FMO DATABASE

FMODB ID: 4J1ZN

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	439
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7858776.586227
FMO2-HF: Nuclear repulsion	7674699.723287
FMO2-HF: Total energy	-184076.86294
FMO2-MP2: Total energy	-184591.573562

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.
30.063	36.478	10.23	-6.735	-9.909	0.042

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 : -0.846 / q_NPA : -0.924

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	-0.869	-0.931	3.485	24.291	26.551	0.027	-0.912	-1.375	0.005
4	B	25	LYS	1	0.859	0.923	2.408	-51.003	-48.830	1.240	-1.246	-2.167	0.006
5	B	26	ASN	0	-0.020	-0.001	1.966	-27.114	-26.247	5.206	-2.963	-3.109	0.043
6	B	27	LYS	1	0.931	0.971	5.426	-32.234	-32.160	-0.001	-0.002	-0.071	0.000
7	B	28	VAL	0	-0.010	0.000	7.713	-3.710	-3.710	0.000	0.000	0.000	0.000
8	B	29	CYS	0	0.019	0.011	7.739	1.080	1.080	0.000	0.000	0.000	0.000
9	B	30	LYS	1	0.943	0.976	9.378	-26.997	-26.997	0.000	0.000	0.000	0.000
10	B	31	GLU	-1	-0.883	-0.961	11.173	19.203	19.203	0.000	0.000	0.000	0.000
11	B	32	PHE	0	-0.007	0.011	12.866	-1.930	-1.930	0.000	0.000	0.000	0.000
12	B	33	SER	0	-0.060	-0.030	13.289	-1.588	-1.588	0.000	0.000	0.000	0.000
13	B	34	HIS	0	-0.054	-0.010	15.371	-0.980	-0.980	0.000	0.000	0.000	0.000
14	B	35	LEU	0	-0.057	-0.030	17.043	-1.023	-1.023	0.000	0.000	0.000	0.000
15	B	36	GLY	0	0.054	0.046	18.254	-0.969	-0.969	0.000	0.000	0.000	0.000
16	B	37	LYS	1	0.905	0.939	18.916	-14.419	-14.419	0.000	0.000	0.000	0.000
17	B	38	GLU	-1	-0.901	-0.931	19.957	11.583	11.583	0.000	0.000	0.000	0.000
18	B	39	ASP	-1	-0.852	-0.927	21.565	12.967	12.967	0.000	0.000	0.000	0.000
19	B	40	PHE	0	-0.017	-0.007	13.162	0.186	0.186	0.000	0.000	0.000	0.000
20	B	41	THR	0	-0.019	-0.044	18.328	0.490	0.490	0.000	0.000	0.000	0.000
21	B	42	SER	0	-0.009	0.000	20.275	-0.419	-0.419	0.000	0.000	0.000	0.000
22	B	43	LEU	0	-0.017	-0.006	16.784	-0.214	-0.214	0.000	0.000	0.000	0.000
23	B	44	SER	0	-0.005	-0.020	16.813	0.455	0.455	0.000	0.000	0.000	0.000
24	B	45	LEU	0	0.006	0.015	18.478	0.017	0.017	0.000	0.000	0.000	0.000
25	B	46	VAL	0	0.015	0.024	21.883	-0.259	-0.259	0.000	0.000	0.000	0.000
26	B	47	LEU	0	-0.053	-0.030	14.574	-0.108	-0.108	0.000	0.000	0.000	0.000
27	B	48	TYR	0	-0.025	-0.039	13.543	0.386	0.386	0.000	0.000	0.000	0.000
28	B	49	SER	0	0.018	0.003	19.624	-0.498	-0.498	0.000	0.000	0.000	0.000
29	B	50	ARG	1	0.864	0.951	19.705	-14.084	-14.084	0.000	0.000	0.000	0.000
30	B	51	LYS	1	0.929	0.972	13.683	-18.689	-18.689	0.000	0.000	0.000	0.000
31	B	52	PHE	0	-0.020	-0.009	18.462	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	53	PRO	0	0.044	0.035	23.238	-0.292	-0.292	0.000	0.000	0.000	0.000
33	B	54	SER	0	-0.005	-0.012	26.554	-0.311	-0.311	0.000	0.000	0.000	0.000
34	B	55	GLY	0	-0.031	-0.003	25.977	-0.200	-0.200	0.000	0.000	0.000	0.000
35	B	56	THR	0	0.023	-0.008	26.990	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	57	PHE	0	0.062	0.025	27.700	0.369	0.369	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.894	-0.941	27.763	10.662	10.662	0.000	0.000	0.000	0.000
38	B	59	GLN	0	0.052	0.027	25.522	0.394	0.394	0.000	0.000	0.000	0.000
39	B	60	VAL	0	-0.011	-0.006	22.435	0.604	0.604	0.000	0.000	0.000	0.000
40	B	61	SER	0	0.004	-0.011	22.676	0.645	0.645	0.000	0.000	0.000	0.000
41	B	62	GLN	0	-0.041	-0.017	23.507	0.143	0.143	0.000	0.000	0.000	0.000
42	B	63	LEU	0	0.038	0.032	17.156	0.524	0.524	0.000	0.000	0.000	0.000
43	B	64	VAL	0	0.010	0.009	18.706	0.905	0.905	0.000	0.000	0.000	0.000
44	B	65	LYS	1	0.891	0.959	18.723	-11.505	-11.505	0.000	0.000	0.000	0.000
45	B	66	GLU	-1	-0.862	-0.961	18.330	14.293	14.293	0.000	0.000	0.000	0.000
46	B	67	VAL	0	-0.002	-0.003	13.577	0.970	0.970	0.000	0.000	0.000	0.000
47	B	68	VAL	0	-0.018	-0.012	14.046	1.477	1.477	0.000	0.000	0.000	0.000
48	B	69	SER	0	-0.056	-0.023	15.271	0.878	0.878	0.000	0.000	0.000	0.000
49	B	70	LEU	0	-0.059	-0.030	11.584	0.394	0.394	0.000	0.000	0.000	0.000
50	B	71	THR	0	0.030	0.008	10.598	1.399	1.399	0.000	0.000	0.000	0.000
51	B	72	GLU	-1	-0.822	-0.926	11.682	16.622	16.622	0.000	0.000	0.000	0.000
