total energy	-184080.482183
FMO2-MP2: Total energy	-184594.96139

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.
15.417	12.068	27.933	-12.527	-12.058	0.092

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 : -0.777 / q_NPA : -0.876

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	-0.883	-0.938	3.756	26.836	28.632	0.005	-0.722	-1.078	0.003
4	B	25	LYS	1	0.884	0.950	2.624	-47.113	-45.674	0.833	-0.703	-1.570	0.001
5	B	26	ASN	0	-0.002	-0.003	1.987	-26.257	-26.870	8.024	-3.493	-3.918	0.040
6	B	27	LYS	1	0.912	0.965	5.678	-33.535	-33.434	-0.001	-0.005	-0.095	0.000
7	B	28	VAL	0	0.005	0.001	8.015	-3.688	-3.688	0.000	0.000	0.000	0.000
8	B	29	CYS	0	0.012	0.029	7.845	1.630	1.630	0.000	0.000	0.000	0.000
9	B	30	LYS	1	0.858	0.932	9.652	-25.100	-25.100	0.000	0.000	0.000	0.000
10	B	31	GLU	-1	-0.823	-0.917	11.576	20.001	20.001	0.000	0.000	0.000	0.000
11	B	32	PHE	0	-0.003	-0.006	13.055	-1.965	-1.965	0.000	0.000	0.000	0.000
12	B	33	SER	0	-0.054	-0.041	13.004	-1.583	-1.583	0.000	0.000	0.000	0.000
13	B	34	HIS	0	-0.063	-0.022	15.516	-0.768	-0.768	0.000	0.000	0.000	0.000
14	B	35	LEU	0	-0.033	-0.014	17.397	-1.042	-1.042	0.000	0.000	0.000	0.000
15	B	36	GLY	0	0.031	0.032	18.499	-0.984	-0.984	0.000	0.000	0.000	0.000
16	B	37	LYS	1	0.837	0.894	19.077	-15.023	-15.023	0.000	0.000	0.000	0.000
17	B	38	GLU	-1	-0.801	-0.869	20.126	11.613	11.613	0.000	0.000	0.000	0.000
18	B	39	ASP	-1	-0.757	-0.853	21.889	12.955	12.955	0.000	0.000	0.000	0.000
19	B	40	PHE	0	0.043	0.027	13.026	0.046	0.046	0.000	0.000	0.000	0.000
20	B	41	THR	0	-0.018	-0.028	18.483	0.455	0.455	0.000	0.000	0.000	0.000
21	B	42	SER	0	-0.015	-0.015	20.370	-0.349	-0.349	0.000	0.000	0.000	0.000
22	B	43	LEU	0	0.005	0.004	17.120	-0.216	-0.216	0.000	0.000	0.000	0.000
23	B	44	SER	0	-0.020	-0.025	16.983	0.486	0.486	0.000	0.000	0.000	0.000
24	B	45	LEU	0	0.003	0.010	18.597	0.038	0.038	0.000	0.000	0.000	0.000
25	B	46	VAL	0	0.027	0.032	22.039	-0.228	-0.228	0.000	0.000	0.000	0.000
26	B	47	LEU	0	-0.041	-0.022	14.398	-0.037	-0.037	0.000	0.000	0.000	0.000
27	B	48	TYR	0	-0.005	-0.031	13.186	0.452	0.452	0.000	0.000	0.000	0.000
28	B	49	SER	0	0.023	-0.010	19.569	-0.454	-0.454	0.000	0.000	0.000	0.000
29	B	50	ARG	1	0.752	0.851	19.403	-14.236	-14.236	0.000	0.000	0.000	0.000
30	B	51	LYS	1	0.877	0.960	13.869	-18.650	-18.650	0.000	0.000	0.000	0.000
31	B	52	PHE	0	-0.018	-0.013	18.748	0.004	0.004	0.000	0.000	0.000	0.000
32	B	53	PRO	0	0.040	0.020	23.535	-0.292	-0.292	0.000	0.000	0.000	0.000
33	B	54	SER	0	-0.035	-0.017	26.837	-0.389	-0.389	0.000	0.000	0.000	0.000
34	B	55	GLY	0	-0.020	0.004	26.157	-0.149	-0.149	0.000	0.000	0.000	0.000
35	B	56	THR	0	0.007	-0.031	27.207	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	57	PHE	0	0.025	0.022	27.746	0.388	0.388	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.825	-0.894	27.655	11.001	11.001	0.000	0.000	0.000	0.000
38	B	59	GLN	0	0.064	0.041	25.541	0.176	0.176	0.000	0.000	0.000	0.000
39	B	60	VAL	0	-0.011	-0.003	22.234	0.645	0.645	0.000	0.000	0.000	0.000
40	B	61	SER	0	0.016	-0.004	22.541	0.712	0.712	0.000	0.000	0.000	0.000
41	B	62	GLN	0	-0.064	-0.016	23.685	0.712	0.712	0.000	0.000	0.000	0.000
42	B	63	LEU	0	0.016	0.012	17.248	0.526	0.526	0.000	0.000	0.000	0.000
43	B	64	VAL	0	-0.014	-0.006	18.520	0.989	0.989	0.000	0.000	0.000	0.000
44	B	65	LYS	1	0.844	0.911	18.534	-11.566	-11.566	0.000	0.000	0.000	0.000
45	B	66	GLU	-1	-0.793	-0.888	18.096	14.457	14.457	0.000	0.000	0.000	0.000
46	B	67	VAL	0	0.026	0.009	13.374	1.060	1.060	0.000	0.000	0.000	0.000
47	B	68	VAL	0	0.001	0.003	13.973	1.574	1.574	0.000	0.000	0.000	0.000
48	B	69	SER	0	0.003	0.013	15.562	0.749	0.749	0.000	0.000	0.000	0.000
49	B	70	LEU	0	-0.068	-0.038	11.543	0.399	0.399	0.000	0.000	0.000	0.000
50	B	71	THR	0	-0.010	-0.008	10.909	1.761	1.761	0.000	0.000	0.000	0.000
51	B	72	GLU	-1	-0.811	-0.895	11.995	16.801	16.801	0.000	0.000	0.000	0.000
52	B	73	ALA	0	-0.045	-0.024	14.194	0.388	0.388	0.000	0.000	0.000	0.000
53	B	74	CYS	0	-0.075	-0.033	8.499	-2.559	-2.559	0.000	0.000	0.000	0.000
54	B	76	ALA	0	-0.019	0.005	10.271	-0.681	-0.681	0.000	0.000	0.000	0.000
