FMO DATABASE

FMODB ID: N971Q

Calculation Name: 4KPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KPG

Chain ID: A

ChEMBL ID:

UniProt ID: A0QNL1

Base Structure: X-ray

Registration Date: 2023-06-26

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	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5922083.743318
FMO2-HF: Nuclear repulsion	5783131.522319
FMO2-HF: Total energy	-138952.220999
FMO2-MP2: Total energy	-139359.107498

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(A:23:HIS)

Summations of interaction energy for fragment #1(A:23:HIS)

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.
-43.827	-40.729	13.687	-7.713	-9.075	-0.061

Interaction energy analysis for fragmet #1(A:23:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.027

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	A	25	ASP	-1	-0.817	-0.894	1.747	-39.804	-40.462	12.764	-6.145	-5.961	-0.064
4	A	26	PRO	0	-0.040	-0.018	4.113	2.632	2.789	0.004	-0.043	-0.118	0.000
5	A	27	PRO	0	0.001	0.022	7.801	-0.316	-0.316	0.000	0.000	0.000	0.000
6	A	28	VAL	0	-0.012	-0.020	9.209	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	29	ILE	0	0.014	0.025	11.962	0.262	0.262	0.000	0.000	0.000	0.000
8	A	30	ASP	-1	-0.852	-0.938	15.733	-0.643	-0.643	0.000	0.000	0.000	0.000
9	A	31	ALA	0	-0.008	-0.017	18.237	0.048	0.048	0.000	0.000	0.000	0.000
10	A	32	GLY	0	0.012	0.014	21.372	0.044	0.044	0.000	0.000	0.000	0.000
11	A	33	ALA	0	-0.028	-0.009	20.764	0.048	0.048	0.000	0.000	0.000	0.000
12	A	34	VAL	0	-0.021	-0.020	22.803	0.017	0.017	0.000	0.000	0.000	0.000
13	A	35	PRO	0	-0.034	0.000	24.173	0.026	0.026	0.000	0.000	0.000	0.000
14	A	36	PRO	0	0.019	0.011	26.870	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.795	-0.879	30.618	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	38	GLU	-1	-0.936	-0.967	32.233	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	39	THR	0	-0.011	-0.004	32.514	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.018	0.009	33.867	0.006	0.006	0.000	0.000	0.000	0.000
19	A	41	PRO	0	-0.029	-0.004	30.512	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	42	ASP	-1	-0.818	-0.876	25.939	0.129	0.129	0.000	0.000	0.000	0.000
21	A	43	GLN	0	-0.053	-0.031	26.315	0.011	0.011	0.000	0.000	0.000	0.000
22	A	44	PRO	0	0.010	0.005	30.832	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	45	THR	0	-0.011	-0.027	31.598	0.017	0.017	0.000	0.000	0.000	0.000
24	A	46	GLU	-1	-0.816	-0.879	34.304	0.122	0.122	0.000	0.000	0.000	0.000
25	A	47	GLN	0	-0.019	-0.009	35.194	0.004	0.004	0.000	0.000	0.000	0.000
26	A	48	ARG	1	0.771	0.850	32.993	-0.168	-0.168	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.908	0.966	31.354	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	50	ILE	0	0.038	0.021	37.478	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	51	CYS	0	-0.050	-0.013	35.873	0.010	0.010	0.000	0.000	0.000	0.000
30	A	52	ALA	0	0.044	0.035	36.270	0.000	0.000	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.043	-0.028	38.275	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	54	PRO	0	0.009	0.011	38.568	0.007	0.007	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.019	-0.016	39.833	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.029	0.006	41.363	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	57	MET	0	-0.003	0.017	39.372	0.007	0.007	0.000	0.000	0.000	0.000
36	A	58	PRO	0	0.012	-0.001	42.882	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	59	ASN	0	-0.038	-0.023	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.018	0.010	44.230	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	61	ASN	0	-0.026	-0.021	46.246	0.001	0.001	0.000	0.000	0.000	0.000