52	B	73	ALA	0	-0.020	-0.011	13.760	0.686	0.686	0.000	0.000	0.000	0.000
53	B	74	CYS	0	-0.023	0.005	8.439	-2.727	-2.727	0.000	0.000	0.000	0.000
54	B	76	ALA	0	-0.036	-0.001	10.883	-0.342	-0.342	0.000	0.000	0.000	0.000
55	B	77	GLU	-1	-0.951	-0.987	12.497	19.164	19.164	0.000	0.000	0.000	0.000
56	B	78	GLY	0	-0.029	-0.019	12.393	-0.332	-0.332	0.000	0.000	0.000	0.000
57	B	79	ALA	0	0.026	0.024	11.313	-1.813	-1.813	0.000	0.000	0.000	0.000
58	B	80	ASP	-1	-0.877	-0.950	10.815	25.199	25.199	0.000	0.000	0.000	0.000
59	B	81	PRO	0	-0.035	-0.025	7.345	1.005	1.005	0.000	0.000	0.000	0.000
60	B	82	ASP	-1	-0.824	-0.881	6.488	33.792	33.792	0.000	0.000	0.000	0.000
61	B	84	TYR	0	0.008	-0.009	2.533	-4.704	-3.663	3.758	-1.612	-3.187	-0.012
62	B	85	ASP	-1	-0.976	-1.011	6.145	31.602	31.602	0.000	0.000	0.000	0.000
63	B	86	THR	0	-0.004	-0.004	7.994	-2.879	-2.879	0.000	0.000	0.000	0.000
64	B	87	ARG	1	0.880	0.916	11.182	-20.786	-20.786	0.000	0.000	0.000	0.000
65	B	88	THR	0	-0.021	-0.010	8.710	-1.824	-1.824	0.000	0.000	0.000	0.000
66	B	89	SER	0	0.001	0.006	11.721	-1.547	-1.547	0.000	0.000	0.000	0.000
67	B	90	ALA	0	0.015	-0.001	13.234	-1.253	-1.253	0.000	0.000	0.000	0.000
68	B	91	LEU	0	-0.005	0.010	13.842	-1.004	-1.004	0.000	0.000	0.000	0.000
69	B	92	SER	0	0.002	0.005	13.934	-0.887	-0.887	0.000	0.000	0.000	0.000
70	B	93	ALA	0	-0.035	-0.015	16.657	-0.796	-0.796	0.000	0.000	0.000	0.000
71	B	94	LYS	1	0.922	0.964	19.146	-13.604	-13.604	0.000	0.000	0.000	0.000
72	B	95	SER	0	-0.086	-0.052	18.896	-0.589	-0.589	0.000	0.000	0.000	0.000
73	B	96	CYS	0	-0.087	-0.049	21.178	0.231	0.231	0.000	0.000	0.000	0.000
74	B	97	GLU	-1	-0.989	-0.974	23.246	10.348	10.348	0.000	0.000	0.000	0.000
75	B	98	SER	0	0.002	-0.002	26.121	0.013	0.013	0.000	0.000	0.000	0.000
76	B	99	ASN	0	-0.042	-0.020	29.176	-0.034	-0.034	0.000	0.000	0.000	0.000
77	B	100	SER	0	0.037	0.029	23.652	0.116	0.116	0.000	0.000	0.000	0.000
78	B	101	PRO	0	-0.014	-0.007	24.313	-0.176	-0.176	0.000	0.000	0.000	0.000
79	B	102	PHE	0	-0.051	-0.031	19.137	0.174	0.174	0.000	0.000	0.000	0.000
80	B	103	PRO	0	-0.032	0.011	21.788	-0.371	-0.371	0.000	0.000	0.000	0.000
81	B	104	VAL	0	0.023	-0.002	21.980	0.552	0.552	0.000	0.000	0.000	0.000
82	B	105	HIS	0	-0.001	0.004	18.349	-0.289	-0.289	0.000	0.000	0.000	0.000
83	B	106	PRO	0	0.014	0.002	23.167	-0.127	-0.127	0.000	0.000	0.000	0.000
84	B	107	GLY	0	0.051	0.025	24.621	0.213	0.213	0.000	0.000	0.000	0.000
85	B	108	THR	0	0.038	-0.001	21.497	0.425	0.425	0.000	0.000	0.000	0.000
86	B	109	ALA	0	-0.008	-0.017	23.282	0.154	0.154	0.000	0.000	0.000	0.000
87	B	110	GLU	-1	-0.928	-0.956	25.562	10.383	10.383	0.000	0.000	0.000	0.000
88	B	111	CYS	0	0.002	-0.007	15.284	-0.155	-0.155	0.000	0.000	0.000	0.000
89	B	113	THR	0	-0.071	-0.023	23.028	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	114	LYS	1	0.959	0.998	21.922	-11.114	-11.114	0.000	0.000	0.000	0.000
91	B	115	GLU	-1	-0.859	-0.943	20.479	12.778	12.778	0.000	0.000	0.000	0.000
92	B	116	GLY	0	0.057	0.022	17.900	0.132	0.132	0.000	0.000	0.000	0.000
93	B	117	LEU	0	-0.024	-0.039	11.902	0.326	0.326	0.000	0.000	0.000	0.000
94	B	118	GLU	-1	-0.907	-0.948	15.441	13.430	13.430	0.000	0.000	0.000	0.000
95	B	119	ARG	1	0.945	0.987	17.236	-13.903	-13.903	0.000	0.000	0.000	0.000
96	B	120	LYS	1	0.840	0.931	7.730	-27.222	-27.222	0.000	0.000	0.000	0.000
97	B	121	LEU	0	0.011	0.023	13.050	1.129	1.129	0.000	0.000	0.000	0.000
98	B	123	MET	0	0.023	-0.021	16.274	-0.614	-0.614	0.000	0.000	0.000	0.000
99	B	124	ALA	0	-0.056	-0.014	13.108	0.026	0.026	0.000	0.000	0.000	0.000
100	B	125	ALA	0	-0.035	-0.019	14.881	0.057	0.057	0.000	0.000	0.000	0.000
101	B	126	LEU	0	-0.066	-0.006	17.852	-0.716	-0.716	0.000	0.000	0.000	0.000
102	B	127	LYS	1	0.948	0.972	19.300	-11.426	-11.426	0.000	0.000	0.000	0.000
103	B	128	HIS	0	-0.008	0.014	20.977	0.287	0.287	0.000	0.000	0.000	0.000
104	B	129	GLN	0	-0.010	-0.014	22.800	0.105	0.105	0.000	0.000	0.000	0.000
105	B	130	PRO	0	0.003	-0.003	26.358	0.009	0.009	0.000	0.000	0.000	0.000
106	B	131	GLN	0	0.065	0.050	27.877	-0.405	-0.405	0.000	0.000	0.000	0.000
107	B	132	GLU	-1	-0.829	-0.932	30.801	8.845	8.845	0.000	0.000	0.000	0.000