55	B	77	GLU	-1	-0.944	-0.982	11.515	20.180	20.180	0.000	0.000	0.000	0.000
56	B	78	GLY	0	-0.035	-0.019	12.200	-0.797	-0.797	0.000	0.000	0.000	0.000
57	B	79	ALA	0	-0.016	0.006	10.334	-1.143	-1.143	0.000	0.000	0.000	0.000
58	B	80	ASP	-1	-0.881	-0.954	10.437	25.803	25.803	0.000	0.000	0.000	0.000
59	B	81	PRO	0	0.001	-0.007	7.210	1.432	1.432	0.000	0.000	0.000	0.000
60	B	82	ASP	-1	-0.842	-0.902	6.499	34.549	34.549	0.000	0.000	0.000	0.000
61	B	84	TYR	0	0.012	-0.044	1.654	-29.279	-35.351	19.072	-7.604	-5.397	0.048
62	B	85	ASP	-1	-0.870	-0.926	6.199	30.970	30.970	0.000	0.000	0.000	0.000
63	B	86	THR	0	-0.002	0.003	7.913	-3.260	-3.260	0.000	0.000	0.000	0.000
64	B	87	ARG	1	0.865	0.907	11.203	-21.308	-21.308	0.000	0.000	0.000	0.000
65	B	88	THR	0	0.019	0.002	8.701	-1.876	-1.876	0.000	0.000	0.000	0.000
66	B	89	SER	0	-0.003	0.023	11.817	-1.628	-1.628	0.000	0.000	0.000	0.000
67	B	90	ALA	0	0.011	0.000	13.658	-1.291	-1.291	0.000	0.000	0.000	0.000
68	B	91	LEU	0	0.001	0.000	14.721	-1.049	-1.049	0.000	0.000	0.000	0.000
69	B	92	SER	0	-0.022	-0.007	14.087	-0.769	-0.769	0.000	0.000	0.000	0.000
70	B	93	ALA	0	-0.016	-0.014	16.726	-0.787	-0.787	0.000	0.000	0.000	0.000
71	B	94	LYS	1	0.825	0.892	19.539	-14.047	-14.047	0.000	0.000	0.000	0.000
72	B	95	SER	0	-0.031	-0.017	18.825	-0.621	-0.621	0.000	0.000	0.000	0.000
73	B	96	CYS	0	-0.081	-0.037	21.287	0.233	0.233	0.000	0.000	0.000	0.000
74	B	97	GLU	-1	-0.877	-0.911	23.612	10.072	10.072	0.000	0.000	0.000	0.000
75	B	98	SER	0	-0.059	-0.045	26.259	-0.178	-0.178	0.000	0.000	0.000	0.000
76	B	99	ASN	0	-0.068	-0.049	29.543	-0.368	-0.368	0.000	0.000	0.000	0.000
77	B	100	SER	0	0.005	0.000	23.755	0.071	0.071	0.000	0.000	0.000	0.000
78	B	101	PRO	0	-0.014	-0.002	24.383	-0.155	-0.155	0.000	0.000	0.000	0.000
79	B	102	PHE	0	-0.015	-0.011	19.099	0.293	0.293	0.000	0.000	0.000	0.000
80	B	103	PRO	0	-0.046	-0.001	21.735	-0.510	-0.510	0.000	0.000	0.000	0.000
81	B	104	VAL	0	0.025	-0.004	22.092	0.537	0.537	0.000	0.000	0.000	0.000
82	B	105	HIS	0	0.028	0.033	19.478	-0.326	-0.326	0.000	0.000	0.000	0.000
83	B	106	PRO	0	0.026	0.011	23.456	-0.114	-0.114	0.000	0.000	0.000	0.000
84	B	107	GLY	0	0.036	0.023	24.812	0.256	0.256	0.000	0.000	0.000	0.000
85	B	108	THR	0	0.012	-0.026	21.197	0.310	0.310	0.000	0.000	0.000	0.000
86	B	109	ALA	0	0.019	-0.006	23.302	0.185	0.185	0.000	0.000	0.000	0.000
87	B	110	GLU	-1	-0.833	-0.900	25.928	10.408	10.408	0.000	0.000	0.000	0.000
88	B	111	CYS	0	-0.032	-0.017	15.354	-0.206	-0.206	0.000	0.000	0.000	0.000
89	B	113	THR	0	-0.051	-0.006	23.411	0.021	0.021	0.000	0.000	0.000	0.000
90	B	114	LYS	1	0.862	0.933	21.918	-11.463	-11.463	0.000	0.000	0.000	0.000
91	B	115	GLU	-1	-0.823	-0.899	20.994	12.548	12.548	0.000	0.000	0.000	0.000
92	B	116	GLY	0	-0.001	-0.006	17.627	0.264	0.264	0.000	0.000	0.000	0.000
93	B	117	LEU	0	0.014	-0.016	12.697	0.421	0.421	0.000	0.000	0.000	0.000
94	B	118	GLU	-1	-0.920	-0.942	15.791	13.290	13.290	0.000	0.000	0.000	0.000
95	B	119	ARG	1	0.844	0.905	17.830	-13.409	-13.409	0.000	0.000	0.000	0.000
96	B	120	LYS	1	0.814	0.893	8.768	-26.022	-26.022	0.000	0.000	0.000	0.000
97	B	121	LEU	0	-0.009	0.006	13.820	0.771	0.771	0.000	0.000	0.000	0.000
98	B	123	MET	0	0.005	-0.020	16.545	-0.508	-0.508	0.000	0.000	0.000	0.000
99	B	124	ALA	0	-0.050	-0.010	13.075	-0.041	-0.041	0.000	0.000	0.000	0.000
100	B	125	ALA	0	-0.023	-0.006	14.966	0.219	0.219	0.000	0.000	0.000	0.000
101	B	126	LEU	0	-0.059	-0.006	17.970	-0.812	-0.812	0.000	0.000	0.000	0.000
102	B	127	LYS	1	0.943	0.973	19.699	-11.177	-11.177	0.000	0.000	0.000	0.000
103	B	128	HIS	0	0.004	-0.002	20.887	0.233	0.233	0.000	0.000	0.000	0.000
104	B	129	GLN	0	-0.030	-0.027	22.794	-0.061	-0.061	0.000	0.000	0.000	0.000
105	B	130	PRO	0	0.005	0.001	26.364	-0.030	-0.030	0.000	0.000	0.000	0.000
106	B	131	GLN	0	0.076	0.055	28.066	-0.376	-0.376	0.000	0.000	0.000	0.000
107	B	132	GLU	-1	-0.792	-0.909	30.825	8.785	8.785	0.000	0.000	0.000	0.000
108	B	133	PHE	0	-0.038	-0.023	33.974	-0.208	-0.208	0.000	0.000	0.000	0.000
109	B	134	PRO	0	-0.045	-0.016	33.700	0.035	0.035	0.000	0.000	0.000	0.000
110	B	135	THR	0	-0.004	-0.017	35.320	-0.197	-0.197	0.000	0.000	0.000	0.000
