FMO DATABASE

FMODB ID: 1NJKZ

Calculation Name: 4HN9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HN9

Chain ID: A

ChEMBL ID:

UniProt ID: C4Z2B5

Base Structure: X-ray

Registration Date: 2023-09-20

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4428624.597679
FMO2-HF: Nuclear repulsion	4309814.301353
FMO2-HF: Total energy	-118810.296325
FMO2-MP2: Total energy	-119158.545913

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:39:SER)

Summations of interaction energy for fragment #1(A:39: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.
-31.847	-26.848	14.015	-9.132	-9.882	-0.051

Interaction energy analysis for fragmet #1(A:39:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.025

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	41	PHE	0	-0.005	-0.029	2.311	-8.335	-3.891	2.180	-2.791	-3.833	0.026
4	A	42	ASP	-1	-0.835	-0.905	1.906	-28.044	-27.660	11.835	-6.298	-5.921	-0.077
5	A	43	VAL	0	-0.010	0.007	4.239	1.328	1.499	0.000	-0.043	-0.128	0.000
6	A	44	MET	0	-0.068	-0.026	7.010	0.434	0.434	0.000	0.000	0.000	0.000
7	A	45	SER	0	-0.095	-0.054	7.127	0.123	0.123	0.000	0.000	0.000	0.000
8	A	46	GLN	0	-0.045	-0.020	8.811	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	47	PHE	0	-0.009	-0.007	10.344	0.259	0.259	0.000	0.000	0.000	0.000
10	A	48	ASN	0	-0.010	0.007	13.128	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	49	GLU	-1	-0.933	-0.962	15.357	-0.421	-0.421	0.000	0.000	0.000	0.000
12	A	50	ILE	0	-0.047	-0.018	18.211	0.063	0.063	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.009	0.004	20.858	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	52	VAL	0	-0.063	-0.034	24.225	0.020	0.020	0.000	0.000	0.000	0.000
15	A	53	SER	0	-0.027	0.001	27.466	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	54	TYR	0	-0.042	-0.027	29.666	0.003	0.003	0.000	0.000	0.000	0.000
17	A	55	PRO	0	-0.001	-0.011	33.966	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	56	LEU	0	-0.025	0.009	30.459	0.002	0.002	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.030	-0.028	34.204	0.002	0.002	0.000	0.000	0.000	0.000
20	A	58	VAL	0	-0.020	-0.012	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	59	THR	0	-0.029	-0.022	33.056	0.005	0.005	0.000	0.000	0.000	0.000
22	A	60	ASP	-1	-0.735	-0.844	32.824	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	61	GLN	0	-0.004	-0.021	27.935	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	62	ALA	0	-0.094	-0.054	33.396	0.009	0.009	0.000	0.000	0.000	0.000
25	A	63	GLY	0	-0.023	-0.006	36.400	0.003	0.003	0.000	0.000	0.000	0.000
26	A	64	ARG	1	0.765	0.862	37.962	0.029	0.029	0.000	0.000	0.000	0.000
27	A	65	THR	0	-0.001	-0.004	37.486	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	66	VAL	0	-0.003	0.006	36.027	0.000	0.000	0.000	0.000	0.000	0.000
29	A	67	THR	0	0.011	0.005	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	68	PHE	0	0.027	0.008	34.355	0.000	0.000	0.000	0.000	0.000	0.000
31	A	69	GLU	-1	-0.805	-0.919	35.944	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.777	0.888	34.587	0.119	0.119	0.000	0.000	0.000	0.000
33	A	71	ALA	0	0.060	0.037	30.244	0.006	0.006	0.000	0.000	0.000	0.000
34	A	72	PRO	0	-0.038	-0.006	30.961	0.004	0.004	0.000	0.000	0.000	0.000
35	A	73	GLU	-1	-0.866	-0.944	31.989	-0.185	-0.185	0.000	0.000	0.000	0.000
36	A	74	LYS	1	0.830	0.926	33.303	0.086	0.086	0.000	0.000	0.000	0.000
37	A	75	ILE	0	0.013	-0.001	29.654	0.008	0.008	0.000	0.000	0.000	0.000
38	A	76	ALA	0	0.018	0.018	33.587	0.000	0.000	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.006	-0.021	30.707	0.004	0.004	0.000	0.000	0.000	0.000