108	B	133	PHE	0	-0.029	-0.017	33.841	-0.210	-0.210	0.000	0.000	0.000	0.000
109	B	134	PRO	0	-0.053	-0.018	34.004	0.044	0.044	0.000	0.000	0.000	0.000
110	B	135	THR	0	-0.015	-0.024	35.343	-0.243	-0.243	0.000	0.000	0.000	0.000
111	B	136	TYR	0	0.014	0.016	34.495	-0.093	-0.093	0.000	0.000	0.000	0.000
112	B	137	VAL	0	0.009	-0.001	36.563	-0.162	-0.162	0.000	0.000	0.000	0.000
113	B	138	GLU	-1	-0.850	-0.879	38.991	7.977	7.977	0.000	0.000	0.000	0.000
114	B	139	PRO	0	0.018	0.015	38.907	-0.189	-0.189	0.000	0.000	0.000	0.000
115	B	140	THR	0	-0.006	-0.016	42.169	-0.050	-0.050	0.000	0.000	0.000	0.000
116	B	141	ASN	0	0.061	0.005	43.969	0.235	0.235	0.000	0.000	0.000	0.000
117	B	142	ASP	-1	-0.924	-0.957	44.724	6.703	6.703	0.000	0.000	0.000	0.000
118	B	143	GLU	-1	-0.831	-0.905	43.356	7.081	7.081	0.000	0.000	0.000	0.000
119	B	144	ILE	0	-0.013	0.000	39.356	0.146	0.146	0.000	0.000	0.000	0.000
120	B	145	CYS	0	-0.029	-0.015	40.751	-0.077	-0.077	0.000	0.000	0.000	0.000
121	B	146	GLU	-1	-0.858	-0.925	42.607	6.857	6.857	0.000	0.000	0.000	0.000
122	B	147	ALA	0	-0.020	-0.010	39.070	0.065	0.065	0.000	0.000	0.000	0.000
123	B	148	PHE	0	0.001	-0.003	35.011	0.185	0.185	0.000	0.000	0.000	0.000
124	B	149	ARG	1	0.847	0.924	38.598	-6.893	-6.893	0.000	0.000	0.000	0.000
125	B	150	LYS	1	0.840	0.912	40.505	-7.059	-7.059	0.000	0.000	0.000	0.000
126	B	151	ASP	-1	-0.839	-0.923	34.824	9.009	9.009	0.000	0.000	0.000	0.000
127	B	152	PRO	0	0.024	0.019	34.683	0.189	0.189	0.000	0.000	0.000	0.000
128	B	153	LYS	1	0.886	0.943	29.458	-10.175	-10.175	0.000	0.000	0.000	0.000
129	B	154	GLU	-1	-0.907	-0.954	30.818	9.304	9.304	0.000	0.000	0.000	0.000
130	B	155	TYR	0	0.074	0.053	32.526	0.114	0.114	0.000	0.000	0.000	0.000
131	B	156	ALA	0	-0.006	-0.017	30.422	0.068	0.068	0.000	0.000	0.000	0.000
132	B	157	ASN	0	-0.020	-0.027	27.446	0.455	0.455	0.000	0.000	0.000	0.000
133	B	158	GLN	0	0.002	0.000	28.856	0.251	0.251	0.000	0.000	0.000	0.000
134	B	159	PHE	0	0.022	0.022	31.190	0.060	0.060	0.000	0.000	0.000	0.000
135	B	160	MET	0	-0.045	-0.028	26.343	0.253	0.253	0.000	0.000	0.000	0.000
136	B	161	TRP	0	0.000	0.022	26.168	0.118	0.118	0.000	0.000	0.000	0.000
137	B	162	GLU	-1	-0.853	-0.919	27.794	8.846	8.846	0.000	0.000	0.000	0.000
138	B	163	TYR	0	-0.004	0.002	29.413	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	164	SER	0	-0.034	-0.041	24.940	0.103	0.103	0.000	0.000	0.000	0.000
140	B	165	THR	0	-0.059	-0.013	26.356	0.106	0.106	0.000	0.000	0.000	0.000
141	B	166	ASN	0	-0.050	-0.037	27.652	-0.257	-0.257	0.000	0.000	0.000	0.000
142	B	167	TYR	0	-0.060	-0.038	29.572	-0.247	-0.247	0.000	0.000	0.000	0.000
143	B	168	GLY	0	0.046	0.017	25.585	0.224	0.224	0.000	0.000	0.000	0.000
144	B	169	GLN	0	-0.001	-0.015	24.357	0.678	0.678	0.000	0.000	0.000	0.000
145	B	170	ALA	0	-0.012	0.011	26.239	-0.036	-0.036	0.000	0.000	0.000	0.000
146	B	171	PRO	0	0.010	0.021	23.542	0.425	0.425	0.000	0.000	0.000	0.000
147	B	172	LEU	0	0.007	0.001	18.040	-0.167	-0.167	0.000	0.000	0.000	0.000
148	B	173	SER	0	-0.005	-0.011	22.109	-0.440	-0.440	0.000	0.000	0.000	0.000
149	B	174	LEU	0	0.026	0.006	23.456	-0.284	-0.284	0.000	0.000	0.000	0.000
150	B	175	LEU	0	0.009	0.018	24.034	-0.310	-0.310	0.000	0.000	0.000	0.000
151	B	176	VAL	0	-0.010	0.003	21.610	-0.259	-0.259	0.000	0.000	0.000	0.000
152	B	177	SER	0	-0.024	-0.014	25.033	-0.424	-0.424	0.000	0.000	0.000	0.000
153	B	178	TYR	0	0.050	0.024	27.895	-0.442	-0.442	0.000	0.000	0.000	0.000
154	B	179	THR	0	0.000	-0.014	27.057	-0.231	-0.231	0.000	0.000	0.000	0.000
155	B	180	LYS	1	0.959	0.983	24.925	-12.505	-12.505	0.000	0.000	0.000	0.000
156	B	181	SER	0	-0.021	-0.025	29.482	-0.308	-0.308	0.000	0.000	0.000	0.000
157	B	182	TYR	0	-0.075	-0.059	32.642	-0.244	-0.244	0.000	0.000	0.000	0.000
158	B	183	LEU	0	0.017	0.005	29.745	-0.275	-0.275	0.000	0.000	0.000	0.000
159	B	184	SER	0	-0.022	-0.004	33.263	-0.143	-0.143	0.000	0.000	0.000	0.000
160	B	185	MET	0	-0.031	0.005	34.837	-0.286	-0.286	0.000	0.000	0.000	0.000
161	B	186	VAL	0	-0.036	-0.017	36.686	-0.279	-0.279	0.000	0.000	0.000	0.000
162	B	187	GLY	0	-0.005	0.000	37.033	-0.201	-0.201	0.000	0.000	0.000	0.000
163	B	188	SER	0	-0.036	-0.018	38.107	-0.143	-0.143	0.000	0.000	0.000	0.000