111	B	136	TYR	0	-0.092	-0.039	34.524	-0.056	-0.056	0.000	0.000	0.000	0.000
112	B	137	VAL	0	-0.004	-0.004	36.585	-0.165	-0.165	0.000	0.000	0.000	0.000
113	B	138	GLU	-1	-0.785	-0.843	38.671	8.145	8.145	0.000	0.000	0.000	0.000
114	B	139	PRO	0	0.009	0.011	39.345	-0.198	-0.198	0.000	0.000	0.000	0.000
115	B	140	THR	0	-0.031	-0.057	42.453	-0.020	-0.020	0.000	0.000	0.000	0.000
116	B	141	ASN	0	0.028	-0.009	44.086	0.225	0.225	0.000	0.000	0.000	0.000
117	B	142	ASP	-1	-0.924	-0.948	44.713	6.677	6.677	0.000	0.000	0.000	0.000
118	B	143	GLU	-1	-0.799	-0.867	43.432	7.107	7.107	0.000	0.000	0.000	0.000
119	B	144	ILE	0	-0.002	0.005	39.455	0.153	0.153	0.000	0.000	0.000	0.000
120	B	145	CYS	0	-0.036	-0.012	40.739	-0.069	-0.069	0.000	0.000	0.000	0.000
121	B	146	GLU	-1	-0.766	-0.860	42.677	6.948	6.948	0.000	0.000	0.000	0.000
122	B	147	ALA	0	-0.012	-0.001	38.883	0.049	0.049	0.000	0.000	0.000	0.000
123	B	148	PHE	0	0.011	-0.001	35.189	0.146	0.146	0.000	0.000	0.000	0.000
124	B	149	ARG	1	0.812	0.876	38.759	-6.875	-6.875	0.000	0.000	0.000	0.000
125	B	150	LYS	1	0.783	0.895	40.839	-7.132	-7.132	0.000	0.000	0.000	0.000
126	B	151	ASP	-1	-0.798	-0.904	34.388	9.295	9.295	0.000	0.000	0.000	0.000
127	B	152	PRO	0	0.001	0.010	34.727	0.139	0.139	0.000	0.000	0.000	0.000
128	B	153	LYS	1	0.784	0.878	29.065	-10.413	-10.413	0.000	0.000	0.000	0.000
129	B	154	GLU	-1	-0.901	-0.960	30.711	9.437	9.437	0.000	0.000	0.000	0.000
130	B	155	TYR	0	0.108	0.051	32.222	0.192	0.192	0.000	0.000	0.000	0.000
131	B	156	ALA	0	-0.019	-0.014	30.295	0.077	0.077	0.000	0.000	0.000	0.000
132	B	157	ASN	0	-0.039	-0.041	26.549	0.614	0.614	0.000	0.000	0.000	0.000
133	B	158	GLN	0	-0.010	-0.006	28.854	0.219	0.219	0.000	0.000	0.000	0.000
134	B	159	PHE	0	0.033	0.020	31.239	0.123	0.123	0.000	0.000	0.000	0.000
135	B	160	MET	0	-0.042	-0.020	26.371	0.226	0.226	0.000	0.000	0.000	0.000
136	B	161	TRP	0	0.008	0.021	26.284	0.118	0.118	0.000	0.000	0.000	0.000
137	B	162	GLU	-1	-0.839	-0.906	27.816	8.859	8.859	0.000	0.000	0.000	0.000
138	B	163	TYR	0	0.015	0.005	29.216	0.019	0.019	0.000	0.000	0.000	0.000
139	B	164	SER	0	-0.028	-0.042	24.856	0.098	0.098	0.000	0.000	0.000	0.000
140	B	165	THR	0	-0.055	-0.023	26.191	0.177	0.177	0.000	0.000	0.000	0.000
141	B	166	ASN	0	-0.051	-0.038	27.897	-0.317	-0.317	0.000	0.000	0.000	0.000
142	B	167	TYR	0	-0.005	-0.022	29.523	-0.251	-0.251	0.000	0.000	0.000	0.000
143	B	168	GLY	0	0.067	0.037	25.428	0.190	0.190	0.000	0.000	0.000	0.000
144	B	169	GLN	0	0.004	-0.003	23.756	0.501	0.501	0.000	0.000	0.000	0.000
145	B	170	ALA	0	0.010	0.015	26.072	-0.054	-0.054	0.000	0.000	0.000	0.000
146	B	171	PRO	0	0.026	0.026	23.366	0.418	0.418	0.000	0.000	0.000	0.000
147	B	172	LEU	0	0.009	0.012	17.852	-0.175	-0.175	0.000	0.000	0.000	0.000
148	B	173	SER	0	-0.014	-0.017	21.886	-0.286	-0.286	0.000	0.000	0.000	0.000
149	B	174	LEU	0	0.018	0.026	23.451	-0.351	-0.351	0.000	0.000	0.000	0.000
150	B	175	LEU	0	-0.003	0.013	23.811	-0.326	-0.326	0.000	0.000	0.000	0.000
151	B	176	VAL	0	0.013	0.015	21.483	-0.283	-0.283	0.000	0.000	0.000	0.000
152	B	177	SER	0	-0.030	-0.029	24.937	-0.444	-0.444	0.000	0.000	0.000	0.000
153	B	178	TYR	0	0.033	0.035	27.726	-0.485	-0.485	0.000	0.000	0.000	0.000
154	B	179	THR	0	-0.015	-0.029	27.184	-0.219	-0.219	0.000	0.000	0.000	0.000
155	B	180	LYS	1	0.853	0.897	25.322	-12.621	-12.621	0.000	0.000	0.000	0.000
156	B	181	SER	0	-0.033	-0.037	29.388	-0.295	-0.295	0.000	0.000	0.000	0.000
157	B	182	TYR	0	-0.052	-0.050	32.599	-0.268	-0.268	0.000	0.000	0.000	0.000
158	B	183	LEU	0	0.018	0.010	29.849	-0.293	-0.293	0.000	0.000	0.000	0.000
159	B	184	SER	0	0.008	0.018	33.555	-0.148	-0.148	0.000	0.000	0.000	0.000
160	B	185	MET	0	-0.031	0.017	35.155	-0.346	-0.346	0.000	0.000	0.000	0.000
161	B	186	VAL	0	-0.014	-0.005	36.745	-0.261	-0.261	0.000	0.000	0.000	0.000
162	B	187	GLY	0	0.012	0.008	37.145	-0.205	-0.205	0.000	0.000	0.000	0.000
163	B	188	SER	0	-0.032	-0.024	38.281	-0.262	-0.262	0.000	0.000	0.000	0.000
164	B	189	CYS	0	-0.011	0.004	40.695	-0.154	-0.154	0.000	0.000	0.000	0.000
165	B	191	THR	0	-0.054	-0.028	41.736	-0.112	-0.112	0.000	0.000	0.000	0.000