40	A	78	SER	0	0.001	-0.014	33.255	0.004	0.004	0.000	0.000	0.000	0.000
41	A	79	TYR	0	-0.079	-0.082	30.351	0.010	0.010	0.000	0.000	0.000	0.000
42	A	80	TYR	0	0.041	0.021	26.681	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	81	ILE	0	0.024	0.032	25.030	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	82	SER	0	0.022	-0.001	25.573	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	83	THR	0	-0.038	-0.025	26.899	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	84	SER	0	-0.014	-0.024	22.579	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	85	LEU	0	0.009	0.005	22.179	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	86	LEU	0	-0.015	-0.013	22.592	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	87	LEU	0	-0.022	-0.006	22.651	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	88	ALA	0	0.025	0.034	18.449	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	89	LEU	0	-0.033	-0.022	18.667	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	90	GLY	0	0.000	0.003	21.007	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	91	LEU	0	-0.038	-0.028	22.010	0.005	0.005	0.000	0.000	0.000	0.000
54	A	92	GLN	0	0.005	-0.016	25.370	0.032	0.032	0.000	0.000	0.000	0.000
55	A	93	ASP	-1	-0.896	-0.941	27.233	-0.210	-0.210	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.820	0.914	28.353	0.193	0.193	0.000	0.000	0.000	0.000
57	A	95	LEU	0	-0.053	-0.011	28.164	0.016	0.016	0.000	0.000	0.000	0.000
58	A	96	VAL	0	-0.004	-0.018	32.163	0.001	0.001	0.000	0.000	0.000	0.000
59	A	97	GLY	0	0.001	-0.011	34.837	0.008	0.008	0.000	0.000	0.000	0.000
60	A	98	ILE	0	-0.018	0.010	30.811	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	99	GLU	-1	-0.729	-0.819	31.037	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	100	ALA	0	-0.010	-0.007	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	101	LYS	1	0.920	0.943	35.582	0.009	0.009	0.000	0.000	0.000	0.000
64	A	102	ALA	0	0.087	0.076	32.297	0.004	0.004	0.000	0.000	0.000	0.000
65	A	103	ASN	0	0.049	0.009	31.500	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	104	THR	0	-0.080	-0.059	32.336	0.002	0.002	0.000	0.000	0.000	0.000
67	A	105	ARG	1	0.937	0.986	27.511	0.012	0.012	0.000	0.000	0.000	0.000
68	A	106	ASN	0	0.024	-0.007	25.617	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.039	0.033	20.453	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	108	TYR	0	-0.053	-0.066	23.803	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	109	LYS	1	0.836	0.923	26.540	0.040	0.040	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.037	-0.007	21.403	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	111	ALA	0	0.001	0.013	21.321	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	112	ALA	0	0.011	0.012	22.849	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	113	PRO	0	0.014	0.008	26.282	0.016	0.016	0.000	0.000	0.000	0.000
76	A	114	ALA	0	0.005	0.005	29.217	0.013	0.013	0.000	0.000	0.000	0.000
77	A	115	ILE	0	0.033	0.017	27.879	0.011	0.011	0.000	0.000	0.000	0.000
78	A	116	VAL	0	-0.066	-0.031	31.009	0.011	0.011	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.083	-0.045	33.474	0.008	0.008	0.000	0.000	0.000	0.000
80	A	118	LEU	0	0.004	0.019	32.718	0.003	0.003	0.000	0.000	0.000	0.000
81	A	119	PRO	0	0.003	-0.005	36.617	0.007	0.007	0.000	0.000	0.000	0.000
82	A	120	ASN	0	0.041	0.016	38.058	0.000	0.000	0.000	0.000	0.000	0.000
83	A	121	MET	0	0.037	0.030	36.929	0.003	0.003	0.000	0.000	0.000	0.000
84	A	122	GLY	0	0.012	0.032	39.087	0.004	0.004	0.000	0.000	0.000	0.000
85	A	123	THR	0	-0.034	-0.041	36.614	0.001	0.001	0.000	0.000	0.000	0.000
86	A	124	ALA	0	0.046	0.002	38.298	0.000	0.000	0.000	0.000	0.000	0.000