40	A	62	PHE	0	0.008	-0.008	42.696	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	63	ALA	0	0.018	0.017	47.144	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	64	ASP	-1	-0.868	-0.912	46.188	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	65	ARG	1	0.835	0.902	43.258	0.064	0.064	0.000	0.000	0.000	0.000
44	A	66	PRO	0	0.009	0.008	39.344	0.004	0.004	0.000	0.000	0.000	0.000
45	A	67	TRP	0	0.016	0.005	32.156	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	68	ALA	0	0.018	0.015	34.902	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	69	ASN	0	-0.018	-0.035	36.455	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.871	-0.927	39.154	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	71	TYR	0	-0.042	-0.023	32.487	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	72	LEU	0	-0.023	-0.016	31.912	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.921	0.965	35.917	0.128	0.128	0.000	0.000	0.000	0.000
52	A	74	ILE	0	0.045	0.026	36.403	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	75	GLN	0	0.045	0.028	39.661	0.001	0.001	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.868	-0.921	41.641	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	77	ALA	0	0.004	-0.008	38.531	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	78	GLN	0	-0.017	-0.025	40.497	0.001	0.001	0.000	0.000	0.000	0.000
57	A	79	LYS	1	0.764	0.891	42.894	0.113	0.113	0.000	0.000	0.000	0.000
58	A	80	PHE	0	-0.072	-0.033	41.276	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	81	ALA	0	0.010	0.016	39.739	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	82	THR	0	-0.008	-0.042	41.824	0.002	0.002	0.000	0.000	0.000	0.000
61	A	83	GLY	0	0.032	0.004	39.489	0.003	0.003	0.000	0.000	0.000	0.000
62	A	84	ALA	0	-0.004	0.002	40.278	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.002	0.002	42.522	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	86	VAL	0	-0.045	-0.011	36.018	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	87	THR	0	0.001	0.003	36.560	0.018	0.018	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.020	-0.016	32.317	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	89	ALA	0	-0.002	0.005	31.378	0.018	0.018	0.000	0.000	0.000	0.000
68	A	90	VAL	0	-0.023	-0.023	31.449	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	91	ILE	0	-0.010	0.006	27.162	0.017	0.017	0.000	0.000	0.000	0.000
70	A	92	ASP	-1	-0.704	-0.808	27.973	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	93	THR	0	0.011	-0.015	29.642	0.002	0.002	0.000	0.000	0.000	0.000
72	A	94	GLY	0	0.017	0.014	31.798	0.008	0.008	0.000	0.000	0.000	0.000
73	A	95	VAL	0	-0.061	-0.046	34.824	0.000	0.000	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.038	-0.014	37.766	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	97	GLY	0	0.021	0.008	41.262	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	98	SER	0	0.023	0.018	43.117	0.003	0.003	0.000	0.000	0.000	0.000
77	A	99	PRO	0	-0.010	-0.020	45.873	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.792	0.874	45.287	0.037	0.037	0.000	0.000	0.000	0.000
79	A	101	VAL	0	0.024	0.013	39.801	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	102	PRO	0	-0.004	0.013	42.808	0.004	0.004	0.000	0.000	0.000	0.000
81	A	103	ALA	0	-0.030	-0.016	39.464	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	104	GLU	-1	-0.802	-0.872	40.592	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	105	PRO	0	-0.010	-0.023	39.599	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	106	GLY	0	0.031	0.027	36.581	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	107	GLY	0	-0.003	-0.021	36.136	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.713	-0.857	34.480	0.013	0.013	0.000	0.000	0.000	0.000
87	A	109	PHE	0	0.016	-0.001	29.973	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	110	VAL	0	-0.026	0.011	30.039	0.016	0.016	0.000	0.000	0.000	0.000
89	A	111	ASP	-1	-0.856	-0.920	32.149	0.057	0.057	0.000	0.000	0.000	0.000
90	A	112	ALA	0	-0.013	-0.022	35.855	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.042	-0.007	37.723	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.002	0.020	38.696	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	115	ASN	0	-0.005	-0.026	39.056	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	116	GLY	0	0.051	0.027	36.244	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.077	-0.013	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	118	SER	0	0.008	-0.003	38.453	0.008	0.008	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.721	-0.807	35.190	0.021	0.021	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.724	-0.855	32.222	0.097	0.097	0.000	0.000	0.000	0.000
99	A	122	ALA	0	-0.034	0.003	33.690	0.004	0.004	0.000	0.000	0.000	0.000
100	A	123	HIS	1	0.864	0.903	28.507	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	124	GLY	0	0.039	0.026	32.525	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	125	THR	0	0.003	-0.045	33.343	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	126	MET	0	-0.020	0.012	34.979	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	127	THR	0	-0.003	-0.015	30.483	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.014	0.005	33.259	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	129	ALA	0	-0.012	-0.001	35.936	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	130	ILE	0	-0.007	0.002	33.250	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	131	ILE	0	-0.025	0.004	31.798	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	132	GLY	0	0.025	0.006	35.362	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.032	0.025	39.071	0.005	0.005	0.000	0.000	0.000	0.000
111	A	134	ARG	1	0.795	0.893	41.477	0.085	0.085	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.014	0.011	45.031	0.005	0.005	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.003	-0.017	46.981	0.003	0.003	0.000	0.000	0.000	0.000
114	A	137	PRO	0	-0.039	-0.017	50.005	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	138	THR	0	-0.067	-0.046	51.913	0.003	0.003	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.769	-0.851	46.996	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	140	GLY	0	0.055	0.037	46.708	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	141	PHE	0	-0.036	-0.008	38.853	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	142	VAL	0	-0.039	-0.031	42.186	0.001	0.001	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.042	0.040	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	MET	0	-0.047	-0.021	33.650	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.017	-0.007	37.149	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	146	PRO	0	-0.043	-0.019	38.964	0.002	0.002	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.805	-0.883	42.148	-0.097	-0.097	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.087	-0.018	37.352	0.000	0.000	0.000	0.000	0.000	0.000
126	A	149	ARG	1	0.831	0.898	39.920	0.128	0.128	0.000	0.000	0.000	0.000
127	A	150	LEU	0	0.014	0.009	36.933	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	151	LEU	0	0.015	0.003	35.594	0.008	0.008	0.000	0.000	0.000	0.000
129	A	152	SER	0	-0.029	-0.023	35.092	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.031	-0.021	31.323	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.790	0.895	31.569	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	155	GLN	0	-0.010	-0.008	24.364	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	156	THR	0	-0.002	-0.005	24.676	0.017	0.017	0.000	0.000	0.000	0.000
134	A	157	SER	0	-0.061	-0.072	28.008	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	158	VAL	0	-0.019	-0.010	27.750	0.022	0.022	0.000	0.000	0.000	0.000
136	A	159	ALA	0	-0.020	-0.002	30.202	0.016	0.016	0.000	0.000	0.000	0.000