164	B	189	CYS	0	-0.007	0.012	40.560	-0.192	-0.192	0.000	0.000	0.000	0.000
165	B	191	THR	0	-0.059	-0.015	41.978	-0.164	-0.164	0.000	0.000	0.000	0.000
166	B	192	SER	0	-0.048	-0.017	44.585	-0.138	-0.138	0.000	0.000	0.000	0.000
167	B	193	ALA	0	-0.007	-0.013	46.548	-0.099	-0.099	0.000	0.000	0.000	0.000
168	B	194	SER	0	-0.001	-0.012	49.684	-0.100	-0.100	0.000	0.000	0.000	0.000
169	B	195	PRO	0	0.075	0.040	46.367	0.026	0.026	0.000	0.000	0.000	0.000
170	B	196	THR	0	-0.002	0.003	47.047	0.129	0.129	0.000	0.000	0.000	0.000
171	B	197	VAL	0	0.004	0.001	48.745	0.038	0.038	0.000	0.000	0.000	0.000
172	B	199	PHE	0	0.097	0.019	40.744	0.091	0.091	0.000	0.000	0.000	0.000
173	B	200	LEU	0	-0.049	-0.008	44.397	0.088	0.088	0.000	0.000	0.000	0.000
174	B	201	LYS	1	0.934	0.957	44.648	-7.130	-7.130	0.000	0.000	0.000	0.000
175	B	202	GLU	-1	-0.873	-0.966	40.368	7.973	7.973	0.000	0.000	0.000	0.000
176	B	203	ARG	1	0.874	0.908	40.900	-7.348	-7.348	0.000	0.000	0.000	0.000
177	B	204	LEU	0	-0.066	-0.023	41.615	0.069	0.069	0.000	0.000	0.000	0.000
178	B	205	GLN	0	-0.059	-0.020	40.100	-0.123	-0.123	0.000	0.000	0.000	0.000
179	B	206	LEU	0	0.030	0.014	35.711	0.194	0.194	0.000	0.000	0.000	0.000
180	B	207	LYS	1	0.943	0.989	37.485	-7.113	-7.113	0.000	0.000	0.000	0.000
181	B	208	HIS	0	0.005	0.006	35.326	-0.126	-0.126	0.000	0.000	0.000	0.000
182	B	209	LEU	0	0.054	0.026	31.008	0.065	0.065	0.000	0.000	0.000	0.000
183	B	210	SER	0	-0.004	0.004	33.849	0.247	0.247	0.000	0.000	0.000	0.000
184	B	211	LEU	0	0.043	0.008	35.132	0.082	0.082	0.000	0.000	0.000	0.000
185	B	212	LEU	0	0.020	0.022	32.024	0.046	0.046	0.000	0.000	0.000	0.000
186	B	213	THR	0	0.012	0.015	29.548	0.366	0.366	0.000	0.000	0.000	0.000
187	B	214	THR	0	0.033	0.009	31.342	0.135	0.135	0.000	0.000	0.000	0.000
188	B	215	LEU	0	-0.060	-0.019	33.835	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	216	SER	0	0.008	-0.025	29.418	0.074	0.074	0.000	0.000	0.000	0.000
190	B	217	ASN	0	0.032	0.026	29.238	0.452	0.452	0.000	0.000	0.000	0.000
191	B	218	ARG	1	0.894	0.962	30.302	-8.847	-8.847	0.000	0.000	0.000	0.000
192	B	219	VAL	0	0.066	0.016	31.579	0.003	0.003	0.000	0.000	0.000	0.000
193	B	220	CYS	0	0.012	0.016	25.546	-0.069	-0.069	0.000	0.000	0.000	0.000
194	B	221	SER	0	-0.067	-0.027	28.077	0.184	0.184	0.000	0.000	0.000	0.000
195	B	222	GLN	0	0.011	-0.001	29.489	0.071	0.071	0.000	0.000	0.000	0.000
196	B	223	TYR	0	-0.011	-0.007	25.702	0.104	0.104	0.000	0.000	0.000	0.000
197	B	224	ALA	0	-0.021	-0.006	25.333	0.120	0.120	0.000	0.000	0.000	0.000
198	B	225	ALA	0	-0.030	-0.003	26.989	0.143	0.143	0.000	0.000	0.000	0.000
199	B	226	TYR	0	-0.083	-0.057	29.491	-0.087	-0.087	0.000	0.000	0.000	0.000
200	B	227	GLY	0	0.018	0.021	27.493	0.029	0.029	0.000	0.000	0.000	0.000
201	B	228	GLU	-1	-0.884	-0.966	27.889	10.428	10.428	0.000	0.000	0.000	0.000
202	B	229	LYS	1	0.971	0.984	29.656	-9.098	-9.098	0.000	0.000	0.000	0.000
203	B	230	LYS	1	0.902	0.960	32.276	-9.009	-9.009	0.000	0.000	0.000	0.000
204	B	231	SER	0	0.011	0.015	31.807	-0.350	-0.350	0.000	0.000	0.000	0.000
205	B	232	ARG	1	0.779	0.849	33.636	-8.589	-8.589	0.000	0.000	0.000	0.000
206	B	233	LEU	0	-0.017	-0.025	35.435	-0.226	-0.226	0.000	0.000	0.000	0.000
207	B	234	SER	0	-0.018	-0.018	36.548	-0.226	-0.226	0.000	0.000	0.000	0.000
208	B	235	ASN	0	-0.003	-0.026	35.340	-0.355	-0.355	0.000	0.000	0.000	0.000
209	B	236	LEU	0	-0.013	0.012	39.027	-0.171	-0.171	0.000	0.000	0.000	0.000
210	B	237	ILE	0	-0.007	-0.001	40.832	-0.210	-0.210	0.000	0.000	0.000	0.000
211	B	238	LYS	1	0.889	0.945	38.445	-8.074	-8.074	0.000	0.000	0.000	0.000
212	B	239	LEU	0	-0.002	-0.002	41.723	-0.160	-0.160	0.000	0.000	0.000	0.000
213	B	240	ALA	0	-0.009	-0.001	44.798	-0.164	-0.164	0.000	0.000	0.000	0.000
214	B	241	GLN	0	-0.020	-0.020	45.795	-0.058	-0.058	0.000	0.000	0.000	0.000
215	B	242	LYS	1	0.774	0.897	42.830	-7.307	-7.307	0.000	0.000	0.000	0.000
216	B	243	VAL	0	-0.052	-0.024	48.790	-0.136	-0.136	0.000	0.000	0.000	0.000
217	B	244	PRO	0	0.025	0.027	50.940	0.012	0.012	0.000	0.000	0.000	0.000
218	B	245	THR	0	-0.062	-0.039	52.573	-0.021	-0.021	0.000	0.000	0.000	0.000