87	A	125	LYS	1	0.799	0.895	40.153	0.006	0.006	0.000	0.000	0.000	0.000
88	A	126	GLU	-1	-0.873	-0.922	42.421	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	127	PHE	0	0.032	0.017	38.826	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	128	ASN	0	-0.036	-0.016	42.133	0.004	0.004	0.000	0.000	0.000	0.000
91	A	129	THR	0	0.026	-0.011	43.956	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	130	GLU	-1	-0.876	-0.928	45.361	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	131	ALA	0	-0.007	-0.001	42.854	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	132	CYS	0	-0.067	-0.035	39.779	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	133	VAL	0	0.053	0.019	42.266	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	134	ALA	0	-0.003	-0.001	45.011	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	135	ALA	0	-0.010	-0.005	39.563	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	136	THR	0	-0.051	-0.013	40.725	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	137	PRO	0	-0.018	-0.001	37.268	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.775	-0.873	35.800	-0.108	-0.108	0.000	0.000	0.000	0.000
101	A	139	VAL	0	-0.026	-0.021	32.738	0.003	0.003	0.000	0.000	0.000	0.000
102	A	140	VAL	0	0.007	0.008	35.711	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	141	PHE	0	0.033	0.014	30.282	0.005	0.005	0.000	0.000	0.000	0.000
104	A	142	LEU	0	-0.001	0.005	33.702	0.003	0.003	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.027	0.031	33.703	0.003	0.003	0.000	0.000	0.000	0.000
106	A	144	MET	0	0.124	0.073	34.499	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	145	LYS	1	0.760	0.858	33.997	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	146	LEU	0	0.002	0.006	37.870	0.000	0.000	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.899	0.940	39.326	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	148	LYS	1	0.987	0.990	40.681	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	149	THR	0	0.000	0.003	41.575	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	ALA	0	0.043	0.016	40.040	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	151	ASP	-1	-0.862	-0.933	41.655	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	152	THR	0	-0.072	-0.030	45.016	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	LEU	0	0.002	0.004	40.654	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	154	GLU	-1	-0.738	-0.860	40.799	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	155	SER	0	-0.105	-0.063	44.642	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	156	LEU	0	-0.074	-0.037	46.395	0.001	0.001	0.000	0.000	0.000	0.000
119	A	157	GLY	0	-0.019	0.000	45.822	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	158	ILE	0	-0.068	-0.025	40.630	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	159	LYS	1	0.890	0.952	37.950	0.078	0.078	0.000	0.000	0.000	0.000
122	A	160	ALA	0	-0.006	-0.002	37.707	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	161	VAL	0	-0.007	-0.002	32.175	0.003	0.003	0.000	0.000	0.000	0.000
124	A	162	VAL	0	-0.051	-0.018	34.443	0.000	0.000	0.000	0.000	0.000	0.000
125	A	163	VAL	0	0.018	0.001	29.828	0.002	0.002	0.000	0.000	0.000	0.000
126	A	164	ASN	0	-0.008	-0.036	30.553	0.001	0.001	0.000	0.000	0.000	0.000
127	A	165	PRO	0	0.045	0.033	26.107	0.010	0.010	0.000	0.000	0.000	0.000
128	A	166	GLU	-1	-0.798	-0.878	27.624	0.040	0.040	0.000	0.000	0.000	0.000
129	A	167	ASP	-1	-0.785	-0.882	26.024	0.138	0.138	0.000	0.000	0.000	0.000