137	A	160	PHE	0	0.042	0.018	32.246	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	GLN	0	-0.021	-0.012	28.006	0.042	0.042	0.000	0.000	0.000	0.000
139	A	162	PRO	0	0.041	0.029	28.443	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	163	LYS	1	0.861	0.905	31.578	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	164	GLY	0	-0.018	0.007	32.765	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	165	ALA	0	0.000	-0.003	30.243	0.010	0.010	0.000	0.000	0.000	0.000
143	A	166	ARG	1	0.844	0.919	20.225	-0.566	-0.566	0.000	0.000	0.000	0.000
144	A	167	GLN	0	0.001	0.009	25.620	0.014	0.014	0.000	0.000	0.000	0.000
145	A	168	ASP	-1	-0.759	-0.888	22.731	0.579	0.579	0.000	0.000	0.000	0.000
146	A	169	PRO	0	0.013	0.008	22.563	0.021	0.021	0.000	0.000	0.000	0.000
147	A	170	ASN	0	-0.034	-0.029	18.974	0.114	0.114	0.000	0.000	0.000	0.000
148	A	171	ASP	-1	-0.777	-0.864	17.581	0.681	0.681	0.000	0.000	0.000	0.000
149	A	172	PRO	0	-0.016	-0.005	13.940	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	173	ASN	0	-0.004	-0.011	16.353	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	174	THR	0	0.035	0.027	18.962	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.048	-0.025	17.859	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	176	GLN	0	0.010	-0.018	20.955	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	177	THR	0	0.035	0.028	16.667	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.022	0.019	18.490	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	179	GLY	0	0.024	0.014	19.808	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.045	-0.053	21.769	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	181	ILE	0	0.017	0.005	16.514	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.804	0.867	20.937	-0.229	-0.229	0.000	0.000	0.000	0.000
160	A	183	SER	0	0.007	0.002	23.621	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.002	0.008	21.291	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	185	ALA	0	-0.001	0.012	22.752	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	186	ARG	1	0.839	0.903	24.486	0.001	0.001	0.000	0.000	0.000	0.000
164	A	187	SER	0	-0.029	-0.020	27.191	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	188	VAL	0	0.027	0.002	24.116	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	189	VAL	0	-0.011	0.000	26.824	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	190	HIS	1	0.853	0.920	29.091	0.109	0.109	0.000	0.000	0.000	0.000
168	A	191	ALA	0	0.001	-0.009	30.053	0.004	0.004	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.030	0.012	29.400	0.000	0.000	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.045	-0.018	31.533	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	194	LEU	0	-0.053	-0.011	34.497	0.007	0.007	0.000	0.000	0.000	0.000
172	A	195	GLY	0	-0.018	-0.001	35.484	0.008	0.008	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.031	-0.018	32.392	0.002	0.002	0.000	0.000	0.000	0.000
174	A	197	GLN	0	0.026	0.012	32.352	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	198	VAL	0	-0.021	0.004	29.680	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	199	ILE	0	0.000	-0.009	27.447	0.026	0.026	0.000	0.000	0.000	0.000
177	A	200	ASN	0	0.054	0.048	27.026	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	201	ILE	0	-0.049	-0.023	23.017	0.021	0.021	0.000	0.000	0.000	0.000
179	A	202	SER	0	-0.028	-0.063	24.467	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.837	-0.868	21.157	0.122	0.122	0.000	0.000	0.000	0.000
181	A	204	ALA	0	-0.033	-0.030	18.447	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.046	0.029	17.567	0.072	0.072	0.000	0.000	0.000	0.000
183	A	206	CYS	0	-0.080	-0.024	14.181	0.078	0.078	0.000	0.000	0.000	0.000
184	A	207	TYR	0	-0.040	-0.050	10.655	0.135	0.135	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.870	0.913	8.832	-1.253	-1.253	0.000	0.000	0.000	0.000
186	A	209	VAL	0	0.058	0.034	2.955	-3.023	-1.786	0.425	-0.634	-1.029	0.008
187	A	210	THR	0	-0.024	-0.015	6.416	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.808	0.881	8.391	-2.136	-2.136	0.000	0.000	0.000	0.000
189	A	212	ARG	1	0.931	0.979	4.494	-1.881	-1.639	-0.001	-0.105	-0.137	0.000
190	A	213	ILE	0	-0.009	0.008	10.800	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	214	ASP	-1	-0.846	-0.894	13.923	-0.266	-0.266	0.000	0.000	0.000	0.000
192	A	215	GLU	-1	-0.709	-0.781	14.256	-0.302	-0.302	0.000	0.000	0.000	0.000
193	A	216	THR	0	-0.065	-0.067	15.483	-0.130	-0.130	0.000	0.000	0.000	0.000
194	A	217	SER	0	0.051	0.028	17.516	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.009	0.003	18.353	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.049	0.021	17.367	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	220	ALA	0	-0.027	-0.010	18.321	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.007	0.004	21.106	0.004	0.004	0.000	0.000	0.000	0.000
199	A	222	ILE	0	0.000	0.004	19.102	0.015	0.015	0.000	0.000	0.000	0.000
200	A	223	ASN	0	0.020	0.017	20.332	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.048	-0.047	22.228	0.010	0.010	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.030	0.002	25.643	0.017	0.017	0.000	0.000	0.000	0.000
203	A	226	VAL	0	-0.001	0.011	22.956	0.021	0.021	0.000	0.000	0.000	0.000
204	A	227	ASN	0	-0.056	-0.054	21.755	0.030	0.030	0.000	0.000	0.000	0.000
205	A	228	VAL	0	-0.063	-0.028	25.972	0.006	0.006	0.000	0.000	0.000	0.000
206	A	229	LYS	1	0.828	0.917	28.903	0.265	0.265	0.000	0.000	0.000	0.000
207	A	230	GLY	0	0.008	0.026	29.345	0.021	0.021	0.000	0.000	0.000	0.000
208	A	231	ALA	0	-0.002	0.005	28.650	0.011	0.011	0.000	0.000	0.000	0.000
209	A	232	VAL	0	-0.012	-0.026	26.988	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	233	ILE	0	-0.006	0.009	22.797	0.033	0.033	0.000	0.000	0.000	0.000
211	A	234	VAL	0	-0.016	-0.001	23.957	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	235	VAL	0	0.013	0.003	19.534	0.039	0.039	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.042	0.021	22.224	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	237	ALA	0	-0.014	-0.009	18.126	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	238	GLY	0	0.059	0.021	17.289	0.026	0.026	0.000	0.000	0.000	0.000
216	A	239	ASN	0	-0.033	-0.014	19.313	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	240	THR	0	-0.012	-0.010	17.801	0.031	0.031	0.000	0.000	0.000	0.000
218	A	241	GLY	0	-0.009	-0.015	18.746	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	242	GLN	0	-0.079	-0.044	18.501	0.006	0.006	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.821	-0.895	15.376	0.762	0.762	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.083	0.037	12.496	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	246	GLN	0	0.052	0.021	13.285	0.019	0.019	0.000	0.000	0.000	0.000
223	A	247	ASN	0	-0.017	-0.002	9.462	0.402	0.402	0.000	0.000	0.000	0.000
224	A	248	PRO	0	-0.014	-0.002	9.226	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	249	PRO	0	-0.019	-0.009	11.715	-0.127	-0.127	0.000	0.000	0.000	0.000
226	A	250	PRO	0	-0.007	-0.005	10.477	0.081	0.081	0.000	0.000	0.000	0.000
227	A	251	ASP	-1	-0.774	-0.839	10.258	0.142	0.142	0.000	0.000	0.000	0.000
228	A	252	PRO	0	-0.031	-0.025	11.926	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	253	SER	0	-0.094	-0.061	13.553	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.020	-0.009	9.320	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	255	PRO	0	0.030	0.009	11.912	-0.204	-0.204	0.000	0.000	0.000	0.000
232	A	256	SER	0	-0.020	-0.010	9.859	0.088	0.088	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.829	-0.920	6.160	-3.666	-3.666	0.000	0.000	0.000	0.000
234	A	258	PRO	0	0.007	0.008	9.500	0.210	0.210	0.000	0.000	0.000	0.000
235	A	259	ARG	1	0.817	0.901	10.269	1.164	1.164	0.000	0.000	0.000	0.000
