FMO DATABASE

FMODB ID: YQKR2

Calculation Name: 1KW2-B-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	440
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7867354.656718
FMO2-HF: Nuclear repulsion	7683127.805851
FMO2-HF: Total energy	-184226.850868
FMO2-MP2: Total energy	-184741.955736

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:21:ACE )

Summations of interaction energy for fragment #1(B:21:ACE )

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.
1.6	2.806	-0.003	-0.622	-0.582	0

Interaction energy analysis for fragmet #1(B:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	B	23	TYR	0	0.024	-0.001	3.701	0.804	2.010	-0.003	-0.622	-0.582
4	B	24	GLU	-1	-0.864	-0.928	5.812	-0.516	-0.516	0.000	0.000	0.000
5	B	25	LYS	1	0.867	0.928	6.861	1.559	1.559	0.000	0.000	0.000
6	B	26	ASN	0	-0.023	-0.001	6.463	0.333	0.333	0.000	0.000	0.000
7	B	27	LYS	1	0.931	0.972	10.136	0.321	0.321	0.000	0.000	0.000
8	B	28	VAL	0	-0.006	0.001	11.834	0.073	0.073	0.000	0.000	0.000
9	B	75	CYS	0	0.018	0.010	12.822	-0.027	-0.027	0.000	0.000	0.000
10	B	30	LYS	1	0.943	0.976	14.189	0.158	0.158	0.000	0.000	0.000
11	B	31	GLU	-1	-0.880	-0.960	16.014	-0.115	-0.115	0.000	0.000	0.000
12	B	32	PHE	0	-0.010	0.011	17.593	0.025	0.025	0.000	0.000	0.000
13	B	33	SER	0	-0.062	-0.030	18.377	0.029	0.029	0.000	0.000	0.000
14	B	34	HIS	0	-0.053	-0.010	20.251	0.020	0.020	0.000	0.000	0.000
15	B	35	LEU	0	-0.056	-0.030	21.098	0.014	0.014	0.000	0.000	0.000
16	B	36	GLY	0	0.055	0.046	23.107	0.011	0.011	0.000	0.000	0.000
17	B	37	LYS	1	0.902	0.938	23.938	0.141	0.141	0.000	0.000	0.000
18	B	38	GLU	-1	-0.904	-0.932	24.985	-0.090	-0.090	0.000	0.000	0.000
19	B	39	ASP	-1	-0.849	-0.926	26.004	-0.093	-0.093	0.000	0.000	0.000
20	B	40	PHE	0	-0.014	-0.006	17.720	-0.003	-0.003	0.000	0.000	0.000
21	B	41	THR	0	-0.022	-0.046	22.679	-0.015	-0.015	0.000	0.000	0.000
22	B	42	SER	0	-0.010	0.000	24.831	0.004	0.004	0.000	0.000	0.000
23	B	43	LEU	0	-0.014	-0.005	20.152	0.003	0.003	0.000	0.000	0.000
24	B	44	SER	0	-0.012	-0.022	21.004	-0.011	-0.011	0.000	0.000	0.000
25	B	45	LEU	0	0.011	0.016	22.434	-0.002	-0.002	0.000	0.000	0.000
26	B	46	VAL	0	0.014	0.025	25.364	0.004	0.004	0.000	0.000	0.000
27	B	47	LEU	0	-0.051	-0.029	17.950	0.003	0.003	0.000	0.000	0.000
28	B	48	TYR	0	-0.029	-0.041	17.426	-0.006	-0.006	0.000	0.000	0.000
29	B	49	SER	0	0.020	0.002	23.173	0.007	0.007	0.000	0.000	0.000
30	B	50	ARG	1	0.863	0.952	22.010	0.091	0.091	0.000	0.000	0.000
31	B	51	LYS	1	0.932	0.973	16.648	0.221	0.221	0.000	0.000	0.000
32	B	52	PHE	0	-0.021	-0.010	21.859	0.000	0.000	0.000	0.000	0.000
33	B	53	PRO	0	0.046	0.036	26.319	0.002	0.002	0.000	0.000	0.000
34	B	54	SER	0	-0.002	-0.010	29.499	0.005	0.005	0.000	0.000	0.000
35	B	55	GLY	0	-0.033	-0.005	29.417	0.001	0.001	0.000	0.000	0.000
36	B	56	THR	0	0.021	-0.009	30.386	0.002	0.002	0.000	0.000	0.000
37	B	57	PHE	0	0.062	0.025	31.479	-0.006	-0.006	0.000	0.000	0.000
38	B	58	GLU	-1	-0.895	-0.941	31.742	-0.095	-0.095	0.000	0.000	0.000
39	B	59	GLN	0	0.052	0.027	29.187	-0.006	-0.006	0.000	0.000	0.000
40	B	60	VAL	0	-0.012	-0.005	26.252	-0.013	-0.013	0.000	0.000	0.000
41	B	61	SER	0	0.006	-0.010	26.686	-0.012	-0.012	0.000	0.000	0.000
42	B	62	GLN	0	-0.043	-0.019	27.779	-0.003	-0.003	0.000	0.000	0.000
43	B	63	LEU	0	0.038	0.032	20.930	-0.012	-0.012	0.000	0.000	0.000
44	B	64	VAL	0	0.009	0.010	22.834	-0.021	-0.021	0.000	0.000	0.000
45	B	65	LYS	1	0.896	0.961	23.235	0.108	0.108	0.000	0.000	0.000
46	B	66	GLU	-1	-0.866	-0.963	22.712	-0.174	-0.174	0.000	0.000	0.000
47	B	67	VAL	0	-0.005	-0.004	17.771	-0.026	-0.026	0.000	0.000	0.000
48	B	68	VAL	0	-0.018	-0.012	18.800	-0.034	-0.034	0.000	0.000	0.000
49	B	69	SER	0	-0.051	-0.021	20.408	-0.015	-0.015	0.000	0.000	0.000
50	B	70	LEU	0	-0.060	-0.030	16.179	-0.008	-0.008	0.000	0.000	0.000
