FMO DATABASE

FMODB ID: M3G3Z

Calculation Name: 3KHD-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KHD

Chain ID: D

ChEMBL ID:

UniProt ID: C6KTA4

Base Structure: X-ray

Registration Date: 2023-06-20

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6855424.01479
FMO2-HF: Nuclear repulsion	6698619.651898
FMO2-HF: Total energy	-156804.362892
FMO2-MP2: Total energy	-157248.363336

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(D:23:SER)

Summations of interaction energy for fragment #1(D:23:SER)

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.
-53.751	-61.772	46.295	-21.466	-16.808	-0.036

Interaction energy analysis for fragmet #1(D:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.002

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	D	25	GLN	0	0.021	0.018	2.911	-3.955	0.035	0.491	-2.162	-2.319	0.013
4	D	26	SER	0	0.023	0.003	1.807	-18.349	-27.629	23.196	-7.591	-6.326	0.033
5	D	27	ALA	0	0.020	0.004	3.467	-2.295	-1.523	0.022	-0.307	-0.487	0.002
6	D	28	ALA	0	-0.041	-0.020	5.288	-0.164	-0.037	-0.001	-0.010	-0.116	0.000
7	D	29	ASN	0	-0.072	-0.046	6.713	-0.397	-0.397	0.000	0.000	0.000	0.000
8	D	30	ILE	0	-0.014	0.013	6.783	-0.119	-0.119	0.000	0.000	0.000	0.000
9	D	31	THR	0	-0.015	-0.021	9.634	-0.022	-0.022	0.000	0.000	0.000	0.000
10	D	32	LEU	0	0.027	-0.013	13.270	-0.024	-0.024	0.000	0.000	0.000	0.000
11	D	33	ARG	1	0.829	0.874	16.400	-0.017	-0.017	0.000	0.000	0.000	0.000
12	D	34	GLN	0	0.048	0.041	9.995	0.019	0.019	0.000	0.000	0.000	0.000
13	D	35	ILE	0	-0.035	-0.004	13.253	-0.012	-0.012	0.000	0.000	0.000	0.000
14	D	36	LEU	0	-0.063	-0.021	16.690	-0.001	-0.001	0.000	0.000	0.000	0.000
15	D	37	GLU	-1	-0.797	-0.860	19.594	0.002	0.002	0.000	0.000	0.000	0.000
16	D	38	PRO	0	-0.050	-0.027	19.583	-0.002	-0.002	0.000	0.000	0.000	0.000
17	D	39	ASN	0	0.027	0.010	15.873	0.004	0.004	0.000	0.000	0.000	0.000
18	D	40	ASN	0	-0.028	-0.023	19.421	0.001	0.001	0.000	0.000	0.000	0.000
19	D	41	VAL	0	0.019	0.022	17.737	0.000	0.000	0.000	0.000	0.000	0.000
20	D	42	ASN	0	-0.014	-0.009	20.873	0.003	0.003	0.000	0.000	0.000	0.000
21	D	43	LEU	0	0.047	0.017	21.582	0.002	0.002	0.000	0.000	0.000	0.000
22	D	44	ARG	1	0.845	0.926	22.028	-0.005	-0.005	0.000	0.000	0.000	0.000
23	D	45	SER	0	-0.038	-0.023	20.531	0.000	0.000	0.000	0.000	0.000	0.000
24	D	46	LYS	1	0.790	0.930	17.053	-0.041	-0.041	0.000	0.000	0.000	0.000
25	D	47	LYS	1	0.796	0.894	13.822	-0.025	-0.025	0.000	0.000	0.000	0.000
26	D	48	THR	0	-0.039	-0.034	14.656	0.019	0.019	0.000	0.000	0.000	0.000
27	D	49	HIS	0	-0.068	-0.044	17.020	-0.017	-0.017	0.000	0.000	0.000	0.000
28	D	50	ILE	0	-0.002	-0.012	20.717	0.006	0.006	0.000	0.000	0.000	0.000
29	D	51	VAL	0	-0.006	-0.006	23.078	-0.005	-0.005	0.000	0.000	0.000	0.000
30	D	52	CYS	0	0.002	0.004	25.891	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	53	THR	0	-0.027	-0.012	28.490	-0.001	-0.001	0.000	0.000	0.000	0.000
32	D	54	LEU	0	0.012	0.002	31.294	-0.002	-0.002	0.000	0.000	0.000	0.000
33	D	55	GLY	0	0.000	-0.014	34.669	0.000	0.000	0.000	0.000	0.000	0.000
34	D	56	PRO	0	0.032	0.005	37.299	0.000	0.000	0.000	0.000	0.000	0.000
35	D	57	ALA	0	-0.003	0.016	35.645	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	58	CYS	0	-0.054	-0.021	34.124	0.000	0.000	0.000	0.000	0.000	0.000
37	D	59	LYS	1	0.865	0.927	36.653	-0.010	-0.010	0.000	0.000	0.000	0.000
38	D	60	SER	0	-0.012	-0.004	39.360	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	61	VAL	0	0.040	0.015	39.242	0.001	0.001	0.000	0.000	0.000	0.000
40	D	62	GLU	-1	-0.815	-0.891	38.443	0.006	0.006	0.000	0.000	0.000	0.000
41	D	63	THR	0	0.023	0.018	36.019	0.000	0.000	0.000	0.000	0.000	0.000
42	D	64	LEU	0	0.005	0.019	33.690	0.001	0.001	0.000	0.000	0.000	0.000
43	D	65	VAL	0	0.025	0.006	33.633	0.001	0.001	0.000	0.000	0.000	0.000
44	D	66	LYS	1	0.816	0.890	32.789	-0.005	-0.005	0.000	0.000	0.000	0.000