236	A	260	GLY	0	0.077	0.051	8.184	0.220	0.220	0.000	0.000	0.000	0.000
237	A	261	TRP	0	-0.030	-0.029	4.336	0.305	0.460	-0.001	-0.008	-0.146	0.000
238	A	262	ARG	1	0.747	0.838	2.499	-1.726	-0.737	0.466	-0.510	-0.945	-0.002
239	A	263	GLU	-1	-0.803	-0.891	3.414	0.554	1.392	0.031	-0.255	-0.615	-0.003
240	A	264	VAL	0	-0.052	-0.012	5.535	0.610	0.610	0.000	0.000	0.000	0.000
241	A	265	GLN	0	-0.028	-0.019	4.532	0.806	0.944	-0.001	-0.013	-0.124	0.000
242	A	266	THR	0	-0.090	-0.050	6.911	0.456	0.456	0.000	0.000	0.000	0.000
243	A	267	ILE	0	0.027	0.027	7.124	-0.282	-0.282	0.000	0.000	0.000	0.000
244	A	268	VAL	0	0.012	0.003	9.880	0.143	0.143	0.000	0.000	0.000	0.000
245	A	269	SER	0	-0.050	-0.023	13.587	-0.217	-0.217	0.000	0.000	0.000	0.000
246	A	270	PRO	0	0.041	0.002	15.922	0.089	0.089	0.000	0.000	0.000	0.000
247	A	271	ALA	0	0.028	0.002	15.684	-0.113	-0.113	0.000	0.000	0.000	0.000
248	A	272	TRP	0	-0.049	-0.042	8.043	-0.188	-0.188	0.000	0.000	0.000	0.000
249	A	273	TYR	0	-0.047	-0.059	12.617	-0.315	-0.315	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.862	-0.908	14.548	-0.982	-0.982	0.000	0.000	0.000	0.000
251	A	275	PRO	0	-0.032	-0.024	14.291	-0.213	-0.213	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.057	-0.040	17.600	0.096	0.096	0.000	0.000	0.000	0.000
253	A	277	VAL	0	-0.020	-0.006	18.169	0.091	0.091	0.000	0.000	0.000	0.000
254	A	278	LEU	0	0.011	0.008	19.536	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.000	-0.006	17.047	0.089	0.089	0.000	0.000	0.000	0.000
256	A	280	VAL	0	-0.057	-0.017	19.975	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	281	GLY	0	0.054	0.026	21.569	0.039	0.039	0.000	0.000	0.000	0.000
258	A	282	SER	0	-0.024	-0.045	22.109	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	283	ILE	0	-0.017	0.008	24.709	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	284	GLY	0	0.088	0.034	27.539	0.007	0.007	0.000	0.000	0.000	0.000
261	A	285	GLN	0	-0.010	-0.010	30.239	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	286	ASN	0	-0.036	-0.022	32.675	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	287	GLY	0	-0.016	-0.013	31.105	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	288	GLN	0	-0.032	-0.009	28.177	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	289	PRO	0	0.031	0.007	23.065	0.005	0.005	0.000	0.000	0.000	0.000
266	A	290	SER	0	-0.011	-0.017	24.425	0.014	0.014	0.000	0.000	0.000	0.000
267	A	291	ASN	0	-0.010	-0.010	22.554	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	292	PHE	0	0.013	0.018	21.204	0.027	0.027	0.000	0.000	0.000	0.000
269	A	293	SER	0	0.025	0.012	20.104	0.004	0.004	0.000	0.000	0.000	0.000
270	A	294	MET	0	-0.086	-0.011	13.296	0.041	0.041	0.000	0.000	0.000	0.000
271	A	295	SER	0	-0.010	-0.014	14.667	-0.078	-0.078	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.017	-0.005	11.800	0.115	0.115	0.000	0.000	0.000	0.000
273	A	297	PRO	0	-0.023	-0.010	8.107	0.102	0.102	0.000	0.000	0.000	0.000
274	A	298	TRP	0	-0.011	0.000	9.029	-0.215	-0.215	0.000	0.000	0.000	0.000
275	A	299	VAL	0	-0.027	-0.007	13.623	0.105	0.105	0.000	0.000	0.000	0.000
276	A	300	GLY	0	0.049	0.033	17.084	-0.062	-0.062	0.000	0.000	0.000	0.000
277	A	301	ALA	0	-0.024	-0.012	19.584	0.013	0.013	0.000	0.000	0.000	0.000
278	A	302	ALA	0	0.020	0.014	22.309	0.012	0.012	0.000	0.000	0.000	0.000
279	A	303	ALA	0	0.008	0.003	24.925	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	304	PRO	0	-0.026	-0.013	27.952	0.011	0.011	0.000	0.000	0.000	0.000
281	A	305	GLY	0	0.070	0.038	28.078	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	306	GLU	-1	-0.860	-0.897	28.193	0.027	0.027	0.000	0.000	0.000	0.000
283	A	307	ASN	0	-0.025	-0.023	31.296	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	308	LEU	0	-0.029	0.011	31.590	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	309	THR	0	-0.033	-0.038	35.562	0.011	0.011	0.000	0.000	0.000	0.000
286	A	310	SER	0	-0.012	-0.014	36.707	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	311	LEU	0	-0.051	-0.007	39.065	0.005	0.005	0.000	0.000	0.000	0.000
288	A	312	GLY	0	0.040	0.015	40.102	0.001	0.001	0.000	0.000	0.000	0.000
289	A	313	TYR	0	-0.055	-0.064	38.590	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.835	-0.910	43.196	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	315	GLY	0	-0.035	-0.012	44.547	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	316	GLN	0	0.010	0.005	45.536	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	317	PRO	0	-0.027	-0.016	43.469	0.002	0.002	0.000	0.000	0.000	0.000
294	A	318	VAL	0	-0.003	0.011	39.460	0.007	0.007	0.000	0.000	0.000	0.000
295	A	319	ASN	0	0.015	-0.017	38.567	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	320	ALA	0	0.002	0.007	37.053	0.004	0.004	0.000	0.000	0.000	0.000
297	A	321	THR	0	0.021	0.016	34.757	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	322	PRO	0	-0.032	-0.028	37.031	0.004	0.004	0.000	0.000	0.000	0.000
299	A	323	GLY	0	0.011	0.013	35.936	0.005	0.005	0.000	0.000	0.000	0.000
300	A	324	GLU	-1	-0.963	-0.976	35.926	0.143	0.143	0.000	0.000	0.000	0.000
301	A	325	ASP	-1	-0.926	-0.956	36.534	0.137	0.137	0.000	0.000	0.000	0.000
302	A	326	GLY	0	-0.034	-0.014	39.187	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	327	PRO	0	-0.077	-0.036	38.560	0.003	0.003	0.000	0.000	0.000	0.000
304	A	328	VAL	0	0.036	0.011	32.610	0.002	0.002	0.000	0.000	0.000	0.000
305	A	329	PRO	0	0.022	0.008	33.659	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	330	LEU	0	-0.042	-0.008	33.238	0.006	0.006	0.000	0.000	0.000	0.000
307	A	331	ASN	0	0.056	0.022	28.808	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	332	GLY	0	0.016	0.001	25.973	0.015	0.015	0.000	0.000	0.000	0.000
309	A	333	THR	0	0.013	-0.011	21.457	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	334	SER	0	0.008	0.010	24.649	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	335	PHE	0	-0.022	-0.011	26.536	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	336	SER	0	0.020	0.012	25.806	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	337	ALA	0	0.015	-0.003	25.134	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	338	ALA	0	0.033	0.028	26.945	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	339	TYR	0	0.059	0.004	30.687	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	340	VAL	0	0.000	0.000	26.110	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	341	SER	0	-0.003	-0.015	28.813	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	342	GLY	0	0.034	0.012	30.290	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.013	0.000	30.651	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	ALA	0	0.017	0.000	29.409	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	345	ALA	0	-0.004	0.003	31.505	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	346	LEU	0	-0.023	-0.011	34.852	0.003	0.003	0.000	0.000	0.000	0.000
323	A	347	VAL	0	-0.004	-0.013	32.340	0.003	0.003	0.000	0.000	0.000	0.000
324	A	348	LYS	1	0.819	0.899	33.651	0.273	0.273	0.000	0.000	0.000	0.000
325	A	349	GLN	0	0.029	0.018	35.463	0.004	0.004	0.000	0.000	0.000	0.000
326	A	350	ARG	1	0.824	0.905	38.313	0.183	0.183	0.000	0.000	0.000	0.000
327	A	351	PHE	0	-0.010	-0.005	35.763	0.003	0.003	0.000	0.000	0.000	0.000
328	A	352	PRO	0	0.013	0.020	36.230	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	353	ASP	-1	-0.911	-0.955	36.968	-0.237	-0.237	0.000	0.000	0.000	0.000
330	A	354	LEU	0	-0.026	0.017	32.343	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	355	THR	0	-0.015	-0.037	28.315	0.012	0.012	0.000	0.000	0.000	0.000
332	A	356	PRO	0	0.015	-0.005	26.208	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	357	ALA	0	0.003	0.013	24.655	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	358	GLN	0	0.029	0.020	25.672	0.008	0.008	0.000	0.000	0.000	0.000
335	A	359	ILE	0	0.026	0.015	28.852	0.016	0.016	0.000	0.000	0.000	0.000
336	A	360	ILE	0	0.021	0.003	22.660	0.018	0.018	0.000	0.000	0.000	0.000
337	A	361	ASN	0	-0.049	0.001	25.731	-0.025	-0.025	0.000	0.000	0.000	0.000
338	A	362	ARG	1	0.855	0.921	26.606	0.283	0.283	0.000	0.000	0.000	0.000
339	A	363	ILE	0	0.008	0.014	27.050	0.021	0.021	0.000	0.000	0.000	0.000
340	A	364	THR	0	-0.045	-0.048	22.598	0.003	0.003	0.000	0.000	0.000	0.000
341	A	365	ALA	0	-0.030	-0.012	25.643	0.002	0.002	0.000	0.000	0.000	0.000
342	A	366	THR	0	-0.039	-0.040	27.909	0.028	0.028	0.000	0.000	0.000	0.000
343	A	367	ALA	0	-0.059	-0.004	25.794	0.029	0.029	0.000	0.000	0.000	0.000
344	A	368	ARG	1	0.883	0.931	27.807	0.178	0.178	0.000	0.000	0.000	0.000
345	A	369	HIS	1	0.832	0.915	21.723	0.375	0.375	0.000	0.000	0.000	0.000
346	A	370	PRO	0	0.025	0.001	27.346	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	371	GLY	0	-0.006	0.015	25.948	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	372	GLY	0	0.008	0.009	25.486	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	373	GLY	0	-0.005	-0.004	21.800	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	374	VAL	0	-0.005	0.001	17.026	0.022	0.022	0.000	0.000	0.000	0.000
351	A	375	ASP	-1	-0.773	-0.887	17.249	-0.358	-0.358	0.000	0.000	0.000	0.000
352	A	376	ASN	0	0.006	-0.010	11.579	-0.133	-0.133	0.000	0.000	0.000	0.000
353	A	377	TYR	0	0.003	-0.014	15.494	0.024	0.024	0.000	0.000	0.000	0.000
354	A	378	VAL	0	-0.018	-0.024	19.044	0.035	0.035	0.000	0.000	0.000	0.000
355	A	379	GLY	0	0.054	0.054	18.784	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	380	ALA	0	0.004	-0.017	19.802	0.009	0.009	0.000	0.000	0.000	0.000
357	A	381	GLY	0	-0.052	-0.024	22.634	0.032	0.032	0.000	0.000	0.000	0.000
358	A	382	VAL	0	-0.007	-0.008	24.986	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	383	ILE	0	0.021	0.012	27.300	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	384	ASP	-1	-0.805	-0.901	29.451	-0.158	-0.158	0.000	0.000	0.000	0.000
361	A	385	PRO	0	0.030	-0.004	33.029	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	386	VAL	0	-0.005	0.002	34.908	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	387	ALA	0	0.016	0.032	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	388	ALA	0	0.052	0.029	32.249	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	389	LEU	0	-0.034	-0.007	33.875	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	390	THR	0	-0.089	-0.063	37.356	0.006	0.006	0.000	0.000	0.000	0.000
367	A	391	TRP	0	-0.016	-0.001	32.629	0.003	0.003	0.000	0.000	0.000	0.000
368	A	392	GLU	-1	-0.893	-0.938	36.961	-0.235	-0.235	0.000	0.000	0.000	0.000
369	A	393	ILE	0	-0.054	-0.036	30.931	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	394	PRO	0	-0.029	-0.011	31.585	0.003	0.003	0.000	0.000	0.000	0.000
371	A	395	ASP	-1	-0.858	-0.921	31.063	-0.343	-0.343	0.000	0.000	0.000	0.000
372	A	396	GLY	0	-0.006	-0.001	27.437	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	397	PRO	0	-0.013	-0.014	24.292	0.025	0.025	0.000	0.000	0.000	0.000
374	A	398	GLU	-1	-0.885	-0.948	26.871	-0.413	-0.413	0.000	0.000	0.000	0.000
375	A	399	LYS	1	0.868	0.951	23.703	0.513	0.513	0.000	0.000	0.000	0.000
376	A	400	ALA	0	0.042	0.032	20.042	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	401	PRO	0	-0.021	-0.007	17.409	0.002	0.002	0.000	0.000	0.000	0.000
378	A	402	PHE	0	0.024	-0.010	13.456	-0.098	-0.098	0.000	0.000	0.000	0.000
379	A	403	ARG	1	0.930	0.987	7.675	3.935	3.935	0.000	0.000	0.000	0.000
380	A	404	VAL	0	0.014	0.004	13.331	0.103	0.103	0.000	0.000	0.000	0.000
381	A	405	LYS	1	0.830	0.923	13.777	0.864	0.864	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:HIS)