51	B	71	THR	0	0.033	0.008	15.795	-0.028	-0.028	0.000	0.000	0.000
52	B	72	GLU	-1	-0.833	-0.929	16.911	-0.170	-0.170	0.000	0.000	0.000
53	B	73	ALA	0	-0.013	-0.009	19.058	-0.005	-0.005	0.000	0.000	0.000
54	B	83	CYS	0	-0.028	0.002	11.588	0.029	0.029	0.000	0.000	0.000
55	B	76	ALA	0	-0.036	-0.001	15.961	0.030	0.030	0.000	0.000	0.000
56	B	77	GLU	-1	-0.953	-0.988	17.177	-0.140	-0.140	0.000	0.000	0.000
57	B	78	GLY	0	-0.031	-0.020	16.230	-0.003	-0.003	0.000	0.000	0.000
58	B	79	ALA	0	0.026	0.024	15.565	0.021	0.021	0.000	0.000	0.000
59	B	80	ASP	-1	-0.879	-0.952	14.603	-0.361	-0.361	0.000	0.000	0.000
60	B	81	PRO	0	-0.036	-0.025	10.377	-0.049	-0.049	0.000	0.000	0.000
61	B	82	ASP	-1	-0.821	-0.880	9.849	-0.709	-0.709	0.000	0.000	0.000
62	B	84	TYR	0	0.013	-0.007	6.560	-0.122	-0.122	0.000	0.000	0.000
63	B	85	ASP	-1	-0.975	-1.008	8.821	-1.010	-1.010	0.000	0.000	0.000
64	B	86	THR	0	-0.008	-0.008	10.839	0.129	0.129	0.000	0.000	0.000
65	B	87	ARG	1	0.877	0.915	14.310	0.336	0.336	0.000	0.000	0.000
66	B	88	THR	0	-0.022	-0.009	12.051	0.067	0.067	0.000	0.000	0.000
67	B	89	SER	0	0.003	0.007	13.986	0.057	0.057	0.000	0.000	0.000
68	B	90	ALA	0	0.015	-0.002	15.680	0.047	0.047	0.000	0.000	0.000
69	B	91	LEU	0	-0.004	0.010	17.610	0.031	0.031	0.000	0.000	0.000
70	B	92	SER	0	0.001	0.006	16.692	0.029	0.029	0.000	0.000	0.000
71	B	93	ALA	0	-0.032	-0.014	19.356	0.026	0.026	0.000	0.000	0.000
72	B	94	LYS	1	0.919	0.962	21.460	0.166	0.166	0.000	0.000	0.000
73	B	95	SER	0	-0.084	-0.051	22.071	0.015	0.015	0.000	0.000	0.000
74	B	112	CYS	0	-0.096	-0.051	22.726	-0.001	-0.001	0.000	0.000	0.000
75	B	97	GLU	-1	-0.988	-0.975	25.600	-0.091	-0.091	0.000	0.000	0.000
76	B	98	SER	0	0.002	-0.003	28.632	0.001	0.001	0.000	0.000	0.000
77	B	99	ASN	0	-0.041	-0.020	31.916	0.002	0.002	0.000	0.000	0.000
78	B	100	SER	0	0.035	0.029	26.782	-0.003	-0.003	0.000	0.000	0.000
79	B	101	PRO	0	-0.015	-0.008	27.929	0.004	0.004	0.000	0.000	0.000
80	B	102	PHE	0	-0.049	-0.030	22.725	-0.003	-0.003	0.000	0.000	0.000
81	B	103	PRO	0	-0.031	0.011	25.314	0.008	0.008	0.000	0.000	0.000
82	B	104	VAL	0	0.020	-0.003	25.197	-0.012	-0.012	0.000	0.000	0.000
83	B	105	HIS	0	0.000	0.004	21.095	0.005	0.005	0.000	0.000	0.000
84	B	106	PRO	0	0.017	0.005	25.710	0.000	0.000	0.000	0.000	0.000
85	B	107	GLY	0	0.053	0.025	26.525	0.000	0.000	0.000	0.000	0.000
86	B	108	THR	0	0.037	-0.002	23.704	-0.006	-0.006	0.000	0.000	0.000
87	B	109	ALA	0	-0.007	-0.017	25.236	-0.003	-0.003	0.000	0.000	0.000
88	B	110	GLU	-1	-0.929	-0.956	26.369	-0.055	-0.055	0.000	0.000	0.000
89	B	122	CYS	0	0.005	-0.006	15.674	0.011	0.011	0.000	0.000	0.000
90	B	113	THR	0	-0.068	-0.022	24.393	0.001	0.001	0.000	0.000	0.000
91	B	114	LYS	1	0.959	0.998	22.257	0.062	0.062	0.000	0.000	0.000
92	B	115	GLU	-1	-0.861	-0.943	21.052	-0.112	-0.112	0.000	0.000	0.000
93	B	116	GLY	0	0.057	0.021	17.760	0.006	0.006	0.000	0.000	0.000
94	B	117	LEU	0	-0.025	-0.039	11.391	-0.019	-0.019	0.000	0.000	0.000
95	B	118	GLU	-1	-0.908	-0.948	15.087	-0.069	-0.069	0.000	0.000	0.000
96	B	119	ARG	1	0.943	0.987	18.116	0.148	0.148	0.000	0.000	0.000
97	B	120	LYS	1	0.840	0.931	9.267	0.725	0.725	0.000	0.000	0.000
98	B	121	LEU	0	0.013	0.023	14.031	-0.028	-0.028	0.000	0.000	0.000
99	B	123	MET	0	0.019	-0.023	18.072	0.012	0.012	0.000	0.000	0.000
100	B	124	ALA	0	-0.054	-0.012	14.341	-0.003	-0.003	0.000	0.000	0.000
101	B	125	ALA	0	-0.035	-0.019	16.362	0.014	0.014	0.000	0.000	0.000
102	B	126	LEU	0	-0.068	-0.007	18.683	0.018	0.018	0.000	0.000	0.000
103	B	127	LYS	1	0.951	0.973	20.872	0.026	0.026	0.000	0.000	0.000
104	B	128	HIS	0	-0.006	0.014	22.854	-0.012	-0.012	0.000	0.000	0.000
105	B	129	GLN	0	-0.010	-0.014	24.628	0.004	0.004	0.000	0.000	0.000
106	B	130	PRO	0	0.004	-0.003	28.130	-0.004	-0.004	0.000	0.000	0.000
107	B	131	GLN	0	0.064	0.049	29.951	0.005	0.005	0.000	0.000	0.000