166	B	192	SER	0	-0.059	-0.021	44.395	-0.162	-0.162	0.000	0.000	0.000	0.000
167	B	193	ALA	0	-0.001	-0.019	46.495	-0.084	-0.084	0.000	0.000	0.000	0.000
168	B	194	SER	0	-0.018	-0.015	49.290	-0.144	-0.144	0.000	0.000	0.000	0.000
169	B	195	PRO	0	0.067	0.046	46.153	0.024	0.024	0.000	0.000	0.000	0.000
170	B	196	THR	0	-0.007	-0.007	46.715	0.144	0.144	0.000	0.000	0.000	0.000
171	B	197	VAL	0	0.009	0.007	48.544	0.032	0.032	0.000	0.000	0.000	0.000
172	B	199	PHE	0	0.092	0.007	40.498	0.077	0.077	0.000	0.000	0.000	0.000
173	B	200	LEU	0	-0.042	-0.002	44.220	0.088	0.088	0.000	0.000	0.000	0.000
174	B	201	LYS	1	0.814	0.874	43.643	-7.312	-7.312	0.000	0.000	0.000	0.000
175	B	202	GLU	-1	-0.850	-0.907	40.363	7.963	7.963	0.000	0.000	0.000	0.000
176	B	203	ARG	1	0.876	0.904	40.693	-7.407	-7.407	0.000	0.000	0.000	0.000
177	B	204	LEU	0	-0.059	-0.017	41.547	0.057	0.057	0.000	0.000	0.000	0.000
178	B	205	GLN	0	-0.037	-0.009	39.995	-0.125	-0.125	0.000	0.000	0.000	0.000
179	B	206	LEU	0	0.014	0.001	35.926	0.179	0.179	0.000	0.000	0.000	0.000
180	B	207	LYS	1	0.820	0.915	37.501	-7.179	-7.179	0.000	0.000	0.000	0.000
181	B	208	HIS	0	0.020	0.005	35.687	-0.083	-0.083	0.000	0.000	0.000	0.000
182	B	209	LEU	0	0.064	0.035	30.738	0.069	0.069	0.000	0.000	0.000	0.000
183	B	210	SER	0	0.010	0.012	33.649	0.204	0.204	0.000	0.000	0.000	0.000
184	B	211	LEU	0	0.008	0.003	35.230	0.076	0.076	0.000	0.000	0.000	0.000
185	B	212	LEU	0	0.032	0.022	31.553	0.051	0.051	0.000	0.000	0.000	0.000
186	B	213	THR	0	-0.005	-0.002	29.114	0.322	0.322	0.000	0.000	0.000	0.000
187	B	214	THR	0	-0.013	-0.021	31.193	0.116	0.116	0.000	0.000	0.000	0.000
188	B	215	LEU	0	-0.015	-0.002	33.630	0.015	0.015	0.000	0.000	0.000	0.000
189	B	216	SER	0	-0.016	-0.035	29.149	0.103	0.103	0.000	0.000	0.000	0.000
190	B	217	ASN	0	0.022	0.021	29.083	0.434	0.434	0.000	0.000	0.000	0.000
191	B	218	ARG	1	0.834	0.934	30.138	-8.954	-8.954	0.000	0.000	0.000	0.000
192	B	219	VAL	0	0.069	0.037	31.534	0.035	0.035	0.000	0.000	0.000	0.000
193	B	220	CYS	0	0.023	0.019	25.599	-0.111	-0.111	0.000	0.000	0.000	0.000
194	B	221	SER	0	-0.059	-0.031	28.090	0.147	0.147	0.000	0.000	0.000	0.000
195	B	222	GLN	0	0.008	-0.007	29.510	0.057	0.057	0.000	0.000	0.000	0.000
196	B	223	TYR	0	-0.040	-0.050	25.216	0.071	0.071	0.000	0.000	0.000	0.000
197	B	224	ALA	0	-0.038	-0.025	25.581	0.107	0.107	0.000	0.000	0.000	0.000
198	B	225	ALA	0	-0.038	-0.011	27.124	0.128	0.128	0.000	0.000	0.000	0.000
199	B	226	TYR	0	-0.049	-0.052	29.819	-0.109	-0.109	0.000	0.000	0.000	0.000
200	B	227	GLY	0	0.045	0.028	27.856	0.024	0.024	0.000	0.000	0.000	0.000
201	B	228	GLU	-1	-0.841	-0.908	27.610	10.544	10.544	0.000	0.000	0.000	0.000
202	B	229	LYS	1	0.967	0.974	29.844	-9.011	-9.011	0.000	0.000	0.000	0.000
203	B	230	LYS	1	0.853	0.932	32.473	-9.066	-9.066	0.000	0.000	0.000	0.000
204	B	231	SER	0	0.053	0.024	31.831	-0.250	-0.250	0.000	0.000	0.000	0.000
205	B	232	ARG	1	0.721	0.824	33.768	-8.560	-8.560	0.000	0.000	0.000	0.000
206	B	233	LEU	0	-0.009	-0.014	35.620	-0.219	-0.219	0.000	0.000	0.000	0.000
207	B	234	SER	0	-0.001	-0.010	36.485	-0.211	-0.211	0.000	0.000	0.000	0.000
208	B	235	ASN	0	-0.031	-0.043	35.395	-0.283	-0.283	0.000	0.000	0.000	0.000
209	B	236	LEU	0	-0.007	0.007	39.072	-0.183	-0.183	0.000	0.000	0.000	0.000
210	B	237	ILE	0	0.003	0.006	40.693	-0.204	-0.204	0.000	0.000	0.000	0.000
211	B	238	LYS	1	0.825	0.911	38.240	-7.979	-7.979	0.000	0.000	0.000	0.000
212	B	239	LEU	0	-0.003	-0.003	41.572	-0.149	-0.149	0.000	0.000	0.000	0.000
213	B	240	ALA	0	-0.007	-0.001	44.924	-0.164	-0.164	0.000	0.000	0.000	0.000
214	B	241	GLN	0	-0.016	-0.022	46.429	-0.058	-0.058	0.000	0.000	0.000	0.000
215	B	242	LYS	1	0.793	0.907	42.984	-7.261	-7.261	0.000	0.000	0.000	0.000
216	B	243	VAL	0	-0.040	-0.025	48.645	-0.132	-0.132	0.000	0.000	0.000	0.000
217	B	244	PRO	0	0.017	0.023	50.804	0.013	0.013	0.000	0.000	0.000	0.000
218	B	245	THR	0	-0.045	-0.047	52.519	-0.027	-0.027	0.000	0.000	0.000	0.000
219	B	246	ALA	0	-0.006	0.020	50.468	-0.066	-0.066	0.000	0.000	0.000	0.000
220	B	247	ASP	-1	-0.826	-0.914	51.515	5.840	5.840	0.000	0.000	0.000	0.000