219	B	246	ALA	0	-0.023	0.006	50.380	-0.061	-0.061	0.000	0.000	0.000	0.000
220	B	247	ASP	-1	-0.879	-0.938	51.821	5.848	5.848	0.000	0.000	0.000	0.000
221	B	248	LEU	0	-0.038	-0.028	45.339	0.120	0.120	0.000	0.000	0.000	0.000
222	B	249	GLU	-1	-0.912	-0.979	46.792	6.538	6.538	0.000	0.000	0.000	0.000
223	B	250	ASP	-1	-0.793	-0.867	47.235	6.314	6.314	0.000	0.000	0.000	0.000
224	B	251	VAL	0	0.018	-0.005	44.959	0.146	0.146	0.000	0.000	0.000	0.000
225	B	252	LEU	0	-0.003	0.008	41.131	0.187	0.187	0.000	0.000	0.000	0.000
226	B	253	PRO	0	0.008	-0.004	41.028	0.253	0.253	0.000	0.000	0.000	0.000
227	B	254	LEU	0	0.000	0.018	40.076	0.249	0.249	0.000	0.000	0.000	0.000
228	B	255	ALA	0	0.027	0.009	38.879	0.212	0.212	0.000	0.000	0.000	0.000
229	B	256	GLU	-1	-0.840	-0.895	36.491	8.769	8.769	0.000	0.000	0.000	0.000
230	B	257	ASP	-1	-0.832	-0.897	35.256	8.844	8.844	0.000	0.000	0.000	0.000
231	B	258	ILE	0	-0.020	-0.011	34.512	0.236	0.236	0.000	0.000	0.000	0.000
232	B	259	THR	0	0.022	-0.003	31.689	0.311	0.311	0.000	0.000	0.000	0.000
233	B	260	ASN	0	-0.025	-0.009	30.813	0.513	0.513	0.000	0.000	0.000	0.000
234	B	261	ILE	0	0.004	0.014	29.812	0.396	0.396	0.000	0.000	0.000	0.000
235	B	262	LEU	0	-0.025	-0.026	29.192	0.384	0.384	0.000	0.000	0.000	0.000
236	B	263	SER	0	-0.011	-0.002	26.385	0.436	0.436	0.000	0.000	0.000	0.000
237	B	264	LYS	1	0.906	0.964	24.939	-11.031	-11.031	0.000	0.000	0.000	0.000
238	B	265	CYS	0	-0.136	-0.084	24.941	0.265	0.265	0.000	0.000	0.000	0.000
239	B	267	GLU	-1	-0.899	-0.947	19.136	15.031	15.031	0.000	0.000	0.000	0.000
240	B	268	SER	0	0.035	0.027	20.425	0.261	0.261	0.000	0.000	0.000	0.000
241	B	269	ALA	0	-0.024	-0.019	16.848	-0.130	-0.130	0.000	0.000	0.000	0.000
242	B	270	SER	0	-0.013	-0.025	18.884	-0.085	-0.085	0.000	0.000	0.000	0.000
243	B	271	GLU	-1	-0.855	-0.913	21.284	11.649	11.649	0.000	0.000	0.000	0.000
244	B	272	ASP	-1	-0.781	-0.911	24.062	11.111	11.111	0.000	0.000	0.000	0.000
245	B	274	MET	0	0.050	0.034	28.363	-0.424	-0.424	0.000	0.000	0.000	0.000
246	B	275	ALA	0	-0.040	-0.035	30.631	-0.403	-0.403	0.000	0.000	0.000	0.000
247	B	276	LYS	1	0.781	0.892	28.196	-11.448	-11.448	0.000	0.000	0.000	0.000
248	B	277	GLU	-1	-0.873	-0.943	30.880	9.833	9.833	0.000	0.000	0.000	0.000
249	B	278	LEU	0	-0.025	-0.010	33.741	-0.282	-0.282	0.000	0.000	0.000	0.000
250	B	279	PRO	0	0.013	-0.008	36.165	-0.259	-0.259	0.000	0.000	0.000	0.000
251	B	280	GLU	-1	-0.835	-0.892	38.409	7.458	7.458	0.000	0.000	0.000	0.000
252	B	281	HIS	1	0.785	0.886	37.475	-8.328	-8.328	0.000	0.000	0.000	0.000
253	B	282	THR	0	-0.083	-0.075	39.541	-0.204	-0.204	0.000	0.000	0.000	0.000
254	B	283	VAL	0	0.037	0.033	42.481	-0.192	-0.192	0.000	0.000	0.000	0.000
255	B	284	LYS	1	0.963	0.992	39.355	-8.158	-8.158	0.000	0.000	0.000	0.000
256	B	285	LEU	0	-0.031	-0.027	41.873	-0.126	-0.126	0.000	0.000	0.000	0.000
257	B	286	CYS	0	-0.080	-0.056	44.833	0.005	0.005	0.000	0.000	0.000	0.000
258	B	287	ASP	-1	-0.903	-0.933	47.383	6.555	6.555	0.000	0.000	0.000	0.000
259	B	288	ASN	0	-0.068	-0.048	46.359	-0.158	-0.158	0.000	0.000	0.000	0.000
260	B	289	LEU	0	-0.030	-0.038	46.401	-0.118	-0.118	0.000	0.000	0.000	0.000
261	B	290	SER	0	-0.019	0.003	50.365	-0.144	-0.144	0.000	0.000	0.000	0.000
262	B	291	THR	0	0.001	0.002	52.181	-0.075	-0.075	0.000	0.000	0.000	0.000
263	B	292	LYS	1	0.801	0.915	52.084	-6.156	-6.156	0.000	0.000	0.000	0.000
264	B	293	ASN	0	-0.005	-0.019	51.861	-0.098	-0.098	0.000	0.000	0.000	0.000
265	B	294	SER	0	0.071	0.032	54.586	0.045	0.045	0.000	0.000	0.000	0.000
266	B	295	LYS	1	0.992	0.996	52.151	-5.846	-5.846	0.000	0.000	0.000	0.000
267	B	296	PHE	0	0.031	-0.009	45.977	0.121	0.121	0.000	0.000	0.000	0.000
268	B	297	GLU	-1	-0.955	-0.966	50.945	5.640	5.640	0.000	0.000	0.000	0.000
269	B	298	ASP	-1	-0.900	-0.948	53.113	5.761	5.761	0.000	0.000	0.000	0.000
270	B	299	CYS	0	-0.052	-0.014	42.209	0.013	0.013	0.000	0.000	0.000	0.000
271	B	301	GLN	0	-0.025	-0.001	49.742	-0.045	-0.045	0.000	0.000	0.000	0.000
272	B	302	GLU	-1	-0.957	-0.966	47.487	6.440	6.440	0.000	0.000	0.000	0.000
273	B	303	LYS	1	0.919	0.960	48.137	-6.414	-6.414	0.000	0.000	0.000	0.000