108	B	132	GLU	-1	-0.827	-0.930	33.162	-0.027	-0.027	0.000	0.000	0.000
109	B	133	PHE	0	-0.029	-0.016	35.933	0.003	0.003	0.000	0.000	0.000
110	B	134	PRO	0	-0.052	-0.018	36.619	-0.002	-0.002	0.000	0.000	0.000
111	B	135	THR	0	-0.017	-0.024	38.027	0.002	0.002	0.000	0.000	0.000
112	B	136	TYR	0	0.013	0.016	37.622	0.001	0.001	0.000	0.000	0.000
113	B	137	VAL	0	0.008	-0.001	39.704	0.003	0.003	0.000	0.000	0.000
114	B	138	GLU	-1	-0.849	-0.879	42.385	-0.037	-0.037	0.000	0.000	0.000
115	B	139	PRO	0	0.018	0.015	42.444	0.002	0.002	0.000	0.000	0.000
116	B	140	THR	0	-0.005	-0.017	45.742	0.001	0.001	0.000	0.000	0.000
117	B	141	ASN	0	0.057	0.003	47.639	-0.002	-0.002	0.000	0.000	0.000
118	B	142	ASP	-1	-0.921	-0.957	48.484	-0.032	-0.032	0.000	0.000	0.000
119	B	143	GLU	-1	-0.833	-0.905	47.193	-0.035	-0.035	0.000	0.000	0.000
120	B	144	ILE	0	-0.009	0.002	43.148	-0.002	-0.002	0.000	0.000	0.000
121	B	190	CYS	0	-0.036	-0.017	44.730	0.000	0.000	0.000	0.000	0.000
122	B	146	GLU	-1	-0.857	-0.924	46.854	-0.035	-0.035	0.000	0.000	0.000
123	B	147	ALA	0	-0.019	-0.009	43.215	-0.001	-0.001	0.000	0.000	0.000
124	B	148	PHE	0	-0.001	-0.003	39.262	-0.002	-0.002	0.000	0.000	0.000
125	B	149	ARG	1	0.848	0.925	43.096	0.035	0.035	0.000	0.000	0.000
126	B	150	LYS	1	0.838	0.912	45.182	0.038	0.038	0.000	0.000	0.000
127	B	151	ASP	-1	-0.840	-0.924	39.492	-0.063	-0.063	0.000	0.000	0.000
128	B	152	PRO	0	0.023	0.019	39.246	-0.002	-0.002	0.000	0.000	0.000
129	B	153	LYS	1	0.885	0.943	34.192	0.070	0.070	0.000	0.000	0.000
130	B	154	GLU	-1	-0.907	-0.954	35.235	-0.065	-0.065	0.000	0.000	0.000
131	B	155	TYR	0	0.074	0.053	36.926	0.000	0.000	0.000	0.000	0.000
132	B	156	ALA	0	-0.004	-0.016	34.499	0.000	0.000	0.000	0.000	0.000
133	B	157	ASN	0	-0.022	-0.028	31.784	-0.004	-0.004	0.000	0.000	0.000
134	B	158	GLN	0	0.003	0.000	32.798	-0.002	-0.002	0.000	0.000	0.000
135	B	159	PHE	0	0.018	0.021	34.697	0.001	0.001	0.000	0.000	0.000
136	B	160	MET	0	-0.042	-0.027	30.052	-0.001	-0.001	0.000	0.000	0.000
137	B	161	TRP	0	-0.001	0.021	29.891	0.000	0.000	0.000	0.000	0.000
138	B	162	GLU	-1	-0.851	-0.918	31.481	-0.051	-0.051	0.000	0.000	0.000
139	B	163	TYR	0	-0.002	0.003	32.488	0.003	0.003	0.000	0.000	0.000
140	B	164	SER	0	-0.035	-0.041	28.154	0.002	0.002	0.000	0.000	0.000
141	B	165	THR	0	-0.061	-0.014	29.538	0.001	0.001	0.000	0.000	0.000
142	B	166	ASN	0	-0.049	-0.036	30.781	0.006	0.006	0.000	0.000	0.000
143	B	167	TYR	0	-0.058	-0.038	32.307	0.005	0.005	0.000	0.000	0.000
144	B	168	GLY	0	0.043	0.015	28.303	0.000	0.000	0.000	0.000	0.000
145	B	169	GLN	0	0.000	-0.014	26.214	-0.010	-0.010	0.000	0.000	0.000
146	B	170	ALA	0	-0.011	0.011	28.185	0.005	0.005	0.000	0.000	0.000
147	B	171	PRO	0	0.019	0.025	25.433	-0.008	-0.008	0.000	0.000	0.000
148	B	172	LEU	0	-0.001	-0.002	20.771	-0.003	-0.003	0.000	0.000	0.000
149	B	173	SER	0	-0.006	-0.010	24.519	-0.001	-0.001	0.000	0.000	0.000
150	B	174	LEU	0	0.032	0.009	25.762	0.000	0.000	0.000	0.000	0.000
151	B	175	LEU	0	0.004	0.017	26.743	0.000	0.000	0.000	0.000	0.000
152	B	176	VAL	0	-0.008	0.003	24.615	-0.001	-0.001	0.000	0.000	0.000
153	B	177	SER	0	-0.023	-0.014	28.048	0.003	0.003	0.000	0.000	0.000
154	B	178	TYR	0	0.051	0.026	30.694	0.003	0.003	0.000	0.000	0.000
155	B	179	THR	0	0.000	-0.014	30.296	0.000	0.000	0.000	0.000	0.000
156	B	180	LYS	1	0.955	0.982	28.400	0.075	0.075	0.000	0.000	0.000
157	B	181	SER	0	-0.020	-0.025	32.807	0.003	0.003	0.000	0.000	0.000
158	B	182	TYR	0	-0.076	-0.059	35.838	0.002	0.002	0.000	0.000	0.000
159	B	183	LEU	0	0.017	0.005	33.423	0.002	0.002	0.000	0.000	0.000
160	B	184	SER	0	-0.021	-0.004	36.764	0.001	0.001	0.000	0.000	0.000
161	B	185	MET	0	-0.029	0.006	38.382	0.003	0.003	0.000	0.000	0.000
162	B	186	VAL	0	-0.041	-0.019	40.403	0.002	0.002	0.000	0.000	0.000