221	B	248	LEU	0	-0.042	-0.021	44.849	0.122	0.122	0.000	0.000	0.000	0.000
222	B	249	GLU	-1	-0.907	-0.973	46.474	6.568	6.568	0.000	0.000	0.000	0.000
223	B	250	ASP	-1	-0.799	-0.877	47.226	6.302	6.302	0.000	0.000	0.000	0.000
224	B	251	VAL	0	0.009	-0.005	44.814	0.151	0.151	0.000	0.000	0.000	0.000
225	B	252	LEU	0	0.013	0.004	40.611	0.191	0.191	0.000	0.000	0.000	0.000
226	B	253	PRO	0	0.003	-0.005	40.755	0.251	0.251	0.000	0.000	0.000	0.000
227	B	254	LEU	0	0.009	0.017	39.936	0.235	0.235	0.000	0.000	0.000	0.000
228	B	255	ALA	0	0.021	0.009	38.685	0.201	0.201	0.000	0.000	0.000	0.000
229	B	256	GLU	-1	-0.816	-0.867	36.259	8.809	8.809	0.000	0.000	0.000	0.000
230	B	257	ASP	-1	-0.816	-0.872	35.030	8.773	8.773	0.000	0.000	0.000	0.000
231	B	258	ILE	0	0.004	-0.007	34.387	0.255	0.255	0.000	0.000	0.000	0.000
232	B	259	THR	0	-0.016	-0.026	31.590	0.294	0.294	0.000	0.000	0.000	0.000
233	B	260	ASN	0	-0.054	-0.037	30.597	0.562	0.562	0.000	0.000	0.000	0.000
234	B	261	ILE	0	-0.013	0.000	29.687	0.392	0.392	0.000	0.000	0.000	0.000
235	B	262	LEU	0	-0.022	-0.023	29.227	0.336	0.336	0.000	0.000	0.000	0.000
236	B	263	SER	0	0.006	0.001	26.289	0.409	0.409	0.000	0.000	0.000	0.000
237	B	264	LYS	1	0.801	0.887	24.883	-10.598	-10.598	0.000	0.000	0.000	0.000
238	B	265	CYS	0	-0.108	-0.047	25.064	0.324	0.324	0.000	0.000	0.000	0.000
239	B	267	GLU	-1	-0.804	-0.874	19.379	14.948	14.948	0.000	0.000	0.000	0.000
240	B	268	SER	0	0.002	0.001	20.205	0.097	0.097	0.000	0.000	0.000	0.000
241	B	269	ALA	0	-0.040	-0.015	16.780	-0.160	-0.160	0.000	0.000	0.000	0.000
242	B	270	SER	0	-0.009	-0.020	18.780	0.100	0.100	0.000	0.000	0.000	0.000
243	B	271	GLU	-1	-0.829	-0.911	21.023	11.616	11.616	0.000	0.000	0.000	0.000
244	B	272	ASP	-1	-0.733	-0.865	23.656	11.294	11.294	0.000	0.000	0.000	0.000
245	B	274	MET	0	0.047	0.042	28.532	-0.507	-0.507	0.000	0.000	0.000	0.000
246	B	275	ALA	0	-0.054	-0.047	30.595	-0.403	-0.403	0.000	0.000	0.000	0.000
247	B	276	LYS	1	0.747	0.877	28.268	-11.450	-11.450	0.000	0.000	0.000	0.000
248	B	277	GLU	-1	-0.763	-0.875	30.683	9.950	9.950	0.000	0.000	0.000	0.000
249	B	278	LEU	0	-0.027	-0.011	33.659	-0.312	-0.312	0.000	0.000	0.000	0.000
250	B	279	PRO	0	-0.014	-0.018	36.099	-0.272	-0.272	0.000	0.000	0.000	0.000
251	B	280	GLU	-1	-0.787	-0.871	37.779	7.589	7.589	0.000	0.000	0.000	0.000
252	B	281	HIS	1	0.811	0.903	37.147	-8.334	-8.334	0.000	0.000	0.000	0.000
253	B	282	THR	0	-0.073	-0.059	39.203	-0.201	-0.201	0.000	0.000	0.000	0.000
254	B	283	VAL	0	0.010	0.023	42.363	-0.186	-0.186	0.000	0.000	0.000	0.000
255	B	284	LYS	1	0.877	0.919	38.817	-8.238	-8.238	0.000	0.000	0.000	0.000
256	B	285	LEU	0	-0.019	-0.017	41.637	-0.118	-0.118	0.000	0.000	0.000	0.000
257	B	286	CYS	0	-0.060	-0.021	44.949	0.032	0.032	0.000	0.000	0.000	0.000
258	B	287	ASP	-1	-0.890	-0.924	47.485	6.496	6.496	0.000	0.000	0.000	0.000
259	B	288	ASN	0	-0.066	-0.045	46.409	-0.179	-0.179	0.000	0.000	0.000	0.000
260	B	289	LEU	0	-0.016	-0.017	46.217	-0.113	-0.113	0.000	0.000	0.000	0.000
261	B	290	SER	0	-0.043	-0.033	50.086	-0.140	-0.140	0.000	0.000	0.000	0.000
262	B	291	THR	0	0.001	0.003	52.062	-0.093	-0.093	0.000	0.000	0.000	0.000
263	B	292	LYS	1	0.800	0.903	51.891	-6.175	-6.175	0.000	0.000	0.000	0.000
264	B	293	ASN	0	-0.023	-0.021	52.160	-0.061	-0.061	0.000	0.000	0.000	0.000
265	B	294	SER	0	0.096	0.047	54.228	0.072	0.072	0.000	0.000	0.000	0.000
266	B	295	LYS	1	0.911	0.977	51.594	-6.001	-6.001	0.000	0.000	0.000	0.000
267	B	296	PHE	0	0.034	-0.008	45.413	0.139	0.139	0.000	0.000	0.000	0.000
268	B	297	GLU	-1	-0.917	-0.958	50.825	5.637	5.637	0.000	0.000	0.000	0.000
269	B	298	ASP	-1	-0.942	-0.956	53.130	5.761	5.761	0.000	0.000	0.000	0.000
270	B	299	CYS	0	-0.047	-0.029	42.099	-0.013	-0.013	0.000	0.000	0.000	0.000
271	B	301	GLN	0	-0.051	-0.030	49.691	-0.095	-0.095	0.000	0.000	0.000	0.000
272	B	302	GLU	-1	-0.917	-0.954	47.156	6.498	6.498	0.000	0.000	0.000	0.000
273	B	303	LYS	1	0.893	0.957	48.131	-6.375	-6.375	0.000	0.000	0.000	0.000
274	B	304	THR	0	-0.058	-0.069	43.113	0.135	0.135	0.000	0.000	0.000	0.000
275	B	305	ALA	0	0.088	0.046	40.938	-0.021	-0.021	0.000	0.000	0.000	0.000