274	B	304	THR	0	-0.076	-0.086	43.160	0.141	0.141	0.000	0.000	0.000	0.000
275	B	305	ALA	0	0.086	0.045	40.879	-0.027	-0.027	0.000	0.000	0.000	0.000
276	B	306	MET	0	-0.014	-0.011	36.815	0.118	0.118	0.000	0.000	0.000	0.000
277	B	307	ASP	-1	-0.834	-0.882	40.765	7.162	7.162	0.000	0.000	0.000	0.000
278	B	308	VAL	0	0.043	0.040	44.134	-0.052	-0.052	0.000	0.000	0.000	0.000
279	B	309	PHE	0	0.003	-0.004	36.941	-0.018	-0.018	0.000	0.000	0.000	0.000
280	B	310	VAL	0	-0.018	-0.009	40.356	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	312	THR	0	0.016	-0.001	43.276	-0.027	-0.027	0.000	0.000	0.000	0.000
282	B	313	TYR	0	-0.033	-0.001	37.854	0.033	0.033	0.000	0.000	0.000	0.000
283	B	314	PHE	0	-0.007	-0.024	41.200	0.051	0.051	0.000	0.000	0.000	0.000
284	B	315	MET	0	-0.028	0.024	44.685	-0.158	-0.158	0.000	0.000	0.000	0.000
285	B	316	PRO	0	-0.004	-0.019	46.514	0.102	0.102	0.000	0.000	0.000	0.000
286	B	317	ALA	0	0.021	0.021	48.364	-0.018	-0.018	0.000	0.000	0.000	0.000
287	B	318	ALA	0	-0.045	-0.029	49.508	-0.105	-0.105	0.000	0.000	0.000	0.000
288	B	319	GLN	0	-0.030	-0.029	52.898	0.016	0.016	0.000	0.000	0.000	0.000
289	B	320	LEU	0	-0.010	-0.003	51.640	-0.006	-0.006	0.000	0.000	0.000	0.000
290	B	321	PRO	0	-0.012	-0.005	55.654	-0.101	-0.101	0.000	0.000	0.000	0.000
291	B	322	GLU	-1	-0.915	-0.946	57.846	5.034	5.034	0.000	0.000	0.000	0.000
292	B	323	LEU	0	-0.065	-0.035	55.609	-0.043	-0.043	0.000	0.000	0.000	0.000
293	B	324	PRO	0	-0.010	-0.009	59.035	0.004	0.004	0.000	0.000	0.000	0.000
294	B	325	ASP	-1	-0.811	-0.875	55.324	5.748	5.748	0.000	0.000	0.000	0.000
295	B	326	VAL	0	-0.104	-0.062	51.794	-0.025	-0.025	0.000	0.000	0.000	0.000
296	B	327	GLU	-1	-0.840	-0.914	53.135	5.707	5.707	0.000	0.000	0.000	0.000
297	B	328	LEU	0	0.012	0.003	47.342	0.105	0.105	0.000	0.000	0.000	0.000
298	B	329	PRO	0	-0.006	0.010	46.135	-0.101	-0.101	0.000	0.000	0.000	0.000
299	B	330	THR	0	-0.015	-0.015	47.643	0.121	0.121	0.000	0.000	0.000	0.000
300	B	331	ASN	0	-0.002	-0.012	48.483	-0.065	-0.065	0.000	0.000	0.000	0.000
301	B	332	LYS	1	0.985	0.967	44.862	-6.775	-6.775	0.000	0.000	0.000	0.000
302	B	333	ASP	-1	-0.882	-0.925	45.735	6.596	6.596	0.000	0.000	0.000	0.000
303	B	334	VAL	0	-0.092	-0.043	43.368	0.148	0.148	0.000	0.000	0.000	0.000
304	B	335	CYS	0	-0.145	-0.069	41.025	-0.028	-0.028	0.000	0.000	0.000	0.000
305	B	336	ASP	-1	-0.822	-0.899	38.821	8.126	8.126	0.000	0.000	0.000	0.000
306	B	337	PRO	0	-0.046	-0.026	34.893	0.012	0.012	0.000	0.000	0.000	0.000
307	B	338	GLY	0	-0.007	0.012	35.976	0.185	0.185	0.000	0.000	0.000	0.000
308	B	339	ASN	0	-0.109	-0.066	37.243	-0.126	-0.126	0.000	0.000	0.000	0.000
309	B	340	THR	0	0.055	0.015	37.388	-0.010	-0.010	0.000	0.000	0.000	0.000
310	B	341	LYS	1	0.979	0.998	40.435	-7.177	-7.177	0.000	0.000	0.000	0.000
311	B	342	VAL	0	0.039	0.023	43.792	-0.096	-0.096	0.000	0.000	0.000	0.000
312	B	343	MET	0	0.013	-0.001	39.154	-0.081	-0.081	0.000	0.000	0.000	0.000
313	B	344	ASP	-1	-0.748	-0.825	40.619	7.765	7.765	0.000	0.000	0.000	0.000
314	B	345	LYS	1	0.893	0.944	43.360	-6.246	-6.246	0.000	0.000	0.000	0.000
315	B	346	TYR	0	0.016	-0.002	45.593	-0.126	-0.126	0.000	0.000	0.000	0.000
316	B	347	THR	0	0.008	-0.004	42.145	-0.049	-0.049	0.000	0.000	0.000	0.000
317	B	348	PHE	0	-0.033	-0.012	45.248	-0.032	-0.032	0.000	0.000	0.000	0.000
318	B	349	GLU	-1	-0.788	-0.901	47.015	5.916	5.916	0.000	0.000	0.000	0.000
319	B	350	LEU	0	-0.008	0.008	46.681	-0.103	-0.103	0.000	0.000	0.000	0.000
320	B	351	SER	0	0.007	-0.016	45.821	-0.049	-0.049	0.000	0.000	0.000	0.000
321	B	352	ARG	1	0.882	0.960	48.283	-5.917	-5.917	0.000	0.000	0.000	0.000
322	B	353	ARG	1	0.783	0.866	51.211	-5.885	-5.885	0.000	0.000	0.000	0.000
323	B	354	THR	0	-0.016	0.003	50.241	-0.126	-0.126	0.000	0.000	0.000	0.000
324	B	355	HIS	0	-0.052	-0.021	50.787	0.093	0.093	0.000	0.000	0.000	0.000
325	B	356	LEU	0	0.032	0.007	47.431	-0.038	-0.038	0.000	0.000	0.000	0.000
326	B	357	PRO	0	0.021	0.017	45.252	0.072	0.072	0.000	0.000	0.000	0.000
327	B	358	GLU	-1	-0.715	-0.824	39.009	7.930	7.930	0.000	0.000	0.000	0.000
328	B	359	VAL	0	0.028	0.029	39.105	0.075	0.075	0.000	0.000	0.000	0.000
329	B	360	PHE	0	0.001	-0.005	40.865	0.084	0.084	0.000	0.000	0.000	0.000