163	B	187	GLY	0	0.001	0.002	40.819	0.001	0.001	0.000	0.000	0.000
164	B	188	SER	0	-0.040	-0.019	42.081	0.001	0.001	0.000	0.000	0.000
165	B	198	CYS	0	-0.012	0.010	44.355	0.003	0.003	0.000	0.000	0.000
166	B	191	THR	0	-0.057	-0.014	46.131	0.001	0.001	0.000	0.000	0.000
167	B	192	SER	0	-0.049	-0.018	48.739	0.002	0.002	0.000	0.000	0.000
168	B	193	ALA	0	-0.010	-0.015	50.435	0.000	0.000	0.000	0.000	0.000
169	B	194	SER	0	-0.003	-0.013	53.354	0.000	0.000	0.000	0.000	0.000
170	B	195	PRO	0	0.075	0.040	50.092	0.000	0.000	0.000	0.000	0.000
171	B	196	THR	0	-0.001	0.004	50.513	-0.001	-0.001	0.000	0.000	0.000
172	B	197	VAL	0	0.003	0.000	52.063	0.000	0.000	0.000	0.000	0.000
173	B	199	PHE	0	0.099	0.019	44.250	0.000	0.000	0.000	0.000	0.000
174	B	200	LEU	0	-0.049	-0.007	47.539	0.000	0.000	0.000	0.000	0.000
175	B	201	LYS	1	0.933	0.956	47.585	0.023	0.023	0.000	0.000	0.000
176	B	202	GLU	-1	-0.872	-0.966	43.578	-0.030	-0.030	0.000	0.000	0.000
177	B	203	ARG	1	0.875	0.907	43.810	0.031	0.031	0.000	0.000	0.000
178	B	204	LEU	0	-0.065	-0.022	44.382	0.000	0.000	0.000	0.000	0.000
179	B	205	GLN	0	-0.060	-0.020	42.960	0.002	0.002	0.000	0.000	0.000
180	B	206	LEU	0	0.031	0.014	38.760	0.000	0.000	0.000	0.000	0.000
181	B	207	LYS	1	0.941	0.988	40.082	0.018	0.018	0.000	0.000	0.000
182	B	208	HIS	0	0.007	0.007	37.132	0.000	0.000	0.000	0.000	0.000
183	B	209	LEU	0	0.054	0.026	33.371	0.000	0.000	0.000	0.000	0.000
184	B	210	SER	0	-0.008	0.002	36.228	-0.002	-0.002	0.000	0.000	0.000
185	B	211	LEU	0	0.043	0.007	37.573	-0.001	-0.001	0.000	0.000	0.000
186	B	212	LEU	0	0.025	0.026	33.768	0.000	0.000	0.000	0.000	0.000
187	B	213	THR	0	0.006	0.013	32.010	-0.001	-0.001	0.000	0.000	0.000
188	B	214	THR	0	0.030	0.006	33.576	-0.001	-0.001	0.000	0.000	0.000
189	B	215	LEU	0	-0.054	-0.015	35.940	0.000	0.000	0.000	0.000	0.000
190	B	216	SER	0	0.014	-0.023	31.151	0.002	0.002	0.000	0.000	0.000
191	B	217	ASN	0	0.023	0.021	31.215	-0.003	-0.003	0.000	0.000	0.000
192	B	218	ARG	1	0.897	0.962	32.298	0.031	0.031	0.000	0.000	0.000
193	B	219	VAL	0	0.074	0.021	32.817	0.001	0.001	0.000	0.000	0.000
194	B	266	CYS	0	0.020	0.018	26.545	-0.002	-0.002	0.000	0.000	0.000
195	B	221	SER	0	-0.075	-0.031	29.325	-0.001	-0.001	0.000	0.000	0.000
196	B	222	GLN	0	0.015	0.002	30.997	0.002	0.002	0.000	0.000	0.000
197	B	223	TYR	0	-0.009	-0.004	26.053	0.001	0.001	0.000	0.000	0.000
198	B	224	ALA	0	-0.024	-0.008	26.446	0.003	0.003	0.000	0.000	0.000
199	B	225	ALA	0	-0.034	-0.005	27.791	0.000	0.000	0.000	0.000	0.000
200	B	226	TYR	0	-0.081	-0.056	30.403	0.002	0.002	0.000	0.000	0.000
201	B	227	GLY	0	0.014	0.018	27.612	0.004	0.004	0.000	0.000	0.000
202	B	228	GLU	-1	-0.885	-0.966	27.393	0.021	0.021	0.000	0.000	0.000
203	B	229	LYS	1	0.969	0.983	29.421	-0.020	-0.020	0.000	0.000	0.000
204	B	230	LYS	1	0.900	0.959	31.969	0.006	0.006	0.000	0.000	0.000
205	B	231	SER	0	0.012	0.014	32.011	-0.001	-0.001	0.000	0.000	0.000
206	B	232	ARG	1	0.782	0.852	33.484	-0.017	-0.017	0.000	0.000	0.000
207	B	233	LEU	0	-0.018	-0.027	35.253	0.000	0.000	0.000	0.000	0.000
208	B	234	SER	0	-0.023	-0.021	36.878	-0.001	-0.001	0.000	0.000	0.000
209	B	235	ASN	0	0.005	-0.021	35.818	-0.002	-0.002	0.000	0.000	0.000
210	B	236	LEU	0	-0.009	0.015	39.306	0.000	0.000	0.000	0.000	0.000
211	B	237	ILE	0	-0.018	-0.007	40.918	0.000	0.000	0.000	0.000	0.000
212	B	238	LYS	1	0.897	0.947	39.383	0.011	0.011	0.000	0.000	0.000
213	B	239	LEU	0	0.004	0.003	41.959	0.000	0.000	0.000	0.000	0.000
214	B	240	ALA	0	-0.010	-0.002	45.134	0.000	0.000	0.000	0.000	0.000
215	B	241	GLN	0	-0.025	-0.022	46.375	-0.001	-0.001	0.000	0.000	0.000
216	B	242	LYS	1	0.776	0.898	43.697	0.007	0.007	0.000	0.000	0.000
217	B	243	VAL	0	-0.053	-0.024	49.258	0.000	0.000	0.000	0.000	0.000
218	B	244	PRO	0	0.029	0.028	51.263	0.001	0.001	0.000	0.000	0.000