130	A	168	GLN	0	-0.005	0.013	18.844	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	169	SER	0	-0.037	-0.038	22.526	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	170	LEU	0	0.001	-0.003	24.216	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	171	LEU	0	0.003	0.009	20.438	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	172	GLU	-1	-0.798	-0.897	18.750	0.131	0.131	0.000	0.000	0.000	0.000
135	A	173	GLU	-1	-0.881	-0.924	21.752	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	174	CYS	0	-0.039	-0.016	24.990	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	175	ILE	0	0.009	0.005	19.140	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	176	THR	0	-0.040	-0.026	22.337	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	177	LEU	0	-0.045	-0.016	23.454	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	178	VAL	0	0.028	0.007	25.357	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	179	GLY	0	0.047	0.040	23.132	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	180	LYS	1	0.915	0.961	24.006	0.075	0.075	0.000	0.000	0.000	0.000
143	A	181	ILE	0	0.023	0.010	26.638	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	182	THR	0	-0.034	-0.046	25.911	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.007	0.001	26.408	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	184	ASN	0	0.011	-0.005	21.916	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	185	ALA	0	-0.015	0.001	20.812	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	186	GLY	0	0.085	0.054	18.016	0.006	0.006	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.892	0.947	16.355	0.375	0.375	0.000	0.000	0.000	0.000
150	A	188	ALA	0	0.014	-0.005	16.619	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	189	GLU	-1	-0.942	-0.974	14.868	-0.254	-0.254	0.000	0.000	0.000	0.000
152	A	190	ALA	0	0.034	0.023	12.410	0.037	0.037	0.000	0.000	0.000	0.000
153	A	191	LEU	0	0.000	0.021	12.609	0.022	0.022	0.000	0.000	0.000	0.000
154	A	192	ASN	0	-0.001	-0.029	14.593	0.099	0.099	0.000	0.000	0.000	0.000
155	A	193	ASN	0	-0.001	-0.008	11.799	0.190	0.190	0.000	0.000	0.000	0.000
156	A	194	SER	0	0.013	0.007	10.192	0.053	0.053	0.000	0.000	0.000	0.000
157	A	195	ILE	0	-0.022	-0.007	11.199	0.229	0.229	0.000	0.000	0.000	0.000
158	A	196	LYS	1	0.918	0.961	13.897	0.052	0.052	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.028	-0.018	7.356	0.076	0.076	0.000	0.000	0.000	0.000
160	A	198	PHE	0	0.044	0.016	5.502	0.201	0.201	0.000	0.000	0.000	0.000
161	A	199	LEU	0	-0.008	-0.002	10.805	0.048	0.048	0.000	0.000	0.000	0.000
162	A	200	ALA	0	-0.058	-0.020	12.036	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	201	ASP	-1	-0.836	-0.918	7.609	2.224	2.224	0.000	0.000	0.000	0.000
164	A	202	ASN	0	-0.055	-0.028	10.839	0.023	0.023	0.000	0.000	0.000	0.000
165	A	203	LYS	1	0.869	0.919	13.524	-0.591	-0.591	0.000	0.000	0.000	0.000
166	A	204	THR	0	-0.028	-0.021	12.815	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	205	ASN	0	-0.024	-0.008	9.908	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.027	-0.010	14.157	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	207	SER	0	-0.098	-0.044	17.226	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	208	GLY	0	0.001	-0.009	19.387	0.015	0.015	0.000	0.000	0.000	0.000
171	A	209	GLY	0	-0.002	-0.009	21.672	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	210	ASN	0	-0.017	-0.004	23.647	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	211	THR	0	0.023	0.013	24.349	0.023	0.023	0.000	0.000	0.000	0.000
174	A	212	PRO	0	0.030	0.030	25.243	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	213	SER	0	-0.066	-0.045	28.198	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	214	VAL	0	0.008	-0.009	26.565	0.001	0.001	0.000	0.000	0.000	0.000