45	D	67	LEU	0	0.014	0.012	30.043	0.000	0.000	0.000	0.000	0.000	0.000
46	D	68	ILE	0	0.003	0.010	28.725	0.002	0.002	0.000	0.000	0.000	0.000
47	D	69	ASP	-1	-0.814	-0.902	28.264	0.008	0.008	0.000	0.000	0.000	0.000
48	D	70	ALA	0	-0.002	-0.001	26.899	0.000	0.000	0.000	0.000	0.000	0.000
49	D	71	GLY	0	0.013	0.015	23.986	0.000	0.000	0.000	0.000	0.000	0.000
50	D	72	MET	0	0.000	0.021	24.133	0.004	0.004	0.000	0.000	0.000	0.000
51	D	73	ASP	-1	-0.776	-0.881	23.297	0.035	0.035	0.000	0.000	0.000	0.000
52	D	74	ILE	0	-0.027	-0.019	24.981	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	75	CYS	0	-0.027	-0.013	28.141	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	76	ARG	1	0.823	0.894	29.097	-0.031	-0.031	0.000	0.000	0.000	0.000
55	D	77	PHE	0	0.003	-0.006	31.795	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	78	ASN	0	-0.012	-0.026	33.996	0.001	0.001	0.000	0.000	0.000	0.000
57	D	79	PHE	0	0.067	0.014	32.244	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	80	SER	0	-0.010	0.001	36.839	0.000	0.000	0.000	0.000	0.000	0.000
59	D	81	HIS	0	-0.062	-0.028	39.014	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	82	GLY	0	0.076	0.048	41.166	0.001	0.001	0.000	0.000	0.000	0.000
61	D	83	SER	0	-0.028	-0.049	43.761	0.000	0.000	0.000	0.000	0.000	0.000
62	D	84	HIS	0	0.007	-0.016	43.863	0.000	0.000	0.000	0.000	0.000	0.000
63	D	85	GLU	-1	-0.794	-0.892	45.079	0.011	0.011	0.000	0.000	0.000	0.000
64	D	86	ASP	-1	-0.802	-0.854	43.472	0.010	0.010	0.000	0.000	0.000	0.000
65	D	87	HIS	0	-0.015	-0.025	38.602	0.001	0.001	0.000	0.000	0.000	0.000
66	D	88	LYS	1	0.853	0.915	41.257	-0.011	-0.011	0.000	0.000	0.000	0.000
67	D	89	GLU	-1	-0.877	-0.917	43.896	0.009	0.009	0.000	0.000	0.000	0.000
68	D	90	MET	0	-0.065	-0.015	38.199	0.000	0.000	0.000	0.000	0.000	0.000
69	D	91	PHE	0	0.029	0.008	37.566	0.000	0.000	0.000	0.000	0.000	0.000
70	D	92	ASN	0	-0.018	-0.020	40.230	0.000	0.000	0.000	0.000	0.000	0.000
71	D	93	ASN	0	-0.029	-0.027	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	94	VAL	0	0.045	0.005	34.531	0.000	0.000	0.000	0.000	0.000	0.000
73	D	95	LEU	0	-0.010	0.003	37.163	0.000	0.000	0.000	0.000	0.000	0.000
74	D	96	LYS	1	0.945	0.981	39.356	-0.007	-0.007	0.000	0.000	0.000	0.000
75	D	97	ALA	0	-0.007	-0.017	36.346	-0.001	-0.001	0.000	0.000	0.000	0.000
76	D	98	GLN	0	0.034	0.010	34.363	0.000	0.000	0.000	0.000	0.000	0.000
77	D	99	GLU	-1	-0.903	-0.959	36.337	0.007	0.007	0.000	0.000	0.000	0.000
78	D	100	LEU	0	-0.067	-0.030	38.886	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	101	ARG	1	0.769	0.854	30.071	-0.010	-0.010	0.000	0.000	0.000	0.000
80	D	102	PRO	0	0.065	0.052	34.182	0.001	0.001	0.000	0.000	0.000	0.000
81	D	103	ASN	0	-0.065	-0.021	32.330	0.001	0.001	0.000	0.000	0.000	0.000
82	D	104	CYS	0	-0.034	-0.038	29.857	0.000	0.000	0.000	0.000	0.000	0.000
83	D	105	LEU	0	-0.032	0.013	30.838	0.000	0.000	0.000	0.000	0.000	0.000
84	D	106	LEU	0	0.023	0.020	29.513	0.002	0.002	0.000	0.000	0.000	0.000
85	D	107	GLY	0	0.020	0.014	29.550	-0.001	-0.001	0.000	0.000	0.000	0.000
86	D	108	MET	0	-0.068	-0.029	30.690	0.000	0.000	0.000	0.000	0.000	0.000
87	D	109	LEU	0	0.015	-0.001	28.233	0.001	0.001	0.000	0.000	0.000	0.000
88	D	110	LEU	0	-0.008	0.011	32.218	-0.002	-0.002	0.000	0.000	0.000	0.000
89	D	111	ASP	-1	-0.805	-0.893	31.477	0.034	0.034	0.000	0.000	0.000	0.000
90	D	112	THR	0	-0.003	-0.010	34.027	-0.002	-0.002	0.000	0.000	0.000	0.000
91	D	113	LYS	1	0.776	0.877	35.717	-0.019	-0.019	0.000	0.000	0.000	0.000
92	D	114	GLY	0	0.016	0.013	37.784	0.000	0.000	0.000	0.000	0.000	0.000
93	D	115	PRO	0	-0.068	-0.022	37.536	-0.003	-0.003	0.000	0.000	0.000	0.000
94	D	212	PRO	0	-0.004	-0.018	42.843	0.000	0.000	0.000	0.000	0.000	0.000
95	D	213	ILE	0	0.014	0.013	38.708	0.000	0.000	0.000	0.000	0.000	0.000
96	D	214	ILE	0	0.001	0.006	39.315	0.001	0.001	0.000	0.000	0.000	0.000