219	B	245	THR	0	-0.069	-0.042	52.728	0.001	0.001	0.000	0.000	0.000
220	B	246	ALA	0	-0.020	0.007	50.341	0.001	0.001	0.000	0.000	0.000
221	B	247	ASP	-1	-0.884	-0.942	51.399	0.006	0.006	0.000	0.000	0.000
222	B	248	LEU	0	-0.040	-0.028	44.649	0.000	0.000	0.000	0.000	0.000
223	B	249	GLU	-1	-0.917	-0.981	46.248	0.011	0.011	0.000	0.000	0.000
224	B	250	ASP	-1	-0.793	-0.868	46.702	0.006	0.006	0.000	0.000	0.000
225	B	251	VAL	0	0.020	-0.003	44.900	0.000	0.000	0.000	0.000	0.000
226	B	252	LEU	0	-0.006	0.006	40.495	0.000	0.000	0.000	0.000	0.000
227	B	253	PRO	0	-0.001	-0.010	40.589	0.000	0.000	0.000	0.000	0.000
228	B	254	LEU	0	0.013	0.025	39.766	0.000	0.000	0.000	0.000	0.000
229	B	255	ALA	0	0.030	0.013	38.899	-0.001	-0.001	0.000	0.000	0.000
230	B	256	GLU	-1	-0.854	-0.902	35.774	0.018	0.018	0.000	0.000	0.000
231	B	257	ASP	-1	-0.851	-0.912	34.944	0.007	0.007	0.000	0.000	0.000
232	B	258	ILE	0	0.009	0.007	34.770	-0.001	-0.001	0.000	0.000	0.000
233	B	259	THR	0	0.005	-0.013	31.383	-0.003	-0.003	0.000	0.000	0.000
234	B	260	ASN	0	-0.030	-0.013	30.589	0.001	0.001	0.000	0.000	0.000
235	B	261	ILE	0	0.008	0.017	29.767	0.000	0.000	0.000	0.000	0.000
236	B	262	LEU	0	-0.027	-0.027	29.671	-0.003	-0.003	0.000	0.000	0.000
237	B	263	SER	0	-0.015	-0.004	26.312	-0.004	-0.004	0.000	0.000	0.000
238	B	264	LYS	1	0.901	0.963	25.048	-0.008	-0.008	0.000	0.000	0.000
239	B	273	CYS	0	-0.142	-0.088	25.418	0.002	0.002	0.000	0.000	0.000
240	B	267	GLU	-1	-0.902	-0.948	20.660	-0.078	-0.078	0.000	0.000	0.000
241	B	268	SER	0	0.035	0.026	21.716	0.005	0.005	0.000	0.000	0.000
242	B	269	ALA	0	-0.028	-0.021	18.765	-0.008	-0.008	0.000	0.000	0.000
243	B	270	SER	0	-0.016	-0.027	20.896	-0.005	-0.005	0.000	0.000	0.000
244	B	271	GLU	-1	-0.857	-0.915	23.335	-0.019	-0.019	0.000	0.000	0.000
245	B	272	ASP	-1	-0.787	-0.914	25.506	-0.023	-0.023	0.000	0.000	0.000
246	B	274	MET	0	0.056	0.038	29.648	0.005	0.005	0.000	0.000	0.000
247	B	275	ALA	0	-0.039	-0.034	31.820	0.002	0.002	0.000	0.000	0.000
248	B	276	LYS	1	0.772	0.887	29.110	0.010	0.010	0.000	0.000	0.000
249	B	277	GLU	-1	-0.878	-0.947	31.182	0.008	0.008	0.000	0.000	0.000
250	B	278	LEU	0	-0.007	-0.002	34.726	0.001	0.001	0.000	0.000	0.000
251	B	279	PRO	0	0.002	-0.012	37.062	0.001	0.001	0.000	0.000	0.000
252	B	280	GLU	-1	-0.852	-0.902	38.777	0.004	0.004	0.000	0.000	0.000
253	B	281	HIS	0	-0.086	-0.054	37.951	0.000	0.000	0.000	0.000	0.000
254	B	282	THR	0	-0.081	-0.072	40.006	0.000	0.000	0.000	0.000	0.000
255	B	283	VAL	0	0.022	0.025	43.148	0.000	0.000	0.000	0.000	0.000
256	B	284	LYS	1	0.956	0.990	39.309	-0.007	-0.007	0.000	0.000	0.000
257	B	285	LEU	0	-0.010	-0.014	42.485	0.000	0.000	0.000	0.000	0.000
258	B	300	CYS	0	-0.090	-0.059	45.219	-0.001	-0.001	0.000	0.000	0.000
259	B	287	ASP	-1	-0.911	-0.937	47.440	0.004	0.004	0.000	0.000	0.000
260	B	288	ASN	0	-0.070	-0.048	46.058	0.000	0.000	0.000	0.000	0.000
261	B	289	LEU	0	-0.027	-0.037	46.664	0.000	0.000	0.000	0.000	0.000
262	B	290	SER	0	-0.021	0.002	50.646	-0.001	-0.001	0.000	0.000	0.000
263	B	291	THR	0	-0.004	0.000	52.691	0.000	0.000	0.000	0.000	0.000
264	B	292	LYS	1	0.797	0.913	52.045	-0.004	-0.004	0.000	0.000	0.000
265	B	293	ASN	0	-0.008	-0.020	52.479	-0.001	-0.001	0.000	0.000	0.000
266	B	294	SER	0	0.068	0.029	55.277	0.000	0.000	0.000	0.000	0.000
267	B	295	LYS	1	0.991	0.995	53.203	0.006	0.006	0.000	0.000	0.000
268	B	296	PHE	0	0.041	-0.005	46.630	-0.001	-0.001	0.000	0.000	0.000
269	B	297	GLU	-1	-0.958	-0.967	51.831	-0.002	-0.002	0.000	0.000	0.000
270	B	298	ASP	-1	-0.904	-0.951	54.094	-0.006	-0.006	0.000	0.000	0.000
271	B	311	CYS	0	-0.054	-0.015	43.753	-0.001	-0.001	0.000	0.000	0.000
272	B	301	GLN	0	-0.030	-0.004	50.730	0.000	0.000	0.000	0.000	0.000
273	B	302	GLU	-1	-0.957	-0.966	48.892	-0.011	-0.011	0.000	0.000	0.000
274	B	303	LYS	1	0.911	0.956	49.850	0.011	0.011	0.000	0.000	0.000
275	B	304	THR	0	-0.082	-0.090	44.789	0.000	0.000	0.000	0.000	0.000
276	B	305	ALA	0	0.091	0.048	42.170	0.000	0.000	0.000	0.000	0.000
277	B	306	MET	0	-0.011	-0.009	38.305	-0.001	-0.001	0.000	0.000	0.000
278	B	307	ASP	-1	-0.841	-0.885	42.324	-0.015	-0.015	0.000	0.000	0.000
279	B	308	VAL	0	0.042	0.039	45.371	0.000	0.000	0.000	0.000	0.000
280	B	309	PHE	0	0.020	0.005	37.958	0.000	0.000	0.000	0.000	0.000
281	B	310	VAL	0	-0.024	-0.013	42.129	0.000	0.000	0.000	0.000	0.000
282	B	312	THR	0	0.024	0.003	44.368	0.001	0.001	0.000	0.000	0.000
283	B	313	TYR	0	-0.028	0.003	39.088	0.000	0.000	0.000	0.000	0.000
284	B	314	PHE	0	-0.012	-0.027	43.090	-0.001	-0.001	0.000	0.000	0.000
285	B	315	MET	0	-0.026	0.024	46.133	0.000	0.000	0.000	0.000	0.000
286	B	316	PRO	0	-0.008	-0.021	47.613	0.000	0.000	0.000	0.000	0.000
287	B	317	ALA	0	0.018	0.021	49.161	0.001	0.001	0.000	0.000	0.000
288	B	318	ALA	0	-0.041	-0.027	50.342	0.000	0.000	0.000	0.000	0.000
289	B	319	GLN	0	-0.033	-0.030	53.653	0.000	0.000	0.000	0.000	0.000
290	B	320	LEU	0	-0.006	0.000	52.026	0.000	0.000	0.000	0.000	0.000
291	B	321	PRO	0	-0.016	-0.006	56.018	0.000	0.000	0.000	0.000	0.000
292	B	322	GLU	-1	-0.914	-0.945	57.927	0.000	0.000	0.000	0.000	0.000
293	B	323	LEU	0	-0.065	-0.036	55.419	0.001	0.001	0.000	0.000	0.000
294	B	324	PRO	0	-0.015	-0.012	58.757	0.000	0.000	0.000	0.000	0.000
295	B	325	ASP	-1	-0.807	-0.871	54.807	0.003	0.003	0.000	0.000	0.000
296	B	326	VAL	0	-0.103	-0.061	51.156	0.001	0.001	0.000	0.000	0.000
297	B	327	GLU	-1	-0.842	-0.915	52.422	0.006	0.006	0.000	0.000	0.000
298	B	328	LEU	0	0.013	0.004	46.428	0.000	0.000	0.000	0.000	0.000
299	B	329	PRO	0	-0.005	0.011	44.985	0.001	0.001	0.000	0.000	0.000
300	B	330	THR	0	-0.016	-0.015	46.293	0.001	0.001	0.000	0.000	0.000
301	B	331	ASN	0	-0.004	-0.014	47.041	0.001	0.001	0.000	0.000	0.000
302	B	332	LYS	1	0.981	0.964	43.029	-0.027	-0.027	0.000	0.000	0.000
303	B	333	ASP	-1	-0.882	-0.925	44.110	0.022	0.022	0.000	0.000	0.000
304	B	334	VAL	0	-0.092	-0.042	41.999	0.001	0.001	0.000	0.000	0.000
305	B	376	CYS	0	-0.140	-0.067	39.295	0.000	0.000	0.000	0.000	0.000
306	B	336	ASP	-1	-0.823	-0.901	37.159	0.039	0.039	0.000	0.000	0.000
307	B	337	PRO	0	-0.044	-0.025	33.406	-0.001	-0.001	0.000	0.000	0.000
308	B	338	GLY	0	-0.010	0.011	34.575	0.000	0.000	0.000	0.000	0.000
309	B	339	ASN	0	-0.110	-0.066	35.749	-0.003	-0.003	0.000	0.000	0.000
310	B	340	THR	0	0.057	0.015	36.264	0.000	0.000	0.000	0.000	0.000
311	B	341	LYS	1	0.980	0.999	39.247	-0.025	-0.025	0.000	0.000	0.000
312	B	342	VAL	0	0.038	0.022	42.668	-0.002	-0.002	0.000	0.000	0.000
313	B	343	MET	0	0.010	-0.003	37.979	-0.001	-0.001	0.000	0.000	0.000
314	B	344	ASP	-1	-0.745	-0.823	39.740	0.014	0.014	0.000	0.000	0.000
315	B	345	LYS	1	0.892	0.944	42.502	-0.011	-0.011	0.000	0.000	0.000
316	B	346	TYR	0	0.012	-0.004	44.807	-0.001	-0.001	0.000	0.000	0.000
317	B	347	THR	0	0.012	-0.002	41.790	-0.001	-0.001	0.000	0.000	0.000
318	B	348	PHE	0	-0.034	-0.012	44.724	-0.001	-0.001	0.000	0.000	0.000
319	B	349	GLU	-1	-0.787	-0.900	46.613	0.005	0.005	0.000	0.000	0.000
320	B	350	LEU	0	-0.010	0.007	46.388	-0.001	-0.001	0.000	0.000	0.000
321	B	351	SER	0	0.007	-0.015	45.683	-0.001	-0.001	0.000	0.000	0.000
322	B	352	ARG	1	0.882	0.959	48.249	-0.005	-0.005	0.000	0.000	0.000
323	B	353	ARG	1	0.782	0.865	51.214	-0.005	-0.005	0.000	0.000	0.000
324	B	354	THR	0	-0.017	0.002	50.281	0.000	0.000	0.000	0.000	0.000
325	B	355	HIS	0	-0.050	-0.021	51.046	0.000	0.000	0.000	0.000	0.000
326	B	356	LEU	0	0.034	0.009	47.686	0.000	0.000	0.000	0.000	0.000
327	B	357	PRO	0	0.021	0.017	46.055	0.000	0.000	0.000	0.000	0.000
328	B	358	GLU	-1	-0.711	-0.822	39.545	-0.008	-0.008	0.000	0.000	0.000
329	B	359	VAL	0	0.028	0.030	40.026	0.001	0.001	0.000	0.000	0.000