330	B	361	LEU	0	0.010	-0.001	43.088	0.056	0.056	0.000	0.000	0.000	0.000
331	B	362	SER	0	-0.010	-0.043	38.014	0.042	0.042	0.000	0.000	0.000	0.000
332	B	363	LYS	1	0.825	0.932	38.771	-7.602	-7.602	0.000	0.000	0.000	0.000
333	B	364	VAL	0	0.012	0.011	39.837	0.068	0.068	0.000	0.000	0.000	0.000
334	B	365	LEU	0	0.013	-0.009	41.132	-0.020	-0.020	0.000	0.000	0.000	0.000
335	B	366	GLU	-1	-0.893	-0.933	33.865	8.875	8.875	0.000	0.000	0.000	0.000
336	B	367	PRO	0	-0.021	-0.011	38.415	0.052	0.052	0.000	0.000	0.000	0.000
337	B	368	THR	0	0.014	0.006	39.685	-0.120	-0.120	0.000	0.000	0.000	0.000
338	B	369	LEU	0	0.005	-0.017	40.012	-0.083	-0.083	0.000	0.000	0.000	0.000
339	B	370	LYS	1	0.932	0.978	34.473	-8.605	-8.605	0.000	0.000	0.000	0.000
340	B	371	SER	0	0.025	0.010	39.132	-0.016	-0.016	0.000	0.000	0.000	0.000
341	B	372	LEU	0	0.011	-0.008	42.163	-0.081	-0.081	0.000	0.000	0.000	0.000
342	B	373	GLY	0	0.037	0.019	40.112	-0.075	-0.075	0.000	0.000	0.000	0.000
343	B	374	GLU	-1	-0.981	-0.990	39.216	7.759	7.759	0.000	0.000	0.000	0.000
344	B	375	CYS	0	-0.065	-0.016	41.296	-0.117	-0.117	0.000	0.000	0.000	0.000
345	B	377	ASP	-1	-0.933	-0.957	38.589	7.779	7.779	0.000	0.000	0.000	0.000
346	B	378	VAL	0	-0.033	-0.011	41.462	0.014	0.014	0.000	0.000	0.000	0.000
347	B	379	GLU	-1	-0.965	-0.980	44.478	6.240	6.240	0.000	0.000	0.000	0.000
348	B	380	ASP	-1	-0.831	-0.923	47.445	5.889	5.889	0.000	0.000	0.000	0.000
349	B	381	SER	0	-0.003	-0.035	46.166	0.008	0.008	0.000	0.000	0.000	0.000
350	B	382	THR	0	-0.008	0.004	48.589	0.026	0.026	0.000	0.000	0.000	0.000
351	B	383	THR	0	-0.024	-0.008	51.684	-0.097	-0.097	0.000	0.000	0.000	0.000
352	B	385	PHE	0	0.043	0.001	46.054	-0.010	-0.010	0.000	0.000	0.000	0.000
353	B	386	ASN	0	-0.038	-0.017	50.233	-0.034	-0.034	0.000	0.000	0.000	0.000
354	B	387	ALA	0	-0.032	-0.003	50.831	-0.086	-0.086	0.000	0.000	0.000	0.000
355	B	388	LYS	1	0.904	0.950	43.940	-7.005	-7.005	0.000	0.000	0.000	0.000
356	B	389	GLY	0	0.020	0.016	49.816	0.009	0.009	0.000	0.000	0.000	0.000
357	B	390	PRO	0	-0.020	-0.016	51.841	0.000	0.000	0.000	0.000	0.000	0.000
358	B	391	LEU	0	-0.033	-0.014	50.191	-0.048	-0.048	0.000	0.000	0.000	0.000
359	B	392	LEU	0	0.059	0.026	45.334	0.016	0.016	0.000	0.000	0.000	0.000
360	B	393	LYS	1	0.881	0.949	49.188	-5.536	-5.536	0.000	0.000	0.000	0.000
361	B	394	LYS	1	0.928	0.967	52.057	-5.705	-5.705	0.000	0.000	0.000	0.000
362	B	395	GLU	-1	-0.936	-0.978	47.176	6.551	6.551	0.000	0.000	0.000	0.000
363	B	396	LEU	0	0.009	0.012	46.873	0.048	0.048	0.000	0.000	0.000	0.000
364	B	397	SER	0	0.003	0.002	49.286	-0.023	-0.023	0.000	0.000	0.000	0.000
365	B	398	SER	0	0.060	0.039	51.253	0.006	0.006	0.000	0.000	0.000	0.000
366	B	399	PHE	0	-0.041	-0.022	43.966	-0.016	-0.016	0.000	0.000	0.000	0.000
367	B	400	ILE	0	0.029	-0.001	49.125	0.034	0.034	0.000	0.000	0.000	0.000
368	B	401	ASP	-1	-0.888	-0.939	50.542	5.609	5.609	0.000	0.000	0.000	0.000
369	B	402	LYS	1	0.838	0.917	49.740	-6.176	-6.176	0.000	0.000	0.000	0.000
370	B	403	GLY	0	0.038	0.018	49.263	-0.004	-0.004	0.000	0.000	0.000	0.000
371	B	404	GLN	0	-0.022	-0.021	49.905	-0.045	-0.045	0.000	0.000	0.000	0.000
372	B	405	GLU	-1	-0.907	-0.934	52.942	5.548	5.548	0.000	0.000	0.000	0.000
373	B	406	LEU	0	-0.067	-0.036	48.078	-0.048	-0.048	0.000	0.000	0.000	0.000
374	B	407	CYS	0	-0.073	-0.024	44.136	0.028	0.028	0.000	0.000	0.000	0.000
375	B	408	ALA	0	0.020	0.026	51.825	-0.048	-0.048	0.000	0.000	0.000	0.000
376	B	409	ASP	-1	-0.945	-0.984	55.589	5.254	5.254	0.000	0.000	0.000	0.000
377	B	410	TYR	0	-0.031	-0.013	48.740	-0.054	-0.054	0.000	0.000	0.000	0.000
378	B	411	SER	0	0.011	0.005	51.809	0.045	0.045	0.000	0.000	0.000	0.000
379	B	412	GLU	-1	-0.884	-0.938	53.689	5.569	5.569	0.000	0.000	0.000	0.000
380	B	413	ASN	0	-0.069	-0.043	56.564	-0.218	-0.218	0.000	0.000	0.000	0.000
381	B	414	THR	0	0.059	0.039	56.090	0.095	0.095	0.000	0.000	0.000	0.000
382	B	415	PHE	0	0.136	0.052	51.753	-0.082	-0.082	0.000	0.000	0.000	0.000
383	B	416	THR	0	-0.041	-0.036	55.377	-0.025	-0.025	0.000	0.000	0.000	0.000
384	B	417	GLU	-1	-0.856	-0.935	58.474	4.889	4.889	0.000	0.000	0.000	0.000