97	D	215	SER	0	0.043	0.036	41.290	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	216	GLU	-1	-0.770	-0.881	43.243	0.014	0.014	0.000	0.000	0.000	0.000
99	D	217	LYS	1	0.845	0.898	43.143	-0.015	-0.015	0.000	0.000	0.000	0.000
100	D	218	ASP	-1	-0.699	-0.845	39.653	0.021	0.021	0.000	0.000	0.000	0.000
101	D	219	LYS	1	0.830	0.895	41.649	-0.014	-0.014	0.000	0.000	0.000	0.000
102	D	220	ASN	0	-0.013	-0.004	43.936	0.000	0.000	0.000	0.000	0.000	0.000
103	D	221	ASP	-1	-0.779	-0.865	40.497	0.017	0.017	0.000	0.000	0.000	0.000
104	D	222	ILE	0	0.010	-0.002	38.814	0.000	0.000	0.000	0.000	0.000	0.000
105	D	223	LEU	0	-0.008	-0.009	41.455	0.000	0.000	0.000	0.000	0.000	0.000
106	D	224	ASN	0	-0.031	-0.030	44.988	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	225	PHE	0	-0.007	0.001	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
108	D	226	ALA	0	0.030	0.003	38.382	0.000	0.000	0.000	0.000	0.000	0.000
109	D	227	ILE	0	-0.003	-0.004	39.999	0.000	0.000	0.000	0.000	0.000	0.000
110	D	228	PRO	0	-0.081	-0.038	42.023	0.000	0.000	0.000	0.000	0.000	0.000
111	D	229	MET	0	-0.005	0.010	40.594	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	230	GLY	0	-0.024	0.001	39.788	0.000	0.000	0.000	0.000	0.000	0.000
113	D	231	CYS	0	-0.049	-0.014	35.569	0.000	0.000	0.000	0.000	0.000	0.000
114	D	232	ASN	0	0.044	0.001	31.764	0.000	0.000	0.000	0.000	0.000	0.000
115	D	233	PHE	0	-0.011	-0.001	28.151	0.002	0.002	0.000	0.000	0.000	0.000
116	D	234	ILE	0	-0.009	-0.002	31.969	-0.003	-0.003	0.000	0.000	0.000	0.000
117	D	235	ALA	0	0.010	0.007	29.964	0.002	0.002	0.000	0.000	0.000	0.000
118	D	236	ALA	0	-0.002	-0.008	31.409	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	237	SER	0	0.050	0.021	31.981	0.002	0.002	0.000	0.000	0.000	0.000
120	D	238	PHE	0	-0.035	-0.031	32.902	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	239	ILE	0	-0.042	0.001	31.589	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	240	GLN	0	-0.024	-0.019	31.969	0.002	0.002	0.000	0.000	0.000	0.000
123	D	241	SER	0	-0.027	-0.045	33.798	0.001	0.001	0.000	0.000	0.000	0.000
124	D	242	ALA	0	0.039	0.006	33.620	0.001	0.001	0.000	0.000	0.000	0.000
125	D	243	ASP	-1	-0.831	-0.914	34.559	0.024	0.024	0.000	0.000	0.000	0.000
126	D	244	ASP	-1	-0.773	-0.850	35.575	0.028	0.028	0.000	0.000	0.000	0.000
127	D	245	VAL	0	0.021	-0.002	32.136	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	246	ARG	1	0.765	0.861	35.561	-0.029	-0.029	0.000	0.000	0.000	0.000
129	D	247	LEU	0	-0.005	0.005	38.401	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	248	ILE	0	0.025	0.007	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
131	D	249	ARG	1	0.817	0.899	33.607	-0.029	-0.029	0.000	0.000	0.000	0.000
132	D	250	ASN	0	-0.047	-0.028	38.742	-0.001	-0.001	0.000	0.000	0.000	0.000
133	D	251	LEU	0	-0.055	-0.015	41.576	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	252	LEU	0	-0.025	-0.005	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
135	D	253	GLY	0	0.036	0.034	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
136	D	254	PRO	0	-0.012	-0.026	42.130	0.001	0.001	0.000	0.000	0.000	0.000
137	D	255	ARG	1	0.955	0.975	42.989	-0.013	-0.013	0.000	0.000	0.000	0.000
138	D	256	GLY	0	0.051	0.019	40.477	0.000	0.000	0.000	0.000	0.000	0.000
139	D	257	ARG	1	0.834	0.919	38.136	-0.018	-0.018	0.000	0.000	0.000	0.000
140	D	258	HIS	0	0.014	0.018	36.235	0.002	0.002	0.000	0.000	0.000	0.000
141	D	259	ILE	0	0.002	0.040	34.636	0.001	0.001	0.000	0.000	0.000	0.000
142	D	260	LYS	1	0.846	0.947	26.185	-0.047	-0.047	0.000	0.000	0.000	0.000
143	D	261	ILE	0	0.000	-0.013	31.960	0.000	0.000	0.000	0.000	0.000	0.000
144	D	262	ILE	0	-0.017	-0.010	26.307	0.003	0.003	0.000	0.000	0.000	0.000
145	D	263	PRO	0	0.024	0.008	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	264	LYS	1	0.776	0.889	27.364	-0.028	-0.028	0.000	0.000	0.000	0.000
147	D	265	ILE	0	-0.017	-0.011	24.282	-0.003	-0.003	0.000	0.000	0.000	0.000
148	D	266	GLU	-1	-0.805	-0.906	27.455	0.034	0.034	0.000	0.000	0.000	0.000
149	D	267	ASN	0	0.008	0.000	30.077	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	268	ILE	0	0.028	0.010	29.464	0.004	0.004	0.000	0.000	0.000	0.000
151	D	269	GLU	-1	-0.847	-0.906	30.104	0.035	0.035	0.000	0.000	0.000	0.000
152	D	270	GLY	0	0.022	0.007	29.881	0.002	0.002	0.000	0.000	0.000	0.000
153	D	271	ILE	0	-0.081	-0.042	24.720	0.006	0.006	0.000	0.000	0.000	0.000
154	D	272	ILE	0	-0.011	-0.002	27.157	0.005	0.005	0.000	0.000	0.000	0.000
155	D	273	HIS	0	-0.030	-0.026	29.698	0.002	0.002	0.000	0.000	0.000	0.000
156	D	274	PHE	0	0.031	0.028	21.682	0.001	0.001	0.000	0.000	0.000	0.000
157	D	275	ASP	-1	-0.796	-0.887	24.250	0.083	0.083	0.000	0.000	0.000	0.000
158	D	276	LYS	1	0.829	0.907	26.728	-0.044	-0.044	0.000	0.000	0.000	0.000
159	D	277	ILE	0	-0.002	0.012	28.696	-0.003	-0.003	0.000	0.000	0.000	0.000
160	D	278	LEU	0	0.003	-0.005	22.364	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	279	ALA	0	-0.003	-0.003	26.745	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	280	GLU	-1	-0.827	-0.878	28.550	0.029	0.029	0.000	0.000	0.000	0.000
163	D	281	SER	0	-0.072	-0.019	27.619	-0.001	-0.001	0.000	0.000	0.000	0.000
164	D	282	ASP	-1	-0.813	-0.923	28.546	0.039	0.039	0.000	0.000	0.000	0.000
165	D	283	GLY	0	0.005	-0.004	24.551	0.003	0.003	0.000	0.000	0.000	0.000
166	D	284	ILE	0	0.011	0.012	22.419	-0.006	-0.006	0.000	0.000	0.000	0.000
167	D	285	MET	0	-0.037	-0.012	23.239	0.003	0.003	0.000	0.000	0.000	0.000
168	D	286	ILE	0	0.021	0.008	19.164	-0.003	-0.003	0.000	0.000	0.000	0.000
169	D	287	ALA	0	0.014	0.003	22.781	0.000	0.000	0.000	0.000	0.000	0.000
170	D	288	ARG	1	0.760	0.817	17.766	-0.044	-0.044	0.000	0.000	0.000	0.000
171	D	289	GLY	0	0.003	0.004	23.372	-0.002	-0.002	0.000	0.000	0.000	0.000
172	D	290	ASP	-1	-0.802	-0.902	26.963	0.033	0.033	0.000	0.000	0.000	0.000
173	D	291	LEU	0	0.016	0.008	22.469	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	292	GLY	0	-0.024	-0.026	26.565	0.000	0.000	0.000	0.000	0.000	0.000
175	D	293	MET	0	-0.040	-0.002	27.047	-0.004	-0.004	0.000	0.000	0.000	0.000
176	D	294	GLU	-1	-0.852	-0.928	29.989	0.029	0.029	0.000	0.000	0.000	0.000
177	D	295	ILE	0	-0.053	-0.018	24.666	0.000	0.000	0.000	0.000	0.000	0.000
178	D	296	SER	0	-0.026	-0.034	27.455	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	297	PRO	0	0.068	0.016	25.954	0.003	0.003	0.000	0.000	0.000	0.000
180	D	298	GLU	-1	-0.762	-0.844	23.175	0.024	0.024	0.000	0.000	0.000	0.000
181	D	299	LYS	1	0.805	0.872	21.574	-0.025	-0.025	0.000	0.000	0.000	0.000
182	D	300	VAL	0	-0.007	0.012	21.473	0.010	0.010	0.000	0.000	0.000	0.000
183	D	301	PHE	0	-0.002	-0.006	15.418	0.006	0.006	0.000	0.000	0.000	0.000
184	D	302	LEU	0	0.006	0.003	17.137	0.017	0.017	0.000	0.000	0.000	0.000
185	D	303	ALA	0	0.020	0.018	17.860	0.019	0.019	0.000	0.000	0.000	0.000
186	D	304	GLN	0	0.044	0.017	14.530	-0.012	-0.012	0.000	0.000	0.000	0.000
187	D	305	LYS	1	0.856	0.915	11.285	-0.133	-0.133	0.000	0.000	0.000	0.000
188	D	306	LEU	0	-0.008	0.021	14.842	0.040	0.040	0.000	0.000	0.000	0.000
189	D	307	MET	0	0.009	0.004	17.324	0.008	0.008	0.000	0.000	0.000	0.000
190	D	308	ILE	0	0.051	0.022	13.736	-0.009	-0.009	0.000	0.000	0.000	0.000
191	D	309	SER	0	-0.016	-0.004	13.496	0.040	0.040	0.000	0.000	0.000	0.000
192	D	310	LYS	1	0.840	0.900	14.925	-0.108	-0.108	0.000	0.000	0.000	0.000
193	D	311	CYS	0	-0.059	-0.022	18.614	-0.019	-0.019	0.000	0.000	0.000	0.000
194	D	312	ASN	0	-0.014	-0.021	14.273	-0.009	-0.009	0.000	0.000	0.000	0.000
195	D	313	LEU	0	0.012	0.014	14.064	-0.017	-0.017	0.000	0.000	0.000	0.000
196	D	314	GLN	0	-0.046	-0.024	17.183	-0.027	-0.027	0.000	0.000	0.000	0.000
197	D	315	GLY	0	-0.016	-0.020	19.126	-0.017	-0.017	0.000	0.000	0.000	0.000
198	D	316	LYS	1	0.753	0.892	20.296	-0.069	-0.069	0.000	0.000	0.000	0.000
199	D	317	PRO	0	-0.036	-0.001	20.399	0.014	0.014	0.000	0.000	0.000	0.000
200	D	318	ILE	0	-0.009	-0.016	17.405	-0.008	-0.008	0.000	0.000	0.000	0.000
201	D	319	ILE	0	0.001	-0.008	19.639	0.003	0.003	0.000	0.000	0.000	0.000
202	D	320	THR	0	0.011	-0.012	17.741	-0.004	-0.004	0.000	0.000	0.000	0.000
203	D	321	ALA	0	0.005	-0.037	20.292	-0.007	-0.007	0.000	0.000	0.000	0.000
204	D	322	THR	0	-0.010	-0.003	20.689	-0.007	-0.007	0.000	0.000	0.000	0.000
205	D	323	GLN	0	-0.035	-0.004	22.380	0.001	0.001	0.000	0.000	0.000	0.000
206	D	324	MET	0	-0.012	-0.004	18.321	0.001	0.001	0.000	0.000	0.000	0.000
207	D	325	LEU	0	-0.002	0.001	20.839	-0.006	-0.006	0.000	0.000	0.000	0.000
208	D	326	GLU	-1	-0.890	-0.937	24.021	0.005	0.005	0.000	0.000	0.000	0.000
209	D	327	SER	0	0.079	0.075	26.625	0.000	0.000	0.000	0.000	0.000	0.000
210	D	328	MET	0	-0.039	-0.008	25.498	-0.001	-0.001	0.000	0.000	0.000	0.000
211	D	329	THR	0	-0.034	-0.028	28.763	0.001	0.001	0.000	0.000	0.000	0.000
212	D	330	LYS	1	0.891	0.935	31.630	-0.004	-0.004	0.000	0.000	0.000	0.000
213	D	331	ASN	0	-0.013	-0.006	29.970	0.000	0.000	0.000	0.000	0.000	0.000
214	D	332	PRO	0	0.015	0.004	30.069	0.000	0.000	0.000	0.000	0.000	0.000
215	D	333	ARG	1	0.929	0.960	26.218	0.006	0.006	0.000	0.000	0.000	0.000
216	D	334	PRO	0	0.031	0.045	22.506	0.000	0.000	0.000	0.000	0.000	0.000
217	D	335	THR	0	-0.012	-0.048	23.451	-0.005	-0.005	0.000	0.000	0.000	0.000
218	D	336	ARG	1	0.890	0.910	19.576	0.025	0.025	0.000	0.000	0.000	0.000
219	D	337	ALA	0	0.060	0.044	18.591	-0.007	-0.007	0.000	0.000	0.000	0.000
220	D	338	GLU	-1	-0.719	-0.832	18.432	-0.003	-0.003	0.000	0.000	0.000	0.000
221	D	339	VAL	0	-0.002	0.001	16.362	0.004	0.004	0.000	0.000	0.000	0.000
222	D	340	THR	0	-0.009	-0.016	14.247	-0.002	-0.002	0.000	0.000	0.000	0.000
223	D	341	ASP	-1	-0.807	-0.849	13.751	0.019	0.019	0.000	0.000	0.000	0.000
224	D	342	VAL	0	0.035	0.004	15.088	0.017	0.017	0.000	0.000	0.000	0.000
225	D	343	ALA	0	0.005	-0.002	11.685	0.022	0.022	0.000	0.000	0.000	0.000
226	D	344	ASN	0	-0.042	-0.038	10.591	0.031	0.031	0.000	0.000	0.000	0.000
227	D	345	ALA	0	0.021	0.019	11.297	0.061	0.061	0.000	0.000	0.000	0.000
228	D	346	VAL	0	-0.015	-0.015	11.041	0.040	0.040	0.000	0.000	0.000	0.000
229	D	347	LEU	0	-0.045	-0.022	5.981	0.065	0.065	0.000	0.000	0.000	0.000
230	D	348	ASP	-1	-0.797	-0.874	7.919	0.465	0.465	0.000	0.000	0.000	0.000
231	D	349	GLY	0	0.011	0.017	10.438	0.052	0.052	0.000	0.000	0.000	0.000
232	D	350	THR	0	-0.038	-0.010	11.738	-0.055	-0.055	0.000	0.000	0.000	0.000
233	D	351	ASP	-1	-0.792	-0.888	15.079	0.155	0.155	0.000	0.000	0.000	0.000
234	D	352	CYS	0	-0.069	-0.014	17.566	-0.019	-0.019	0.000	0.000	0.000	0.000
235	D	353	VAL	0	0.030	0.026	17.316	0.010	0.010	0.000	0.000	0.000	0.000
236	D	354	MET	0	-0.029	0.005	20.223	-0.006	-0.006	0.000	0.000	0.000	0.000
237	D	355	LEU	0	0.001	0.011	23.571	-0.003	-0.003	0.000	0.000	0.000	0.000
238	D	356	SER	0	0.013	0.001	26.259	0.001	0.001	0.000	0.000	0.000	0.000
239	D	357	GLY	0	0.011	0.002	29.406	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	358	GLU	-1	-0.770	-0.897	25.831	0.018	0.018	0.000	0.000	0.000	0.000
241	D	359	THR	0	0.017	-0.016	28.649	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	360	ALA	0	0.000	0.018	31.260	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	361	GLY	0	-0.026	-0.033	34.040	-0.001	-0.001	0.000	0.000	0.000	0.000
244	D	362	GLY	0	0.025	0.029	33.090	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	363	LYS	1	0.873	0.926	34.173	-0.003	-0.003	0.000	0.000	0.000	0.000
246	D	364	PHE	0	-0.053	-0.011	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	365	PRO	0	0.079	0.048	30.267	0.000	0.000	0.000	0.000	0.000	0.000
248	D	366	VAL	0	0.015	0.002	29.450	0.001	0.001	0.000	0.000	0.000	0.000
249	D	367	GLU	-1	-0.835	-0.924	27.963	0.005	0.005	0.000	0.000	0.000	0.000
250	D	368	ALA	0	0.029	0.005	25.996	-0.001	-0.001	0.000	0.000	0.000	0.000
251	D	369	VAL	0	-0.002	-0.003	24.467	0.001	0.001	0.000	0.000	0.000	0.000
252	D	370	THR	0	-0.049	-0.025	23.626	0.001	0.001	0.000	0.000	0.000	0.000
253	D	371	ILE	0	-0.050	-0.035	21.308	-0.001	-0.001	0.000	0.000	0.000	0.000
254	D	372	MET	0	0.014	0.022	20.140	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	373	SER	0	0.014	-0.020	18.884	0.006	0.006	0.000	0.000	0.000	0.000
256	D	374	LYS	1	0.884	0.937	18.301	0.004	0.004	0.000	0.000	0.000	0.000
257	D	375	ILE	0	-0.003	0.007	15.075	-0.006	-0.006	0.000	0.000	0.000	0.000
258	D	376	CYS	0	-0.049	-0.017	14.224	0.000	0.000	0.000	0.000	0.000	0.000
259	D	377	LEU	0	-0.014	-0.002	13.427	0.009	0.009	0.000	0.000	0.000	0.000
260	D	378	GLU	-1	-0.830	-0.914	12.982	-0.012	-0.012	0.000	0.000	0.000	0.000
261	D	379	ALA	0	0.004	0.008	9.848	-0.034	-0.034	0.000	0.000	0.000	0.000
262	D	380	GLU	-1	-0.753	-0.869	8.571	0.099	0.099	0.000	0.000	0.000	0.000
263	D	381	ALA	0	-0.027	-0.010	9.341	0.019	0.019	0.000	0.000	0.000	0.000
264	D	382	CYS	0	-0.063	-0.034	5.939	0.024	0.024	0.000	0.000	0.000	0.000
265	D	383	ILE	0	-0.029	0.002	4.124	-0.564	-0.462	-0.001	-0.032	-0.068	0.000
266	D	384	ASP	-1	-0.814	-0.877	1.642	-29.044	-33.377	20.797	-10.621	-5.843	-0.081
267	D	385	TYR	0	0.033	0.002	4.311	0.069	0.296	-0.001	-0.040	-0.186	0.000
268	D	386	LYS	1	0.939	0.993	6.052	0.746	0.746	0.000	0.000	0.000	0.000
269	D	387	LEU	0	0.004	-0.003	2.338	-0.330	0.024	1.793	-0.700	-1.447	-0.003
270	D	388	LEU	0	-0.022	0.004	5.189	0.568	0.588	-0.001	-0.003	-0.016	0.000
271	D	389	TYR	0	-0.032	-0.053	7.323	-0.008	-0.008	0.000	0.000	0.000	0.000
272	D	390	GLN	0	0.015	0.007	8.246	0.125	0.125	0.000	0.000	0.000	0.000
273	D	391	SER	0	-0.037	-0.033	7.175	0.115	0.115	0.000	0.000	0.000	0.000
274	D	392	LEU	0	-0.010	0.000	9.841	0.002	0.002	0.000	0.000	0.000	0.000
275	D	393	VAL	0	-0.023	-0.011	12.871	-0.015	-0.015	0.000	0.000	0.000	0.000
276	D	394	ASN	0	-0.106	-0.064	12.181	-0.009	-0.009	0.000	0.000	0.000	0.000
277	D	395	ALA	0	-0.030	-0.011	14.508	0.008	0.008	0.000	0.000	0.000	0.000
278	D	396	ILE	0	-0.055	-0.012	16.193	0.005	0.005	0.000	0.000	0.000	0.000
279	D	397	GLU	-1	-0.891	-0.943	18.631	0.061	0.061	0.000	0.000	0.000	0.000
280	D	398	THR	0	-0.001	-0.008	22.266	-0.005	-0.005	0.000	0.000	0.000	0.000
281	D	399	PRO	0	-0.061	-0.013	23.367	-0.007	-0.007	0.000	0.000	0.000	0.000
282	D	400	ILE	0	0.028	0.015	21.955	0.004	0.004	0.000	0.000	0.000	0.000
283	D	401	SER	0	0.009	0.005	25.289	-0.005	-0.005	0.000	0.000	0.000	0.000
284	D	402	VAL	0	0.005	-0.006	26.163	-0.002	-0.002	0.000	0.000	0.000	0.000
285	D	403	GLN	0	0.072	0.041	26.946	-0.005	-0.005	0.000	0.000	0.000	0.000
286	D	404	GLU	-1	-0.769	-0.849	20.826	0.035	0.035	0.000	0.000	0.000	0.000
287	D	405	ALA	0	0.000	0.008	22.307	-0.004	-0.004	0.000	0.000	0.000	0.000
288	D	406	VAL	0	-0.012	-0.010	22.672	-0.008	-0.008	0.000	0.000	0.000	0.000
289	D	407	ALA	0	-0.007	-0.009	21.715	-0.006	-0.006	0.000	0.000	0.000	0.000
290	D	408	ARG	1	0.907	0.957	17.971	-0.005	-0.005	0.000	0.000	0.000	0.000
291	D	409	SER	0	0.040	0.022	18.432	-0.013	-0.013	0.000	0.000	0.000	0.000
292	D	410	ALA	0	-0.012	-0.002	20.431	-0.011	-0.011	0.000	0.000	0.000	0.000
293	D	411	VAL	0	-0.005	0.005	14.544	-0.008	-0.008	0.000	0.000	0.000	0.000
294	D	412	GLU	-1	-0.813	-0.879	15.500	-0.120	-0.120	0.000	0.000	0.000	0.000
295	D	413	THR	0	-0.030	-0.020	16.519	-0.023	-0.023	0.000	0.000	0.000	0.000
296	D	414	ALA	0	-0.017	-0.023	16.952	-0.005	-0.005	0.000	0.000	0.000	0.000
297	D	415	GLU	-1	-0.836	-0.908	10.855	-0.355	-0.355	0.000	0.000	0.000	0.000
298	D	416	SER	0	-0.090	-0.053	14.199	-0.028	-0.028	0.000	0.000	0.000	0.000
299	D	417	ILE	0	-0.068	-0.035	16.325	0.008	0.008	0.000	0.000	0.000	0.000
300	D	418	GLN	0	-0.046	-0.017	13.046	-0.026	-0.026	0.000	0.000	0.000	0.000
301	D	419	ALA	0	-0.002	0.014	16.717	0.018	0.018	0.000	0.000	0.000	0.000
302	D	420	SER	0	-0.005	-0.029	18.231	-0.005	-0.005	0.000	0.000	0.000	0.000
303	D	421	LEU	0	-0.065	-0.038	19.809	0.008	0.008	0.000	0.000	0.000	0.000
304	D	422	ILE	0	0.035	0.026	18.335	-0.005	-0.005	0.000	0.000	0.000	0.000
305	D	423	ILE	0	-0.024	-0.015	22.348	0.008	0.008	0.000	0.000	0.000	0.000
306	D	424	ALA	0	0.032	0.013	24.720	-0.002	-0.002	0.000	0.000	0.000	0.000
307	D	425	LEU	0	-0.011	-0.012	26.729	0.003	0.003	0.000	0.000	0.000	0.000
308	D	426	THR	0	-0.031	-0.045	27.871	0.002	0.002	0.000	0.000	0.000	0.000
309	D	427	GLU	-1	-0.761	-0.870	30.777	0.011	0.011	0.000	0.000	0.000	0.000
310	D	428	THR	0	0.044	0.018	32.079	0.002	0.002	0.000	0.000	0.000	0.000
311	D	429	GLY	0	0.046	0.013	29.048	0.004	0.004	0.000	0.000	0.000	0.000
312	D	430	TYR	0	-0.083	-0.064	27.046	0.005	0.005	0.000	0.000	0.000	0.000
313	D	431	THR	0	0.073	0.030	26.069	0.004	0.004	0.000	0.000	0.000	0.000
314	D	432	ALA	0	0.022	0.012	24.115	-0.001	-0.001	0.000	0.000	0.000	0.000
315	D	433	ARG	1	0.856	0.927	22.537	-0.030	-0.030	0.000	0.000	0.000	0.000
316	D	434	LEU	0	-0.009	0.004	21.565	0.009	0.009	0.000	0.000	0.000	0.000
317	D	435	ILE	0	0.009	0.001	19.190	0.001	0.001	0.000	0.000	0.000	0.000
318	D	436	ALA	0	-0.011	-0.009	18.010	0.004	0.004	0.000	0.000	0.000	0.000
319	D	437	LYS	1	0.832	0.925	17.089	-0.038	-0.038	0.000	0.000	0.000	0.000
320	D	438	TYR	0	-0.024	-0.040	14.514	0.028	0.028	0.000	0.000	0.000	0.000
321	D	439	LYS	1	0.778	0.884	12.434	-0.220	-0.220	0.000	0.000	0.000	0.000
322	D	440	PRO	0	0.058	0.026	11.974	0.007	0.007	0.000	0.000	0.000	0.000
323	D	441	SER	0	-0.017	-0.027	10.826	0.054	0.054	0.000	0.000	0.000	0.000
324	D	442	CYS	0	-0.022	0.005	12.606	0.029	0.029	0.000	0.000	0.000	0.000
325	D	443	THR	0	-0.008	-0.006	16.322	0.018	0.018	0.000	0.000	0.000	0.000
326	D	444	ILE	0	0.036	0.026	18.507	-0.010	-0.010	0.000	0.000	0.000	0.000
327	D	445	LEU	0	0.009	0.007	21.680	0.004	0.004	0.000	0.000	0.000	0.000
328	D	446	ALA	0	0.009	0.004	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
329	D	447	LEU	0	-0.026	-0.011	27.364	0.000	0.000	0.000	0.000	0.000	0.000
330	D	448	SER	0	-0.024	-0.016	31.022	-0.001	-0.001	0.000	0.000	0.000	0.000
331	D	449	ALA	0	0.047	0.026	33.743	-0.001	-0.001	0.000	0.000	0.000	0.000
332	D	450	SER	0	0.013	0.010	35.595	0.001	0.001	0.000	0.000	0.000	0.000
333	D	451	ASP	-1	-0.786	-0.911	34.972	0.012	0.012	0.000	0.000	0.000	0.000
334	D	452	SER	0	-0.045	-0.016	34.877	0.002	0.002	0.000	0.000	0.000	0.000
335	D	453	THR	0	-0.021	-0.034	31.544	0.002	0.002	0.000	0.000	0.000	0.000
336	D	454	VAL	0	0.011	-0.003	30.246	0.003	0.003	0.000	0.000	0.000	0.000
337	D	455	LYS	1	0.896	0.959	29.689	-0.014	-0.014	0.000	0.000	0.000	0.000
338	D	456	CYS	0	-0.047	-0.011	29.528	0.003	0.003	0.000	0.000	0.000	0.000
339	D	457	LEU	0	0.005	0.000	25.280	0.005	0.005	0.000	0.000	0.000	0.000
340	D	458	ASN	0	-0.011	-0.009	24.545	0.005	0.005	0.000	0.000	0.000	0.000
341	D	459	VAL	0	-0.015	-0.006	23.465	0.003	0.003	0.000	0.000	0.000	0.000
342	D	460	HIS	0	0.001	-0.012	20.713	0.004	0.004	0.000	0.000	0.000	0.000
343	D	461	ARG	1	0.961	0.974	11.199	-0.209	-0.209	0.000	0.000	0.000	0.000
344	D	462	GLY	0	0.008	0.000	17.446	-0.001	-0.001	0.000	0.000	0.000	0.000
345	D	463	VAL	0	-0.073	-0.022	18.225	-0.015	-0.015	0.000	0.000	0.000	0.000
346	D	464	THR	0	-0.005	-0.003	21.883	-0.001	-0.001	0.000	0.000	0.000	0.000
347	D	465	CYS	0	-0.041	-0.022	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
348	D	466	ILE	0	0.020	0.003	27.974	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	467	LYS	1	0.885	0.952	31.280	-0.009	-0.009	0.000	0.000	0.000	0.000
350	D	468	VAL	0	-0.022	-0.010	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
351	D	469	GLY	0	0.011	0.001	36.794	0.001	0.001	0.000	0.000	0.000	0.000