177	A	215	TYR	0	-0.004	-0.020	30.001	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.006	0.008	27.241	0.002	0.002	0.000	0.000	0.000	0.000
179	A	217	ALA	0	0.031	0.027	30.906	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	218	GLY	0	0.068	0.006	31.994	0.002	0.002	0.000	0.000	0.000	0.000
181	A	219	ASN	0	0.030	-0.011	31.754	0.003	0.003	0.000	0.000	0.000	0.000
182	A	220	SER	0	-0.032	-0.007	34.492	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	221	SER	0	0.015	-0.006	37.755	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	222	VAL	0	0.087	0.052	36.009	0.004	0.004	0.000	0.000	0.000	0.000
185	A	223	LEU	0	0.010	0.026	37.559	0.007	0.007	0.000	0.000	0.000	0.000
186	A	224	SER	0	-0.034	-0.012	37.075	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	225	THR	0	-0.002	-0.013	34.342	0.009	0.009	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.024	-0.014	31.863	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	227	GLY	0	0.092	0.056	33.441	0.010	0.010	0.000	0.000	0.000	0.000
190	A	228	SER	0	-0.038	-0.042	31.933	0.004	0.004	0.000	0.000	0.000	0.000
191	A	229	LYS	1	0.814	0.908	31.321	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	230	MET	0	-0.015	0.040	31.044	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	231	TYR	0	0.023	0.001	21.475	0.010	0.010	0.000	0.000	0.000	0.000
194	A	232	GLN	0	0.056	0.016	25.506	0.023	0.023	0.000	0.000	0.000	0.000
195	A	233	ASN	0	0.030	0.023	25.943	0.028	0.028	0.000	0.000	0.000	0.000
196	A	234	THR	0	0.004	0.017	22.996	0.020	0.020	0.000	0.000	0.000	0.000
197	A	235	LEU	0	0.022	0.020	20.629	0.034	0.034	0.000	0.000	0.000	0.000
198	A	236	LEU	0	0.022	0.029	21.335	0.044	0.044	0.000	0.000	0.000	0.000
199	A	237	THR	0	-0.018	-0.023	23.180	0.032	0.032	0.000	0.000	0.000	0.000
200	A	238	ASN	0	-0.072	-0.042	18.704	0.066	0.066	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.027	0.017	18.187	0.074	0.074	0.000	0.000	0.000	0.000
202	A	240	GLY	0	0.050	0.037	19.860	0.012	0.012	0.000	0.000	0.000	0.000
203	A	241	GLY	0	0.027	0.005	21.857	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	242	LYS	1	0.823	0.898	25.368	-0.246	-0.246	0.000	0.000	0.000	0.000
205	A	243	ASN	0	0.017	-0.005	28.748	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	244	VAL	0	-0.004	-0.002	30.818	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.026	0.027	34.032	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	246	SER	0	-0.033	-0.031	32.560	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	247	GLU	-1	-0.934	-0.962	34.429	0.124	0.124	0.000	0.000	0.000	0.000
210	A	248	LEU	0	-0.031	0.001	37.341	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.033	-0.018	37.460	0.002	0.002	0.000	0.000	0.000	0.000
212	A	250	ASP	-1	-0.852	-0.931	38.409	0.084	0.084	0.000	0.000	0.000	0.000
213	A	251	THR	0	-0.023	-0.029	36.602	0.006	0.006	0.000	0.000	0.000	0.000
214	A	252	TYR	0	-0.057	-0.036	33.743	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	253	TRP	0	-0.005	0.019	30.467	0.005	0.005	0.000	0.000	0.000	0.000
216	A	254	ALA	0	0.029	0.029	36.572	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	255	ASN	0	-0.034	-0.015	38.998	0.008	0.008	0.000	0.000	0.000	0.000
218	A	256	VAL	0	0.010	0.012	39.567	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	257	SER	0	-0.019	-0.038	42.512	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	258	TYR	0	0.023	-0.037	41.527	0.004	0.004	0.000	0.000	0.000	0.000
221	A	259	GLU	-1	-0.850	-0.903	43.263	0.084	0.084	0.000	0.000	0.000	0.000
222	A	260	GLN	0	-0.024	-0.003	41.019	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	ILE	0	-0.004	0.000	37.549	0.007	0.007	0.000	0.000	0.000	0.000