385	B	418	TYR	0	0.020	0.019	53.348	-0.025	-0.025	0.000	0.000	0.000	0.000
386	B	419	LYS	1	0.942	0.964	55.000	-5.637	-5.637	0.000	0.000	0.000	0.000
387	B	420	LYS	1	0.851	0.943	58.184	-4.913	-4.913	0.000	0.000	0.000	0.000
388	B	421	LYS	1	0.971	0.995	60.524	-5.105	-5.105	0.000	0.000	0.000	0.000
389	B	422	LEU	0	-0.001	0.016	55.106	-0.040	-0.040	0.000	0.000	0.000	0.000
390	B	423	ALA	0	-0.011	-0.018	59.287	-0.025	-0.025	0.000	0.000	0.000	0.000
391	B	424	GLU	-1	-0.831	-0.890	61.532	4.696	4.696	0.000	0.000	0.000	0.000
392	B	425	ARG	1	0.952	0.981	57.341	-5.394	-5.394	0.000	0.000	0.000	0.000
393	B	426	LEU	0	-0.038	-0.023	57.317	-0.007	-0.007	0.000	0.000	0.000	0.000
394	B	427	LYS	1	0.805	0.869	61.461	-4.775	-4.775	0.000	0.000	0.000	0.000
395	B	428	ALA	0	-0.024	0.000	65.005	-0.050	-0.050	0.000	0.000	0.000	0.000
396	B	429	LYS	1	0.897	0.955	58.445	-5.341	-5.341	0.000	0.000	0.000	0.000
397	B	430	LEU	0	-0.055	-0.018	59.923	0.018	0.018	0.000	0.000	0.000	0.000
398	B	431	PRO	0	0.018	-0.001	64.489	-0.012	-0.012	0.000	0.000	0.000	0.000
399	B	432	ASP	-1	-0.912	-0.945	67.227	4.470	4.470	0.000	0.000	0.000	0.000
400	B	433	ALA	0	-0.045	0.003	63.395	0.021	0.021	0.000	0.000	0.000	0.000
401	B	434	THR	0	0.007	-0.006	64.124	-0.044	-0.044	0.000	0.000	0.000	0.000
402	B	435	PRO	0	0.038	-0.016	64.201	0.078	0.078	0.000	0.000	0.000	0.000
403	B	436	LYS	1	0.871	0.935	61.589	-4.847	-4.847	0.000	0.000	0.000	0.000
404	B	437	GLU	-1	-0.824	-0.900	59.924	5.070	5.070	0.000	0.000	0.000	0.000
405	B	438	LEU	0	0.060	0.026	59.186	0.100	0.100	0.000	0.000	0.000	0.000
406	B	439	ALA	0	-0.045	-0.019	59.172	0.074	0.074	0.000	0.000	0.000	0.000
407	B	440	LYS	1	0.955	0.966	55.389	-5.332	-5.332	0.000	0.000	0.000	0.000
408	B	441	LEU	0	0.020	0.028	54.467	0.126	0.126	0.000	0.000	0.000	0.000
409	B	442	VAL	0	0.029	0.013	54.593	0.092	0.092	0.000	0.000	0.000	0.000
410	B	443	ASN	0	-0.044	-0.012	51.726	0.098	0.098	0.000	0.000	0.000	0.000
411	B	444	LYS	1	0.978	0.997	50.359	-5.976	-5.976	0.000	0.000	0.000	0.000
412	B	445	ARG	1	0.872	0.958	49.802	-5.867	-5.867	0.000	0.000	0.000	0.000
413	B	446	SER	0	-0.044	-0.054	50.941	0.065	0.065	0.000	0.000	0.000	0.000
414	B	447	ASP	-1	-0.909	-0.948	46.412	6.713	6.713	0.000	0.000	0.000	0.000
415	B	448	PHE	0	0.070	0.044	44.169	0.100	0.100	0.000	0.000	0.000	0.000
416	B	449	ALA	0	0.013	-0.013	46.344	0.107	0.107	0.000	0.000	0.000	0.000
417	B	450	SER	0	-0.115	-0.075	47.540	0.055	0.055	0.000	0.000	0.000	0.000
418	B	451	ASN	0	0.008	0.007	42.594	0.207	0.207	0.000	0.000	0.000	0.000
419	B	452	CYS	0	-0.044	-0.044	36.848	0.020	0.020	0.000	0.000	0.000	0.000
420	B	454	SER	0	0.012	0.004	44.981	-0.173	-0.173	0.000	0.000	0.000	0.000
421	B	455	ILE	0	0.003	0.000	43.342	0.130	0.130	0.000	0.000	0.000	0.000
422	B	456	ASN	0	-0.069	-0.049	40.363	0.257	0.257	0.000	0.000	0.000	0.000
423	B	457	SER	0	-0.003	0.013	40.159	0.049	0.049	0.000	0.000	0.000	0.000
424	B	458	PRO	0	-0.036	-0.001	36.588	0.127	0.127	0.000	0.000	0.000	0.000
425	B	459	PRO	0	0.039	0.001	33.920	-0.090	-0.090	0.000	0.000	0.000	0.000
426	B	460	LEU	0	-0.028	-0.017	29.631	-0.019	-0.019	0.000	0.000	0.000	0.000
427	B	461	TYR	0	-0.003	-0.004	33.981	-0.120	-0.120	0.000	0.000	0.000	0.000
428	B	463	ASP	-1	-0.951	-0.951	35.884	8.177	8.177	0.000	0.000	0.000	0.000
429	B	464	SER	0	0.074	0.022	37.091	-0.064	-0.064	0.000	0.000	0.000	0.000
430	B	465	GLU	-1	-0.956	-0.975	38.661	7.068	7.068	0.000	0.000	0.000	0.000
431	B	466	ILE	0	-0.034	-0.022	41.192	-0.221	-0.221	0.000	0.000	0.000	0.000
432	B	467	ASP	-1	-0.870	-0.922	39.159	7.490	7.490	0.000	0.000	0.000	0.000
433	B	468	ALA	0	-0.088	-0.057	42.655	-0.175	-0.175	0.000	0.000	0.000	0.000
434	B	469	GLU	-1	-0.854	-0.954	44.756	6.144	6.144	0.000	0.000	0.000	0.000
435	B	470	LEU	0	-0.027	0.005	44.608	-0.180	-0.180	0.000	0.000	0.000	0.000
436	B	471	LYS	1	0.886	0.950	44.135	-6.953	-6.953	0.000	0.000	0.000	0.000
437	B	472	ASN	0	-0.063	-0.022	49.376	-0.216	-0.216	0.000	0.000	0.000	0.000
438	B	473	ILE	0	0.001	0.001	51.428	-0.046	-0.046	0.000	0.000	0.000	0.000
439	B	474	LEU	0	-0.043	-0.033	54.200	-0.039	-0.039	0.000	0.000	0.000	0.000

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