352	D	470	SER	0	0.012	-0.007	39.438	0.000	0.000	0.000	0.000	0.000	0.000
353	D	471	PHE	0	-0.018	-0.011	41.322	0.000	0.000	0.000	0.000	0.000	0.000
354	D	472	GLN	0	0.003	0.005	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
355	D	473	GLY	0	0.032	0.012	40.278	-0.001	-0.001	0.000	0.000	0.000	0.000
356	D	474	THR	0	0.014	0.009	34.890	0.001	0.001	0.000	0.000	0.000	0.000
357	D	475	ASP	-1	-0.812	-0.908	35.193	-0.013	-0.013	0.000	0.000	0.000	0.000
358	D	476	ILE	0	0.024	0.014	35.821	-0.001	-0.001	0.000	0.000	0.000	0.000
359	D	477	VAL	0	0.032	0.020	33.343	0.000	0.000	0.000	0.000	0.000	0.000
360	D	478	ILE	0	0.026	0.008	30.221	0.000	0.000	0.000	0.000	0.000	0.000
361	D	479	ARG	1	0.826	0.891	31.995	0.009	0.009	0.000	0.000	0.000	0.000
362	D	480	ASN	0	-0.028	-0.009	34.406	0.000	0.000	0.000	0.000	0.000	0.000
363	D	481	ALA	0	0.058	0.027	29.829	0.000	0.000	0.000	0.000	0.000	0.000
364	D	482	ILE	0	0.031	0.010	28.848	0.000	0.000	0.000	0.000	0.000	0.000
365	D	483	GLU	-1	-0.777	-0.861	30.510	-0.010	-0.010	0.000	0.000	0.000	0.000
366	D	484	ILE	0	-0.016	0.001	30.233	0.000	0.000	0.000	0.000	0.000	0.000
367	D	485	ALA	0	0.017	0.007	26.588	0.001	0.001	0.000	0.000	0.000	0.000
368	D	486	LYS	1	0.861	0.936	27.332	0.012	0.012	0.000	0.000	0.000	0.000
369	D	487	GLN	0	-0.032	-0.021	29.394	0.001	0.001	0.000	0.000	0.000	0.000
370	D	488	ARG	1	0.835	0.907	23.909	-0.007	-0.007	0.000	0.000	0.000	0.000
371	D	489	ASN	0	0.002	-0.015	25.368	0.000	0.000	0.000	0.000	0.000	0.000
372	D	490	MET	0	-0.046	-0.009	22.806	-0.001	-0.001	0.000	0.000	0.000	0.000
373	D	491	ALA	0	0.019	0.026	22.478	-0.004	-0.004	0.000	0.000	0.000	0.000
374	D	492	LYS	1	0.805	0.898	23.903	0.020	0.020	0.000	0.000	0.000	0.000
375	D	493	VAL	0	0.003	-0.004	26.714	-0.001	-0.001	0.000	0.000	0.000	0.000
376	D	494	GLY	0	0.023	0.009	27.682	0.000	0.000	0.000	0.000	0.000	0.000
377	D	495	ASP	-1	-0.801	-0.872	23.452	-0.036	-0.036	0.000	0.000	0.000	0.000
378	D	496	SER	0	0.024	0.014	22.106	0.003	0.003	0.000	0.000	0.000	0.000
379	D	497	VAL	0	-0.033	-0.027	22.507	-0.002	-0.002	0.000	0.000	0.000	0.000
380	D	498	ILE	0	0.010	0.009	20.698	0.000	0.000	0.000	0.000	0.000	0.000
381	D	499	ALA	0	-0.010	0.010	24.360	0.004	0.004	0.000	0.000	0.000	0.000
382	D	500	ILE	0	0.016	0.003	24.249	-0.003	-0.003	0.000	0.000	0.000	0.000
383	D	501	HIS	0	-0.021	-0.016	27.512	0.004	0.004	0.000	0.000	0.000	0.000
384	D	502	GLY	0	0.036	0.015	30.442	-0.002	-0.002	0.000	0.000	0.000	0.000
385	D	503	ILE	0	-0.059	-0.027	31.331	0.002	0.002	0.000	0.000	0.000	0.000
386	D	504	LYS	1	0.729	0.888	31.606	0.002	0.002	0.000	0.000	0.000	0.000
387	D	505	GLU	-1	-0.823	-0.872	30.626	0.018	0.018	0.000	0.000	0.000	0.000
388	D	506	GLU	-1	-0.692	-0.889	30.877	0.000	0.000	0.000	0.000	0.000	0.000
389	D	507	VAL	0	-0.022	0.002	33.768	0.000	0.000	0.000	0.000	0.000	0.000
390	D	508	SER	0	-0.016	-0.004	36.936	-0.002	-0.002	0.000	0.000	0.000	0.000
391	D	509	GLY	0	0.050	0.037	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
392	D	510	GLY	0	0.009	-0.002	38.067	0.001	0.001	0.000	0.000	0.000	0.000
393	D	511	THR	0	-0.048	-0.045	33.523	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	512	ASN	0	-0.049	-0.041	29.718	0.002	0.002	0.000	0.000	0.000	0.000
395	D	513	LEU	0	0.009	0.010	30.599	-0.002	-0.002	0.000	0.000	0.000	0.000
396	D	514	MET	0	0.030	0.023	23.792	0.002	0.002	0.000	0.000	0.000	0.000
397	D	515	LYS	1	0.835	0.908	27.824	0.016	0.016	0.000	0.000	0.000	0.000
398	D	516	VAL	0	0.041	0.025	24.434	0.001	0.001	0.000	0.000	0.000	0.000
399	D	517	VAL	0	-0.051	-0.027	26.725	0.003	0.003	0.000	0.000	0.000	0.000
400	D	518	GLN	0	-0.005	-0.010	26.791	-0.007	-0.007	0.000	0.000	0.000	0.000
401	D	519	ILE	0	-0.075	-0.028	26.506	0.004	0.004	0.000	0.000	0.000	0.000
402	D	520	GLU	-1	-0.882	-0.928	29.582	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:23:SER)