224	A	262	LEU	0	-0.043	-0.023	39.262	0.008	0.008	0.000	0.000	0.000	0.000
225	A	263	ALA	0	-0.039	-0.016	41.446	0.005	0.005	0.000	0.000	0.000	0.000
226	A	264	TRP	0	0.006	-0.010	37.120	0.004	0.004	0.000	0.000	0.000	0.000
227	A	265	ASN	0	-0.052	-0.020	37.133	0.007	0.007	0.000	0.000	0.000	0.000
228	A	266	PRO	0	0.012	0.027	33.083	0.008	0.008	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.801	-0.883	30.507	0.211	0.211	0.000	0.000	0.000	0.000
230	A	268	TYR	0	-0.021	-0.027	24.820	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	269	ILE	0	-0.022	-0.013	29.860	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	270	VAL	0	-0.008	-0.003	25.295	0.008	0.008	0.000	0.000	0.000	0.000
233	A	271	ILE	0	-0.020	-0.005	28.134	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	272	ALA	0	0.013	0.003	27.845	0.010	0.010	0.000	0.000	0.000	0.000
235	A	273	ALA	0	0.006	-0.001	25.608	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	274	ASP	-1	-0.919	-0.963	27.473	0.035	0.035	0.000	0.000	0.000	0.000
237	A	275	ALA	0	-0.076	-0.016	30.538	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	276	THR	0	-0.053	-0.034	32.942	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	277	TYR	0	-0.029	-0.003	34.296	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.026	-0.048	32.110	0.006	0.006	0.000	0.000	0.000	0.000
241	A	279	VAL	0	0.049	0.013	28.649	0.002	0.002	0.000	0.000	0.000	0.000
242	A	280	ASP	-1	-0.866	-0.935	32.006	0.097	0.097	0.000	0.000	0.000	0.000
243	A	281	ASP	-1	-0.822	-0.879	34.918	0.069	0.069	0.000	0.000	0.000	0.000
244	A	282	ILE	0	-0.014	-0.011	33.440	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	283	LEU	0	-0.071	-0.035	32.605	0.002	0.002	0.000	0.000	0.000	0.000
246	A	284	ASN	0	-0.056	-0.031	36.851	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	285	ASP	-1	-0.779	-0.849	39.651	0.078	0.078	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.000	-0.012	41.483	0.005	0.005	0.000	0.000	0.000	0.000
249	A	287	ASN	0	-0.090	-0.046	43.815	0.000	0.000	0.000	0.000	0.000	0.000
250	A	288	LEU	0	0.030	0.009	37.808	0.003	0.003	0.000	0.000	0.000	0.000
251	A	289	ALA	0	0.015	0.021	39.766	0.008	0.008	0.000	0.000	0.000	0.000
252	A	290	GLY	0	0.005	0.002	41.248	0.003	0.003	0.000	0.000	0.000	0.000
253	A	291	CYS	0	-0.051	-0.012	37.167	0.006	0.006	0.000	0.000	0.000	0.000
254	A	292	ASN	0	-0.015	-0.020	34.422	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	293	ALA	0	0.035	0.027	32.482	0.002	0.002	0.000	0.000	0.000	0.000
256	A	294	VAL	0	0.047	0.010	33.397	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	LYS	1	0.822	0.921	35.944	-0.130	-0.130	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.021	-0.020	31.811	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	297	LYS	1	0.863	0.937	31.826	-0.129	-0.129	0.000	0.000	0.000	0.000
260	A	298	ASN	0	-0.022	0.021	28.660	0.007	0.007	0.000	0.000	0.000	0.000
261	A	299	VAL	0	-0.027	-0.030	29.559	0.001	0.001	0.000	0.000	0.000	0.000
262	A	300	VAL	0	0.013	0.004	24.526	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.815	0.907	26.179	-0.095	-0.095	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.012	0.013	21.990	0.012	0.012	0.000	0.000	0.000	0.000
265	A	303	PRO	0	0.012	0.014	20.418	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	304	ASN	0	0.014	-0.015	23.547	0.001	0.001	0.000	0.000	0.000	0.000
267	A	305	ASN	0	-0.023	-0.013	20.756	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	306	ILE	0	0.014	0.019	18.294	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	307	GLU	-1	-0.765	-0.859	20.501	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	308	ALA	0	0.020	0.024	22.715	0.018	0.018	0.000	0.000	0.000	0.000