276	B	306	MET	0	-0.002	0.011	35.976	0.088	0.088	0.000	0.000	0.000	0.000
277	B	307	ASP	-1	-0.774	-0.844	40.490	7.296	7.296	0.000	0.000	0.000	0.000
278	B	308	VAL	0	0.057	0.038	43.824	-0.049	-0.049	0.000	0.000	0.000	0.000
279	B	309	PHE	0	0.012	0.018	36.761	-0.028	-0.028	0.000	0.000	0.000	0.000
280	B	310	VAL	0	-0.014	-0.012	40.288	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	312	THR	0	0.010	-0.013	43.473	-0.018	-0.018	0.000	0.000	0.000	0.000
282	B	313	TYR	0	-0.027	0.008	37.831	0.027	0.027	0.000	0.000	0.000	0.000
283	B	314	PHE	0	0.002	-0.023	40.792	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	315	MET	0	-0.042	0.013	44.383	-0.143	-0.143	0.000	0.000	0.000	0.000
285	B	316	PRO	0	0.005	-0.006	46.777	0.071	0.071	0.000	0.000	0.000	0.000
286	B	317	ALA	0	0.056	0.021	48.781	-0.032	-0.032	0.000	0.000	0.000	0.000
287	B	318	ALA	0	-0.058	-0.032	49.850	-0.102	-0.102	0.000	0.000	0.000	0.000
288	B	319	GLN	0	-0.034	-0.022	53.233	0.028	0.028	0.000	0.000	0.000	0.000
289	B	320	LEU	0	-0.005	0.008	51.342	-0.015	-0.015	0.000	0.000	0.000	0.000
290	B	321	PRO	0	-0.010	-0.006	55.435	-0.101	-0.101	0.000	0.000	0.000	0.000
291	B	322	GLU	-1	-0.932	-0.953	57.901	5.023	5.023	0.000	0.000	0.000	0.000
292	B	323	LEU	0	-0.030	-0.019	56.033	-0.039	-0.039	0.000	0.000	0.000	0.000
293	B	324	PRO	0	-0.017	-0.014	59.366	-0.009	-0.009	0.000	0.000	0.000	0.000
294	B	325	ASP	-1	-0.777	-0.859	55.351	5.751	5.751	0.000	0.000	0.000	0.000
295	B	326	VAL	0	-0.078	-0.048	51.618	-0.021	-0.021	0.000	0.000	0.000	0.000
296	B	327	GLU	-1	-0.816	-0.908	52.949	5.706	5.706	0.000	0.000	0.000	0.000
297	B	328	LEU	0	-0.006	0.004	47.610	0.105	0.105	0.000	0.000	0.000	0.000
298	B	329	PRO	0	-0.005	0.009	46.280	-0.093	-0.093	0.000	0.000	0.000	0.000
299	B	330	THR	0	-0.039	-0.023	47.661	0.119	0.119	0.000	0.000	0.000	0.000
300	B	331	ASN	0	-0.003	-0.009	48.349	-0.016	-0.016	0.000	0.000	0.000	0.000
301	B	332	LYS	1	0.910	0.923	44.648	-6.749	-6.749	0.000	0.000	0.000	0.000
302	B	333	ASP	-1	-0.892	-0.948	45.529	6.524	6.524	0.000	0.000	0.000	0.000
303	B	334	VAL	0	-0.034	-0.017	42.938	0.135	0.135	0.000	0.000	0.000	0.000
304	B	335	CYS	0	-0.127	-0.031	41.044	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	336	ASP	-1	-0.779	-0.868	38.722	8.069	8.069	0.000	0.000	0.000	0.000
306	B	337	PRO	0	-0.059	-0.040	34.575	0.016	0.016	0.000	0.000	0.000	0.000
307	B	338	GLY	0	0.002	0.016	35.660	0.198	0.198	0.000	0.000	0.000	0.000
308	B	339	ASN	0	-0.067	-0.054	36.916	-0.208	-0.208	0.000	0.000	0.000	0.000
309	B	340	THR	0	0.025	0.001	37.403	-0.087	-0.087	0.000	0.000	0.000	0.000
310	B	341	LYS	1	0.914	0.942	40.323	-7.261	-7.261	0.000	0.000	0.000	0.000
311	B	342	VAL	0	0.026	0.020	43.602	-0.109	-0.109	0.000	0.000	0.000	0.000
312	B	343	MET	0	0.015	0.005	38.765	-0.040	-0.040	0.000	0.000	0.000	0.000
313	B	344	ASP	-1	-0.744	-0.812	40.436	7.766	7.766	0.000	0.000	0.000	0.000
314	B	345	LYS	1	0.907	0.946	43.244	-6.261	-6.261	0.000	0.000	0.000	0.000
315	B	346	TYR	0	0.015	0.005	45.840	-0.044	-0.044	0.000	0.000	0.000	0.000
316	B	347	THR	0	0.015	-0.005	41.918	-0.057	-0.057	0.000	0.000	0.000	0.000
317	B	348	PHE	0	-0.016	0.003	45.167	-0.023	-0.023	0.000	0.000	0.000	0.000
318	B	349	GLU	-1	-0.763	-0.856	46.817	5.902	5.902	0.000	0.000	0.000	0.000
319	B	350	LEU	0	0.008	0.020	46.968	-0.118	-0.118	0.000	0.000	0.000	0.000
320	B	351	SER	0	0.001	-0.014	45.940	-0.048	-0.048	0.000	0.000	0.000	0.000
321	B	352	ARG	1	0.752	0.856	48.310	-6.009	-6.009	0.000	0.000	0.000	0.000
322	B	353	ARG	1	0.807	0.879	51.236	-5.896	-5.896	0.000	0.000	0.000	0.000
323	B	354	THR	0	-0.021	-0.011	50.053	-0.117	-0.117	0.000	0.000	0.000	0.000
324	B	355	HIS	0	-0.045	-0.021	50.620	0.098	0.098	0.000	0.000	0.000	0.000
325	B	356	LEU	0	0.034	0.017	47.334	-0.053	-0.053	0.000	0.000	0.000	0.000
326	B	357	PRO	0	0.022	0.025	45.001	0.069	0.069	0.000	0.000	0.000	0.000
327	B	358	GLU	-1	-0.716	-0.807	39.000	7.993	7.993	0.000	0.000	0.000	0.000
328	B	359	VAL	0	0.013	0.015	38.965	0.069	0.069	0.000	0.000	0.000	0.000
329	B	360	PHE	0	0.021	0.009	40.783	0.066	0.066	0.000	0.000	0.000	0.000
330	B	361	LEU	0	0.003	0.000	43.022	0.048	0.048	0.000	0.000	0.000	0.000
331	B	362	SER	0	-0.018	-0.044	37.803	0.029	0.029	0.000	0.000	0.000	0.000
332	B	363	LYS	1	0.762	0.891	38.241	-7.659	-7.659	0.000	0.000	0.000	0.000
333	B	364	VAL	0	0.005	0.009	39.775	0.039	0.039	0.000	0.000	0.000	0.000
334	B	365	LEU	0	0.018	0.005	41.166	-0.040	-0.040	0.000	0.000	0.000	0.000
335	B	366	GLU	-1	-0.830	-0.897	34.250	8.760	8.760	0.000	0.000	0.000	0.000
336	B	367	PRO	0	-0.006	-0.002	38.529	0.048	0.048	0.000	0.000	0.000	0.000
337	B	368	THR	0	-0.003	-0.015	39.986	-0.112	-0.112	0.000	0.000	0.000	0.000
338	B	369	LEU	0	-0.005	-0.013	40.171	-0.076	-0.076	0.000	0.000	0.000	0.000
339	B	370	LYS	1	0.864	0.930	35.819	-8.276	-8.276	0.000	0.000	0.000	0.000
340	B	371	SER	0	0.014	0.011	39.266	-0.025	-0.025	0.000	0.000	0.000	0.000
341	B	372	LEU	0	0.045	0.012	42.365	-0.102	-0.102	0.000	0.000	0.000	0.000
342	B	373	GLY	0	0.045	0.019	40.228	-0.061	-0.061	0.000	0.000	0.000	0.000
343	B	374	GLU	-1	-0.857	-0.927	39.300	7.728	7.728	0.000	0.000	0.000	0.000
344	B	375	CYS	0	-0.083	-0.006	41.321	-0.068	-0.068	0.000	0.000	0.000	0.000
345	B	377	ASP	-1	-0.942	-0.961	38.649	7.737	7.737	0.000	0.000	0.000	0.000
346	B	378	VAL	0	-0.006	-0.008	41.772	0.019	0.019	0.000	0.000	0.000	0.000
347	B	379	GLU	-1	-0.968	-0.979	44.760	6.214	6.214	0.000	0.000	0.000	0.000
348	B	380	ASP	-1	-0.744	-0.847	47.780	5.875	5.875	0.000	0.000	0.000	0.000
349	B	381	SER	0	-0.010	-0.020	46.186	0.015	0.015	0.000	0.000	0.000	0.000
350	B	382	THR	0	-0.043	-0.022	48.588	0.000	0.000	0.000	0.000	0.000	0.000
351	B	383	THR	0	-0.010	-0.026	52.187	-0.083	-0.083	0.000	0.000	0.000	0.000
352	B	385	PHE	0	0.047	0.002	45.800	-0.003	-0.003	0.000	0.000	0.000	0.000
353	B	386	ASN	0	-0.074	-0.049	50.306	-0.106	-0.106	0.000	0.000	0.000	0.000
354	B	387	ALA	0	-0.024	-0.002	51.160	-0.073	-0.073	0.000	0.000	0.000	0.000
355	B	388	LYS	1	0.829	0.899	43.305	-7.078	-7.078	0.000	0.000	0.000	0.000
356	B	389	GLY	0	0.022	0.018	49.945	0.031	0.031	0.000	0.000	0.000	0.000
357	B	390	PRO	0	-0.011	-0.012	51.829	0.003	0.003	0.000	0.000	0.000	0.000
358	B	391	LEU	0	-0.068	-0.023	50.142	-0.057	-0.057	0.000	0.000	0.000	0.000
359	B	392	LEU	0	0.071	0.031	45.522	0.002	0.002	0.000	0.000	0.000	0.000
360	B	393	LYS	1	0.816	0.900	49.223	-5.596	-5.596	0.000	0.000	0.000	0.000
361	B	394	LYS	1	0.853	0.935	51.954	-5.963	-5.963	0.000	0.000	0.000	0.000
362	B	395	GLU	-1	-0.867	-0.936	47.734	6.263	6.263	0.000	0.000	0.000	0.000
363	B	396	LEU	0	-0.011	0.000	46.698	0.036	0.036	0.000	0.000	0.000	0.000
364	B	397	SER	0	0.025	0.007	49.111	0.017	0.017	0.000	0.000	0.000	0.000
365	B	398	SER	0	0.041	0.034	51.324	0.020	0.020	0.000	0.000	0.000	0.000
366	B	399	PHE	0	-0.036	-0.010	43.581	-0.012	-0.012	0.000	0.000	0.000	0.000
367	B	400	ILE	0	0.033	0.010	49.036	0.030	0.030	0.000	0.000	0.000	0.000
368	B	401	ASP	-1	-0.871	-0.942	50.685	5.644	5.644	0.000	0.000	0.000	0.000
369	B	402	LYS	1	0.833	0.908	50.472	-6.121	-6.121	0.000	0.000	0.000	0.000
370	B	403	GLY	0	0.048	0.017	49.225	-0.011	-0.011	0.000	0.000	0.000	0.000
371	B	404	GLN	0	-0.030	-0.027	49.921	-0.042	-0.042	0.000	0.000	0.000	0.000
372	B	405	GLU	-1	-0.811	-0.869	52.980	5.494	5.494	0.000	0.000	0.000	0.000
373	B	406	LEU	0	-0.066	-0.029	48.285	-0.058	-0.058	0.000	0.000	0.000	0.000
374	B	407	CYS	0	-0.042	-0.013	44.214	0.019	0.019	0.000	0.000	0.000	0.000
375	B	408	ALA	0	0.021	0.026	51.959	-0.041	-0.041	0.000	0.000	0.000	0.000
376	B	409	ASP	-1	-0.822	-0.922	55.739	5.183	5.183	0.000	0.000	0.000	0.000
377	B	410	TYR	0	-0.070	-0.023	48.292	-0.075	-0.075	0.000	0.000	0.000	0.000
378	B	411	SER	0	-0.034	-0.039	51.880	0.042	0.042	0.000	0.000	0.000	0.000
379	B	412	GLU	-1	-0.779	-0.862	53.736	5.619	5.619	0.000	0.000	0.000	0.000
380	B	413	ASN	0	-0.089	-0.051	56.797	-0.229	-0.229	0.000	0.000	0.000	0.000
381	B	414	THR	0	0.064	0.037	56.431	0.088	0.088	0.000	0.000	0.000	0.000
382	B	415	PHE	0	0.126	0.041	51.625	-0.072	-0.072	0.000	0.000	0.000	0.000
383	B	416	THR	0	-0.024	-0.026	55.372	0.000	0.000	0.000	0.000	0.000	0.000
384	B	417	GLU	-1	-0.821	-0.887	58.629	4.872	4.872	0.000	0.000	0.000	0.000
385	B	418	TYR	0	0.056	0.039	53.076	-0.026	-0.026	0.000	0.000	0.000	0.000
386	B	419	LYS	1	0.906	0.961	54.272	-5.727	-5.727	0.000	0.000	0.000	0.000
387	B	420	LYS	1	0.777	0.878	58.372	-4.937	-4.937	0.000	0.000	0.000	0.000
388	B	421	LYS	1	0.862	0.909	60.692	-5.135	-5.135	0.000	0.000	0.000	0.000
389	B	422	LEU	0	-0.018	0.008	55.355	-0.042	-0.042	0.000	0.000	0.000	0.000
390	B	423	ALA	0	0.003	-0.007	59.482	-0.007	-0.007	0.000	0.000	0.000	0.000
391	B	424	GLU	-1	-0.853	-0.901	61.873	4.699	4.699	0.000	0.000	0.000	0.000
392	B	425	ARG	1	0.850	0.925	55.948	-5.500	-5.500	0.000	0.000	0.000	0.000
393	B	426	LEU	0	-0.025	-0.012	57.314	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	427	LYS	1	0.828	0.875	61.490	-4.746	-4.746	0.000	0.000	0.000	0.000
395	B	428	ALA	0	-0.027	-0.004	64.737	-0.050	-0.050	0.000	0.000	0.000	0.000
396	B	429	LYS	1	0.827	0.911	57.777	-5.394	-5.394	0.000	0.000	0.000	0.000
397	B	430	LEU	0	-0.065	-0.026	59.997	0.025	0.025	0.000	0.000	0.000	0.000
398	B	431	PRO	0	0.026	0.007	64.608	-0.009	-0.009	0.000	0.000	0.000	0.000
399	B	432	ASP	-1	-0.912	-0.951	67.335	4.510	4.510	0.000	0.000	0.000	0.000
400	B	433	ALA	0	-0.047	0.001	63.355	0.011	0.011	0.000	0.000	0.000	0.000
401	B	434	THR	0	0.029	-0.029	64.229	-0.031	-0.031	0.000	0.000	0.000	0.000
402	B	435	PRO	0	0.016	-0.015	64.204	0.086	0.086	0.000	0.000	0.000	0.000
403	B	436	LYS	1	0.821	0.898	62.017	-4.907	-4.907	0.000	0.000	0.000	0.000
404	B	437	GLU	-1	-0.814	-0.861	59.810	5.070	5.070	0.000	0.000	0.000	0.000
405	B	438	LEU	0	0.067	0.030	59.090	0.114	0.114	0.000	0.000	0.000	0.000
406	B	439	ALA	0	-0.003	0.001	59.290	0.069	0.069	0.000	0.000	0.000	0.000
407	B	440	LYS	1	0.938	0.970	55.392	-5.275	-5.275	0.000	0.000	0.000	0.000
408	B	441	LEU	0	0.003	0.013	54.499	0.131	0.131	0.000	0.000	0.000	0.000
409	B	442	VAL	0	0.043	0.024	54.808	0.086	0.086	0.000	0.000	0.000	0.000
410	B	443	ASN	0	-0.037	0.002	51.332	0.050	0.050	0.000	0.000	0.000	0.000
411	B	444	LYS	1	0.968	0.980	49.763	-6.056	-6.056	0.000	0.000	0.000	0.000
412	B	445	ARG	1	0.796	0.888	49.937	-5.863	-5.863	0.000	0.000	0.000	0.000
413	B	446	SER	0	-0.034	-0.048	51.035	0.063	0.063	0.000	0.000	0.000	0.000
414	B	447	ASP	-1	-0.892	-0.939	46.224	6.755	6.755	0.000	0.000	0.000	0.000
415	B	448	PHE	0	0.076	0.037	44.176	0.095	0.095	0.000	0.000	0.000	0.000
416	B	449	ALA	0	0.017	-0.007	46.472	0.108	0.108	0.000	0.000	0.000	0.000
417	B	450	SER	0	-0.089	-0.057	47.787	0.073	0.073	0.000	0.000	0.000	0.000
418	B	451	ASN	0	-0.008	0.000	42.865	0.211	0.211	0.000	0.000	0.000	0.000
419	B	452	CYS	0	-0.066	-0.025	36.882	0.004	0.004	0.000	0.000	0.000	0.000
420	B	454	SER	0	0.039	0.020	44.707	-0.197	-0.197	0.000	0.000	0.000	0.000
421	B	455	ILE	0	-0.034	-0.013	43.942	0.128	0.128	0.000	0.000	0.000	0.000
422	B	456	ASN	0	-0.061	-0.040	40.363	0.225	0.225	0.000	0.000	0.000	0.000
423	B	457	SER	0	0.003	-0.018	40.290	0.035	0.035	0.000	0.000	0.000	0.000
424	B	458	PRO	0	-0.017	0.006	36.791	0.126	0.126	0.000	0.000	0.000	0.000
425	B	459	PRO	0	0.031	0.002	34.222	-0.065	-0.065	0.000	0.000	0.000	0.000
426	B	460	LEU	0	-0.042	-0.023	29.706	-0.043	-0.043	0.000	0.000	0.000	0.000
427	B	461	TYR	0	-0.004	-0.009	34.162	-0.063	-0.063	0.000	0.000	0.000	0.000
428	B	463	ASP	-1	-0.863	-0.912	36.060	8.082	8.082	0.000	0.000	0.000	0.000
429	B	464	SER	0	0.016	-0.020	37.285	-0.065	-0.065	0.000	0.000	0.000	0.000
430	B	465	GLU	-1	-0.884	-0.928	39.000	7.179	7.179	0.000	0.000	0.000	0.000
431	B	466	ILE	0	-0.027	-0.009	41.196	-0.236	-0.236	0.000	0.000	0.000	0.000
432	B	467	ASP	-1	-0.815	-0.895	39.789	7.392	7.392	0.000	0.000	0.000	0.000
433	B	468	ALA	0	-0.091	-0.027	42.949	-0.146	-0.146	0.000	0.000	0.000	0.000
434	B	469	GLU	-1	-0.732	-0.850	44.877	6.015	6.015	0.000	0.000	0.000	0.000
435	B	470	LEU	0	-0.023	-0.006	44.729	-0.182	-0.182	0.000	0.000	0.000	0.000
436	B	471	LYS	1	0.812	0.896	43.821	-6.939	-6.939	0.000	0.000	0.000	0.000
437	B	472	ASN	0	-0.054	-0.025	49.612	-0.187	-0.187	0.000	0.000	0.000	0.000
438	B	473	ILE	0	0.008	0.011	51.864	-0.039	-0.039	0.000	0.000	0.000	0.000
439	B	474	LEU	0	-0.061	-0.053	54.429	-0.054	-0.054	0.000	0.000	0.000	0.000

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