330	B	360	PHE	0	0.004	-0.004	41.408	0.000	0.000	0.000	0.000	0.000
331	B	361	LEU	0	0.002	-0.003	43.338	0.001	0.001	0.000	0.000	0.000
332	B	362	SER	0	-0.007	-0.042	38.222	0.002	0.002	0.000	0.000	0.000
333	B	363	LYS	1	0.827	0.934	38.928	0.012	0.012	0.000	0.000	0.000
334	B	364	VAL	0	0.013	0.011	39.945	0.001	0.001	0.000	0.000	0.000
335	B	365	LEU	0	0.013	-0.010	40.868	0.002	0.002	0.000	0.000	0.000
336	B	366	GLU	-1	-0.894	-0.933	33.543	0.002	0.002	0.000	0.000	0.000
337	B	367	PRO	0	-0.022	-0.012	37.902	0.003	0.003	0.000	0.000	0.000
338	B	368	THR	0	0.011	0.005	39.031	0.002	0.002	0.000	0.000	0.000
339	B	369	LEU	0	0.008	-0.017	39.104	0.002	0.002	0.000	0.000	0.000
340	B	370	LYS	1	0.930	0.978	33.179	-0.016	-0.016	0.000	0.000	0.000
341	B	371	SER	0	0.027	0.011	37.946	0.003	0.003	0.000	0.000	0.000
342	B	372	LEU	0	0.006	-0.009	40.894	0.001	0.001	0.000	0.000	0.000
343	B	373	GLY	0	0.044	0.021	38.636	0.001	0.001	0.000	0.000	0.000
344	B	374	GLU	-1	-0.983	-0.990	37.774	0.019	0.019	0.000	0.000	0.000
345	B	384	CYS	0	-0.073	-0.019	39.734	-0.001	-0.001	0.000	0.000	0.000
346	B	377	ASP	-1	-0.933	-0.957	36.662	0.040	0.040	0.000	0.000	0.000
347	B	378	VAL	0	-0.031	-0.011	39.603	0.000	0.000	0.000	0.000	0.000
348	B	379	GLU	-1	-0.969	-0.982	42.629	0.026	0.026	0.000	0.000	0.000
349	B	380	ASP	-1	-0.834	-0.925	45.516	0.019	0.019	0.000	0.000	0.000
350	B	381	SER	0	-0.001	-0.035	44.367	0.000	0.000	0.000	0.000	0.000
351	B	382	THR	0	-0.008	0.004	46.800	-0.001	-0.001	0.000	0.000	0.000
352	B	383	THR	0	-0.027	-0.009	49.943	-0.002	-0.002	0.000	0.000	0.000
353	B	385	PHE	0	0.050	0.003	44.476	-0.001	-0.001	0.000	0.000	0.000
354	B	386	ASN	0	-0.042	-0.018	48.664	-0.002	-0.002	0.000	0.000	0.000
355	B	387	ALA	0	-0.031	-0.003	49.321	-0.001	-0.001	0.000	0.000	0.000
356	B	388	LYS	1	0.903	0.949	42.550	-0.016	-0.016	0.000	0.000	0.000
357	B	389	GLY	0	0.019	0.016	48.435	-0.001	-0.001	0.000	0.000	0.000
358	B	390	PRO	0	-0.021	-0.016	50.526	-0.001	-0.001	0.000	0.000	0.000
359	B	391	LEU	0	-0.033	-0.015	48.961	-0.001	-0.001	0.000	0.000	0.000
360	B	392	LEU	0	0.058	0.025	44.330	-0.001	-0.001	0.000	0.000	0.000
361	B	393	LYS	1	0.880	0.949	48.275	-0.006	-0.006	0.000	0.000	0.000
362	B	394	LYS	1	0.928	0.967	51.255	-0.005	-0.005	0.000	0.000	0.000
363	B	395	GLU	-1	-0.936	-0.978	46.412	0.003	0.003	0.000	0.000	0.000
364	B	396	LEU	0	0.010	0.012	46.478	-0.001	-0.001	0.000	0.000	0.000
365	B	397	SER	0	0.001	0.000	48.890	-0.001	-0.001	0.000	0.000	0.000
366	B	398	SER	0	0.059	0.038	51.065	-0.001	-0.001	0.000	0.000	0.000
367	B	399	PHE	0	-0.040	-0.021	44.303	-0.001	-0.001	0.000	0.000	0.000
368	B	400	ILE	0	0.027	-0.003	49.183	-0.001	-0.001	0.000	0.000	0.000
369	B	401	ASP	-1	-0.895	-0.943	50.662	-0.002	-0.002	0.000	0.000	0.000
370	B	402	LYS	1	0.850	0.923	49.941	0.003	0.003	0.000	0.000	0.000
371	B	403	GLY	0	0.033	0.018	49.768	-0.001	-0.001	0.000	0.000	0.000
372	B	404	GLN	0	-0.036	-0.030	50.467	-0.001	-0.001	0.000	0.000	0.000
373	B	405	GLU	-1	-0.951	-0.967	53.532	-0.008	-0.008	0.000	0.000	0.000
374	B	406	LEU	0	-0.037	-0.022	48.999	-0.001	-0.001	0.000	0.000	0.000
375	B	453	CYS	0	-0.083	-0.029	45.454	0.000	0.000	0.000	0.000	0.000
376	B	408	ALA	0	0.023	0.028	52.847	0.000	0.000	0.000	0.000	0.000
377	B	409	ASP	-1	-0.953	-0.989	56.567	-0.008	-0.008	0.000	0.000	0.000
378	B	410	TYR	0	-0.032	-0.013	50.387	-0.001	-0.001	0.000	0.000	0.000
379	B	411	SER	0	0.012	0.005	52.945	0.000	0.000	0.000	0.000	0.000
380	B	412	GLU	-1	-0.885	-0.938	54.903	-0.006	-0.006	0.000	0.000	0.000
381	B	413	ASN	0	-0.071	-0.045	57.926	0.000	0.000	0.000	0.000	0.000
382	B	414	THR	0	0.055	0.036	57.628	0.000	0.000	0.000	0.000	0.000
383	B	415	PHE	0	0.139	0.053	53.679	0.000	0.000	0.000	0.000	0.000
384	B	416	THR	0	-0.047	-0.038	57.218	0.000	0.000	0.000	0.000	0.000
385	B	417	GLU	-1	-0.859	-0.936	60.434	-0.009	-0.009	0.000	0.000	0.000
386	B	418	TYR	0	0.021	0.020	54.995	0.000	0.000	0.000	0.000	0.000
387	B	419	LYS	1	0.944	0.966	56.985	0.015	0.015	0.000	0.000	0.000
388	B	420	LYS	1	0.848	0.940	59.921	0.009	0.009	0.000	0.000	0.000
389	B	421	LYS	1	0.965	0.992	61.926	0.007	0.007	0.000	0.000	0.000
390	B	422	LEU	0	0.008	0.021	56.610	0.000	0.000	0.000	0.000	0.000
391	B	423	ALA	0	-0.010	-0.017	60.724	0.000	0.000	0.000	0.000	0.000
392	B	424	GLU	-1	-0.839	-0.893	63.112	-0.008	-0.008	0.000	0.000	0.000
393	B	425	ARG	1	0.958	0.984	58.458	0.008	0.008	0.000	0.000	0.000
394	B	426	LEU	0	-0.019	-0.014	58.724	0.000	0.000	0.000	0.000	0.000
395	B	427	LYS	1	0.790	0.862	62.777	0.009	0.009	0.000	0.000	0.000
396	B	428	ALA	0	-0.031	-0.003	66.084	0.000	0.000	0.000	0.000	0.000
397	B	429	LYS	1	0.886	0.950	59.328	0.007	0.007	0.000	0.000	0.000
398	B	430	LEU	0	-0.054	-0.017	61.231	0.000	0.000	0.000	0.000	0.000
399	B	431	PRO	0	0.012	-0.004	65.731	0.000	0.000	0.000	0.000	0.000
400	B	432	ASP	-1	-0.920	-0.950	68.566	-0.007	-0.007	0.000	0.000	0.000
401	B	433	ALA	0	-0.039	0.006	65.001	0.000	0.000	0.000	0.000	0.000
402	B	434	THR	0	-0.002	-0.011	65.953	0.000	0.000	0.000	0.000	0.000
403	B	435	PRO	0	0.037	-0.017	66.005	0.000	0.000	0.000	0.000	0.000
404	B	436	LYS	1	0.866	0.933	63.729	0.012	0.012	0.000	0.000	0.000
405	B	437	GLU	-1	-0.825	-0.901	61.782	-0.012	-0.012	0.000	0.000	0.000
406	B	438	LEU	0	0.068	0.031	60.954	0.000	0.000	0.000	0.000	0.000
407	B	439	ALA	0	-0.049	-0.021	60.961	0.000	0.000	0.000	0.000	0.000
408	B	440	LYS	1	0.951	0.962	57.330	0.015	0.015	0.000	0.000	0.000
409	B	441	LEU	0	0.029	0.034	56.334	-0.001	-0.001	0.000	0.000	0.000
410	B	442	VAL	0	0.031	0.015	56.268	0.000	0.000	0.000	0.000	0.000
411	B	443	ASN	0	-0.053	-0.017	53.952	0.000	0.000	0.000	0.000	0.000
412	B	444	LYS	1	0.975	0.994	52.127	0.017	0.017	0.000	0.000	0.000
413	B	445	ARG	1	0.853	0.949	51.503	0.011	0.011	0.000	0.000	0.000
414	B	446	SER	0	-0.050	-0.058	52.475	0.000	0.000	0.000	0.000	0.000
415	B	447	ASP	-1	-0.915	-0.952	48.389	-0.021	-0.021	0.000	0.000	0.000
416	B	448	PHE	0	0.072	0.047	45.371	0.000	0.000	0.000	0.000	0.000
417	B	449	ALA	0	0.018	-0.010	47.844	0.000	0.000	0.000	0.000	0.000
418	B	450	SER	0	-0.119	-0.077	49.386	0.000	0.000	0.000	0.000	0.000
419	B	451	ASN	0	0.002	0.005	44.298	-0.001	-0.001	0.000	0.000	0.000
420	B	462	CYS	0	-0.038	-0.042	38.415	0.000	0.000	0.000	0.000	0.000
421	B	454	SER	0	0.010	0.002	46.399	0.001	0.001	0.000	0.000	0.000
422	B	455	ILE	0	0.001	-0.001	44.273	0.000	0.000	0.000	0.000	0.000
423	B	456	ASN	0	-0.068	-0.048	41.803	0.001	0.001	0.000	0.000	0.000
424	B	457	SER	0	-0.005	0.012	41.632	-0.002	-0.002	0.000	0.000	0.000
425	B	458	PRO	0	-0.037	-0.003	38.248	0.001	0.001	0.000	0.000	0.000
426	B	459	PRO	0	0.041	0.002	35.015	0.000	0.000	0.000	0.000	0.000
427	B	460	LEU	0	-0.029	-0.018	31.057	0.000	0.000	0.000	0.000	0.000
428	B	461	TYR	0	-0.007	-0.007	35.292	0.001	0.001	0.000	0.000	0.000
429	B	463	ASP	-1	-0.955	-0.953	36.868	-0.013	-0.013	0.000	0.000	0.000
430	B	464	SER	0	0.070	0.020	38.260	0.001	0.001	0.000	0.000	0.000
431	B	465	GLU	-1	-0.959	-0.977	39.761	-0.021	-0.021	0.000	0.000	0.000
432	B	466	ILE	0	-0.027	-0.019	41.987	0.002	0.002	0.000	0.000	0.000
433	B	467	ASP	-1	-0.877	-0.926	39.810	-0.011	-0.011	0.000	0.000	0.000
434	B	468	ALA	0	-0.093	-0.061	43.392	0.001	0.001	0.000	0.000	0.000
435	B	469	GLU	-1	-0.848	-0.952	45.739	-0.013	-0.013	0.000	0.000	0.000
436	B	470	LEU	0	-0.029	0.006	45.036	0.001	0.001	0.000	0.000	0.000
437	B	471	LYS	1	0.870	0.941	44.931	0.014	0.014	0.000	0.000	0.000
438	B	472	ASN	0	-0.073	-0.027	50.011	0.000	0.000	0.000	0.000	0.000
439	B	473	ILE	0	-0.026	-0.015	52.330	0.001	0.001	0.000	0.000	0.000
440	B	474	LEU	-1	-0.836	-0.915	55.154	-0.008	-0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:21:ACE )