271	A	309	TRP	0	-0.001	-0.014	17.778	0.018	0.018	0.000	0.000	0.000	0.000
272	A	310	ASP	-1	-0.814	-0.903	22.192	0.136	0.136	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.035	-0.034	24.512	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	312	PRO	0	0.004	0.019	23.119	0.005	0.005	0.000	0.000	0.000	0.000
275	A	313	VAL	0	-0.013	-0.008	21.050	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	314	PRO	0	0.030	0.001	18.734	0.029	0.029	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.058	0.028	16.400	0.010	0.010	0.000	0.000	0.000	0.000
278	A	316	SER	0	-0.048	-0.029	17.239	0.053	0.053	0.000	0.000	0.000	0.000
279	A	317	PHE	0	0.035	0.015	11.371	0.031	0.031	0.000	0.000	0.000	0.000
280	A	318	LEU	0	0.015	0.016	12.659	0.096	0.096	0.000	0.000	0.000	0.000
281	A	319	GLY	0	0.029	0.010	15.746	0.027	0.027	0.000	0.000	0.000	0.000
282	A	320	SER	0	-0.055	-0.041	17.119	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	321	ILE	0	0.011	0.011	11.206	0.032	0.032	0.000	0.000	0.000	0.000
284	A	322	TYR	0	-0.009	0.003	15.312	0.016	0.016	0.000	0.000	0.000	0.000
285	A	323	ILE	0	0.003	0.004	17.984	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	324	ALA	0	0.047	0.026	16.376	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	325	SER	0	-0.070	-0.041	16.071	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	326	VAL	0	-0.042	-0.011	17.837	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	327	LEU	0	-0.087	-0.039	21.479	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	328	HIS	0	-0.044	-0.021	18.807	0.005	0.005	0.000	0.000	0.000	0.000
291	A	329	PRO	0	0.022	0.011	18.069	0.081	0.081	0.000	0.000	0.000	0.000
292	A	330	GLU	-1	-0.874	-0.938	17.430	0.616	0.616	0.000	0.000	0.000	0.000
293	A	331	LYS	1	0.797	0.914	15.167	-0.581	-0.581	0.000	0.000	0.000	0.000
294	A	332	VAL	0	-0.011	-0.003	12.791	0.206	0.206	0.000	0.000	0.000	0.000
295	A	333	THR	0	0.049	0.028	12.931	-0.097	-0.097	0.000	0.000	0.000	0.000
296	A	334	LYS	1	0.854	0.897	13.817	-0.251	-0.251	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.834	-0.913	12.779	0.414	0.414	0.000	0.000	0.000	0.000
298	A	336	PHE	0	0.020	0.032	6.547	-0.103	-0.103	0.000	0.000	0.000	0.000
299	A	337	TYR	0	0.083	0.033	10.082	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	338	GLU	-1	-0.832	-0.910	12.519	0.191	0.191	0.000	0.000	0.000	0.000
301	A	339	THR	0	-0.039	-0.019	6.648	-0.211	-0.211	0.000	0.000	0.000	0.000
302	A	340	CYS	0	-0.052	-0.027	8.923	-0.073	-0.073	0.000	0.000	0.000	0.000
303	A	341	VAL	0	-0.016	-0.010	9.810	-0.190	-0.190	0.000	0.000	0.000	0.000
304	A	342	THR	0	-0.056	-0.040	10.824	-0.107	-0.107	0.000	0.000	0.000	0.000
305	A	343	LYS	1	0.873	0.919	6.208	1.129	1.129	0.000	0.000	0.000	0.000
306	A	344	PHE	0	0.041	0.043	9.452	-0.171	-0.171	0.000	0.000	0.000	0.000
307	A	345	TYR	0	-0.009	-0.050	11.609	-0.055	-0.055	0.000	0.000	0.000	0.000
308	A	346	GLU	-1	-0.792	-0.855	11.245	-0.742	-0.742	0.000	0.000	0.000	0.000
309	A	347	SER	0	-0.062	-0.042	10.079	-0.126	-0.126	0.000	0.000	0.000	0.000
310	A	348	PHE	0	-0.051	-0.017	11.450	0.010	0.010	0.000	0.000	0.000	0.000
311	A	349	TYR	0	-0.041	-0.047	15.591	0.050	0.050	0.000	0.000	0.000	0.000
312	A	350	GLY	0	0.017	0.026	16.613	0.032	0.032	0.000	0.000	0.000	0.000
313	A	351	PHE	0	-0.036	-0.025	17.223	0.019	0.019	0.000	0.000	0.000	0.000
314	A	352	THR	0	0.009	-0.024	14.685	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	353	PRO	0	-0.068	-0.028	14.823	0.037	0.037	0.000	0.000	0.000	0.000
316	A	354	ALA	0	-0.006	0.011	17.436	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER)